positions
listlengths 3
180
| cell
listlengths 9
9
| atomic_numbers
listlengths 1
60
| pbc
listlengths 3
3
| material_id
stringlengths 4
18
| reduced_formula
stringlengths 1
18
| space_group
stringclasses 174
values | chemical_system
stringlengths 1
19
| num_sites
int64 1
20
| cif
stringlengths 689
3.84k
| energy_above_hull
float64 0
0.1
| dft_band_gap
float64 0
9.72
⌀ | dft_bulk_modulus
float64 0.54
401
⌀ | dft_mag_density
float64 -0.18
0.23
⌀ | hhi_score
float64 0
9.1k
| ml_bulk_modulus
float64 1.13
399
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.6031614999999997,
2.298718,
2.2987180000000005,
0,
0,
0,
1.6031615,
0.8811537786320001,
3.716282221368,
1.6031614999999997,
3.716282221368,
0.8811537786320003,
-8.680077431420657e-17,
1.417564221368,
1.4175642213680002,
-1.9471098977003399e-16,
3.179871778632,
3.179871778632
] |
[
3.206323,
0,
1.9633065994912693e-16,
-2.8151176408424055e-16,
4.597436,
2.8151176408424055e-16,
0,
0,
4.597436
] |
[
46,
46,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-1018886
|
PdO2
|
P4_2/mnm
|
O-Pd
| 6
|
# generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20632300
_cell_length_b 4.59743600
_cell_length_c 4.59743600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdO2
_chemical_formula_sum 'Pd2 O4'
_cell_volume 67.77018245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.19166200 0.80833800 1
O O3 1 0.50000000 0.80833800 0.19166200 1
O O4 1 0.00000000 0.30833800 0.30833800 1
O O5 1 0.00000000 0.69166200 0.69166200 1
| 0.069788
| 0
| null | -0.00004
| 6,266.196499
| 196.522141
|
[
0,
0,
0,
1.7198772986316162,
1.0374861252848304,
0.3703448369413579,
-0.34582197740799403,
1.6149405868905808,
4.403869327054865
] |
[
2.9797556679511716,
0,
-0.8575964533484507,
-1.6057003467275497,
2.6524267121754113,
0.02636793734467425,
0,
0,
5.60544268
] |
[
46,
8,
8
] |
[
1,
1,
1
] |
alex<agm002170202>
|
PdO2
|
R-3m
|
O-Pd
| 3
|
# generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10069933
_cell_length_b 3.10069933
_cell_length_c 5.60544268
_cell_angle_alpha 90.48724161
_cell_angle_beta 105.54991405
_cell_angle_gamma 119.99972756
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdO2
_chemical_formula_sum 'Pd1 O2'
_cell_volume 44.30308453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1
O O1 1 0.21203587 0.60318188 0.81521774 1
O O2 1 0.78796413 0.39681812 0.18478226 1
| 0.001149
| null | null | -0.000001
| 6,266.196499
| 62.794849
|
[
2.3403491349999994,
1.3512012030899574,
7.619938293132001,
-9.873841844143527e-16,
2.7024024061799152,
3.7633272931320003,
2.3403491349999994,
1.3512012030899574,
2.792911406868001,
-9.873841844143527e-16,
2.7024024061799152,
6.649522406868001
] |
[
4.680698270000001,
0,
1.3259339058419305e-15,
-2.3403491350000016,
4.053603609269873,
2.8661010770650265e-16,
0,
0,
7.713222
] |
[
49,
49,
51,
51
] |
[
1,
1,
1
] |
mp-1007661
|
InSb
|
P6_3mc
|
In-Sb
| 4
|
# generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069827
_cell_length_b 4.68069827
_cell_length_c 7.71322200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSb
_chemical_formula_sum 'In2 Sb2'
_cell_volume 146.34832482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.01209400 1
In In1 1 0.66666667 0.33333333 0.51209400 1
Sb Sb2 1 0.33333333 0.66666667 0.63790600 1
Sb Sb3 1 0.66666667 0.33333333 0.13790600 1
| 0.016912
| 0
| null | 0.000004
| 2,720.540371
| 35.109024
|
[
2.447586525,
3.4450706408410214,
1.0584269944928992,
0.8158621749999999,
2.1702493606230417,
9.927416347335006,
2.447586525,
1.38436235975934,
4.2009545504235275,
0.8158621749999998,
4.230957641704723,
6.784888791404377,
0.815862175,
0.7113599684254704,
1.2481913541553984,
2.4475865249999997,
4.903960033038593,
9.737651987672505,
0.8158621749999998,
4.1660952488274114,
3.6239003796495712,
2.447586525,
1.4492247526366513,
7.361942962178333
] |
[
3.2634487,
0,
1.9982860023182955e-16,
-3.438391832990538e-16,
5.615320001464063,
-0.47520034817209617,
0,
0,
11.46104369
] |
[
12,
12,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] |
alex<agm002287373>
|
MgSn3
|
P2_1/m
|
Mg-Sn
| 8
|
# generated using pymatgen
data_MgSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26344870
_cell_length_b 5.63539121
_cell_length_c 11.46104369
_cell_angle_alpha 94.83716989
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn3
_chemical_formula_sum 'Mg2 Sn6'
_cell_volume 210.02716455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.61351279 0.11778757 1
Mg Mg1 1 0.25000000 0.38648721 0.88221243 1
Sn Sn2 1 0.75000000 0.24653312 0.37676387 1
Sn Sn3 1 0.25000000 0.75346688 0.62323613 1
Sn Sn4 1 0.25000000 0.12668200 0.11415982 1
Sn Sn5 1 0.75000000 0.87331800 0.88584018 1
Sn Sn6 1 0.25000000 0.74191591 0.34695436 1
Sn Sn7 1 0.75000000 0.25808409 0.65304564 1
| 0.080717
| null | null | 0.000326
| 1,529.723869
| 47.624058
|
[
1.786520987348339,
3.479524653735117,
3.345787148165334,
4.794798038237865,
1.159841551245039,
7.165584313883756,
2.262359013600269,
2.7313804595200173,
6.340163829524819,
4.431796053501233,
4.227668847950217,
7.88666222431101,
2.1495229720849713,
0.4116973570299391,
2.62470923773808,
4.3189600119859355,
1.9079857454601392,
4.171207632524271
] |
[
4.727440719654935,
0,
2.2913014115241204,
1.8538783059312691,
4.639366204980156,
2.19756298052497,
0,
0,
6.02250707
] |
[
12,
12,
48,
48,
48,
48
] |
[
1,
1,
1
] |
mp-1094694
|
MgCd2
|
C2/c
|
Cd-Mg
| 6
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25345200
_cell_length_b 5.45800940
_cell_length_c 6.02250707
_cell_angle_alpha 66.25725084
_cell_angle_beta 64.14140638
_cell_angle_gamma 61.23222039
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 132.08760488
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.08379000 0.75000000 0.25000000 1
Mg Mg1 1 0.91621000 0.25000000 0.75000000 1
Cd Cd2 1 0.24768300 0.58874000 0.74368600 1
Cd Cd3 1 0.58010900 0.91126000 0.75631400 1
Cd Cd4 1 0.41989100 0.08874000 0.24368600 1
Cd Cd5 1 0.75231700 0.41126000 0.25631400 1
| 0.025203
| 0
| null | -0.000027
| 1,221.951454
| 41.387604
|
[
0,
0,
4.15743,
2.1464385,
2.1464385,
2.93243493564,
2.1464385,
2.1464385,
5.38242506436,
-1.314314519295823e-16,
2.1464385,
1.40260047396,
-1.314314519295823e-16,
2.1464385,
6.91225952604,
2.1464385,
0,
1.40260047396,
2.1464385,
0,
6.91225952604,
0,
0,
0
] |
[
4.292877,
0,
2.628629038591646e-16,
-2.628629038591646e-16,
4.292877,
2.628629038591646e-16,
0,
0,
8.31486
] |
[
58,
13,
13,
13,
13,
13,
13,
46
] |
[
1,
1,
1
] |
mp-1213784
|
CeAl6Pd
|
P4/mmm
|
Al-Ce-Pd
| 8
|
# generated using pymatgen
data_CeAl6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29287700
_cell_length_b 4.29287700
_cell_length_c 8.31486000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl6Pd
_chemical_formula_sum 'Ce1 Al6 Pd1'
_cell_volume 153.23283324
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1
Al Al1 1 0.50000000 0.50000000 0.35267400 1
Al Al2 1 0.50000000 0.50000000 0.64732600 1
Al Al3 1 0.00000000 0.50000000 0.16868600 1
Al Al4 1 0.00000000 0.50000000 0.83131400 1
Al Al5 1 0.50000000 0.00000000 0.16868600 1
Al Al6 1 0.50000000 0.00000000 0.83131400 1
Pd Pd7 1 0.00000000 0.00000000 0.00000000 1
| 0
| 0
| null | 0.000926
| 3,544.366801
| 87.503937
|
[
3.1744853625,
2.2271976857462352,
0.006594082499635723,
1.0581617874999998,
4.624053310999956,
6.119220387652385,
3.1744853625,
2.32223501948513,
4.072655496862274,
1.0581617874999998,
4.529015977261062,
2.053158973289747,
3.1744853624999996,
6.470643861199011,
-0.11183513291199117,
1.0581617875,
0.3806071355471814,
6.237649603064012,
1.0581617874999998,
3.256376304500076,
3.905800189578843,
3.1744853625,
3.594874692246116,
2.220014280573178,
1.0581617874999998,
3.3497715304000706,
0.237168410728689,
3.1744853625,
3.5014794663461215,
5.888646059423332
] |
[
4.23264715,
0,
2.5917488920838334e-16,
-4.1951813016601686e-16,
6.851250996746192,
-1.8368047898479796,
0,
0,
7.96261926
] |
[
63,
63,
83,
83,
35,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002231665>
|
EuBiBrO2
|
P2_1/m
|
Bi-Br-Eu-O
| 10
|
# generated using pymatgen
data_EuBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23264715
_cell_length_b 7.09320041
_cell_length_c 7.96261926
_cell_angle_alpha 105.00793979
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBiBrO2
_chemical_formula_sum 'Eu2 Bi2 Br2 O4'
_cell_volume 230.90742288
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.32507898 0.07581685 1
Eu Eu1 1 0.25000000 0.67492102 0.92418315 1
Bi Bi2 1 0.75000000 0.33895051 0.58966042 1
Bi Bi3 1 0.25000000 0.66104949 0.41033958 1
Br Br4 1 0.75000000 0.94444706 0.20381858 1
Br Br5 1 0.25000000 0.05555294 0.79618142 1
O O6 1 0.25000000 0.47529660 0.60015770 1
O O7 1 0.75000000 0.52470340 0.39984230 1
O O8 1 0.25000000 0.48892845 0.14257049 1
O O9 1 0.75000000 0.51107155 0.85742951 1
| 0.042395
| null | null | 0.06065
| 4,847.882783
| 29.062031
|
[
6.0379172860548,
4.9521866898508495,
2.795959233289945,
2.4381019648309588,
1.6258887728531362,
11.019383753173914,
2.3820955399169605,
4.950232600114764,
5.193533343729984,
6.027171686209518,
1.694063320527047,
8.73666102487509,
1.4419205298562727,
1.6952622705007143,
3.2876417643921285,
7.1017005685643095,
4.944496187533574,
10.599125333474776,
4.196037980315003,
1.6265379280874968,
4.029326150948018,
4.262326979197299,
4.932254974542766,
9.904575477933012,
2.8590804430974632,
2.9681364524885434,
2.2946641017101435,
5.577313351213355,
2.958591220930235,
5.74006869276692,
2.1878390442303934,
0.35437251763106176,
4.840011420578465,
0.6085916743276695,
0.3155954284274981,
1.7934062794479804,
5.6130482570973825,
3.653670876105761,
11.606165006984831,
6.271497141306376,
6.317108434457866,
9.068982238837412,
2.921433717611506,
3.663454572852202,
8.192524374332846,
7.879477555069623,
6.333118722227769,
12.150767342004325
] |
[
5.6466628404710075,
0,
1.448797845159876,
2.8233314211704523,
6.624033003683543,
0.7243989229788148,
0,
0,
11.72828097963087
] |
[
19,
19,
19,
19,
23,
23,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-666157
|
K2VAgS4
|
P1
|
Ag-K-S-V
| 16
|
# generated using pymatgen
data_K2VAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82956400
_cell_length_b 7.23697225
_cell_length_c 11.72828098
_cell_angle_alpha 84.25524610
_cell_angle_beta 75.60969823
_cell_angle_gamma 66.24900198
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2VAgS4
_chemical_formula_sum 'K4 V2 Ag2 S8'
_cell_volume 438.68088028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.19821000 0.25239100 0.10630500 1
K K1 1 0.80473000 0.75454700 0.88621900 1
K K2 1 0.56108900 0.25268600 0.39070900 1
K K3 1 0.44741800 0.74425500 0.61306800 1
V V4 1 0.62383200 0.74407400 0.24877300 1
V V5 1 0.36718100 0.25355200 0.74836200 1
Ag Ag6 1 0.12791400 0.75444900 0.25176100 1
Ag Ag7 1 0.86620200 0.25540000 0.75125800 1
S S8 1 0.58460700 0.55191400 0.13310500 1
S S9 1 0.86819600 0.55335500 0.36740800 1
S S10 1 0.27447600 0.94650200 0.36481600 1
S S11 1 0.77644400 0.95235600 0.13959900 1
S S12 1 0.41494900 0.44842200 0.86679300 1
S S13 1 0.73011900 0.04633500 0.63605800 1
S S14 1 0.12453800 0.44694500 0.63461600 1
S S15 1 0.21897300 0.04391800 0.86364600 1
| 0.008149
| 1.2817
| null | 0.000001
| 2,780.141776
| 16.176022
|
[
6.663818805043888,
3.3120165018417715,
3.3485917542451245,
4.629506876365604,
0,
5.413144426089501,
4.62950687683308,
3.3120165018417715,
11.277284916104376,
1.0171559641054058,
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10.77610270856261,
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12.36259719876263,
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1.4629035290140004,
1.9966292760363007,
4.911962218788196,
6.470420602943415,
4.627403727647241,
8.85181888418168,
4.183759312020636,
1.9966292760363007,
8.265116606243009,
4.82290507930487,
4.627403727647241,
5.774057786326235
] |
[
5.6466628404710075,
0,
1.448797845159876,
2.8233314211704523,
6.624033003683543,
0.7243989229788148,
0,
0,
11.72828097963087
] |
[
19,
19,
19,
19,
23,
23,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-8900
|
K2VAgS4
|
Fddd
|
Ag-K-S-V
| 16
|
# generated using pymatgen
data_K2VAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82956400
_cell_length_b 7.23697225
_cell_length_c 11.72828098
_cell_angle_alpha 84.25524610
_cell_angle_beta 75.60969823
_cell_angle_gamma 66.24900198
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2VAgS4
_chemical_formula_sum 'K4 V2 Ag2 S8'
_cell_volume 438.68088028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.93013400 0.50000000 0.13973200 1
K K1 1 0.81986600 1.00000000 0.36026800 1
K K2 1 0.56986600 0.50000000 0.86026800 1
K K3 1 0.18013400 0.00000000 0.63973200 1
V V4 1 0.00000000 0.00000000 0.00000000 1
V V5 1 0.75000000 0.50000000 0.50000000 1
Ag Ag6 1 0.50000000 1.00000000 0.00000000 1
Ag Ag7 1 0.25000000 0.50000000 0.50000000 1
S S8 1 0.24517300 0.80142200 0.11319000 1
S S9 1 0.95340500 0.80142200 0.88681000 1
S S10 1 0.15978500 0.19857800 0.88681000 1
S S11 1 0.64163700 0.19857800 0.11319000 1
S S12 1 0.50482700 0.69857800 0.38681000 1
S S13 1 0.59021500 0.30142200 0.61319000 1
S S14 1 0.79659500 0.69857800 0.61319000 1
S S15 1 0.10836300 0.30142200 0.38681000 1
| 0
| 1.305
| null | -0.000002
| 2,780.141776
| 16.594465
|
[
4.2731553623956415,
0.6529364159781202,
7.453227222094122,
2.549951052774502,
6.368031720111174,
1.7577356234526313,
4.323533164272203,
1.2576864532349512,
3.68365502411952,
5.018322115551923,
4.395249622231092,
7.319985102168636,
2.4995732508979405,
5.763281682854342,
5.527307821427233,
1.8047842996182197,
2.6257185138582004,
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5.076329098997971,
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3.5129853599102088,
1.7467773161721722,
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5.7536921878512395,
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1.5958320758473177,
7.671488318537191,
3.6128042962997595,
0.8725695006469267,
5.229041072084492,
5.350482159664903,
2.711767639753474,
7.631797141629848,
3.2103021188703837,
6.148398635442367,
3.9819217734622616,
1.4726242555052402,
4.30920049633582,
1.5791657039169058,
0.41717054190930297,
1.9680159838705773,
2.84749597187046,
3.5349275939720353,
4.496146761750249,
6.29891792761393,
6.40593587326084,
5.052952152218716,
6.363466873676293,
3.288178821198108,
2.5248213743390444,
2.9120449179328234
] |
[
5.538217592799289,
0,
1.1289030150194757,
1.2848888223708541,
7.0209681360892935,
0.8893004105272778,
0,
0,
7.19275942
] |
[
11,
11,
32,
32,
32,
32,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004974127>
|
NaGe2SbO6
|
C2/c
|
Ge-Na-O-Sb
| 20
|
# generated using pymatgen
data_NaGe2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65210369
_cell_length_b 7.19275942
_cell_length_c 7.19275942
_cell_angle_alpha 82.89787497
_cell_angle_beta 78.47874305
_cell_angle_gamma 78.47874305
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGe2SbO6
_chemical_formula_sum 'Na2 Ge4 Sb2 O12'
_cell_volume 279.68073443
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.09299806 0.90700194 1
Na Na1 1 0.25000000 0.90700194 0.09299806 1
Ge Ge2 1 0.73911276 0.17913291 0.37398240 1
Ge Ge3 1 0.76088724 0.62601760 0.82086709 1
Ge Ge4 1 0.26088724 0.82086709 0.62601760 1
Ge Ge5 1 0.23911276 0.37398240 0.17913291 1
Sb Sb6 1 0.75000000 0.71809007 0.28190993 1
Sb Sb7 1 0.25000000 0.28190993 0.71809007 1
O O8 1 0.83804945 0.98539784 0.22729516 1
O O9 1 0.66195055 0.77270484 0.01460216 1
O O10 1 0.16195055 0.01460216 0.77270484 1
O O11 1 0.33804945 0.22729516 0.98539784 1
O O12 1 0.62350704 0.12428051 0.61376158 1
O O13 1 0.87649296 0.38623842 0.87571949 1
O O14 1 0.37649296 0.87571949 0.38623842 1
O O15 1 0.12350704 0.61376158 0.12428051 1
O O16 1 0.01029377 0.28030550 0.35961157 1
O O17 1 0.48970623 0.64038843 0.71969450 1
O O18 1 0.98970623 0.71969450 0.64038843 1
O O19 1 0.51029377 0.35961157 0.28030550 1
| 0.044636
| null | null | 0.000045
| 1,941.601747
| 58.176041
|
[
7.729058065824879,
3.751288256584142,
4.093602340939945,
4.5388389358554715,
0,
6.733238200700286,
1.4694404902483118,
1.8612931225234826,
5.710246868157758,
4.662891941789662,
1.8612931225234826,
3.0602040419094774,
1.5934934347014782,
0,
2.0372126888546114,
4.535606614283529,
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1.8641645752828477,
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0,
0,
3.066166185428126,
3.5325810580842276,
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2.0800003210233973,
5.41862376446794,
3.0661661852784747,
0,
4.385225444777449
