ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-10137 | mp-10137 | UB2Ru3 | # generated using pymatgen
data_UB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52077217
_cell_length_b 5.52077217
_cell_length_c 2.96795600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000207
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52077217
_cell_length_b 5.52077217
_cell_length_c 2.96795600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.2203253501987974e-15,
3.1874192319986934,
1.151560891547115e-7
],
[
2.9679560000000005,
1.5937096159993467,
2.7603861425780454
],
[
1.483978000000001,
2.39056442399902,
-1.380192956132933
],
[
1.4839780000000018,
4.781128847998... | [
[
2.967956,
0,
1.817348907705091e-16
],
[
1.830488025298196e-15,
4.78112884799804,
-2.7603859122658663
],
[
0,
0,
5.520772170000001
]
] | [
92,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.460764 | 0 | 0 | 191 | 191 | [
"B",
"Ru",
"U"
] |
mp-571550 | mp-571550 | Sb2TeSe2 | # generated using pymatgen
data_Sb2TeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51691563
_cell_length_b 10.51691563
_cell_length_c 10.51691535
_cell_angle_alpha 22.80635085
_cell_angle_beta 22.80635085
_cell_angle_gamma 22.80635158
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sb2TeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15863391
_cell_length_b 4.15863391
_cell_length_c 30.71753415
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.614283014760111,
2.1433092518000927,
3.1141098542906622
],
[
2.417614806083038,
1.4336719509804587,
9.047225815839532
],
[
0,
0,
0
],
[
1.3072087681418438,
0.77518905834179,
4.035736063125536
],
[
4.724689052701304,
2.8017921444387612,
... | [
[
4.076543345628446,
0,
0.8222101600650974
],
[
1.9553544752147023,
3.5769812027805514,
0.8222101600650974
],
[
0,
0,
10.51691535
]
] | [
51,
51,
52,
34,
34
] | [
1,
1,
1
] | -0.461547 | 0.5559 | 0.036649 | 166 | 166 | [
"Sb",
"Se",
"Te"
] |
mp-1027624 | mp-1027624 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22192174
_cell_length_b 3.22192174
_cell_length_c 36.39047400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999465
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22192174
_cell_length_b 3.22192174
_cell_length_c 36.39047400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
32.972935415238
],
[
1.6109610002707062,
0.9300886668778434,
26.135929550591996
],
[
0,
0,
19.299433152581997
],
[
1.6109610002707062,
0.9300886668778434,
12.461699478456
],
[
0,
0,
10.739884201145998
],
[
0,
0,
14.1... | [
[
3.221922000541412,
0,
9.126962209627583e-16
],
[
-1.6109610002707053,
2.79026600063353,
1.9728580729971353e-16
],
[
0,
0,
36.390474
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.09604 | 0.5933 | 0.050831 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-10247 | mp-10247 | U2CrN3 | # generated using pymatgen
data_U2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58661688
_cell_length_b 6.58661688
_cell_length_c 6.58661688
_cell_angle_alpha 151.04742326
_cell_angle_beta 147.29610640
_cell_angle_gamma 44.23416652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2CrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29303600
_cell_length_b 3.70875000
_cell_length_c 12.20389999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0364967187853382,
1.2600644838458543,
4.014688786440125
],
[
1.8824147864803722,
2.288443343158751,
0.704587614663699
],
[
0,
0,
0
],
[
0.4938506375759057,
0.600372039250909,
1.912844084229957
],
[
2.4250608676898047,
2.9481357877536962,
... | [
[
3.1884859792724627,
0,
-0.8231908950598058
],
[
-0.2695744740067526,
3.5485078270046055,
-1.0441495838363715
],
[
0,
0,
6.586616880000001
]
] | [
92,
92,
24,
7,
7,
7
] | [
1,
1,
1
] | -1.355556 | 0 | 0 | 71 | 71 | [
"U",
"Cr",
"N"
] |
mp-5723 | mp-5723 | ZrAlNi | # generated using pymatgen
data_ZrAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90744762
_cell_length_b 6.90744762
_cell_length_c 3.50853000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999632
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90744762
_cell_length_b 6.90744762
_cell_length_c 3.50853000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.754265,
1.3631976101654286e-16,
2.8115729420067
],
[
1.7542650000000009,
2.4348936826617673,
5.501660992608016
],
[
1.7542650000000013,
3.547131653394756,
2.047937111171069
],
[
6.441947151540639e-32,
9.448666451992588e-18,
5.1843157367148
],
[
... | [
[
3.50853,
0,
2.1483550171062316e-16
],
[
2.290259495781397e-15,
5.982025336056523,
-3.453724194214214
],
[
0,
0,
6.90744762
]
] | [
40,
40,
40,
13,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.644718 | 0 | 0 | 189 | 189 | [
"Zr",
"Al",
"Ni"
] |
mp-1184627 | mp-1184627 | Ho2CdHg | # generated using pymatgen
data_Ho2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26457828
_cell_length_b 5.26457828
_cell_length_c 5.26457828
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44523800
_cell_length_b 7.44523800
_cell_length_c 7.44523800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5592585306917846,
3.2238826242347765,
7.896867420000001
],
[
1.5197528435639278,
1.0746275414115913,
2.6322891399999997
],
[
3.0395056871278565,
2.149255082823184,
5.26457828
],
[
0,
0,
0
]
] | [
[
4.559258530691785,
0,
2.6322891400000006
],
[
1.5197528435639276,
4.298510165646369,
2.6322891400000006
],
[
0,
0,
5.26457828
]
] | [
67,
67,
48,
80
] | [
1,
1,
1
] | -0.391289 | 0 | 0.010835 | 225 | 225 | [
"Cd",
"Hg",
"Ho"
] |
mp-1147633 | mp-1147633 | LiCu2BiO4 | # generated using pymatgen
data_LiCu2BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92298700
_cell_length_b 6.92298700
_cell_length_c 4.28508500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCu2BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92298700
_cell_length_b 6.92298700
_cell_length_c 4.28508500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1425425,
0,
1.311928907331084e-16
],
[
2.1425425,
3.4614935,
3.4614935000000004
],
[
4.285085,
1.73074675,
1.7307467500000004
],
[
4.285085,
1.73074675,
5.19224025
],
[
4.285085,
5.19224025,
5.19224025
],
[
4.285085,
5.19224... | [
[
4.285085,
0,
2.623857814662168e-16
],
[
-4.2391069350443686e-16,
6.922987,
4.2391069350443686e-16
],
[
0,
0,
6.922987
]
] | [
3,
3,
29,
29,
29,
29,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.387596 | 0 | 0.007128 | 129 | 129 | [
"Bi",
"Cu",
"Li",
"O"
] |
mp-756343 | mp-756343 | Li3Cu4NiO8 | # generated using pymatgen
data_Li3Cu4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17974229
_cell_length_b 6.17974229
_cell_length_c 5.59176842
_cell_angle_alpha 64.72407506
_cell_angle_beta 64.72407506
_cell_angle_gamma 53.91705497
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Cu4NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01644000
_cell_length_b 5.60311600
_cell_length_c 5.59176842
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.62219937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.5997082296848214,
2.4240442326864593,
1.8197975958692272
],
[
2.528211961979047,
0,
-1.1937808806616832
],
[
6.950115376803756e-17,
0,
3.089871145
],
[
1.928503732294225,
2.4240442326864593,
-2.463854429792456
],
[
0,
0,
0
],
[
... | [
[
5.056423923958094,
0,
-2.3875617613233664
],
[
-1.199416459369643,
4.848088465372919,
-2.5401470982615457
],
[
0,
0,
6.17974229
]
] | [
3,
3,
3,
29,
29,
29,
29,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.310991 | 0 | 0.047055 | 12 | 12 | [
"Cu",
"Li",
"Ni",
"O"
] |
mp-1114376 | mp-1114376 | Rb3RhF6 | # generated using pymatgen