] |
[
6.1323323705569495,
0,
2.066796639554897,
3.066166185516242,
5.612581379107625,
1.033398319542806,
0,
0,
6.70365425
] |
[
57,
57,
57,
57,
57,
57,
6,
6,
8,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004623875>
|
La6C2OF3
|
C2/m
|
C-F-La-O
| 12
|
# generated using pymatgen
data_La6C2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47125557
_cell_length_b 6.47845328
_cell_length_c 6.70365425
_cell_angle_alpha 80.82136268
_cell_angle_beta 71.37450020
_cell_angle_gamma 60.03674554
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6C2OF3
_chemical_formula_sum 'La6 C2 O1 F3'
_cell_volume 230.72780956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.92619256 0.66837129 0.22206648 1
La La1 1 0.74014888 0.00000000 0.77621858 1
La La2 1 0.07380744 0.33162871 0.77793352 1
La La3 1 0.59456386 0.33162871 0.22206648 1
La La4 1 0.25985112 0.00000000 0.22378142 1
La La5 1 0.40543614 0.66837129 0.77793352 1
C C6 1 0.33392984 0.33214032 0.00000000 1
C C7 1 0.66607016 0.66785968 0.00000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
F F9 1 0.18529801 0.62940398 0.50000000 1
F F10 1 0.81470199 0.37059602 0.50000000 1
F F11 1 0.50000000 0.00000000 0.50000000 1
| 0.06379
| null | null | -0.00003
| 2,890.15889
| 83.632889
|
[
1.0392379774999998,
2.229201092069056,
6.295948764816883,
1.0392379774999996,
5.979366532069056,
9.139082060183117,
3.1177139324999996,
5.271129787930944,
3.9940717851831167,
3.1177139325,
1.520964347930944,
1.1509384898168837,
1.0392379775,
1.4623037350953023,
9.430136423342127,
1.0392379774999998,
5.212469175095302,
6.0048944016578725,
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1.0392379774999998,
2.831989259302381,
5.524840452751464,
1.0392379774999996,
6.5821546993023805,
9.910190372248536,
3.1177139324999996,
4.668341620697619,
4.765180097248536,
3.1177139325,
0.9181761806976192,
0.3798301777514642
] |
[
4.15695191,
0,
2.545398925395488e-16,
-4.592628102369025e-16,
7.50033088,
4.592628102369025e-16,
0,
0,
10.29002055
] |
[
1,
1,
1,
1,
82,
82,
82,
82,
35,
35,
35,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643727
|
HPbBrO
|
Pnma
|
Br-H-O-Pb
| 16
|
# generated using pymatgen
data_HPbBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15695191
_cell_length_b 7.50033088
_cell_length_c 10.29002055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPbBrO
_chemical_formula_sum 'H4 Pb4 Br4 O4'
_cell_volume 320.82755781
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.25000000 0.29721370 0.61184997 1
H H1 1 0.25000000 0.79721370 0.88815003 1
H H2 1 0.75000000 0.70278630 0.38815003 1
H H3 1 0.75000000 0.20278630 0.11184997 1
Pb Pb4 1 0.25000000 0.19496523 0.91643514 1
Pb Pb5 1 0.25000000 0.69496523 0.58356486 1
Pb Pb6 1 0.75000000 0.80503477 0.08356486 1
Pb Pb7 1 0.75000000 0.30503477 0.41643514 1
Br Br8 1 0.75000000 0.06168175 0.67956475 1
Br Br9 1 0.75000000 0.56168175 0.82043525 1
Br Br10 1 0.25000000 0.93831825 0.32043525 1
Br Br11 1 0.25000000 0.43831825 0.17956475 1
O O12 1 0.25000000 0.37758191 0.53691248 1
O O13 1 0.25000000 0.87758191 0.96308752 1
O O14 1 0.75000000 0.62241809 0.46308752 1
O O15 1 0.75000000 0.12241809 0.03691248 1
| 0.094944
| 3.1006
| null | null | 3,075.839136
| 17.846001
|
[
4.2676038545764285,
1.623677287362935,
6.087098316997499,
2.4655493737518617,
4.664766869150891,
2.576946738405326,
5.286028007591876,
5.649999864897551,
2.373300621710154,
1.4471252207364143,
0.638444291616275,
6.290744433692671,
5.183168991437174,
4.995458351044991,
5.652605548420011,
1.549984236891116,
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3.0114395069828137,
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2.0164984572064846,
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7.122562995375506,
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4.414354735194624,
4.716654771121806,
1.2475122421242788,
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4.85691753337311,
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6.846201823232848,
1.8762356949551802,
0.18344504659166533,
1.8178432321699773,
5.679479977127551,
5.612340196492995,
4.2496903202082015,
4.451654985187258,
3.944485645663927,
2.1047789073913,
2.2814982431410322,
2.343958510849899,
6.559266148011525
] |
[
5.142544604564222,
0,
1.410225344232774,
1.5906086237640684,
6.288444156513826,
0.7267436411700514,
0,
0,
6.52707607
] |
[
3,
3,
31,
31,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6745
|
LiGa(SiO3)2
|
C2/c
|
Ga-Li-O-Si
| 20
|
# generated using pymatgen
data_LiGa(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33240101
_cell_length_b 6.52707607
_cell_length_c 6.52707607
_cell_angle_alpha 83.60726579
_cell_angle_beta 74.66492468
_cell_angle_gamma 74.66492468
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa(SiO3)2
_chemical_formula_sum 'Li2 Ga2 Si4 O12'
_cell_volume 211.07653194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25820016 0.74179984 1
Li Li1 1 0.25000000 0.74179984 0.25820016 1
Ga Ga2 1 0.75000000 0.89847341 0.10152659 1
Ga Ga3 1 0.25000000 0.10152659 0.89847341 1
Si Si4 1 0.76219274 0.79438701 0.61289715 1
Si Si5 1 0.23780726 0.20561299 0.38710285 1
Si Si6 1 0.26219274 0.61289715 0.79438701 1
Si Si7 1 0.73780726 0.38710285 0.20561299 1
O O8 1 0.94873286 0.35478436 0.35576733 1
O O9 1 0.44873286 0.35576733 0.35478436 1
O O10 1 0.05126714 0.64521564 0.64423267 1
O O11 1 0.55126714 0.64423267 0.64521564 1
O O12 1 0.14417716 0.80161830 0.97082823 1
O O13 1 0.17163847 0.10751530 0.62725939 1
O O14 1 0.85582284 0.19838170 0.02917177 1
O O15 1 0.64417716 0.97082823 0.80161830 1
O O16 1 0.35582284 0.02917177 0.19838170 1
O O17 1 0.82836153 0.89248470 0.37274061 1
O O18 1 0.67163847 0.62725939 0.10751530 1
O O19 1 0.32836153 0.37274061 0.89248470 1
| 0.039979
| 4.5071
| null | null | 1,161.532465
| 113.92128
|
[
2.163487767578656,
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3.747270734999999,
6.490463302735969,
4.589450614407039,
11.241812204999997,
4.326975535157312,
3.0596337429380247,
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0,
0,
5.724618013177008,
1.0830687951738311,
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4.357776677208642,
5.904647568918831,
6.162826878701625,
4.3577766772086415,
7.494541469999997,
3.409049863385157,
4.357776677208643,
9.084435371081165,
5.2449012069294705,
1.7614908086674073,
5.904647568918831
] |
[
6.490463302735971,
0,
3.747270734999999,
2.1634877675786552,
6.119267485876054,
3.7472707349999985,
0,
0,
7.494541469999999
] |
[
55,
55,
3,
27,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
mp-6884
|
Cs2LiCo(CN)6
|
Fm-3m
|
C-Co-Cs-Li-N
| 16
|
# generated using pymatgen
data_Cs2LiCo(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49454147
_cell_length_b 7.49454147
_cell_length_c 7.49454147
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCo(CN)6
_chemical_formula_sum 'Cs2 Li1 Co1 C6 N6'
_cell_volume 297.65981254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.17699321 0.82300679 0.82300679 1
C C5 1 0.82300679 0.17699321 0.17699321 1
C C6 1 0.17699321 0.17699321 0.82300679 1
C C7 1 0.82300679 0.82300679 0.17699321 1
C C8 1 0.17699321 0.82300679 0.17699321 1
C C9 1 0.82300679 0.17699321 0.82300679 1
N N10 1 0.28785975 0.71214025 0.71214025 1
N N11 1 0.28785975 0.28785975 0.71214025 1
N N12 1 0.71214025 0.28785975 0.28785975 1
N N13 1 0.71214025 0.71214025 0.28785975 1
N N14 1 0.28785975 0.71214025 0.28785975 1
N N15 1 0.71214025 0.28785975 0.71214025 1
| 0.037137
| 4.2816
| null | null | 3,815.558666
| 21.708275
|
[
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1.523670800552007,
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3.8284376328946936,
1.5151981198789577,
6.880720372874238
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[
5.5768491523286405,
0,
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5.533472675391554,
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0,
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[
56,
56,
56,
56,
11,
29,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6841
|
Ba4NaCu(CO5)2
|
I-42m
|
Ba-C-Cu-Na-O
| 18
|
# generated using pymatgen
data_Ba4NaCu(CO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91377606
_cell_length_b 5.91377606
_cell_length_c 8.88710019
_cell_angle_alpha 109.43376077
_cell_angle_beta 109.43376077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4NaCu(CO5)2
_chemical_formula_sum 'Ba4 Na1 Cu1 C2 O10'
_cell_volume 274.25006797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.61685162 0.11685162 0.23370325 1
Ba Ba1 1 0.88314838 0.38314838 0.76629675 1
Ba Ba2 1 0.38314838 0.88314838 0.76629675 1
Ba Ba3 1 0.11685162 0.61685162 0.23370325 1
Na Na4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
C C6 1 0.23356147 0.23356147 0.46712293 1
C C7 1 0.76643853 0.76643853 0.53287707 1
O O8 1 0.59064352 0.59064352 0.45325669 1
O O9 1 0.40935648 0.13738683 0.54674331 1
O O10 1 0.85029255 0.85029255 0.70058510 1
O O11 1 0.14970745 0.14970745 0.29941490 1
O O12 1 0.13738683 0.40935648 0.54674331 1
O O13 1 0.86261317 0.86261317 0.45325669 1
O O14 1 0.72057334 0.72057334 0.99439744 1
O O15 1 0.72617591 0.27942666 0.00560256 1
O O16 1 0.27942666 0.72617591 0.00560256 1
O O17 1 0.27382409 0.27382409 0.99439744 1
| 0
| 1.0292
| null | -0
| 1,783.513607
| 60.380077
|
[
1.6719494520415985,
2.331412753794439,
2.9521543354229856,
0,
0,
0,
3.2974427998560882,
1.1657063768972198,
0.08202735391515859,
0.04645610422710882,
3.4971191306916594,
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[
4.922936147670578,
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4.662825507588878,
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0,
0,
5.740253961507827
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[
56,
57,
30,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-677191
|
BaLaZnRuO6
|
I-4
|
Ba-La-O-Ru-Zn
| 10
|
# generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65763200
_cell_length_b 5.65763200
_cell_length_c 5.74025396
_cell_angle_alpha 119.52500038
_cell_angle_beta 119.52500038
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaZnRuO6
_chemical_formula_sum 'Ba1 La1 Zn1 Ru1 O6'
_cell_volume 131.76633715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.25000000 0.75000000 0.50000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.50739900 0.00739900 0.01479800 1
O O5 1 0.96079500 0.97634700 0.54000700 1
O O6 1 0.43634000 0.03920500 0.45999300 1
O O7 1 0.99260100 0.49260100 0.98520200 1
O O8 1 0.02365300 0.42078800 0.45999300 1
O O9 1 0.57921200 0.56366000 0.54000700 1
| 0.043951
| 0.4756
| null | null | 3,206.365552
| 128.372955
|
[
0,
0,
16.877182743806,
0,
0,
8.487198520680002,
2.1313895,
0,
5.718914517866,
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0,
14.094248159386,
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0,
12.688265469714,
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[
4.262779,
0,
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4.262779,
2.6101993289112775e-16,
0,
0,
16.898018
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[
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46
] |
[
1,
1,
1
] |
mp-1226920
|
Ce2Al11Pd3
|
P4mm
|
Al-Ce-Pd
| 16
|
# generated using pymatgen
data_Ce2Al11Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26277900
_cell_length_b 4.26277900
_cell_length_c 16.89801800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Al11Pd3
_chemical_formula_sum 'Ce2 Al11 Pd3'
_cell_volume 307.05869768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.99876700 1
Ce Ce1 1 0.00000000 0.00000000 0.50226000 1
Al Al2 1 0.50000000 0.00000000 0.33843700 1
Al Al3 1 0.50000000 0.00000000 0.83407700 1
Al Al4 1 0.00000000 0.50000000 0.33843700 1
Al Al5 1 0.00000000 0.50000000 0.83407700 1
Al Al6 1 0.50000000 0.00000000 0.16611500 1
Al Al7 1 0.50000000 0.00000000 0.66574200 1
Al Al8 1 0.00000000 0.50000000 0.16611500 1
Al Al9 1 0.00000000 0.50000000 0.66574200 1
Al Al10 1 0.50000000 0.50000000 0.92672400 1
Al Al11 1 0.50000000 0.50000000 0.07311800 1
Al Al12 1 0.50000000 0.50000000 0.56857700 1
Pd Pd13 1 0.00000000 0.00000000 0.24834000 1
Pd Pd14 1 0.00000000 0.00000000 0.75087300 1
Pd Pd15 1 0.50000000 0.50000000 0.42260100 1
| 0.028413
| 0
| null | 0.003184
| 4,149.996751
| 88.160316
|
[
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12.373840150483103,
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2.0712584930985543,
5.249478476216699,
2.915159937338414,
3.952218754835456,
10.828752914794046
] |
[
7.790341108177246,
0,
2.021925578027406,
2.6245585405520995,
7.043405300171119,
3.373534783480589,
0,
0,
9.38511057
] |
[
81,
81,
47,
47,
33,
33,
33,
33,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-677611
|
TlAgAs2PbS5
|
P-1
|
Ag-As-Pb-S-Tl
| 20
|
# generated using pymatgen
data_TlAgAs2PbS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04845312
_cell_length_b 8.23884717
_cell_length_c 9.38511057
_cell_angle_alpha 65.82865256
_cell_angle_beta 75.45033288
_cell_angle_gamma 65.71921026
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgAs2PbS5
_chemical_formula_sum 'Tl2 Ag2 As4 Pb2 S10'
_cell_volume 514.96598960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.71487346 0.84815363 0.85956829 1
Tl Tl1 1 0.28512654 0.15184637 0.14043171 1
Ag Ag2 1 0.88687957 0.24840627 0.90925625 1
Ag Ag3 1 0.11312043 0.75159373 0.09074375 1
As As4 1 0.89440560 0.96235227 0.35780389 1
As As5 1 0.54845527 0.38431630 0.19280162 1
As As6 1 0.45154473 0.61568370 0.80719838 1
As As7 1 0.10559440 0.03764773 0.64219611 1
Pb Pb8 1 0.75193727 0.53998997 0.40818204 1
Pb Pb9 1 0.24806273 0.46001003 0.59181796 1
S S10 1 0.81484007 0.43887671 0.08776734 1
S S11 1 0.87417885 0.70592939 0.57347119 1
S S12 1 0.78669009 0.92383470 0.17692526 1
S S13 1 0.63743592 0.18370385 0.44254107 1
S S14 1 0.37338403 0.64657269 0.25719481 1
S S15 1 0.62661597 0.35342731 0.74280519 1
S S16 1 0.36256408 0.81629615 0.55745893 1
S S17 1 0.21330991 0.07616530 0.82307474 1
S S18 1 0.12582115 0.29407061 0.42652881 1
S S19 1 0.18515993 0.56112329 0.91223266 1
| 0
| 1.588
| null | null | 3,148.629101
| 22.016397
|
[
0,
0,
0
] |
[
2.835114174052417,
0,
-0.9286342888150763,
-0.4828134681221022,
3.4236716387350166,
-1.474026237651621,
0,
0,
4.792109299943443
] |
[
53
] |
[
1,
1,
1
] |
mp-639751
|
I
|
Immm
|
I
| 1
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98332600
_cell_length_b 3.75864200
_cell_length_c 4.79210930
_cell_angle_alpha 113.08958414
_cell_angle_beta 108.13607437
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I1
_cell_volume 46.51460886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.00000000 0.00000000 0.00000000 1
| 0.082241
| 0
| null | 0.000001
| 4,800
| 5.849873
|
[
5.1412421152476036,
3.37993891451577,
3.4894918116464715,
2.237276455008904,
3.6808004061230646,
8.794164774481615,
4.3642464611836465,
5.493691968791388,
9.73468568759173,
3.0142721090728615,
1.5670473518474466,
2.548970898536357,
5.8340160894762025,
0.37118730252957594,
8.485005545907438,
1.5445024807803052,
6.689552018109258,
3.798651040220649,
1.8333855694872467,
5.125719773911465,
6.300465394524347,
5.54513300076926,
1.9350195467273696,
5.98319119160374
] |
[
6.779202634053715,
0,
0.6412288468785258,
0.5993159362027924,
7.0607393206388345,
1.9627805392495612,
0,
0,
9.6796472
] |
[
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002216822>
|
I
|
P-1
|
I
| 8
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80946127
_cell_length_b 7.35294001
_cell_length_c 9.67964720
_cell_angle_alpha 74.51784743
_cell_angle_beta 84.59660300
_cell_angle_gamma 83.89898685
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I8
_cell_volume 463.32776070
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.71606544 0.47869476 0.21599519 1
I I1 1 0.28393456 0.52130524 0.78400481 1
I I2 1 0.57498526 0.77806186 0.80982537 1
I I3 1 0.42501474 0.22193814 0.19017463 1
I I4 1 0.85592805 0.05257060 0.80922115 1
I I5 1 0.14407195 0.94742940 0.19077885 1
I I6 1 0.20626529 0.72594661 0.49003111 1
I I7 1 0.79373471 0.27405339 0.50996889 1
| 0.014046
| null | null | 0.000009
| 4,800
| 2.811414
|
[
2.1258852741813095,
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11.399792802733936,
4.310847265818691,
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6.763803535
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[
6.43673254,
0,
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5.416448457274766e-16,
0,
0,
13.52760707
] |
[
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm004466630>