data_Rb3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57917039
_cell_length_b 6.57917039
_cell_length_c 6.57917039
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30435199
_cell_length_b 9.30435199
_cell_length_c 9.30435199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8992428978554552,
1.3429675321939842,
3.289585194999999
],
[
5.697728693566371,
4.02890259658195,
9.868755584999999
],
[
3.7984857957109135,
2.6859350643879667,
6.579170389999999
],
[
0,
0,
0
],
[
2.721983525749054,
4.208339174493452,
4... | [
[
5.697728693566372,
0,
3.289585195000001
],
[
1.8992428978554572,
5.3718701287759325,
3.2895851950000004
],
[
0,
0,
6.579170389999999
]
] | [
37,
37,
37,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.596295 | 2.226 | 0 | 225 | 225 | [
"F",
"Rb",
"Rh"
] |
mp-1215853 | mp-1215853 | Yb(TmSe2)2 | # generated using pymatgen
data_Yb(TmSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08588400
_cell_length_b 6.96251800
_cell_length_c 7.18219759
_cell_angle_alpha 71.95462436
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(TmSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96251800
_cell_length_b 4.08588400
_cell_length_c 7.18219759
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.04537564
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.085884,
3.3100210594083075,
2.5127088788034007
],
[
0,
0,
0
],
[
2.042942,
3.3100210594083075,
-1.0783899161965995
],
[
2.042942,
1.6065584414365353,
1.2073421243380063
],
[
4.085884,
4.915374653179218,
0.06747010983305203
],
[
... | [
[
4.085884,
0,
2.501882381143692e-16
],
[
-4.0536066955147146e-16,
6.620042118816615,
-2.1567798323932
],
[
0,
0,
7.18219759
]
] | [
70,
69,
69,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.192069 | 1.1118 | 0.007461 | 10 | 10 | [
"Se",
"Tm",
"Yb"
] |
mp-1207571 | mp-1207571 | Yb3SnH2 | # generated using pymatgen
data_Yb3SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13830711
_cell_length_b 7.13830711
_cell_length_c 5.25918400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.26249160
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76376800
_cell_length_b 11.27022999
_cell_length_c 5.25918400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3147960000000007,
0.762277356878424,
6.158016310976151
],
[
3.9443879999999996,
6.156007286654825,
-0.7783353658356911
],
[
1.3147959999999999,
4.093763490402574,
4.768335110974641
],
[
3.944388,
2.8245211531306764,
0.6113458341658208
],
[
1.31... | [
[
5.259184,
0,
3.220321425863487e-16
],
[
-4.236227572146641e-16,
6.91828464353325,
-1.75862616485954
],
[
0,
0,
7.13830711
]
] | [
70,
70,
70,
70,
70,
70,
50,
50,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.694909 | 0 | 0 | 63 | 63 | [
"H",
"Sn",
"Yb"
] |
mp-1106094 | mp-1106094 | KCO3 | # generated using pymatgen
data_KCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78696600
_cell_length_b 4.00571100
_cell_length_c 15.32873122
_cell_angle_alpha 80.49497619
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00571100
_cell_length_b 5.78696600
_cell_length_c 15.32873122
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.50502381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.6087043432310892,
3.0489614155219997,
5.065020975055903
],
[
3.371490105563772,
0.1554784155219992,
1.9467644899039802
],
[
1.378091955965485,
2.738004584478,
9.73617681714035
],
[
0.6153061936328019,
5.631487584478,
12.854433302292275
],
[
0.9... | [
[
3.9867962991965746,
0,
-0.38881343113824524
],
[
-3.5434946943372806e-16,
5.786966,
3.5434946943372806e-16
],
[
0,
0,
15.190011223334498
]
] | [
19,
19,
19,
19,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.815523 | 0.8758 | 0 | 14 | 14 | [
"C",
"K",
"O"
] |
mp-861950 | mp-861950 | Ca2SbAu | # generated using pymatgen
data_Ca2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32111288
_cell_length_b 5.32111288
_cell_length_c 5.32111288
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52519000
_cell_length_b 7.52519000
_cell_length_c 7.52519000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5360729768281904,
1.0861676183126214,
2.660556439999999
],
[
4.608218930484577,
3.2585028549378645,
7.981669320000001
],
[
0,
0,
0
],
[
3.072145953656385,
2.1723352366252424,
5.321112879999999
]
] | [
[
4.608218930484577,
0,
2.6605564400000006
],
[
1.5360729768281927,
4.344670473250486,
2.6605564400000006
],
[
0,
0,
5.32111288
]
] | [
20,
20,
51,
79
] | [
1,
1,
1
] | -0.96314 | 0.2757 | 0 | 225 | 225 | [
"Au",
"Ca",
"Sb"
] |
mp-985554 | mp-985554 | Ac3Nd | # generated using pymatgen
data_Ac3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88508532
_cell_length_b 7.88508532
_cell_length_c 6.35125600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999428
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88508532
_cell_length_b 7.88508532
_cell_length_c 6.35125600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5878140000000012,
1.1488988678190137,
1.9899509824252541
],
[
1.5878140000000018,
4.530893684769483,
3.9425461502107204
],
[
1.5878140000000005,
1.1488988678190137,
5.895141993264415
],
[
4.763442000000002,
5.679785723903906,
1.9525909958478374
],
... | [
[
6.351256,
0,
3.889022665482711e-16
],
[
2.6144088082715127e-15,
6.82868459172292,
-3.9425433417269096
],
[
0,
0,
7.88508532
]
] | [
89,
89,
89,
89,
89,
89,
60,
60
] | [
1,
1,
1
] | 0.045207 | 0 | 0.045207 | 194 | 194 | [
"Ac",
"Nd"
] |
mp-1205986 | mp-1205986 | Co3N | # generated using pymatgen
data_Co3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54991167
_cell_length_b 4.54991167
_cell_length_c 4.33183000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999525
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Co3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54991167
_cell_length_b 4.54991167
_cell_length_c 4.33183000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.0165817713562254e-15,
2.6552527884406185,
1.5330106186676538
],
[
4.33183,
2.255885690653905e-16,
1.48388999240712
],
[
2.1659150000000005,
1.2850864913556288,
0.7419448896658585
],
[
4.331830000000001,
1.285086491355629,
-0.7419451027412616
],
[
... | [
[
4.33183,
0,
2.65248087197524e-16
],
[
1.5085859629780275e-15,
3.940339279796248,
-2.2749561616664886
],
[
0,
0,
4.54991167
]
] | [
27,
27,
27,
27,
27,
27,
7,
7
] | [
1,
1,
1
] | -0.016924 | 0 | 0.022759 | 182 | 182 | [
"Co",
"N"
] |
mp-1219542 | mp-1219542 | RbTi3FeO8 | # generated using pymatgen
data_RbTi3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39639494
_cell_length_b 7.39639494
_cell_length_c 10.27587441
_cell_angle_alpha 46.45436380
_cell_angle_beta 46.45436380
_cell_angle_gamma 23.55698981
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbTi3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.48131400
_cell_length_b 3.01963200
_cell_length_c 10.27587441
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.72866542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4768566145565336,
7.227741404015054,
7.768821266117884
],
[
3.215114374203368,
3.5203323457906253,
6.818715983596187
],
[
2.244974584499805,
1.3806329439738874,
4.054709282381945
],
[
2.1919977096693413,
5.911680589989872,
4.310870514598971
],
[
... | [
[
2.957056477071792,
0,
0.6115508170249836
],
[
1.476718842333398,
7.240651485613904,
0.3145244553802886
],
[
0,
0,
7.454962986357744
]
] | [
37,
22,
22,
22,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.990405 | 2.3268 | 0.029193 | 8 | 8 | [
"Fe",
"O",
"Rb",
"Ti"
] |
mp-5970 | mp-5970 | Ba(CuS)2 | # generated using pymatgen