|
I
|
Pmmn
|
I
| 12
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43673254
_cell_length_b 8.84573162
_cell_length_c 13.52760707
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I12
_cell_volume 770.22959633
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.33027398 0.00000000 0.84270579 1
I I1 1 0.66972602 0.50000000 0.34270579 1
I I2 1 0.66972602 0.50000000 0.65729421 1
I I3 1 0.33027398 0.00000000 0.15729421 1
I I4 1 0.97724900 0.50000000 0.00000000 1
I I5 1 0.02275100 0.00000000 0.50000000 1
I I6 1 0.96742867 0.00000000 0.28554069 1
I I7 1 0.03257133 0.50000000 0.78554069 1
I I8 1 0.03257133 0.50000000 0.21445931 1
I I9 1 0.96742867 0.00000000 0.71445931 1
I I10 1 0.65117199 0.00000000 0.00000000 1
I I11 1 0.34882801 0.50000000 0.50000000 1
| 0.02022
| null | null | -0
| 4,800
| 3.515662
|
[
-7.891488861706428e-17,
1.2887779345360297,
5.752322630849674,
2.9268372799999995,
5.7258835052269506,
1.4476819775829493,
2.92683728,
1.817285406545019,
6.078558346650266,
2.9268372799999995,
3.9880738724787785,
3.5811164547326366
] |
[
5.85367456,
0,
3.584341906577146e-16,
-3.5774500611276893e-16,
5.84241932223797,
-0.3970877351041596,
0,
0,
7.05198168
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002088480>
|
I
|
Pm
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85367456
_cell_length_b 5.85589807
_cell_length_c 7.05198168
_cell_angle_alpha 93.88820350
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 241.17510301
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.00000000 0.22058977 0.82812412 1
I I1 1 0.50000000 0.98005350 0.26047277 1
I I2 1 0.50000000 0.31105015 0.87947939 1
I I3 1 0.50000000 0.68260658 0.54625371 1
| 0.070303
| null | null | 0
| 4,800
| 2.547276
|
[
1.6210490133985236,
4.9554617326194546,
-0.778414699074659,
3.9561250854534302,
3.396097053316089,
-0.778414699074659,
2.4393176011819606,
1.1247484012365736,
3.1505508086362357,
0.10424152912705457,
2.6841130805399387,
3.150550808636235
] |
[
6.582599231888367,
0,
-2.6571910471737814,
-2.522232617307882,
6.080210133856028,
-2.657191047173781,
0,
0,
7.686518203909139
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003812197>
|
I
|
Fmmm
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09868135
_cell_length_b 7.09868135
_cell_length_c 7.68651820
_cell_angle_alpha 111.98240096
_cell_angle_beta 111.98240096
_cell_angle_gamma 100.91554115
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 307.64202644
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.44145072 0.18498513 0.62643584 1
I I1 1 0.18498513 0.44145072 0.62643584 1
I I2 1 0.55854928 0.81501487 0.37356416 1
I I3 1 0.81501487 0.55854928 0.37356416 1
| 0.088469
| null | null | 0.000026
| 4,800
| 2.772775
|
[
-1.2609433031198862,
2.529061972323683,
3.5044954719698995,
3.7542341333415954,
1.6232696185513527,
0.8612840961872715
] |
[
4.998602982684009,
0,
-0.023799539227865128,
-2.5053121524622997,
4.152331590875035,
-1.3422797026149642,
0,
0,
5.73185881
] |
[
53,
53
] |
[
1,
1,
1
] |
alex<agm002088476>
|
I
|
C2/m
|
I
| 2
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99865964
_cell_length_b 5.03191429
_cell_length_c 5.73185881
_cell_angle_alpha 105.47115977
_cell_angle_beta 90.27279679
_cell_angle_gamma 119.77589246
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I2
_cell_volume 118.96964227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.05300841 0.60907033 0.75425790 1
I I1 1 0.94699159 0.39092967 0.24574210 1
| 0.065666
| null | null | 0.00002
| 4,800
| 3.828087
|
[
1.5909201410617633,
0.882774286933362,
2.4605608912475176,
4.083304913431142,
4.462435228817979,
6.965431628591563,
2.8371125272464526,
2.6726047578756704,
0.48773722991954016,
0.39042062573461234,
2.6726047578756704,
4.460956426554843
] |
[
4.8933838030236805,
0,
0.5040796667293931,
0.7808412514692247,
5.345209515751341,
0.4713947931096873,
0,
0,
8.45051806
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002088479>
|
I
|
P-1
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91927854
_cell_length_b 5.42247092
_cell_length_c 8.45051806
_cell_angle_alpha 85.01277766
_cell_angle_beta 84.11856411
_cell_angle_gamma 81.24839361
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 221.03311652
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.29876306 0.16515242 0.26413866 1
I I1 1 0.70123694 0.83484758 0.73586134 1
I I2 1 0.50000000 0.50000000 0.00000000 1
I I3 1 0.00000000 0.50000000 0.50000000 1
| 0.000874
| null | null | -0.000045
| 4,800
| 2.931985
|
[
1.2645884626605797,
3.2289795620145236,
0.36471339202003905,
0,
0,
3.48690534,
3.9574020151908327,
1.6078466076155555,
3.2657149000598573,
3.5470810005174656,
4.850112516413492,
6.452682036856062
] |
[
4.9753060903871384,
0,
2.015159472875841,
2.5291769253211593,
6.457959124029047,
0.7294267840400781,
0,
0,
6.97381068
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002088490>
|
I
|
Imma
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36791751
_cell_length_b 6.97381068
_cell_length_c 6.97381068
_cell_angle_alpha 83.99615799
_cell_angle_beta 67.95046462
_cell_angle_gamma 67.95046462
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 224.07079224
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.00000000 0.50000000 0.00000000 1
I I1 1 0.00000000 0.00000000 0.50000000 1
I I2 1 0.66884518 0.24897132 0.24897132 1
I I3 1 0.33115482 0.75102868 0.75102868 1
| 0.002173
| null | null | -0
| 4,800
| 2.41451
|
[
0.4428990664215679,
0.061361162542488884,
1.3145825642097904,
2.896752187531263,
4.446955299883939,
1.4443915483038037
] |
[
4.704336891125325,
0,
-1.3761221154471968,
-1.3646856371724938,
4.508316462426428,
-1.5897751420392092,
0,
0,
5.72487137
] |
[
53,
53
] |
[
1,
1,
1
] |
alex<agm002088473>
|
I
|
P-1
|
I
| 2
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90147913
_cell_length_b 4.97138504
_cell_length_c 5.72487137
_cell_angle_alpha 108.64993255
_cell_angle_beta 106.30536005
_cell_angle_gamma 100.00216510
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I2
_cell_volume 121.41673267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.09809530 0.01361066 0.25698596 1
I I1 1 0.90190470 0.98638934 0.74301404 1
| 0.06298
| null | null | -0
| 4,800
| 3.176054
|
[
0,
0,
0,
2.1223138231871768,
2.4082536913322654,
-0.2776778381443803,
1.3271278353997635,
1.5059320980492925,
3.7428287269771494,
2.835107082517192,
0.9785464473453898,
1.732575444610469,
0.614334576069748,
2.9356393420361684,
1.7325754442222998
] |
[
3.9454933357409154,
0,
-1.3989884150013616,
-0.4960516771539746,
3.914185789381558,
-1.3989884157776995,
0,
0,
6.26312771961183
] |
[
58,
13,
13,
13,
46
] |
[
1,
1,
1
] |
mp-1226634
|
CeAl3Pd
|
I-4m2
|
Al-Ce-Pd
| 5
|
# generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18617800
_cell_length_b 4.18617800
_cell_length_c 6.26312772
_cell_angle_alpha 109.52342906
_cell_angle_beta 109.52342906
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl3Pd
_chemical_formula_sum 'Ce1 Al3 Pd1'
_cell_volume 96.72394871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.61526300 0.61526300 0.23052600 1
Al Al2 1 0.38473700 0.38473700 0.76947400 1
Al Al3 1 0.25000000 0.75000000 0.50000000 1
Pd Pd4 1 0.75000000 0.25000000 0.50000000 1
| 0.074289
| 0
| null | 0.003774
| 4,173.267515
| 97.339287
|
[
1.5784003553570076,
2.29825091828347,
3.015569849594062e-16,
1.5784003553570076,
2.29825091828347,
4.655315235,
0.5668126907627554,
0.8253151886459018,
6.9829728525,
2.5899880199512597,
3.7711866479210387,
2.3276576175000003
] |
[
4.924799299999999,
0,
3.015569849594062e-16,
-1.7679985892859842,
4.596501836566941,
3.0155698495940627e-16,
0,
0,
9.31063047
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002154442>
|
I
|
Cmcm
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92479930
_cell_length_b 4.92479930
_cell_length_c 9.31063047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.03874096
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 210.76333626
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.50000000 0.50000000 1.00000000 1
I I1 1 0.50000000 0.50000000 0.50000000 1
I I2 1 0.17955289 0.17955289 0.25000000 1
I I3 1 0.82044711 0.82044711 0.75000000 1
| 0
| null | null | -0.000047
| 4,800
| 3.454624
|
[
2.0185184702556502,
0.27577367701540645,
1.4473412850000003,
-1.908637947084741e-8,
4.300273144085841,
4.342023855000001
] |
[
4.0370369,
0,
2.471972158812377e-16,
-2.0185184488307297,
4.576046821101247,
3.0625121595694535e-16,
0,
0,
5.78936514
] |
[
53,
53
] |
[
1,
1,
1
] |
alex<agm004466628>
|
I
|
Cmcm
|
I
| 2
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03703690
_cell_length_b 5.00146191
_cell_length_c 5.78936514
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.80252943
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I2
_cell_volume 106.95082026
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.53013231 0.06026461 0.25000000 1
I I1 1 0.46986769 0.93973539 0.75000000 1
| 0.099596
| null | null | -0.000007
| 4,800
| 3.141159
|
[
3.6596035949999997,
3.6673873598061286,
3.7741494263449815,
1.2198678649999999,
5.102202960796286,
-1.2889759059375583,
3.659603595,
1.434815600990158,
9.14742869771746,
1.2198678649999997,
8.639313432025206,
3.3311275886550127,
3.6596035949999997,
7.204497831035048,
8.394252920937554,
1.2198678649999994,
10.871885190841176,
-2.0421516827174657,
3.659603595,
2.0791374744257807,
6.170221067717827,
1.2198678649999997,
6.383136928822473,
1.2845246630459661,
3.6596035949999997,
4.303999454396693,
9.324857625328141,
1.2198678649999994,
10.227563317405554,
0.9350559472821686,
3.6596035949999997,
5.923563863008862,
5.8207523519540265,
1.2198678649999997,
8.002701337434642,
-2.2195806103281464
] |
[
4.87947146,
0,
2.9878145525099314e-16,
-7.53568086639022e-16,
12.306700791831334,
-7.105277015000006,
0,
0,
14.21055403
] |
[
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm004466626>
|
I
|
P6_3/m
|
I
| 12
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87947146
_cell_length_b 14.21055403
_cell_length_c 14.21055403
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I12
_cell_volume 853.34654573
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.75000000 0.88341184 0.29799923 1
I I1 1 0.25000000 0.29799923 0.41458739 1
I I2 1 0.75000000 0.41458739 0.11658816 1
I I3 1 0.25000000 0.11658816 0.70200077 1
I I4 1 0.75000000 0.70200077 0.58541261 1
I I5 1 0.25000000 0.58541261 0.88341184 1
I I6 1 0.75000000 0.65027187 0.16894353 1
I I7 1 0.25000000 0.16894353 0.51867166 1
I I8 1 0.75000000 0.51867166 0.34972813 1
I I9 1 0.25000000 0.34972813 0.83105647 1
I I10 1 0.75000000 0.83105647 0.48132834 1
I I11 1 0.25000000 0.48132834 0.65027187 1
| 0.08462
| null | null | -0
| 4,800
| 3.391479
|
[
4.067071384999999,
9.40028958502506,
9.10594949947058,
4.067071385,
3.237539114974941,
3.5318792005294215,
4.067071384999999,
9.10594949947058,
3.237539114974942,
4.067071385,
3.531879200529421,
9.40028958502506,
-2.8935557406323753e-16,
4.725535138207982,
12.559296474188478,
-4.844882492181403e-16,
7.912293561792018,
0.07853222581152249,
-7.69035111332878e-16,
12.559296474188478,
7.912293561792019,
-4.808711948499879e-18,
0.078532225811522,
4.725535138207982,
4.067071385,
6.475088340212842,
9.352549049706226,
4.067071385,
6.162740359787158,
3.285279650293775,
4.067071384999999,
9.352549049706226,
6.162740359787159,
4.067071385,
3.285279650293774,
6.475088340212843,
-6.445567142519113e-16,
10.526409977157115,
11.65421600288118,
-1.2928710902946653e-16,
2.111418722842884,
0.9836126971188212,
-7.136149162250149e-16,
11.65421600288118,
2.1114187228428847,
-6.022890705636296e-17,
0.983612697118821,
10.526409977157115
] |
[
8.13414277,
0,
4.980725953544043e-16,
-7.738438232813778e-16,
12.6378287,
7.738438232813778e-16,
0,
0,
12.6378287
] |
[
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm004466624>
|
I
|
P4/m
|
I
| 16
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13414277
_cell_length_b 12.63782870
_cell_length_c 12.63782870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I16
_cell_volume 1299.14228920
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.50000000 0.74382157 0.72053117 1
I I1 1 0.50000000 0.25617843 0.27946883 1
I I2 1 0.50000000 0.72053117 0.25617843 1
I I3 1 0.50000000 0.27946883 0.74382157 1
I I4 1 0.00000000 0.37391986 0.99378594 1
I I5 1 0.00000000 0.62608014 0.00621406 1
I I6 1 0.00000000 0.99378594 0.62608014 1
I I7 1 1.00000000 0.00621406 0.37391986 1
I I8 1 0.50000000 0.51235766 0.74004398 1
I I9 1 0.50000000 0.48764234 0.25995602 1
I I10 1 0.50000000 0.74004398 0.48764234 1
I I11 1 0.50000000 0.25995602 0.51235766 1
I I12 1 0.00000000 0.83292868 0.92216917 1
I I13 1 0.00000000 0.16707132 0.07783083 1
I I14 1 0.00000000 0.92216917 0.16707132 1
I I15 1 0.00000000 0.07783083 0.83292868 1
| 0.036866
| null | null | -0.000007
| 4,800
| 2.457052
|
[
2.2190912185597385,
3.843578737175397,
1.414295293285907,
0.45727131288052475,
4.838331074028029e-17,
4.242885795,
-0.22863565644026243,
0.39600857337639706,
7.071476296714095
] |
[
4.895453750000001,
0,
1.3867691821130836e-15,
-2.4477268749999994,
4.239587310551794,
2.9976008826557033e-16,
0,
0,
8.48577159
] |
[
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003158405>
|
I
|
P3_121
|
I
| 3
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89545375
_cell_length_b 4.89545375
_cell_length_c 8.48577159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I3
_cell_volume 176.11967401
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.09340734 0.00000000 0.83333333 1
I I1 1 0.90659266 0.90659266 0.50000000 1
I I2 1 0.00000000 0.09340734 0.16666667 1
| 0.082901
| null | null | -0.000024
| 4,800
| 3.785877
|
[
1.8638168517191538,
1.121528832639201,
4.509825356384377,
4.6700873219751236,
5.2070485083703195,
3.888287684119645,
1.1315402881411136,
2.585065629368864,
1.5838895213627815,
5.4023638855531635,
3.7435117116406564,
6.814223519141241
] |
[
4.838253487557757,
0,
0.669193685572192,
1.6956506861365206,
6.32857734100952,
0.6653094049318308,
0,
0,
7.06360995
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002088481>
|
I
|
P-1
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88431336
_cell_length_b 6.58549611
_cell_length_c 7.06360995
_cell_angle_alpha 84.20171794
_cell_angle_beta 82.12520754
_cell_angle_gamma 74.40141635
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 216.28251963
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.32311648 0.17721658 0.59115580 1
I I1 1 0.67688352 0.82278342 0.40884420 1
I I2 1 0.09071649 0.40847500 0.17716442 1
I I3 1 0.90928351 0.59152500 0.82283558 1
| 0.010125
| null | null | 0.000009
| 4,800
| 3.551687
|
[
1.3774936298178022,
4.10497352426916,
2.3586775800000006,
1.204883125424469,
0.59521257941924,
7.0760327400000005,
1.2911883776211355,
2.3500930518442,
3.163535316129656e-16,
1.2911883776211355,
2.3500930518442,
4.71735516
] |
[
5.03245394,
0,
3.081489304738743e-16,
-2.450077184757729,
4.7001861036884,
3.2455813275205697e-16,
0,
0,
9.43471032
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002088496>
|
I
|
P2_1/m
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03245394
_cell_length_b 5.30043655
_cell_length_c 9.43471032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.53178670
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 223.16363836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.69892402 0.87336404 0.25000000 1
I I1 1 0.30107598 0.12663596 0.75000000 1
I I2 1 0.50000000 0.50000000 0.00000000 1
I I3 1 0.50000000 0.50000000 0.50000000 1
| 0.001295
| null | null | -0.000046
| 4,800
| 2.499923
|
[
1.138374747772861,
3.2195899942171784,
0.2592268075778683,
0,
0,
3.46041243,
3.375280391365742,
4.86704788386172,
6.210204605691821,
3.956299377110358,
1.5721321045726369,
3.024065887596388
] |
[
5.054830272930379,
0,
1.7949920181324734,
2.276749495545722,
6.439179988434357,
0.5184536151557366,
0,
0,
6.92082486
] |
[
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002088489>
|
I
|
C2/m
|
I
| 4
|
# generated using pymatgen
data_I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36407545
_cell_length_b 6.84948329
_cell_length_c 6.92082486
_cell_angle_alpha 85.65899480
_cell_angle_beta 70.44983020
_cell_angle_gamma 70.21063492
_symmetry_Int_Tables_number 1
_chemical_formula_structural I
_chemical_formula_sum I4
_cell_volume 225.26566482
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.00000000 0.50000000 0.00000000 1
I I1 1 0.00000000 0.00000000 0.50000000 1
I I2 1 0.32729121 0.75584902 0.75581263 1