data_Ba(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05115200
_cell_length_b 9.28425900
_cell_length_c 10.41640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05115200
_cell_length_b 9.28425900
_cell_length_c 10.41640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.038364,
2.409747991968,
7.039196819340002
],
[
1.0127879999999996,
6.874511008032,
3.377206180660001
],
[
3.0383639999999996,
7.051877491968001,
8.585407680660001
],
[
1.0127879999999998,
2.232381508032,
1.8309953193400001
],
[
1.012788,
0.... | [
[
4.051152,
0,
2.480615164829699e-16
],
[
-5.684969033402504e-16,
9.284259,
5.684969033402504e-16
],
[
0,
0,
10.416403
]
] | [
56,
56,
56,
56,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.126961 | 0.9054 | 0 | 62 | 62 | [
"Ba",
"Cu",
"S"
] |
mp-7507 | mp-7507 | Sr3Li2 | # generated using pymatgen
data_Sr3Li2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71659400
_cell_length_b 9.71659400
_cell_length_c 8.73377600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3Li2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71659400
_cell_length_b 9.71659400
_cell_length_c 8.73377600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.059147093122124e-16,
8.26221421008,
1.4543797899200006
],
[
4.366888,
6.312676789920002,
6.312676789920003
],
[
4.366887999999999,
3.4039172100800004,
3.403917210080001
],
[
-8.905507772350638e-17,
1.4543797899200004,
8.26221421008
],
[
-4.233... | [
[
8.733776,
0,
5.347895411434987e-16
],
[
-5.949697870357189e-16,
9.716594,
5.949697870357189e-16
],
[
0,
0,
9.716594
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
3,
3,
3,
3,
3,
3,
3,
3
] | [
1,
1,
1
] | 0.002217 | 0 | 0.002217 | 136 | 136 | [
"Li",
"Sr"
] |
mp-1112929 | mp-1112929 | Cs2AsAuI6 | # generated using pymatgen
data_Cs2AsAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33986062
_cell_length_b 8.33986062
_cell_length_c 8.33986062
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs2AsAuI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.79434400
_cell_length_b 11.79434400
_cell_length_c 11.79434400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.407510386980479,
1.7023669204109457,
4.169930309999998
],
[
7.222531160941436,
5.107100761232838,
12.50979093
],
[
0,
0,
0
],
[
4.815020773960956,
3.4047338408218923,
8.33986062
],
[
3.6003065931891824,
5.122599109676258,
6.235913942228... | [
[
7.222531160941438,
0,
4.169930310000001
],
[
2.4075103869804773,
6.809467681643783,
4.169930310000002
],
[
0,
0,
8.339860619999998
]
] | [
55,
55,
33,
79,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.917833 | 0.2136 | 0.032432 | 225 | 225 | [
"As",
"Au",
"Cs",
"I"
] |
mp-1078902 | mp-1078902 | ThAlPt | # generated using pymatgen
data_ThAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31100383
_cell_length_b 7.31100383
_cell_length_c 4.18054900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999850
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31100383
_cell_length_b 7.31100383
_cell_length_c 4.18054900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0902745000000014,
3.6760270379574322,
5.188648565928158
],
[
2.090274500000001,
2.655488101688709,
1.533146677645805
],
[
2.0902745000000023,
6.331515139646141,
0.5892082549086821
],
[
4.180549000000001,
1.4765473196563188,
-0.8524850182454081
],
[... | [
[
4.180549,
0,
2.559847975764334e-16
],
[
2.424064068043131e-15,
6.331515139646141,
-3.655502080758677
],
[
0,
0,
7.31100383
]
] | [
90,
90,
90,
13,
13,
13,
78,
78,
78
] | [
1,
1,
1
] | -1.086402 | 0 | 0 | 189 | 189 | [
"Al",
"Pt",
"Th"
] |
mp-20739 | mp-20739 | DyGePt | # generated using pymatgen
data_DyGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37360600
_cell_length_b 7.03361500
_cell_length_c 7.65154000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37360600
_cell_length_b 7.03361500
_cell_length_c 7.65154000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2802045,
3.53401172229,
6.09470411082
],
[
1.0934014999999995,
7.016410777710001,
2.2689341108200005
],
[
3.2802045,
0.017204222289999998,
5.38260588918
],
[
1.0934014999999997,
3.49960327771,
1.5568358891800003
],
[
1.0934014999999995,
5.7... | [
[
4.373606,
0,
2.6780612943158294e-16
],
[
-4.3068470480924054e-16,
7.033615,
4.3068470480924054e-16
],
[
0,
0,
7.65154
]
] | [
66,
66,
66,
66,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.1315 | 0 | 0 | 62 | 62 | [
"Dy",
"Ge",
"Pt"
] |
mp-570073 | mp-570073 | Np(NiGe)2 | # generated using pymatgen
data_Np(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74287208
_cell_length_b 5.74287208
_cell_length_c 5.74287208
_cell_angle_alpha 138.81243975
_cell_angle_beta 138.81243975
_cell_angle_gamma 59.66095998
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Np(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03999600
_cell_length_b 4.03999600
_cell_length_c 9.96389400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5449927329357648,
2.807960334775057,
1.4504077253244438
],
[
2.7028849533090407,
0.9359867782583524,
1.4504077250697054
],
[
1.2126308608140464,
1.3978438380692664,
3.22721582003549
],
[
2.0352468254307583,
2.3461032749641424,
... | [
[
3.781831063495678,
0,
-1.4210283150576635
],
[
-0.5339533772508728,
3.7439471130334097,
-1.421028314548187
],
[
0,
0,
5.74287208
]
] | [
93,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.361618 | 0 | 0 | 139 | 139 | [
"Ge",
"Ni",
"Np"
] |
mp-1024955 | mp-1024955 | PrNiSb | # generated using pymatgen
data_PrNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38328957
_cell_length_b 4.38328957
_cell_length_c 8.34484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999357
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38328957
_cell_length_b 4.38328957
_cell_length_c 8.34484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.1724245
],
[
2.1916449980046737,
1.2653466655950183,
6.258636750000001
],
[
4.299046305607939e-16,
2.530693331190037,
2.0862122500000004
],
[
2.1916449980046737,
1.2653466655950183,
2.086212250000001
],
[
4.29... | [
[
4.3832899960093465,
0,
1.2416849986031105e-15
],
[
-2.1916449980046733,
3.796039996785055,
2.683990770818239e-16
],
[
0,
0,
8.344849
]
] | [
59,
59,
28,
28,
51,
51
] | [
1,
1,
1
] | -0.887928 | 0 | 0 | 194 | 194 | [
"Pr",
"Ni",
"Sb"
] |
mp-862670 | mp-862670 | Sr3Co(CN)3 | # generated using pymatgen
data_Sr3Co(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71567615
_cell_length_b 8.71567615
_cell_length_c 5.43335000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000114
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3Co(CN)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71567615
_cell_length_b 8.71567615
_cell_length_c 5.43335000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.358337500000002,
5.227350136568065,
2.448120230752348
],
[
1.3583375000000026,
7.054455998989657,
-1.393239912759403
],
[
4.0750125,
0.49354087136166147,
5.751078137940034
],
[
4.075012500000001,
2.3206467337832533,
1.909717994428285
],
[
1.358... | [
[
5.43335,
0,
3.3269673430736357e-16
],
[
2.8898024557425635e-15,
7.5479968703513185,
-4.357837924819367
],
[
0,
0,
8.71567615
]
] | [
38,
38,
38,
38,
38,
38,
27,
27,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.719323 | 1.1091 | 0 | 176 | 176 | [
"C",
"Co",
"N",
"Sr"
] |
mp-1094629 | mp-1094629 | MgGa2 | # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25065918
_cell_length_b 5.25065918
_cell_length_c 4.87344900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998967
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25065918