I I3 1 0.67270879 0.24415098 0.24418737 1
| 0.002136
| null | null | 0.000027
| 4,800
| 2.693571
|
[
2.3264339085155625,
1.6450371926936789,
4.029501730000001,
0,
0,
0
] |
[
3.489650862773344,
0,
2.0147508649999994,
1.1632169542577804,
3.2900743853873564,
2.014750865,
0,
0,
4.029501729999999
] |
[
65,
15
] |
[
1,
1,
1
] |
mp-645
|
TbP
|
Fm-3m
|
P-Tb
| 2
|
# generated using pymatgen
data_TbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02950173
_cell_length_b 4.02950173
_cell_length_c 4.02950173
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbP
_chemical_formula_sum 'Tb1 P1'
_cell_volume 46.26355935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
| 0
| 0
| null | 0.000033
| 3,426.212816
| 85.128883
|
[
-1.3952605497858353e-16,
2.278633399862344,
2.21233901991587,
1.52412371,
0,
9.332566114780445e-17,
-5.626750934754326e-17,
0.9189181629628866,
3.6127991325882323,
-2.227846006096238e-16,
3.638348636761801,
0.811878907243508,
1.5241237099999998,
3.135554505281776,
3.0443289304575916,
1.52412371,
1.421712294442912,
1.380349109374149
] |
[
3.04824742,
0,
1.866513222956089e-16,
-2.7905210995716705e-16,
4.557266799724688,
-0.13457532016825946,
0,
0,
4.55925336
] |
[
13,
51,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-676861
|
AlSbO4
|
Cmmm
|
Al-O-Sb
| 6
|
# generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04824742
_cell_length_b 4.55925336
_cell_length_c 4.55925336
_cell_angle_alpha 91.69144317
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbO4
_chemical_formula_sum 'Al1 Sb1 O4'
_cell_volume 63.33567397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 1.00000000 0.50000000 0.50000000 1
Sb Sb1 1 0.50000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.20163800 0.79836200 1
O O3 1 0.00000000 0.79836200 0.20163800 1
O O4 1 0.50000000 0.68803400 0.68803400 1
O O5 1 0.50000000 0.31196600 0.31196600 1
| 0.006032
| 1.6178
| 197.658359
| null | 2,223.212624
| 208.788879
|
[
3.200951355,
2.684081776052349,
5.623465114286677,
1.066983785,
1.522483393947651,
0.12967734428667738,
3.2009513549999995,
6.890646946052349,
10.857898195713323,
1.0669837849999995,
5.729048563947652,
5.364110425713323,
1.066983785,
0.5426766052801002,
6.461280275047793,
3.2009513549999995,
7.8704537347199,
4.526295264952208,
1.0669837849999997,
4.7492417752801,
10.020083034952208,
3.2009513549999995,
3.6638885647199,
0.9674925050477933,
1.0669837849999995,
7.4417668006790665,
2.2582480527913074,
3.2009513549999995,
5.177928709320934,
7.752035822791307,
1.0669837849999997,
3.2352016306790667,
3.235539717208693,
3.200951355,
1.1701520958526794,
2.3852584927429157,
1.0669837849999995,
7.242978244147321,
8.602317047257085,
3.2009513549999995,
5.37671726585268,
3.1085292772570856,
3.200951355,
0.9713635393209337,
8.729327487208693,
1.0669837849999997,
3.0364130741473208,
7.879046262742915,
1.0669837849999997,
5.0457873728479035,
1.5859776384066233,
1.066983785,
0.8392222028479033,
3.9078101315933775,
3.2009513549999995,
7.573908137152097,
7.079765408406623,
3.200951355,
3.367342967152097,
9.401597901593378
] |
[
4.26793514,
0,
2.613356554084755e-16,
-5.151556570845242e-16,
8.41313034,
5.151556570845242e-16,
0,
0,
10.98757554
] |
[
58,
58,
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003712936>
|
CeAl3Pd
|
Pnma
|
Al-Ce-Pd
| 20
|
# generated using pymatgen
data_CeAl3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26793514
_cell_length_b 8.41313034
_cell_length_c 10.98757554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl3Pd
_chemical_formula_sum 'Ce4 Al12 Pd4'
_cell_volume 394.52751984
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.31903485 0.51180218 1
Ce Ce1 1 0.25000000 0.18096515 0.01180218 1
Ce Ce2 1 0.75000000 0.81903485 0.98819782 1
Ce Ce3 1 0.25000000 0.68096515 0.48819782 1
Al Al4 1 0.25000000 0.06450353 0.58805332 1
Al Al5 1 0.75000000 0.93549647 0.41194668 1
Al Al6 1 0.25000000 0.56450353 0.91194668 1
Al Al7 1 0.75000000 0.43549647 0.08805332 1
Al Al8 1 0.25000000 0.88454196 0.20552742 1
Al Al9 1 0.75000000 0.61545804 0.70552742 1
Al Al10 1 0.25000000 0.38454196 0.29447258 1
Al Al11 1 0.75000000 0.13908641 0.21708688 1
Al Al12 1 0.25000000 0.86091359 0.78291312 1
Al Al13 1 0.75000000 0.63908641 0.28291312 1
Al Al14 1 0.75000000 0.11545804 0.79447258 1
Al Al15 1 0.25000000 0.36091359 0.71708688 1
Pd Pd16 1 0.25000000 0.59975148 0.14434282 1
Pd Pd17 1 0.25000000 0.09975148 0.35565718 1
Pd Pd18 1 0.75000000 0.90024852 0.64434282 1
Pd Pd19 1 0.75000000 0.40024852 0.85565718 1
| 0.026817
| null | null | 0.004901
| 4,173.267515
| 79.666237
|
[
2.4015935082560738,
4.3818674085783735,
2.213732765465869,
-0.8202340108297899,
3.278772811729816,
1.1182655622751656,
1.2285617041136683,
2.2415927059164824,
3.8129849942970777,
3.241231311393464,
1.1384981090679247,
1.069013054218677,
2.065885025026182,
0.8026936989050163,
2.6714207310607887,
-1.949792693253845,
3.1115603937616627,
2.658248735877308,
2.8683503708541327,
3.3397537342425263,
-1.7342279629035147,
1.5778392124996483,
1.0701795777921128,
-0.07255120892020156,
0.7925230387850363,
3.3397537783663105,
2.2311221513821735,
-0.40476112179237905,
1.0701795777921135,
3.9611797553276693,
-0.8329889110955536,
1.3617579692738428,
1.1356550030087265,
0.3163509774871551,
3.543854650376325,
-0.4312969213842158
] |
[
5.234497126365658,
0,
-1.648504736887698,
-2.8161813027535216,
4.41237838739423,
-1.6485047365740961,
0,
0,
5.487943880000001
] |
[
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002172872>
|
AlSbO4
|
I4_1md
|
Al-O-Sb
| 12
|
# generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48794388
_cell_length_b 5.48794388
_cell_length_c 5.48794388
_cell_angle_alpha 107.48082396
_cell_angle_beta 107.48082396
_cell_angle_gamma 113.52985242
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbO4
_chemical_formula_sum 'Al2 Sb2 O8'
_cell_volume 126.75274586
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00691486 0.00691486 0.00000000 1
Al Al1 1 0.75691486 0.25691486 0.50000000 1
Sb Sb2 1 0.49197632 0.49197632 0.00000000 1
Sb Sb3 1 0.24197632 0.74197632 0.50000000 1
O O4 1 0.50745970 0.19683800 0.68937830 1
O O5 1 0.99309443 0.69137779 0.69828336 1
O O6 1 0.04481108 0.24309443 0.80171664 1
O O7 1 0.56808140 0.75745970 0.81062170 1
O O8 1 0.44137779 0.24309443 0.19828336 1
O O9 1 0.94683800 0.75745970 0.18937830 1
O O10 1 0.99309443 0.29481108 0.30171664 1
O O11 1 0.50745970 0.81808140 0.31062170 1
| 0
| null | null | -0
| 2,223.212624
| 174.314285
|
[
-1.5112751375584315e-16,
2.4680996,
4.682809054716912,
2.272050685,
2.4680996,
1.893411224716912,
0,
0,
0.900764341674269,
2.272050685,
0,
3.690162171674269,
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4.040440261465872,
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1.0647738784594136,
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1.2495932052565466,
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0.895758938534128,
4.950816295013836,
3.479327491540586,
3.289123347320312,
0.6255904688965958
] |
[
4.54410137,
0,
2.7824595988858013e-16,
-3.022550275116863e-16,
4.9361992,
3.022550275116863e-16,
0,
0,
5.57879566
] |
[
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003747804>
|
AlSbO4
|
Pnc2
|
Al-O-Sb
| 12
|
# generated using pymatgen
data_AlSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54410137
_cell_length_b 4.93619920
_cell_length_c 5.57879566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSbO4
_chemical_formula_sum 'Al2 Sb2 O8'
_cell_volume 125.13567578
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.83939426 1
Al Al1 1 0.50000000 0.50000000 0.33939426 1
Sb Sb2 1 0.00000000 0.00000000 0.16146215 1
Sb Sb3 1 0.50000000 0.00000000 0.66146215 1
O O4 1 0.22500763 0.81853266 0.88743460 1
O O5 1 0.23432001 0.33367289 0.11213719 1
O O6 1 0.26567999 0.33367289 0.61213719 1
O O7 1 0.27499237 0.81853266 0.38743460 1
O O8 1 0.73432001 0.66632711 0.61213719 1
O O9 1 0.72500763 0.18146734 0.38743460 1
O O10 1 0.77499237 0.18146734 0.88743460 1
O O11 1 0.76567999 0.66632711 0.11213719 1
| 0.034411
| null | null | -0.000019
| 2,223.212624
| 151.544632
|
[
0,
0,
2.9768025894780887,
2.269341565,
2.269341565,
7.4186867594780885,
2.269341565,
2.269341565,
1.4650815805219115,
0,
0,
5.906965750521911,
0,
0,
0,
2.269341565,
2.269341565,
4.44188417,
1.3621117283582957,
1.3621117283582957,
2.9004171953225835,
3.176571401641704,
3.176571401641704,
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0.907229836641704,
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3.6830066518797016,
4.44188417,
3.6830066518797016,
0.8556764781202985,
4.44188417
] |
[
4.53868313,
0,
2.779141883749295e-16,
-2.779141883749295e-16,
4.53868313,
2.779141883749295e-16,
0,
0,
8.88376834
] |
[
13,
13,
13,
13,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003503517>
|
Al2SbO6
|
P4_2/mnm
|
Al-O-Sb
| 18
|
# generated using pymatgen
data_Al2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53868313
_cell_length_b 4.53868313
_cell_length_c 8.88376834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2SbO6
_chemical_formula_sum 'Al4 Sb2 O12'
_cell_volume 183.00247011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.33508332 1
Al Al1 1 0.50000000 0.50000000 0.83508332 1
Al Al2 1 0.50000000 0.50000000 0.16491668 1
Al Al3 1 0.00000000 0.00000000 0.66491668 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.30011166 0.30011166 0.32648501 1
O O7 1 0.69988834 0.69988834 0.32648501 1
O O8 1 0.19988834 0.80011166 0.82648501 1
O O9 1 0.80011166 0.19988834 0.82648501 1
O O10 1 0.19988834 0.80011166 0.17351499 1
O O11 1 0.80011166 0.19988834 0.17351499 1
O O12 1 0.30011166 0.30011166 0.67351499 1
O O13 1 0.69988834 0.69988834 0.67351499 1
O O14 1 0.31147032 0.31147032 0.00000000 1
O O15 1 0.68852968 0.68852968 0.00000000 1
O O16 1 0.18852968 0.81147032 0.50000000 1
O O17 1 0.81147032 0.18852968 0.50000000 1
| 0.040749
| null | null | 0.006311
| 1,898.81595
| 214.870438
|
[
0,
0,
0,
2.3176201819205584,
2.094801615,
0.4411152075494882,
1.6472305351551095,
2.094801615,
5.233852960795622,
3.2725490849312577,
2.094801615,
3.4752731312525516,
2.659939405908289,
0,
1.5287883934018462,
0.6923016321444102,
2.094801615,
2.1996950370925594,
1.3049113111673794,
0,
4.146179774943264
] |
[
3.964850717075668,
0,
-1.2478423116548896,
-2.5653920926584563e-16,
4.18960323,
2.5653920926584563e-16,
0,
0,
6.92281048
] |
[
20,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003462061>
|
Ca(PPd2)2
|
Cmmm
|
Ca-P-Pd
| 7
|
# generated using pymatgen
data_Ca(PPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15657932
_cell_length_b 4.18960323
_cell_length_c 6.92281048
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.47015355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(PPd2)2
_chemical_formula_sum 'Ca1 P2 Pd4'
_cell_volume 114.99585271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.58454160 0.50000000 0.16908320 1
P P2 1 0.41545840 0.50000000 0.83091680 1
Pd Pd3 1 0.82539024 0.50000000 0.65078049 1
Pd Pd4 1 0.67088009 0.00000000 0.34176018 1
Pd Pd5 1 0.17460976 0.50000000 0.34921951 1
Pd Pd6 1 0.32911991 0.00000000 0.65823982 1
| 0
| null | null | -0.000279
| 7,165.908258
| 120.373032
|
[
0,
0,
4.199278745,
0,
0,
0,
2.0458879549999995,
1.181193961551063,
2.099639372500001,
-9.655896789547333e-16,
2.362387923102126,
6.2989181175,
-9.655896789547333e-16,
2.362387923102126,
2.0996393725000004,
2.0458879549999995,
1.181193961551063,
6.2989181175
] |
[
4.09177591,
0,
1.159105778928198e-15,
-2.0458879550000013,
3.543581884653188,
2.505490135504874e-16,
0,
0,
8.39855749
] |
[
20,
20,
15,
15,
46,
46
] |
[
1,
1,
1
] |
alex<agm002178240>
|
CaPPd
|
P6_3/mmc
|
Ca-P-Pd
| 6
|
# generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09177591
_cell_length_b 4.09177591
_cell_length_c 8.39855749
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPPd
_chemical_formula_sum 'Ca2 P2 Pd2'
_cell_volume 121.77524533
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.33333333 0.66666667 0.75000000 1
P P3 1 0.66666667 0.33333333 0.25000000 1
Pd Pd4 1 0.66666667 0.33333333 0.75000000 1
Pd Pd5 1 0.33333333 0.66666667 0.25000000 1
| 0.011017
| null | null | 0.000873
| 6,025.990694
| 63.580803
|
[
2.7438197381357563,
2.9573421727737395,
2.279625227661928,
1.978772611298814,
0.006450962946411568,
-0.5176650739424407,
0.6215653308168987,
0.6699351263107594,
2.2726686384253862,
3.506964309534303,
1.6535655295865352,
5.069958939155994,
0.16378882910745882,
2.3028433551076675,
0.5988714778563334,
1.2239647550476902,
1.3192129518318918,
4.475259912856334
] |
[
3.945574904657636,
0,
-1.0790981351431534,
-0.29512879910328915,
3.934521613103104,
-1.0790981333956313,
0,
0,
7.752776870873761
] |
[
20,
20,
15,
15,
46,
46
] |
[
1,
1,
1
] |
alex<agm002305303>
|
CaPPd
|
I4_1md
|
Ca-P-Pd
| 6
|
# generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09047847
_cell_length_b 4.09047847
_cell_length_c 7.75277687
_cell_angle_alpha 105.29609518
_cell_angle_beta 105.29609518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPPd
_chemical_formula_sum 'Ca2 P2 Pd2'
_cell_volume 120.35371819
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75163958 0.75163958 0.50327915 1
Ca Ca1 1 0.00163958 0.50163958 0.00327915 1
P P2 1 0.17027105 0.17027105 0.34054211 1
P P3 1 0.42027105 0.92027105 0.84054211 1
Pd Pd4 1 0.58529183 0.08529183 0.17058366 1
Pd Pd5 1 0.33529183 0.33529183 0.67058366 1
| 0.000115
| null | null | 0
| 6,025.990694
| 67.671806
|
[
3.7033069513959385,
2.585807638604061,
5.730364933604061,
2.5858076386040607,
5.7303649336040605,
3.703306951395939,
0.5587496563959387,
0.5587496563959387,
0.5587496563959388,
5.7303649336040605,
3.7033069513959385,
2.5858076386040616,
1.2026931684155187,
1.9418641265844807,
4.347250463415519,
4.347250463415518,
1.2026931684155189,
1.9418641265844812,
1.9418641265844805,
4.347250463415518,
1.2026931684155193,
5.086421421584481,
5.086421421584481,
5.086421421584482,
3.664816815411387,
5.768855069588612,
0.5202595204113885,
0.5202595204113876,
3.6648168154113874,
5.7688550695886125,
2.624297774588612,
2.624297774588612,
2.6242977745886122,
5.768855069588612,
0.5202595204113878,
3.664816815411388
] |
[
6.28911459,
0,
3.850972026057209e-16,
-3.850972026057209e-16,
6.28911459,
3.850972026057209e-16,
0,
0,
6.28911459
] |
[
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm002232745>
|
CaPPd
|
P2_13
|
Ca-P-Pd
| 12
|
# generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28911459
_cell_length_b 6.28911459
_cell_length_c 6.28911459
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPPd
_chemical_formula_sum 'Ca4 P4 Pd4'
_cell_volume 248.75311243
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.58884393 0.41115607 0.91115607 1
Ca Ca1 1 0.41115607 0.91115607 0.58884393 1
Ca Ca2 1 0.08884393 0.08884393 0.08884393 1
Ca Ca3 1 0.91115607 0.58884393 0.41115607 1
P P4 1 0.19123410 0.30876590 0.69123410 1
P P5 1 0.69123410 0.19123410 0.30876590 1
P P6 1 0.30876590 0.69123410 0.19123410 1
P P7 1 0.80876590 0.80876590 0.80876590 1
Pd Pd8 1 0.58272381 0.91727619 0.08272381 1
Pd Pd9 1 0.08272381 0.58272381 0.91727619 1
Pd Pd10 1 0.41727619 0.41727619 0.41727619 1
Pd Pd11 1 0.91727619 0.08272381 0.58272381 1
| 0.035836
| null | null | -0.00012
| 6,025.990694
| 67.230042
|
[
-3.540197956340988e-16,
5.781582018269776,
7.372170323347879,
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6.22271198554345,
3.503365621665575,
-1.7662186550337213e-16,
2.8844539605434507,
4.921280588334426,
-1.4961044538188806e-16,
2.4433239932697766,
1.0524758866521222,
2.155357215,
1.143978696055743,
7.7945714692630546,
2.1553572149999995,
4.981264367272448,
5.211194231514824,
2.1553572149999995,
4.4822367210557434,
0.630074740736947,
2.155357215,
1.643006342272449,
3.213451978485177,
2.155357215,
0.750708666434889,
5.532907881265336,
2.155357215,
3.324504668997642,
7.043938019345918,
2.1553572149999995,
6.662762693997642,
1.3807081906540843,
2.1553572149999995,
4.088966691434889,
2.891738328734665
] |
[
4.31071443,
0,
2.6395513143689036e-16,
-4.088187005044215e-16,
6.67651605,
4.088187005044215e-16,
0,
0,
8.42464621
] |
[
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm002178241>
|
CaPPd
|
Pmc2_1
|
Ca-P-Pd
| 12
|
# generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31071443
_cell_length_b 6.67651605
_cell_length_c 8.42464621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPPd
_chemical_formula_sum 'Ca4 P4 Pd4'
_cell_volume 242.46598549
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.86595793 0.87507180 1
Ca Ca1 1 0.00000000 0.93202981 0.41584721 1
Ca Ca2 1 0.00000000 0.43202981 0.58415279 1
Ca Ca3 1 0.00000000 0.36595793 0.12492820 1
P P4 1 0.50000000 0.17134366 0.92521054 1
P P5 1 0.50000000 0.74608738 0.61856535 1
P P6 1 0.50000000 0.67134366 0.07478946 1
P P7 1 0.50000000 0.24608738 0.38143465 1
Pd Pd8 1 0.50000000 0.11244018 0.65675255 1
Pd Pd9 1 0.50000000 0.49794004 0.83611084 1
Pd Pd10 1 0.50000000 0.99794004 0.16388916 1
Pd Pd11 1 0.50000000 0.61244018 0.34324745 1
| 0
| null | null | 0.000002
| 6,025.990694
| 68.931038
|
[
-1.5176650417873351e-16,
2.3676981137500026,
4.175116760000001,
0,
0,
2.08755838,
2.050486715,
1.183849056875001,
2.087558380000001
] |
[
4.100973430000001,
0,
1.1617112242942928e-15,
-2.0504867150000012,
3.5515471706250037,
2.511121992218921e-16,
0,
0,
4.17511676
] |
[
20,
15,
46
] |
[
1,
1,
1
] |
alex<agm003601848>
|
CaPPd
|
P-6m2
|
Ca-P-Pd
| 3
|
# generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10097343
_cell_length_b 4.10097343
_cell_length_c 4.17511676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPPd
_chemical_formula_sum 'Ca1 P1 Pd1'
_cell_volume 60.80974308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666667 0.33333333 0.00000000 1
P P1 1 0.00000000 0.00000000 0.50000000 1
Pd Pd2 1 0.33333333 0.66666667 0.50000000 1
| 0.008972
| null | null | 0.000063
| 6,025.990694
| 63.594662
|
[
3.1617678525,
0.0498805992106352,
5.20956144208512,
1.0539226174999996,
6.987221640789365,
2.2838222379148805,
3.1617678525,
3.5684317192106354,
6.03051407791488,
1.0539226174999998,
3.4686705207893653,
1.4628696020851202,
3.1617678525,
2.0671817166384834,
2.9866055619201024,
1.0539226175,
1.451369403361517,
6.733297401920103,
1.0539226174999998,
4.969920523361517,
4.506778118079898,
3.1617678524999997,
5.585732836638484,
0.7600862780798981,
1.0539226174999996,
5.804568419836659,
6.93409250889216,
1.0539226174999998,
2.2860172998366592,
4.30598301110784,
3.1617678524999997,
4.7510849401633415,
3.1874006688921606,
3.1617678525,
1.232533820163341,
0.5592911711078402
] |
[
4.21569047,
0,
2.5813659201407506e-16,
-4.308982366744335e-16,
7.03710224,
4.308982366744335e-16,
0,
0,
7.49338368
] |
[
20,
20,
20,
20,
15,
15,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm002232746>
|
CaPPd
|
Pnma
|
Ca-P-Pd
| 12
|
# generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21569047
_cell_length_b 7.03710224
_cell_length_c 7.49338368
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPPd
_chemical_formula_sum 'Ca4 P4 Pd4'
_cell_volume 222.30055501
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.00708823 0.69522150 1
Ca Ca1 1 0.25000000 0.99291177 0.30477850 1
Ca Ca2 1 0.75000000 0.50708823 0.80477850 1
Ca Ca3 1 0.25000000 0.49291177 0.19522150 1
P P4 1 0.75000000 0.29375468 0.39856568 1
P P5 1 0.25000000 0.20624532 0.89856568 1
P P6 1 0.25000000 0.70624532 0.60143432 1
P P7 1 0.75000000 0.79375468 0.10143432 1
Pd Pd8 1 0.25000000 0.82485208 0.92536200 1
Pd Pd9 1 0.25000000 0.32485208 0.57463800 1
Pd Pd10 1 0.75000000 0.67514792 0.42536200 1
Pd Pd11 1 0.75000000 0.17514792 0.07463800 1
| 0.060078
| null | null | -0.00029
| 6,025.990694
| 82.918236
|
[
2.089749,
2.626983718204332,
5.666255933137963,
2.089749,
3.5936297233396126,
2.0747830881379636,
2.0897489999999994,
6.220613441543943,
-0.5580933312759335,
4.179498,
4.769002191892457,
4.429560990744973,
-8.888555352459916e-17,
1.451611249651487,
0.8380881457449743,
4.179498,
6.220613441543944,
1.9152965535100475,
2.0897489999999994,
6.220613441543944,
3.5914728449999966,
4.179498,
2.073537813847981,
3.591472844999999,
4.179498,
4.147075627695962,
-1.7612382976113967e-15
] |
[
4.179498,
0,
2.559204423871382e-16,
-3.809027169959896e-16,
6.220613441543944,
-3.591472845000003,
0,
0,
7.1829456899999995
] |
[
58,
58,
58,
13,
13,
13,
46,
46,
46
] |
[
1,
1,
1
] |
mp-21158
|
CeAlPd
|
P-62m
|
Al-Ce-Pd
| 9
|
# generated using pymatgen
data_CeAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17949800
_cell_length_b 7.18294569
_cell_length_c 7.18294569
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlPd
_chemical_formula_sum 'Ce3 Al3 Pd3'
_cell_volume 186.74970277
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.42230300 0.42230300 1
Ce Ce1 1 0.50000000 0.00000000 0.57769700 1
Ce Ce2 1 0.50000000 0.57769700 0.00000000 1
Al Al3 1 0.00000000 0.76664500 0.76664500 1
Al Al4 1 0.00000000 1.00000000 0.23335500 1
Al Al5 1 0.00000000 0.23335500 1.00000000 1
Pd Pd6 1 0.50000000 0.00000000 0.00000000 1
Pd Pd7 1 0.00000000 0.66666667 0.33333333 1
Pd Pd8 1 0.00000000 0.33333333 0.66666667 1
| 0
| 0
| 92.863361
| 0.000002
| 4,799.330768
| 91.021072
|
[
2.0733999799999996,
5.870606104951485,
0.5435902482789734,
2.07339998,
2.4645400882166597,
1.4229028833605117,
2.07339998,
3.406066016734825,
4.8122988983605115,
-2.3964729918279153e-16,
3.91373740330099,
-1.3096707427810255e-15,
-1.1982364959139571e-16,
1.9568687016504946,
3.389396014999999,
2.0733999799999996,
5.870606104951485,
3.3893960149999978,
-8.671101789391988e-17,
1.4160983877848123,
5.961207244613443,
-2.7275993088026743e-16,
4.454507717166673,
2.571811229613442,
-3.5947094877418734e-16,
5.870606104951485,
-1.7542264442268902
] |
[
4.14679996,
0,
2.5391826488591864e-16,
-3.5947094877418734e-16,
5.870606104951485,
-3.389396015000002,
0,
0,
6.77879203
] |
[
20,
20,
20,
15,
15,
15,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm002305304>
|
CaPPd
|
P-62m
|
Ca-P-Pd
| 9
|
# generated using pymatgen
data_CaPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14679996
_cell_length_b 6.77879203
_cell_length_c 6.77879203
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPPd
_chemical_formula_sum 'Ca3 P3 Pd3'
_cell_volume 165.02446680
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.41981016 1.00000000 1
Ca Ca1 1 0.50000000 1.00000000 0.41981016 1
Ca Ca2 1 0.50000000 0.58018984 0.58018984 1
P P3 1 0.00000000 0.33333333 0.66666667 1
P P4 1 0.00000000 0.66666667 0.33333333 1
P P5 1 0.50000000 0.00000000 0.00000000 1
Pd Pd6 1 0.00000000 0.24121843 0.24121843 1
Pd Pd7 1 0.00000000 1.00000000 0.75878157 1
Pd Pd8 1 0.00000000 0.75878157 0.00000000 1
| 0.071797
| null | null | -0.00025
| 6,025.990694
| 77.687912
|
[
0,
0,
0,
0,
0,
4.393422275,
2.09459678,
2.09459678,
1.1159582544370152,
2.09459678,
2.09459678,
7.670886295562984,
2.09459678,
0,
2.289426054979998,
2.09459678,
0,
6.497418495020002,
2.09459678,
2.09459678,
4.393422275,
-1.2825706210656763e-16,
2.09459678,
2.289426054979998,
-1.2825706210656763e-16,
2.09459678,
6.497418495020002
] |
[
4.18919356,
0,
2.5651412421313526e-16,
-2.5651412421313526e-16,
4.18919356,
2.5651412421313526e-16,
0,
0,
8.78684455
] |
[
20,
20,
15,
15,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003317482>
|
Ca2P2Pd5
|
P4/mmm
|
Ca-P-Pd
| 9
|
# generated using pymatgen
data_Ca2P2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18919356
_cell_length_b 4.18919356
_cell_length_c 8.78684455
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2P2Pd5
_chemical_formula_sum 'Ca2 P2 Pd5'
_cell_volume 154.20334596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
P P2 1 0.50000000 0.50000000 0.12700330 1
P P3 1 0.50000000 0.50000000 0.87299670 1
Pd Pd4 1 0.50000000 0.00000000 0.26055156 1
Pd Pd5 1 0.50000000 0.00000000 0.73944844 1
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1
Pd Pd7 1 0.00000000 0.50000000 0.26055156 1
Pd Pd8 1 0.00000000 0.50000000 0.73944844 1
| 0
| null | null | 0
| 6,960.756219
| 105.871101
|
[
1.2334849977446316,
2.454771199312116,
2.80257411058442,
4.002384528877783,
2.3913020806430776,
7.3890127387486055,
1.8933880430099534,
4.428059140229369,
7.540413089382485,
3.342481483612461,
0.4180141397258247,
2.6511737599505407,
1.8974453262823696,
0,
0.5623728574208717,
2.583763084809447,
4.05525459966104,
5.211088553366828,
2.6521064418129674,
0.7908186802941538,
4.980498295966198
] |
[
3.7948906525647392,
0,
1.1247457148417435,
1.4409788740576754,
4.846073279955194,
2.102490094491282,
0,
0,
6.96435104
] |
[
20,
20,
15,
15,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003311510>
|
Ca2P2Pd3
|
C2/m
|
Ca-P-Pd
| 7
|
# generated using pymatgen
data_Ca2P2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95806114
_cell_length_b 5.47551924
_cell_length_c 6.96435104
_cell_angle_alpha 67.41956554
_cell_angle_beta 73.49100752
_cell_angle_gamma 68.81180361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2P2Pd3
_chemical_formula_sum 'Ca2 P2 Pd3'
_cell_volume 128.07663145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.13269402 0.50654851 0.22806344 1
Ca Ca1 1 0.86730598 0.49345149 0.77193656 1
P P2 1 0.15196896 0.91374168 0.78232039 1
P P3 1 0.84803104 0.08625832 0.21767961 1
Pd Pd4 1 0.50000000 0.00000000 0.00000000 1
Pd Pd5 1 0.36310242 0.83681248 0.43698267 1
Pd Pd6 1 0.63689758 0.16318752 0.56301733 1
| 0.091645
| null | null | 0
| 6,481.323765
| 89.74807
|
[
1.0683820639576225,
1.6757735496650996,
2.9025249299999993,
4.424888176042378,
3.3515470993301992,
-1.2916528931613177e-15,
0,
0,
0,
3.908664422499154,
3.3114685115028397,
2.9025249009747496,
3.9086644224991542,
0.857926043609626,
4.319078305281075,
3.908664422499154,
0.8579260436096257,
1.4859714966684245,
1.5846058175008466,
1.7158521374924585,
2.9025248607202162e-8,
1.5846058175008466,
4.169394605385673,
-1.4165533752810786,
1.5846058175008464,
4.169394605385673,
1.4165534333315735
] |
[
5.49327024,
0,
3.3636579081337067e-16,
-3.0783460705397437e-16,
5.027320648995299,
-2.9025249300000016,
0,
0,
5.805049859999999
] |
[
20,
20,
15,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003507029>
|
Ca2PPd6
|
P-3m1
|
Ca-P-Pd
| 9
|
# generated using pymatgen
data_Ca2PPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49327024
_cell_length_b 5.80504986
_cell_length_c 5.80504986
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PPd6
_chemical_formula_sum 'Ca2 P1 Pd6'
_cell_volume 160.31475826
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.19448926 0.66666667 0.33333333 1
Ca Ca1 1 0.80551074 0.33333333 0.66666667 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.71153689 0.82934726 0.65869451 1
Pd Pd4 1 0.71153689 0.34130549 0.17065274 1
Pd Pd5 1 0.71153689 0.82934726 0.17065274 1
Pd Pd6 1 0.28846311 0.17065274 0.34130549 1
Pd Pd7 1 0.28846311 0.65869451 0.82934726 1
Pd Pd8 1 0.28846311 0.17065274 0.82934726 1
| 0
| null | null | -0.000306
| 7,185.168941
| 98.18924
|
[
3.2654636025,
1.1207106828568296,
3.026327439666115,
1.0884878674999998,
4.216282599209551,
3.255357930200365,
1.0884878675,
1.538982320907928,
0.024966468762815972,
3.2654636024999997,
3.798010961158452,
6.256718901103664,
3.2654636025,
3.5137458874267584,
1.1869681867873947,
1.0884878674999998,
1.8232473946396222,
5.094717183079085,
1.0884878674999998,
4.4416711905619435,
0.33715920771203556,
3.2654636025,
0.895322091504437,
5.944526162154444
] |
[
4.35395147,
0,
2.666026365689207e-16,
-3.26796586997676e-16,
5.336993282066381,
-1.7473153401335206,
0,
0,
8.02900071
] |
[
20,
20,
20,
20,
15,
15,
46,
46
] |
[
1,
1,
1
] |
alex<agm003629658>
|
Ca2PPd
|
P2_1/m
|
Ca-P-Pd
| 8
|
# generated using pymatgen
data_Ca2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35395147
_cell_length_b 5.61574645
_cell_length_c 8.02900071
_cell_angle_alpha 108.12828904
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2PPd
_chemical_formula_sum 'Ca4 P2 Pd2'
_cell_volume 186.56996785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.20998915 0.42262354 1
Ca Ca1 1 0.25000000 0.79001085 0.57737646 1
Ca Ca2 1 0.25000000 0.28836130 0.06586431 1
Ca Ca3 1 0.75000000 0.71163870 0.93413569 1
P P4 1 0.75000000 0.65837555 0.29111442 1
P P5 1 0.25000000 0.34162445 0.70888558 1
Pd Pd6 1 0.25000000 0.83224223 0.22310981 1
Pd Pd7 1 0.75000000 0.16775777 0.77689019 1
| 0.081101
| null | null | 0.00138
| 5,192.192241
| 51.061607
|
[
2.079904123113369,
3.7796577354408605,
6.002126156756823,
1.2573912712565486e-9,
1.526484168191804,
13.446438311756824,
2.079904123113369,
3.7796577354408605,
1.4421859982431782,
1.2573912712565486e-9,
1.526484168191804,
8.886498153243178,
2.0799040998074583,
0.7362953730524938,
3.7221560775,
2.45633021668985e-8,
4.56984653058017,
11.166468232500002,
2.079904099856642,
0.7960052817712341,
6.671613992930007,
2.4514118145190945e-8,
4.51013662186143,
14.115926147930008,
2.079904099856642,
0.7960052817712341,
0.7726981620699939,
2.4514118145190945e-8,
4.51013662186143,
8.217010317069995,
-1.8327146909213007e-8,
3.0009019781384696,
3.7221560775000007,
2.0799041426979072,
2.305239925494195,
11.166468232500002,
2.079904123110903,
3.776663267318964,
13.159036943478684,
1.2598577608617158e-9,
1.5294786363136998,
5.714724788478683,
2.079904123110903,
3.776663267318964,
9.173899521521319,
1.2598577608617158e-9,
1.5294786363136998,
1.7295873665213182
] |
[
4.15980824,
0,
2.5471479230913927e-16,
-2.07990411562924,
5.306141903632664,
3.489767614534956e-16,
0,
0,
14.88862431
] |
[
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003331631>
|
Ca3P3Pd2
|
Cmcm
|
Ca-P-Pd
| 16
|
# generated using pymatgen
data_Ca3P3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15980824
_cell_length_b 5.69922302
_cell_length_c 14.88862431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.40421059
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3P3Pd2
_chemical_formula_sum 'Ca6 P6 Pd4'
_cell_volume 328.62964857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.85615875 0.71231750 0.40313504 1
Ca Ca1 1 0.14384125 0.28768250 0.90313504 1
Ca Ca2 1 0.85615875 0.71231750 0.09686496 1
Ca Ca3 1 0.14384125 0.28768250 0.59686496 1
Ca Ca4 1 0.56938142 0.13876285 0.25000000 1
Ca Ca5 1 0.43061858 0.86123715 0.75000000 1
P P6 1 0.57500791 0.15001583 0.44810144 1
P P7 1 0.42499209 0.84998417 0.94810144 1
P P8 1 0.57500791 0.15001583 0.05189856 1
P P9 1 0.42499209 0.84998417 0.55189856 1
P P10 1 0.28277626 0.56555253 0.25000000 1
P P11 1 0.71722374 0.43444747 0.75000000 1
Pd Pd12 1 0.85587658 0.71175316 0.88383162 1
Pd Pd13 1 0.14412342 0.28824684 0.38383162 1
Pd Pd14 1 0.85587658 0.71175316 0.61616838 1
Pd Pd15 1 0.14412342 0.28824684 0.11616838 1
| 0.009659
| null | null | 0.000045
| 5,532.853616
| 62.255535
|
[
1.8906984999999998,
1.8906985,
2.3154378661777023e-16,
1.8906985,
0,
1.8906985000000003,
-1.1577189330888511e-16,
1.8906985,
1.8906985000000003,
0,
0,
0,
1.8906984999999998,
1.8906985,
1.8906985000000003
] |
[
3.781397,
0,
2.3154378661777023e-16,
-2.3154378661777023e-16,
3.781397,
2.3154378661777023e-16,
0,
0,
3.781397
] |
[
25,
25,
25,
31,
7
] |
[
1,
1,
1
] |
mp-627439
|
Mn3GaN
|
Pm-3m
|
Ga-Mn-N
| 5
|
# generated using pymatgen
data_Mn3GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78139700
_cell_length_b 3.78139700
_cell_length_c 3.78139700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3GaN
_chemical_formula_sum 'Mn3 Ga1 N1'
_cell_volume 54.07005682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
| 0
| 0
| null | 0.052129
| 1,754.791033
| 255.370926
|
[
-1.5024929732262717e-16,
2.4537572372252403,
0.8185530011621164,
1.38549175,
1.457750699654307,
3.084525130351152,
-2.487277068146154e-16,
4.062031713760887,
2.8252487624558027,
1.38549175,
0.7066460388640509,
5.514047820469382,
1.3854917499999997,
3.2603981609538626,
5.095880754375512,
-3.1339712964297984e-16,
5.118163536803904,
0.35156228555729147,
1.3854917499999997,
2.9844000657533116,
2.0060763282960647,
-4.4663088228787625e-17,
0.7294035841172134,
4.207483138260024
] |
[
2.7709835,
0,
1.6967380368825648e-16,
-3.1500800181224723e-16,
5.14447107576761,
-0.9074110830647986,
0,
0,
6.35664202
] |
[
25,
25,
25,
25,
31,
31,
7,
7
] |
[
1,
1,
1
] |
alex<agm002104164>
|
Mn2GaN
|
Pm
|
Ga-Mn-N
| 8
|
# generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77098350
_cell_length_b 5.22388529
_cell_length_c 6.35664202
_cell_angle_alpha 100.00326236
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2GaN
_chemical_formula_sum 'Mn4 Ga2 N2'
_cell_volume 90.61548593
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.47696978 0.19685876 1
Mn Mn1 1 0.50000000 0.28336260 0.52569446 1
Mn Mn2 1 0.00000000 0.78959171 0.55717044 1
Mn Mn3 1 0.50000000 0.13736029 0.88705484 1
Ga Ga4 1 0.50000000 0.63376742 0.89213272 1
Ga Ga5 1 0.00000000 0.99488625 0.19732637 1
N N6 1 0.50000000 0.58011796 0.39839931 1
N N7 1 0.00000000 0.14178398 0.68214310 1
| 0.092679
| null | null | 0.069594
| 1,741.962428
| 181.042023
|
[
1.3759579750000002,
0.7944097072598623,
2.081659335684529,
1.3759579750000002,
0.7944097072598623,
4.5155585143154715,
-5.45930558167503e-16,