_cell_length_b 5.25065918
_cell_length_c 4.87344900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4367245000000004,
1.5157349032737204,
2.6253293167243617
],
[
2.4367245000000013,
3.031469806547442,
-5.465512763341962e-7
],
[
4.873449,
3.3496897888618228e-16,
3.500439453333334
],
[
5.803095206544834e-16,
1.5157349032737204,
0.8751095900576951
],
... | [
[
4.873449,
0,
2.9841268593289346e-16
],
[
1.7409285619634505e-15,
4.5472047098211625,
-2.6253304098269146
],
[
0,
0,
5.25065918
]
] | [
12,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.078479 | 0 | 0.05116 | 189 | 189 | [
"Ga",
"Mg"
] |
mp-862949 | mp-862949 | NaPmTl2 | # generated using pymatgen
data_NaPmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42424299
_cell_length_b 5.42424299
_cell_length_c 5.42424299
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaPmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67103800
_cell_length_b 7.67103800
_cell_length_c 7.67103800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1316881504264407,
2.2144379277280932,
5.42424299
],
[
0,
0,
0
],
[
4.6975322256396606,
3.321656891592139,
8.136364485000001
],
[
1.5658440752132219,
1.1072189638640455,
2.7121214949999994
]
] | [
[
4.6975322256396606,
0,
2.7121214950000003
],
[
1.5658440752132203,
4.428875855456186,
2.7121214950000003
],
[
0,
0,
5.42424299
]
] | [
11,
61,
81,
81
] | [
1,
1,
1
] | -0.264019 | 0 | 0 | 225 | 225 | [
"Na",
"Pm",
"Tl"
] |
mp-753202 | mp-753202 | Li5CuF8 | # generated using pymatgen
data_Li5CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97526238
_cell_length_b 5.97526238
_cell_length_c 5.97526293
_cell_angle_alpha 58.43094585
_cell_angle_beta 58.43094585
_cell_angle_gamma 58.43094706
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li5CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83299608
_cell_length_b 5.83299608
_cell_length_c 14.80750937
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.869707055778001,
4.102532621244882,
7.429840800676238
],
[
3.4201925284455363,
2.3904858088400847,
2.847058876990497
],
[
0.8747014209881658,
2.3904858088400847,
1.4235294384952486
],
[
0.9706780011130707,
0.6784389964352867,
4.239539883304759
],
[... | [
[
5.090982214914741,
0,
2.847058876990497
],
[
1.7494028419763317,
4.780971617680169,
2.847058876990497
],
[
0,
0,
5.97526293
]
] | [
3,
3,
3,
3,
3,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.767848 | 0.6946 | 0.002055 | 166 | 166 | [
"Cu",
"F",
"Li"
] |
mp-769284 | mp-769284 | Dy2SeO2 | # generated using pymatgen
data_Dy2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84401283
_cell_length_b 3.84401283
_cell_length_c 6.82585700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001424
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84401283
_cell_length_b 3.84401283
_cell_length_c 6.82585700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9220060013120825,
1.109671000698703,
1.4271365298460008
],
[
-2.24930962695895e-16,
2.219342001397406,
5.398720470154001
],
[
0,
0,
3.4129285
],
[
1.9220060013120825,
1.109671000698703,
5.9658399731420015
],
[
-2.24930962695895e-16,
2.21934... | [
[
3.844012002624165,
0,
1.0889199761946458e-15
],
[
-1.9220060013120825,
3.3290130020961093,
2.3537790040704293e-16
],
[
0,
0,
6.825857
]
] | [
66,
66,
34,
8,
8
] | [
1,
1,
1
] | -3.493861 | 2.2862 | 0 | 164 | 164 | [
"Dy",
"O",
"Se"
] |
mp-1103211 | mp-1103211 | CaPt2 | # generated using pymatgen
data_CaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45453263
_cell_length_b 5.45453263
_cell_length_c 8.95608600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000759
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45453263
_cell_length_b 5.45453263
_cell_length_c 8.95608600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7272660021203396,