1.5888194145197247,
6.59721785,
-5.45930558167503e-16,
1.5888194145197247,
3.2986089250000004
] |
[
2.7519159500000003,
0,
7.795543428891447e-16,
-1.375957975000001,
2.383229121779587,
1.685062529845024e-16,
0,
0,
6.59721785
] |
[
25,
25,
31,
7
] |
[
1,
1,
1
] |
alex<agm002104146>
|
Mn2GaN
|
P-6m2
|
Ga-Mn-N
| 4
|
# generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75191595
_cell_length_b 2.75191595
_cell_length_c 6.59721785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2GaN
_chemical_formula_sum 'Mn2 Ga1 N1'
_cell_volume 43.26749842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.33333333 0.66666667 0.68446406 1
Mn Mn1 1 0.33333333 0.66666667 0.31553594 1
Ga Ga2 1 0.66666667 0.33333333 0.00000000 1
N N3 1 0.66666667 0.33333333 0.50000000 1
| 0.096904
| null | null | 0.088949
| 1,741.962428
| 161.776596
|
[
0.727184673348486,
0.4338224760305397,
3.2407177386622106,
3.916766726629585,
2.3366573879455057,
1.9575287832780943,
3.0026263234159565,
1.7913012113149194,
6.048068804960995,
2.3203627189281155,
1.3842776627553441,
2.6063409956052754
] |
[
2.764742866897384,
0,
0.6178556332892314,
1.3133332620950515,
2.4328910503215586,
0.6178556332892314,
0,
0,
6.49467955
] |
[
25,
25,
31,
7
] |
[
1,
1,
1
] |
alex<agm002104145>
|
Mn2GaN
|
R3m
|
Ga-Mn-N
| 4
|
# generated using pymatgen
data_Mn2GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83293994
_cell_length_b 2.83293994
_cell_length_c 6.49467955
_cell_angle_alpha 77.40271623
_cell_angle_beta 77.40271623
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2GaN
_chemical_formula_sum 'Mn2 Ga1 N1'
_cell_volume 43.68528104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.82168438 0.82168438 0.53494686 1
Mn Mn1 1 0.03955527 0.03955527 0.88133419 1
Ga Ga2 1 0.26371499 0.26371499 0.20885502 1
N N3 1 0.43101535 0.43101535 0.70695394 1
| 0.082611
| null | null | 0.077291
| 1,741.962428
| 188.031845
|
[
0,
0,
0,
2.1285115,
1.4210739473814332e-16,
2.7229477199999996,
2.1285115,
2.3581418986969163,
1.3614738599999987,
2.1285115,
2.3581418986969167,
-1.3614738600000005,
-1.9252606187829607e-16,
3.1441891982625556,
-1.2047438809522267e-15,
-9.626303093914805e-17,
1.572094599131278,
2.722947719999999
] |
[
4.257023,
0,
2.6066747954233314e-16,
-2.887890928174441e-16,
4.716283797393833,
-2.722947720000002,
0,
0,
5.445895439999999
] |
[
58,
13,
13,
13,
46,
46
] |
[
1,
1,
1
] |
mp-4785
|
CeAl3Pd2
|
P6/mmm
|
Al-Ce-Pd
| 6
|
# generated using pymatgen
data_CeAl3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25702300
_cell_length_b 5.44589544
_cell_length_c 5.44589544
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl3Pd2
_chemical_formula_sum 'Ce1 Al3 Pd2'
_cell_volume 109.33903246
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.00000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Pd Pd4 1 0.00000000 0.33333333 0.66666667 1
Pd Pd5 1 0.00000000 0.66666667 0.33333333 1
| 0
| 0
| null | 0.001967
| 5,111.825462
| 111.1138
|
[
2.3926289182109923,
1.6918441329300273,
4.14415485,
3.5889433773164887,
2.5377661993950404,
6.2162322749999985,
1.1963144591054966,
0.8459220664650137,
2.0720774250000003,
0,
0,
0
] |
[
3.5889433773164896,
0,
2.0720774249999994,
1.196314459105496,
3.3836882658600533,
2.0720774249999994,
0,
0,
4.14415485
] |
[
13,
26,
26,
42
] |
[
1,
1,
1
] |
mp-672259
|
AlFe2Mo
|
Fm-3m
|
Al-Fe-Mo
| 4
|
# generated using pymatgen
data_AlFe2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14415485
_cell_length_b 4.14415485
_cell_length_c 4.14415485
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe2Mo
_chemical_formula_sum 'Al1 Fe2 Mo1'
_cell_volume 50.32605966
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
| 0.03793
| 0
| 225.310105
| 0.017394
| 2,948.82998
| 232.393677
|
[
0,
0,
0,
3.407549362960837,
2.409501261777506,
3.5484193940528708,
3.407549362960837,
2.409501261777506,
5.902048625947129,
1.3692466570507518,
2.4095012617775065,
4.72523401,
2.728115127657475,
0.48777104116429404,
4.725234009999999,
1.3640575638287369,
0.964534353312101,
2.362617005
] |
[
4.092172691486213,
0,
2.3626170049999997,
1.3640575638287362,
3.8581374132484076,
2.362617005,
0,
0,
4.725234009999999
] |
[
13,
26,
26,
26,
26,
42
] |
[
1,
1,
1
] |
alex<agm003199262>
|
AlFe4Mo
|
F-43m
|
Al-Fe-Mo
| 6
|
# generated using pymatgen
data_AlFe4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72523401
_cell_length_b 4.72523401
_cell_length_c 4.72523401
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe4Mo
_chemical_formula_sum 'Al1 Fe4 Mo1'
_cell_volume 74.60277203
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.87357344 0.37547552 0.37547552 1
Fe Fe2 1 0.37547552 0.87357344 0.37547552 1
Fe Fe3 1 0.37547552 0.37547552 0.37547552 1
Fe Fe4 1 0.37547552 0.37547552 0.87357344 1
Mo Mo5 1 0.75000000 0.75000000 0.75000000 1
| 0.055546
| null | null | 0.083804
| 2,449.297632
| 196.692352
|
[
0.49942385844263243,
0.7190200027292397,
5.0885775568688905,
0.4458057158817662,
2.3443105423409176,
1.2025803559165762,
1.374552916139356,
5.474356135168509,
-3.7488481863689116,
3.601917409704905,
6.740387236839545e-17,
2.5750556833732707,
4.884052328946051,
3.84906559555683,
2.607801640329988,
3.6019174097049036,
3.0966880689488736,
-1.2316039016267288,
-3.0586798278906224,
5.505967126976338,
-0.277328818979957,
2.5551281720964645,
4.640126949522096,
0.9816830926738616,
5.357484751360255,
1.5532491883756518,
4.675142581335506,
0.4048879341075173,
3.7679199813980935,
-1.5563365052200029,
-0.9422147694524784,
4.691835446897404,
2.307934575628006,
5.480875636064516,
1.5015406910003435,
0.9368106892087847,
2.349901723843708,
0.6874090109214084,
-0.2293854882828678,
2.2602860186902505,
2.4254561564996537,
3.461702607129755
] |
[
7.20383481940981,
0,
-2.463207803253458,
-3.601917409704906,
6.193376137897747,
-2.57505568337327,
0,
0,
7.61331917
] |
[
64,
64,
64,
64,
64,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-685977
|
Gd5AgSe8
|
I-4
|
Ag-Gd-Se
| 14
|
# generated using pymatgen
data_Gd5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61331917
_cell_length_b 7.61331917
_cell_length_c 7.61331917
_cell_angle_alpha 108.87710118
_cell_angle_beta 109.76909466
_cell_angle_gamma 109.76909466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd5AgSe8
_chemical_formula_sum 'Gd5 Ag1 Se8'
_cell_volume 339.67629537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.62148100 0.98872000 0.87262500 1
Gd Gd1 1 0.11609500 0.12737500 0.74885600 1
Gd Gd2 1 0.37851900 0.25114400 0.36723900 1
Gd Gd3 1 0.00000000 0.50000000 0.50000000 1
Gd Gd4 1 0.88390500 0.63276100 0.01128000 1
Ag Ag5 1 0.50000000 0.75000000 0.25000000 1
Se Se6 1 0.25079200 0.86909500 0.98008600 1
Se Se7 1 0.88900900 0.01991400 0.27070600 1
Se Se8 1 0.11099100 0.38169700 0.13090500 1
Se Se9 1 0.75755700 0.24798500 0.63960600 1
Se Se10 1 0.39162100 0.50957200 0.75201500 1
Se Se11 1 0.60837900 0.36039400 0.11795100 1
Se Se12 1 0.74920800 0.72929400 0.61830300 1
Se Se13 1 0.24244300 0.88204900 0.49042800 1
| 0.023812
| 0.9084
| null | 0.103042
| 2,483.016745
| 57.131973
|
[
0,
0,
0,
1.7494280266262225,
2.560122772014956,
6.163314648472011,
2.6951355380010167,
1.7052201001474454,
3.6667813551852406,
3.678787369841013,
3.78083404462773,
4.536865670747346,
4.992034354406124,
1.7052201001474454,
4.536865670747347,
3.0626750111913337,
0.4845088275346716,
6.163314648472011,
4.04632684303133,
2.5601227720149553,
7.033398964034116,
5.883543878422171,
3.722535338251014,
5.840792628025102,
4.506040645718688,
2.8509850331534543,
9.477205197790733,
2.2354217353136594,
1.4143578390089473,
1.222975121428625,
0.8579185026101769,
0.5428075339113874,
4.859387691194256
] |
[
4.720078616105502,
0,
1.7880049146096786,
2.0213837649268456,
4.265342872162401,
1.7880049146096781,
0,
0,
7.12417049
] |
[
3,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] |
[
1,
1,
1
] |
mp-624492
|
Li(Fe3Ge2)2
|
R-3m
|
Fe-Ge-Li
| 11
|
# generated using pymatgen
data_Li(Fe3Ge2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04738583
_cell_length_b 5.04738583
_cell_length_c 7.12417049
_cell_angle_alpha 69.25289694
_cell_angle_beta 69.25289694
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(Fe3Ge2)2
_chemical_formula_sum 'Li1 Fe6 Ge4'
_cell_volume 143.42916964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.39978500 0.88640800 0.31402200 1
Fe Fe2 1 0.60021500 0.60021500 0.68597800 1
Fe Fe3 1 0.11359200 0.60021500 0.68597800 1
Fe Fe4 1 0.60021500 0.11359200 0.68597800 1
Fe Fe5 1 0.88640800 0.39978500 0.31402200 1
Fe Fe6 1 0.39978500 0.39978500 0.31402200 1
Ge Ge7 1 0.12726000 0.12726000 0.61822000 1
Ge Ge8 1 0.33159300 0.33159300 0.00522100 1
Ge Ge9 1 0.66840700 0.66840700 0.99477900 1
Ge Ge10 1 0.87274000 0.87274000 0.38178000 1
| 0
| 0
| 135.107931
| 0.078403
| 1,660.389427
| 143.816605
|
[
1.835122035,
0,
4.290777175882168,
-1.1236881631037634e-16,
1.835122035,
2.2505336841178325,
0,
0,
0,
1.8351220349999997,
1.835122035,
2.247376326207527e-16,
1.835122035,
0,
1.5776474824462579,
-1.1236881631037634e-16,
1.835122035,
4.963663377553742
] |
[
3.67024407,
0,
2.247376326207527e-16,
-2.247376326207527e-16,
3.67024407,
2.247376326207527e-16,
0,
0,
6.54131086
] |
[
3,
3,
26,
26,
32,
32
] |
[
1,
1,
1
] |
alex<agm003270709>
|
LiFeGe
|
P4/nmm
|
Fe-Ge-Li
| 6
|
# generated using pymatgen
data_LiFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67024407
_cell_length_b 3.67024407
_cell_length_c 6.54131086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeGe
_chemical_formula_sum 'Li2 Fe2 Ge2'
_cell_volume 88.11598082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.65595066 1
Li Li1 1 0.00000000 0.50000000 0.34404934 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1
Ge Ge4 1 0.50000000 0.00000000 0.24118216 1
Ge Ge5 1 0.00000000 0.50000000 0.75881784 1
| 0.067342
| null | null | 0.029765
| 1,811.699378
| 76.157143
|
[
1.6581576499999997,
1.956653265,
0.9836133763064343,
0,
0,
5.707032833693566,
1.65815765,
0,
3.4578705461925985,
-1.198104579011734e-16,
1.956653265,
3.232775663807402,
1.6581576499999997,
1.956653265,
4.949728357527133,
0,
0,
1.7409178524728675
] |
[
3.3163153,
0,
2.030657458554197e-16,
-2.396209158023468e-16,
3.91330653,
2.396209158023468e-16,
0,
0,
6.69064621
] |
[
3,
3,
26,
26,
32,
32
] |
[
1,
1,
1
] |
alex<agm003270702>
|
LiFeGe
|
Pmmn
|
Fe-Ge-Li
| 6
|
# generated using pymatgen
data_LiFeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31631530
_cell_length_b 3.91330653
_cell_length_c 6.69064621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeGe
_chemical_formula_sum 'Li2 Fe2 Ge2'
_cell_volume 86.82958962
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.14701321 1
Li Li1 1 0.00000000 0.00000000 0.85298679 1
Fe Fe2 1 0.50000000 0.00000000 0.51682161 1
Fe Fe3 1 0.00000000 0.50000000 0.48317839 1
Ge Ge4 1 0.50000000 0.50000000 0.73979825 1
Ge Ge5 1 0.00000000 0.00000000 0.26020175 1
| 0.062641
| null | null | 0.030272
| 1,811.699378
| 75.517929
|
[
4.8721241330872855,
2.0722111762901,
7.37132979573568,
5.2269009977118905,
5.228868261776332,
5.335097089542906,
6.050729863559287,
0.02641499149239183,
11.343269020875132,
6.3719833488667055,
1.245258957262813,
4.230262225685228,
3.4478184871111974,
8.520894721674388,
13.222986777334041,
2.741315363316573,
3.842191576663024,
12.288719659565343,
3.8380821658012336,
6.8308552489734025,
8.360101198100713,
4.278741040845915,
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6.4793328803760275,
1.153333871899807,
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15.219081245579865,
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3.111114443386972,
1.701917769035767,
9.218812210004943,
7.9389325767356524,
4.816546867906648,
6.1262314520096295,
14.068154842859869,
4.329732907153631,
1.8139068621166858,
1.9173964552761513,
5.356067388743341,
8.774228839407575,
10.504385630966992,
5.388020235046933,
4.273608881903742,
8.969875339443737
] |
[
6.863867354619465,
0,
0.19652352342764806,
0.6380558618545357,
9.668702344571152,
5.33313322934799,
0,
0,
11.36565999
] |
[
50,
50,
50,
50,
50,
50,
50,
16,
16,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] |
mp-674324
|
Sn7(SBr5)2
|
P1
|
Br-S-Sn
| 19
|
# generated using pymatgen
data_Sn7(SBr5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86668017
_cell_length_b 11.06043536
_cell_length_c 11.36565999
_cell_angle_alpha 61.17204774
_cell_angle_beta 88.35997805
_cell_angle_gamma 85.90189442
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7(SBr5)2
_chemical_formula_sum 'Sn7 S2 Br10'
_cell_volume 754.27850601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.68989897 0.21432154 0.53606593 1
Sn Sn1 1 0.71123725 0.54080352 0.20334455 1
Sn Sn2 1 0.88127966 0.00273201 0.98150980 1
Sn Sn3 1 0.91636479 0.12879277 0.29591823 1
Sn Sn4 1 0.42039108 0.88128628 0.74261881 1
Sn Sn5 1 0.36244318 0.39738441 0.88848224 1
Sn Sn6 1 0.49349747 0.70649142 0.39551636 1
S S7 1 0.61860314 0.05129824 0.77952084 1
S S8 1 0.72034642 0.77155293 0.19558682 1
Br Br9 1 0.14547839 0.24259553 0.82637142 1
Br Br10 1 0.33304878 0.52851646 0.30800428 1
Br Br11 1 0.09578973 0.13380309 0.53205224 1
Br Br12 1 0.15811947 0.81464919 0.95404705 1
Br Br13 1 0.13623644 0.38549534 0.09048685 1
Br Br14 1 0.15931995 0.95346944 0.24834835 1
Br Br15 1 0.64282497 0.63361465 0.92934975 1
Br Br16 1 0.61336118 0.18760603 0.07006444 1
Br Br17 1 0.69596909 0.90748774 0.48636492 1
Br Br18 1 0.74389502 0.44200439 0.56894313 1
| 0.074152
| 2.014
| null | null | 4,077.029053
| 7.658093
|
[
2.3375995987300455,
1.4779705085344885,
6.491886011155765,
5.036451606298032,
3.1843464320466257,
3.873411133139095,
0,
0,
4.262345435,
0,
0,
0,
3.8911932895135335,
0.8370624527768499,
6.467033633916501,
3.4828579155145447,
3.825254487804265,
3.8982635103783574,
1.4960865172069706,
0.9459155245617117,
5.17449470078433,
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1.506011687411428,
3.8982635103783574,
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3.156305253169687,
6.467033633916501,
1.597684572418582,
1.0101519016593112,
7.917125980946199
] |
[
5.160923643770377,
0,
0.9203031371474296,
2.2131275612577004,
4.662316940581115,
0.9203031371474296,
0,
0,
8.52469087
] |
[
24,
24,
24,
79,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-641367
|
Cr3AuO8
|
C2/m
|
Au-Cr-O
| 12
|
# generated using pymatgen
data_Cr3AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24233638
_cell_length_b 5.24233638
_cell_length_c 8.52469087
_cell_angle_alpha 79.88921175
_cell_angle_beta 79.88921175
_cell_angle_gamma 63.48534251
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3AuO8
_chemical_formula_sum 'Cr3 Au1 O8'
_cell_volume 205.11993314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.68299656 0.68299656 0.30690654 1
Cr Cr1 1 0.31700344 0.31700344 0.69309346 1
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.82046213 0.32301787 0.33384381 1
O O5 1 0.17953787 0.67698213 0.66615619 1
O O6 1 0.79711471 0.79711471 0.43680506 1
O O7 1 0.67698213 0.17953787 0.66615619 1
O O8 1 0.20288529 0.20288529 0.56319494 1
O O9 1 0.21666307 0.21666307 0.88194806 1
O O10 1 0.32301787 0.82046213 0.33384381 1
O O11 1 0.78333693 0.78333693 0.11805194 1
| 0.063353
| 0.6896
| null | null | 1,872.369414
| 19.949762
|
[
3.7416133851930873,
0,
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0,
0,
4.336401095,
0,
0,
0,
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3.5625358649169465,
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3.7416133851930873,
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2.213648985555402,
1.2693153274496534,
3.5625358649169465,
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1.2693153274496534,
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1.695327953529757,
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6.214706614504985,
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5.40715737017128,
6.506033750664286,
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5.389952886969554,
2.079755049349352,
0.08851696490702894,
5.429743776304137,
4.38870937628451
] |
[
7.483226770386175,
0,
-4.245504218889197,
-4.944596115486868,
7.125071729833893,
-0.04266059426263827,
0,
0,
8.67280219
] |
[
83,
83,
83,
83,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003384306>
|
Bi4Pb3Se8
|
C2/m
|
Bi-Pb-Se
| 15
|
# generated using pymatgen
data_Bi4Pb3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60366137
_cell_length_b 8.67280219
_cell_length_c 8.67280219
_cell_angle_alpha 90.28183300
_cell_angle_beta 119.56780410
_cell_angle_gamma 119.56780410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4Pb3Se8
_chemical_formula_sum 'Bi4 Pb3 Se8'
_cell_volume 462.42104192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.50000000 0.00000000 0.00000000 1
Bi Bi1 1 0.00000000 0.00000000 0.50000000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.00000000 0.50000000 1.00000000 1
Pb Pb4 1 0.50000000 0.00000000 0.50000000 1
Pb Pb5 1 0.50000000 0.50000000 1.00000000 1
Pb Pb6 1 0.50000000 0.50000000 0.50000000 1
Se Se7 1 0.48463356 0.23793837 0.23793837 1
Se Se8 1 0.00000000 0.24352300 0.75647700 1
Se Se9 1 0.98979896 0.24110836 0.24110836 1
Se Se10 1 0.50000000 0.24588724 0.75411276 1
Se Se11 1 0.50000000 0.75411276 0.24588724 1
Se Se12 1 0.01020104 0.75889164 0.75889164 1
Se Se13 1 0.00000000 0.75647700 0.24352300 1
Se Se14 1 0.51536644 0.76206163 0.76206163 1
| 0.061664
| null | null | 0
| 3,510.719885
| 29.532118
|
[
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2.4349756147856447,
10.079897477475566,
2.1087507399999996,
1.2174878073928221,
20.208539520370067,
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2.4349756147856447,
3.8201331696299348,
2.1087507399999996,
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0,
0,
0,
0,
0,
12.014336345,
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8.526583634942124,
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2.4349756147856447,
15.502089055057878,
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0,
5.361027552396822,
0,
0,
18.667645137603177,
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2.4349756147856447,
22.14407145221517,
2.1087507399999996,
1.2174878073928221,
1.8846012377848327
] |
[
4.21750148,
0,
1.194720934291396e-15,
-2.1087507400000014,
3.652463422178467,
2.5824748439406126e-16,
0,
0,
24.02867269
] |
[
83,
83,
83,
83,
82,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002185573>
|
Bi4PbSe7
|
P-3m1
|
Bi-Pb-Se
| 12
|
# generated using pymatgen
data_Bi4PbSe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21750148
_cell_length_b 4.21750148
_cell_length_c 24.02867269
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4PbSe7
_chemical_formula_sum 'Bi4 Pb1 Se7'
_cell_volume 370.14415978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.66666667 0.33333333 0.58050544 1
Bi Bi1 1 0.33333333 0.66666667 0.15898228 1
Bi Bi2 1 0.66666667 0.33333333 0.84101772 1
Bi Bi3 1 0.33333333 0.66666667 0.41949456 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.00000000 0.00000000 0.50000000 1
Se Se6 1 0.33333333 0.66666667 0.64514962 1
Se Se7 1 0.66666667 0.33333333 0.35485038 1
Se Se8 1 0.00000000 0.00000000 0.77689040 1
Se Se9 1 0.00000000 0.00000000 0.22310960 1
Se Se10 1 0.66666667 0.33333333 0.07843135 1
Se Se11 1 0.33333333 0.66666667 0.92156865 1
| 0.003043
| null | null | -0
| 4,034.647048
| 11.818035
|
[
2.08350764,
0,
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2.627482414915394,
0.6543106257931461,
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5.607766354079169,
5.607766354079169,
2.08350764,
2.18937802592083,
2.1893780259208304
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[
4.16701528,
0,
2.551560962325056e-16,
-4.774373953728386e-16,
7.79714438,
4.774373953728386e-16,
0,
0,
7.79714438
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[
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003457125>
|
Ce(Al2Pd)2
|
P4_2/mnm
|
Al-Ce-Pd
| 14
|
# generated using pymatgen
data_Ce(Al2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16701528
_cell_length_b 7.79714438
_cell_length_c 7.79714438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Al2Pd)2
_chemical_formula_sum 'Ce2 Al8 Pd4'
_cell_volume 253.33561259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.00000000 1
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.00000000 0.33698009 0.08391670 1
Al Al3 1 0.00000000 0.66301991 0.91608330 1
Al Al4 1 0.50000000 0.58391670 0.16301991 1
Al Al5 1 0.50000000 0.41608330 0.83698009 1
Al Al6 1 0.50000000 0.83698009 0.41608330 1
Al Al7 1 0.50000000 0.16301991 0.58391670 1
Al Al8 1 0.00000000 0.08391670 0.33698009 1
Al Al9 1 0.00000000 0.91608330 0.66301991 1
Pd Pd10 1 0.00000000 0.78079229 0.21920771 1
Pd Pd11 1 0.00000000 0.21920771 0.78079229 1
Pd Pd12 1 0.50000000 0.71920771 0.71920771 1
Pd Pd13 1 0.50000000 0.28079229 0.28079229 1
| 0.086935
| null | null | 0.005223
| 4,871.105841
| 101.619118
|
[
0,
0,
0,
1.704022536523912,
1.737428582452937,
12.230354949308177,
3.404879296861413,
3.471629326122041,
8.549239516530497,
0.853974237738856,
0.8707157432040971,
6.129266380723442,
2.554830998076358,
2.604916486873201,
2.4481509479457633,
0.4156905516143369,
0.42383988815256224,
2.983554006530925,
2.1294267673001346,
2.1711725346630693,
15.283627208220938,
3.8431629829859317,
3.918505181173576,
11.694951890723013,
1.276253236614319,
1.3012731957554562,
9.16010777700033,
2.9826002979859503,
3.0410718735706825,
5.518398120253607
] |
[
4.343163463088666,
0,
-0.605121310154936,
-0.08430992848839641,
4.3423450693261385,
-0.6051213117790619,
0,
0,
15.888748519187937
] |
[
83,
82,
82,
82,
82,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003652590>
|
BiPb4Se5
|
I4/mmm
|
Bi-Pb-Se
| 10
|
# generated using pymatgen
data_BiPb4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38511581
_cell_length_b 4.38511581
_cell_length_c 15.88874852
_cell_angle_alpha 97.93180590
_cell_angle_beta 97.93180590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPb4Se5
_chemical_formula_sum 'Bi1 Pb4 Se5'
_cell_volume 299.65408284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.40011297 0.40011297 0.80022594 1
Pb Pb2 1 0.79948260 0.79948260 0.59896520 1
Pb Pb3 1 0.20051740 0.20051740 0.40103480 1
Pb Pb4 1 0.59988703 0.59988703 0.19977406 1
Se Se5 1 0.09760622 0.09760622 0.19521243 1
Se Se6 1 0.50000000 0.50000000 1.00000000 1
Se Se7 1 0.90239378 0.90239378 0.80478757 1
Se Se8 1 0.29967061 0.29967061 0.59934122 1
Se Se9 1 0.70032939 0.70032939 0.40065878 1
| 0.06032
| null | null | 0.000002
| 2,440.241679
| 39.641441
|
[
0,
0,
0,
2.266833189613319,
2.7857266997543673,
5.028048551583574,
3.9785324191951954,
1.3928633498771836,
1.2313391726669005,
0.5551339600314422,
4.178590049631551,
1.2313391715835738,
1.688550554838102,
5.5714533995087345,
3.7453634473753614,
5.111949014001855,
2.7857266997543673,
3.745363448458688,
1.1091764745478596,
1.3630745714150982,
2.4602574922517397,
3.424489904678778,
4.208378828093637,
0.0024208519987354545
] |
[
5.690231648777072,
0,
-2.5653702062497725,
-1.156565269550434,
5.5714533995087345,
-2.5653702084164256,
0,
0,
7.593418758916673
] |
[
83,
82,
82,
82,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003556825>
|
BiPb3Se4
|
I4/mmm
|
Bi-Pb-Se
| 8
|
# generated using pymatgen
data_BiPb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24178344
_cell_length_b 6.24178344
_cell_length_c 7.59341876
_cell_angle_alpha 114.26764068
_cell_angle_beta 114.26764068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiPb3Se4
_chemical_formula_sum 'Bi1 Pb3 Se4'
_cell_volume 240.73309516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1
Pb Pb2 1 0.25000000 0.75000000 0.50000000 1
Pb Pb3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.00000000 0.50000000 1.00000000 1
Se Se5 1 0.50000000 0.00000000 0.00000000 1
Se Se6 1 0.24465332 0.24465332 0.48930663 1
Se Se7 1 0.75534668 0.75534668 0.51069337 1
| 0.046849
| null | null | -0.000008
| 2,593.165997
| 36.523777
|
[
4.54199212046405,
1.236617555420632,
-3.5040997293502283,
0.46379184929350425,
5.691292615300864,
3.881965255466061,
4.439906813574418,
4.700572640781379,
2.4222743573804184,
0.5658771561831364,
2.2273375299401157,
6.511092021478917,
1.251445992439389,
1.731977542680374,
2.2333415947148345,
3.754337977318166,
5.195932628041121,
-1.8554760685990015,
4.899916086332372,
1.7319775426803738,
0.18893276168616513,
0.10586788342518319,
5.195932628041122,
0.18893276442966833,
5.876307064440546,
3.0832841569296385,
-0.030462311627916343,
4.728425386146594,
1.4946376628176097,
1.8447599951908749,
-0.5910103006538439,
6.547239242290388,
0.9071488451540973,
1.6076463454266057,
4.958592748178358,
0.9071488438958665,
-0.8705230946829907,
3.8446260137918573,
0.4083278377437503,
0.27735858361096155,
5.433272507903887,
-1.4668944690750405,
5.5967942704114,
0.38067092843110895,
-0.5292833190382638,
3.3981376243309485,
1.9693174225431382,
-0.5292833177800329,
2.502891984878777,
3.463955085360748,
4.466683189429668,
0,
0,
0
] |
[
7.2969401877859665,
0,
-4.088817666057338,
-2.291156218028412,
6.927910170721497,
-4.088817660570332,
0,
0,
8.555500852743503
] |
[
55,
55,
55,
55,
55,
55,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-643702
|
Cs3ZnH5
|
I4/mcm
|
Cs-H-Zn
| 18
|
# generated using pymatgen
data_Cs3ZnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36443459
_cell_length_b 8.36443459
_cell_length_c 8.55550085
_cell_angle_alpha 119.26395405
_cell_angle_beta 119.26395405
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3ZnH5
_chemical_formula_sum 'Cs6 Zn2 H10'
_cell_volume 432.50235170
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.17849792 0.32150208 1.00000000 1
Cs Cs1 1 0.82150208 0.67849792 0.00000000 1
Cs Cs2 1 0.67849792 0.17849792 1.00000000 1
Cs Cs3 1 0.32150208 0.82150208 1.00000000 1
Cs Cs4 1 0.25000000 0.25000000 0.50000000 1
Cs Cs5 1 0.75000000 0.75000000 0.50000000 1
Zn Zn6 1 0.25000000 0.75000000 0.50000000 1
Zn Zn7 1 0.75000000 0.25000000 0.50000000 1
H H8 1 0.44505256 0.71574149 0.66079405 1
H H9 1 0.21574149 0.94505256 0.66079405 1
H H10 1 0.94505256 0.44505256 0.66079405 1
H H11 1 0.71574149 0.21574149 0.66079405 1
H H12 1 0.55494744 0.28425851 0.33920595 1
H H13 1 0.78425851 0.05494744 0.33920595 1
H H14 1 0.05494744 0.55494744 0.33920595 1
H H15 1 0.28425851 0.78425851 0.33920595 1
H H16 1 0.50000000 0.50000000 1.00000000 1
H H17 1 0.00000000 0.00000000 0.00000000 1
| 0.002319
| 2.7476
| null | null | 5,422.188646
| 12.617833
|
[
0.820446525647454,
1.7131491125,
1.7663356933093497,
3.780865063444926,
5.1394473375,
5.2919469709124565,
1.9185413000366065,
1.7131491125,
5.430831658534302,
2.6827702890557745,
5.1394473375,
1.6274510056875042,
1.36578348419626,
0.32513418439964703,
4.835279425340496,
3.2355281048961206,
6.527462265600353,
2.22300323888131,
3.2355281048961206,
3.751432409399647,
2.2230032388813097,
1.3657834841962597,
3.101164040600353,
4.835279425340497,
3.058734670495378,
1.7131491125,
6.595566822269679,
1.5425769185970029,
5.1394473375,
0.4627158419521282
] |
[
4.601311589092381,
0,
-0.5085159457781939,
-4.196005154170508e-16,
6.85259645,
4.196005154170508e-16,
0,
0,
7.56679861
] |
[
55,
55,
30,
30,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003705747>
|
CsZnH3
|
P2_1/m
|
Cs-H-Zn
| 10
|
# generated using pymatgen
data_CsZnH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62932574
_cell_length_b 6.85259645
_cell_length_c 7.56679861
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.30647596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsZnH3
_chemical_formula_sum 'Cs2 Zn2 H6'
_cell_volume 238.58820820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.17830710 0.25000000 0.24541524 1
Cs Cs1 1 0.82169290 0.75000000 0.75458476 1
Zn Zn2 1 0.41695531 0.25000000 0.74573943 1
Zn Zn3 1 0.58304469 0.75000000 0.25426057 1
H H4 1 0.29682482 0.04744686 0.65896026 1
H H5 1 0.70317518 0.95255314 0.34103974 1
H H6 1 0.70317518 0.54744686 0.34103974 1
H H7 1 0.29682482 0.45255314 0.65896026 1
H H8 1 0.66475278 0.25000000 0.91631938 1
H H9 1 0.33524722 0.75000000 0.08368062 1
| 0.054102
| null | null | -0
| 4,647.718825
| 11.108758
|
[
1.7433224999999999,
2.257004681796057,
1.3030822605971994,
5.229967500000001,
2.2570046817960576,
-1.3030822605972,
5.229967500000001,
7.304960271420476e-16,
2.6061645211944007,
6.97329,
2.8303696424939027,
4.902344024999999,
5.229967500000001,
6.234104245685648,
3.5992617644027973,
1.7433224999999997,
6.23410424568565,
-3.5992617644028004,
6.97329,
5.660739284987804,
-1.4658413779085794e-15,
1.7433225,
2.9558359949789783e-16,
7.198523528805599,
3.486645,
2.830369642493903,
4.902344024999999,
3.4866449999999998,
5.660739284987804,
-3.7730233567086685e-16,
5.229967500000001,
5.581227825037891e-16,
5.964113303310599,
1.7433225000000003,
3.326035295766004,
-1.9202873733447,
1.7433225000000006,
4.0579861727451196e-16,
3.8405747466893994,
5.229967500000001,
5.165073631715702,
-2.9820566516553,
1.7433224999999999,
5.165073631715702,
2.9820566516552973,
5.229967500000001,
3.326035295766004,
1.9202873733446992,
0,
0,
0,
3.4866449999999998,
8.491108927481708,
4.902344024999996
] |
[
6.97329,
0,
4.2699086390131235e-16,
-5.199304684625994e-16,
8.491108927481708,
-4.902344025000001,
0,
0,
9.804688049999998
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
49,
49,
49,
49,
49,
49,
35,
35
] |
[
1,
1,
1
] |
mp-631961
|
La5In3Br
|
P6_3/mcm
|
Br-In-La
| 18
|
# generated using pymatgen
data_La5In3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97329000
_cell_length_b 9.80468805
_cell_length_c 9.80468805
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5In3Br
_chemical_formula_sum 'La10 In6 Br2'
_cell_volume 580.54504072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25000000 0.00000000 0.26580800 1
La La1 1 0.75000000 0.26580800 0.26580800 1
La La2 1 0.75000000 0.73419200 0.00000000 1
La La3 1 0.00000000 0.66666667 0.33333333 1
La La4 1 0.75000000 0.00000000 0.73419200 1
La La5 1 0.25000000 0.73419200 0.73419200 1
La La6 1 0.00000000 0.33333333 0.66666667 1
La La7 1 0.25000000 0.26580800 0.00000000 1
La La8 1 0.50000000 0.66666667 0.33333333 1
La La9 1 0.50000000 0.33333333 0.66666667 1
In In10 1 0.75000000 0.39170800 0.00000000 1
In In11 1 0.25000000 0.39170800 0.39170800 1
In In12 1 0.25000000 0.60829200 0.00000000 1
In In13 1 0.75000000 0.60829200 0.60829200 1
In In14 1 0.25000000 0.00000000 0.60829200 1
In In15 1 0.75000000 0.00000000 0.39170800 1
Br Br16 1 0.00000000 0.00000000 0.00000000 1
Br Br17 1 0.50000000 0.00000000 0.00000000 1
| 0
| 0
| null | 0.000322
| 3,032.732876
| 38.84235
|
[
2.16684059,
1.2510259979275071,
3.584834942003788,
-9.005271039974617e-16,
2.5020519958550147,
7.802200817996213,
0,
0,
5.69351788,
-9.005271039974617e-16,
2.5020519958550147,
1.7886624820896764,
2.16684059,
1.2510259979275071,
9.598373277910325
] |
[
4.33368118,
0,
1.2276319647647499e-15,
-2.1668405900000014,
3.753077993782522,
2.6536143928060626e-16,
0,
0,
11.38703576
] |
[
57,
57,
49,
35,
35
] |
[
1,
1,
1
] |
alex<agm002257532>
|
La2InBr2
|
P-3m1
|
Br-In-La
| 5
|
# generated using pymatgen
data_La2InBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33368118
_cell_length_b 4.33368118
_cell_length_c 11.38703576
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2InBr2
_chemical_formula_sum 'La2 In1 Br2'
_cell_volume 185.20607640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.68518278 1
La La1 1 0.66666667 0.33333333 0.31481722 1
In In2 1 0.00000000 0.00000000 0.50000000 1
Br Br3 1 0.66666667 0.33333333 0.84292115 1
Br Br4 1 0.33333333 0.66666667 0.15707885 1
| 0.05333
| null | null | 0.000128
| 3,970.634393
| 21.854721
|
[
-1.9170008823533943e-16,
3.130700025,
3.130700025,
3.130700025,
0,
3.130700025,
3.130700025,
3.130700025,
3.8340017647067885e-16,
3.130700025,
3.130700025,
3.1307000250000003,
0,
0,
3.130700025,
3.130700025,
0,
1.9170008823533943e-16,
-1.9170008823533943e-16,
3.130700025,
1.9170008823533943e-16
] |
[
6.26140005,
0,
3.8340017647067885e-16,
-3.8340017647067885e-16,
6.26140005,
3.8340017647067885e-16,
0,
0,
6.26140005
] |
[
57,
57,
57,
49,
35,
35,
35
] |
[
1,
1,
1
] |
alex<agm002138997>
|
La3InBr3
|
Pm-3m
|
Br-In-La
| 7
|
# generated using pymatgen
data_La3InBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26140005
_cell_length_b 6.26140005
_cell_length_c 6.26140005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3InBr3
_chemical_formula_sum 'La3 In1 Br3'
_cell_volume 245.47900702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.00000000 0.00000000 0.50000000 1
Br Br5 1 0.50000000 0.00000000 0.00000000 1
Br Br6 1 0.00000000 0.50000000 0.00000000 1
| 0.001833
| null | null | 0.000027
| 4,117.321818
| 24.276819
|
[
3.044888550765712,
2.1025650999693775,
5.116949211788661,
0,
0,
0,
1.2740113548965017,
1.5589931498044944,
5.244896426511509,
2.842842680879749,
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3.5609542405215224,
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1.1015212404833572,
3.566163714163809,
4.815765746634922,
2.6461370501342607,
4.989001997065813
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[
4.49675778207059,
0,
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1.593019319460834,
4.205130199938755,
2.4277533867886607,
0,
0,
5.37839165
] |
[
24,
28,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-690539
|
CrNiF6
|
R-3
|
Cr-F-Ni
| 8
|
# generated using pymatgen
data_CrNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11026585
_cell_length_b 5.11026585
_cell_length_c 5.37839165
_cell_angle_alpha 61.63584513
_cell_angle_beta 61.63584513
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiF6
_chemical_formula_sum 'Cr1 Ni1 F6'
_cell_volume 101.70243864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.62926400 0.84801900 0.26077000 1
F F3 1 0.26194700 0.62926400 0.26077000 1
F F4 1 0.84801900 0.26194700 0.26077000 1
F F5 1 0.15198100 0.73805300 0.73923000 1
F F6 1 0.73805300 0.37073600 0.73923000 1
F F7 1 0.37073600 0.15198100 0.73923000 1
| 0
| 0
| null | 0.039267
| 2,101.699789
| 26.183912
|
[
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5.23612950224259,
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3.142246009025274,
3.3344970674147665,
2.571944114459195,
1.9455379082007977,
1.5288638161703283,
6.390464748380776,
4.30533452257257,
0.09229091694283378,
6.392314878388426,
2.3389012586925944,
3.7812117836619015,
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1.1877299457348618,
1.8853624872113954,
3.901310001564762
] |
[
4.318227165212877,
0,
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5.781519551843269,
-2.6528807532565497,
0,
0,
7.749320902722032
] |
[
47,
47,
32,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003413863>
|
Ag2GeTe3
|
Imm2
|
Ag-Ge-Te
| 6
|
# generated using pymatgen
data_Ag2GeTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51391306
_cell_length_b 6.41217970
_cell_length_c 7.74932090
_cell_angle_alpha 114.43906600
_cell_angle_beta 106.93255007
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2GeTe3
_chemical_formula_sum 'Ag2 Ge1 Te3'
_cell_volume 193.46888533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.83554216 0.57675098 0.67108432 1
Ag Ag1 1 0.16445784 0.90566666 0.32891568 1
Ge Ge2 1 0.50000000 0.26443979 0.00000000 1
Te Te3 1 0.00000000 0.01596309 0.00000000 1
Te Te4 1 0.33604229 0.32610154 0.67208459 1
Te Te5 1 0.66395771 0.65401696 0.32791541 1
| 0
| null | null | -0.000034
| 3,450.31047
| 34.990128
|
[
5.228220429629999,
1.0335389550332463,
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1.930974969279787,
3.8010369221054416,
4.305413990264823,
3.5761365011694486,
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0.6846900968852795,
0.3015159224880724,
5.11004309628065,
0.672277418251414,
2.531022134245595,
0.9162269492705125,
5.643314016668623,
4.680448961707918,
3.667026263628552,
3.146929325081593,
0.9149746603289246,
2.255200640668881,
2.040080666811488,
3.040832196109219,
4.895643052773641,
-0.5088554869681768
] |
[
5.4431989293195215,
0,
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5.372727736501037,
-2.4917317425456913,
0,
0,
7.288871638603558
] |
[
47,
32,
32,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003555291>
|
AgGe3Te4
|
Imm2
|
Ag-Ge-Te
| 8
|
# generated using pymatgen
data_AgGe3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96558606
_cell_length_b 6.02692506
_cell_length_c 7.28887164
_cell_angle_alpha 114.42069499
_cell_angle_beta 114.15619884
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGe3Te4
_chemical_formula_sum 'Ag1 Ge3 Te4'
_cell_volume 213.16178168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 1.00000000 0.19236764 1.00000000 1
Ge Ge1 1 0.50000000 0.70746874 1.00000000 1
Ge Ge2 1 0.25066450 0.95110777 0.50132900 1
Ge Ge3 1 0.74933550 0.44977877 0.49867100 1
Te Te4 1 0.50000000 0.17053292 0.00000000 1
Te Te5 1 0.00000000 0.68252598 1.00000000 1
Te Te6 1 0.74572643 0.91120252 0.49145286 1
Te Te7 1 0.25427357 0.41974966 0.50854714 1
| 0.06323
| null | null | -0
| 3,666.666762
| 41.426758
|
[
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3.3174469910990196,
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1.6587234955495096,
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1.6419429861323132,
2.1146094025000006,
0,
0,
4.229218805,
0,
0,
0
] |
[
5.745986740000001,
0,
1.6277055690419757e-15,
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4.976170486648529,
3.5184021345420677e-16,
0,
0,
8.45843761
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[
58,
58,
58,
58,
13,
13,
13,
13,
13,
13,
46,
46
] |
[
1,
1,
1
] |
alex<agm002195943>
|
Ce2Al3Pd
|
P6_3/mmc
|
Al-Ce-Pd
| 12
|
# generated using pymatgen
data_Ce2Al3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74598674
_cell_length_b 5.74598674
_cell_length_c 8.45843761
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Al3Pd
_chemical_formula_sum 'Ce4 Al6 Pd2'
_cell_volume 241.85218763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.66666667 0.33333333 0.08758140 1
Ce Ce1 1 0.33333333 0.66666667 0.58758140 1
Ce Ce2 1 0.66666667 0.33333333 0.41241860 1
Ce Ce3 1 0.33333333 0.66666667 0.91241860 1
Al Al4 1 0.16498058 0.83501942 0.25000000 1
Al Al5 1 0.32996116 0.16498058 0.75000000 1
Al Al6 1 0.83501942 0.67003884 0.75000000 1
Al Al7 1 0.16498058 0.32996116 0.25000000 1
Al Al8 1 0.67003884 0.83501942 0.25000000 1
Al Al9 1 0.83501942 0.16498058 0.75000000 1
Pd Pd10 1 0.00000000 0.00000000 0.50000000 1
Pd Pd11 1 0.00000000 0.00000000 0.00000000 1
| 0
| null | null | 0.007915
| 3,851.661357
| 89.27919
|
[
0,
0,
0,
4.128107506714289,
1.4429691558977134,
1.4109904225539225,
2.373889074023827,
2.8859383117954267,
5.405346846724949,
0.6196706413333648,
4.32890746769314,
1.4109904217249483,
4.161693260575562,
5.012809625382809,
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1.7730294244840072,
2.2020361541057567,
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3.496333649319087,
0.7214845779488566,
4.070831206504528,
0.06449996171665422,
3.607422889744283,
4.037189063582895
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[
5.882325939404752,
0,
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5.771876623590853,
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0,
0,
7.9887128491710255
] |
[
47,
47,
32,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm002833320>
|
AgGeTe2
|
I-42d
|
Ag-Ge-Te
| 8
|
# generated using pymatgen
data_AgGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42460414
_cell_length_b 6.42460414
_cell_length_c 7.98871285
_cell_angle_alpha 113.70984372
_cell_angle_beta 113.70984372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGeTe2
_chemical_formula_sum 'Ag2 Ge2 Te4'
_cell_volume 271.23325442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1
Ge Ge2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.75000000 0.25000000 0.50000000 1
Te Te4 1 0.86848870 0.37500000 0.25000000 1
Te Te5 1 0.38151130 0.87500000 0.25000000 1
Te Te6 1 0.12500000 0.13151130 0.75000000 1
Te Te7 1 0.62500000 0.61848870 0.75000000 1
| 0.084368
| null | null | 0
| 3,533.354387
| 34.172821
|
[
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3.8555124369892613,
6.528673694874602,
2.60000856,
0.3711512919892611,
0.5709641651253976,
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0.7413186003911741,
4.1339645667617875,
2.6000085599999996,
4.225679745391174,
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4.903778584978029,
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1.099876226519616,
6.764106276874013,
2.60000856,
1.4194174399780286,
3.2029223885804825,
2.6000085599999996,
4.584237371519616,
0.3355315831259872
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[
5.20001712,
0,
3.184092160759719e-16,
-4.2671117232976566e-16,
6.96872229,
4.2671117232976566e-16,
0,
0,
7.09963786
] |
[
47,
47,
32,
32,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003611993>
|
AgGeTe2
|
Pmn2_1
|
Ag-Ge-Te
| 8
|
# generated using pymatgen
data_AgGeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20001712
_cell_length_b 6.96872229
_cell_length_c 7.09963786
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGeTe2
_chemical_formula_sum 'Ag2 Ge2 Te4'
_cell_volume 257.27295072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.55325959 0.91957841 1
Ag Ag1 1 0.50000000 0.05325959 0.08042159 1
Ge Ge2 1 0.00000000 0.10637798 0.58227823 1
Ge Ge3 1 0.50000000 0.60637798 0.41772177 1
Te Te4 1 0.00000000 0.70368403 0.54886116 1
Te Te5 1 0.00000000 0.15783040 0.95273962 1
Te Te6 1 0.50000000 0.20368403 0.45113884 1
Te Te7 1 0.50000000 0.65783040 0.04726038 1
| 0.076006
| null | null | 0.00001
| 3,533.354387
| 32.26825
|
[
4.379415458533224,
2.5498171252251707,
19.138927663172666,
3.7444780949433545,
2.1801389847390418,
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2.6803753618511017,
1.5605888649734523,
14.884513619368366,
2.0454379982612325,
1.1909107244873232,
1.1772106414617622,
0.881402709010791,
0.5131770993036343,
11.517843463986093,
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3.2275507504088603,
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13.829937523307114,
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3.2124267283972276,
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1.3819529876126482,
17.610079712576102,
1.4478100156891074,
0.8429551402535889,
6.486200781327314
] |
[
4.30140447238115,
0,
0.4842050373172128,
2.123448984413306,
3.740727849712494,
0.4842050373172128,
0,
0,
19.34772823
] |
[
47,
47,
47,
47,
32,
32,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003361411>
|
Ag4Ge2Te5
|
R-3m
|
Ag-Ge-Te
| 11
|
# generated using pymatgen
data_Ag4Ge2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32857193
_cell_length_b 4.32857193
_cell_length_c 19.34772823
_cell_angle_alpha 83.57730618
_cell_angle_beta 83.57730618
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag4Ge2Te5
_chemical_formula_sum 'Ag4 Ge2 Te5'
_cell_volume 311.31236652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.31836337 0.31836337 0.04490989 1
Ag Ag1 1 0.41718856 0.41718856 0.74843433 1
Ag Ag2 1 0.58281144 0.58281144 0.25156567 1
Ag Ag3 1 0.68163663 0.68163663 0.95509011 1
Ge Ge4 1 0.86281357 0.86281357 0.41155930 1
Ge Ge5 1 0.13718643 0.13718643 0.58844070 1
Te Te6 1 0.22534522 0.22534522 0.32396435 1
Te Te7 1 0.36943425 0.36943425 0.89169724 1
Te Te8 1 0.50000000 0.50000000 0.50000000 1
Te Te9 1 0.63056575 0.63056575 0.10830276 1
Te Te10 1 0.77465478 0.77465478 0.67603565 1
| 0.074072
| null | null | -0
| 3,298.032258
| 45.674313
|
[
3.7802160702023526,
6.601830235797785,
6.357169888621336e-16,
7.45025129027057,
5.250116559661405,
6.623028779136425,
3.7002027852705703,
2.5604495503385962,
6.553179240863575,
0.03016756520235283,
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2.1304964748326807
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[
7.50009701,
0,
4.592484898295567e-16,
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7.81056611,
4.782592393070147e-16,
0,
0,
8.78413868
] |
[
47,
47,
47,
47,
47,
47,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003555292>
|
Ag3GeTe4
|
Pmn2_1
|
Ag-Ge-Te
| 16
|
# generated using pymatgen
data_Ag3GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50009701
_cell_length_b 7.81056611
_cell_length_c 8.78413868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3GeTe4
_chemical_formula_sum 'Ag6 Ge2 Te8'
_cell_volume 514.57487472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50402229 0.84524350 0.00000000 1
Ag Ag1 1 0.99335399 0.67218131 0.75397589 1
Ag Ag2 1 0.49335399 0.32781869 0.74602411 1
Ag Ag3 1 0.00402229 0.15475650 0.50000000 1
Ag Ag4 1 0.49335399 0.32781869 0.25397589 1
Ag Ag5 1 0.99335399 0.67218131 0.24602411 1
Ge Ge6 1 0.00179270 0.16944954 0.00000000 1
Ge Ge7 1 0.50179270 0.83055046 0.50000000 1
Te Te8 1 0.13162246 0.85275355 0.00000000 1
Te Te9 1 0.64596526 0.17460557 0.00000000 1
Te Te10 1 0.12257765 0.33499593 0.75746097 1
Te Te11 1 0.62257765 0.66500407 0.74253903 1
Te Te12 1 0.14596526 0.82539443 0.50000000 1
Te Te13 1 0.63162246 0.14724645 0.50000000 1
Te Te14 1 0.62257765 0.66500407 0.25746097 1
Te Te15 1 0.12257765 0.33499593 0.24253903 1
| 0.004693
| null | null | -0
| 3,410.401871
| 39.527233
|
[
5.8695406592726735,
2.625946986295641,
8.451604710506308,
3.7491534869666636,
5.329049317128241,
6.001961336971985,
4.290405946763409,
1.252031793616375,
4.787966187396752,
2.1700187744573998,
3.9551341244489753,
2.3383228138624297,
2.6798531451225007,
0,
8.400334609267412,
3.2405389603240367,
2.574833572011198,
7.142751736139205,
6.408192936302418,
5.204170341565361,
7.243441530612197,
1.6313664974276545,
1.3769107691792546,
3.5464859937565403,
4.799020473406037,
4.006247538733417,
3.647175788229532,
0,
0,
0
] |
[
5.3597062902450014,
0,
2.3895929157010825,
2.6798531434850705,
6.581081110744616,
1.1947964572507856,
0,
0,
7.205538151416871
] |
[
47,
47,
47,
47,
32,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003658670>
|
Ag4GeTe5
|
I4/m
|
Ag-Ge-Te
| 10
|
# generated using pymatgen
data_Ag4GeTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86827111
_cell_length_b 7.20553815
_cell_length_c 7.20553815
_cell_angle_alpha 80.45533544
_cell_angle_beta 65.97058399
_cell_angle_gamma 65.97058399
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag4GeTe5
_chemical_formula_sum 'Ag4 Ge1 Te5'
_cell_volume 254.15851024
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.29463083 0.60098547 0.80975287 1
Ag Ag1 1 0.10438370 0.19024713 0.60098547 1
Ag Ag2 1 0.89561630 0.80975287 0.39901453 1
Ag Ag3 1 0.70536917 0.39901453 0.19024713 1
Ge Ge4 1 0.50000000 0.00000000 0.00000000 1
Te Te5 1 0.80023519 0.60875219 0.79077742 1
Te Te6 1 0.59101262 0.20922258 0.60875219 1
Te Te7 1 0.40898738 0.79077742 0.39124781 1
Te Te8 1 0.19976481 0.39124781 0.20922258 1
Te Te9 1 0.00000000 0.00000000 0.00000000 1
| 0.046375
| null | null | -0.000419
| 3,386.9491
| 51.326366
|
[
2.289645965456928,
3.961416995,
-0.06501563168054852,
2.2896459654569283,
0,
-0.06501563168054876,
3.1906081439530336,
1.9807084975,
3.6834438727065786,
1.3886837869608228,
5.9421254925,
6.510682143932324,
1.5284740458119774,
0.034951502918545096,
2.6403665205201365,
3.050817885101879,
3.996368497918545,
7.553759496118766,
3.050817885101879,
7.8878824870814555,
7.553759496118766,
1.5284740458119772,
3.9264654920814546,
2.640366520520137,
3.0174489511446643,
5.9421254925,
4.230997797730413,
1.5618429797691922,
1.9807084975,
5.96312821890849,
4.313494440822729,
5.9421254925,
9.718900387420705,
0.265797490091128,
1.9807084975,
0.4752256292181971
] |
[
4.579291930913857,
0,
-0.13003126336109752,
-4.851336643014677e-16,
7.92283399,
4.851336643014677e-16,
0,
0,
10.32415728
] |
[
47,
47,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] |
alex<agm003742390>
|
AgGeTe4
|
P2_1/m
|
Ag-Ge-Te
| 12
|
# generated using pymatgen
data_AgGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58113771
_cell_length_b 7.92283399
_cell_length_c 10.32415728
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.62650499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGeTe4
_chemical_formula_sum 'Ag2 Ge2 Te8'
_cell_volume 374.57043807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.50000000 0.00000000 1
Ag Ag1 1 0.50000000 0.00000000 0.00000000 1
Ge Ge2 1 0.69674705 0.25000000 0.36555456 1
Ge Ge3 1 0.30325295 0.75000000 0.63444544 1
Te Te4 1 0.33377956 0.00441149 0.25995035 1
Te Te5 1 0.66622044 0.50441149 0.74004965 1
Te Te6 1 0.66622044 0.99558851 0.74004965 1
Te Te7 1 0.33377956 0.49558851 0.25995035 1
Te Te8 1 0.65893352 0.75000000 0.41811449 1
Te Te9 1 0.34106648 0.25000000 0.58188551 1
Te Te10 1 0.94195664 0.75000000 0.95323850 1
Te Te11 1 0.05804336 0.25000000 0.04676150 1
| 0.086576
| null | null | 0.000008
| 4,038.15077
| 21.097437
|
End of preview. Expand
in Data Studio
Dataset Name
Alex-MP-20-polymorph-split
Citation
Please cite Martirossyan et al. (https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.
Description
A new split for performing crystal structure prediction on the Alex-MP-20 dataset (https://github.com/microsoft/mattergen/tree/main/data-release/alex-mp) which contains structures from MP-20 (Jain 2013, doi: 10.1063/1.4812323) and Alexandria (Schmidt 2022, doi: 10.24435/materialscloud:m7-50).
This dataset ensures that structures of the same composition remain together in the same split.
Contents:
train: 405,073 structures
test: 135,116 structures
val: 135,015 structures
License
CC-BY-4.0
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