1.5745880013307627,
5.0590332549060015
],
[
-4.710061962230745e-17,
3.1491760026615254,
3.897052745094001
],
[
-4.710061962230745e-17,
3.1491760026615254,
0.5809902549060009
],
[
2.7272660021203396,
1.5745880013307627,
8.3750957450940... | [
[
5.454532004240679,
0,
1.545143161924568e-15
],
[
-2.72726600212034,
4.723764003992288,
3.339937963087147e-16
],
[
0,
0,
8.956086
]
] | [
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.878558 | 0 | 0.053511 | 194 | 194 | [
"Ca",
"Pt"
] |
mp-20112 | mp-20112 | Ni3Sn | # generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30475784
_cell_length_b 5.30475784
_cell_length_c 4.24163300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30475784
_cell_length_b 5.30475784
_cell_length_c 4.24163300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1812247500000006,
0.7332893000478391,
4.0346688204283625
],
[
1.0604082500000012,
3.8607658447540243,
1.3822844843176085
],
[
1.0604082500000007,
1.4665740060405335,
-0.000002704595870531865
],
[
3.1812247500000015,
3.127481138761331,
2.652381461025841... | [
[
4.241633,
0,
2.597251138303893e-16
],
[
1.758865572853273e-15,
4.594055144801864,
-2.652379083570028
],
[
0,
0,
5.304757839999999
]
] | [
28,
28,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.185204 | 0 | 0 | 194 | 194 | [
"Ni",
"Sn"
] |
mp-1224339 | mp-1224339 | GeSbTe3 | # generated using pymatgen
data_GeSbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16588788
_cell_length_b 10.16588788
_cell_length_c 10.16588814
_cell_angle_alpha 23.88331071
_cell_angle_beta 23.88331071
_cell_angle_gamma 23.88330986
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GeSbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20696010
_cell_length_b 4.20696010
_cell_length_c 29.61438776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4459698865786272,
1.4543009023517957,
8.766495707987865
],
[
3.6630828284220804,
2.1779600362190936,
3.0116200091965752
],
[
0.009974191995039369,
0.005930357727709303,
10.118727163270599
],
[
1.2615224235189275,
0.7500636900427452,
4.20103106799037
... | [
[
4.115916528091504,
0,
0.870485646158538
],
[
1.9659078591276236,
3.6160717851885997,
0.870485646158538
],
[
0,
0,
10.16588814
]
] | [
32,
51,
52,
52,
52
] | [
1,
1,
1
] | -0.328364 | 0 | 0.027203 | 160 | 160 | [
"Ge",
"Sb",
"Te"
] |
mp-1078978 | mp-1078978 | Yb2CdGe2 | # generated using pymatgen
data_Yb2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34160400
_cell_length_b 7.34160400
_cell_length_c 4.38277900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34160400
_cell_length_b 7.34160400
_cell_length_c 4.38277900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1913894999999997,
4.944651051643999,
1.2738490516440002
],
[
2.1913895,
2.3969529483559993,
6.067754948356001
],
[
2.1913895,
1.2738490516439998,
2.3969529483559997
],
[
2.1913894999999997,
6.067754948356001,
4.944651051644
],
[
-2.247717959801... | [
[
4.382779,
0,
2.683678136860119e-16
],
[
-4.495435919603703e-16,
7.341604,
4.495435919603703e-16
],
[
0,
0,
7.341604
]
] | [
70,
70,
70,
70,
48,
48,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.571234 | 0 | 0.011542 | 127 | 127 | [
"Cd",
"Ge",
"Yb"
] |
mp-1102704 | mp-1102704 | NdFeCo3B | # generated using pymatgen
data_NdFeCo3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10887565
_cell_length_b 5.11907210
_cell_length_c 6.82892600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.93412814
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdFeCo3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11397387
_cell_length_b 5.11397387
_cell_length_c 6.82892600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.1087683636113495,
0,
3.1282184120409504e-16
],
[
5.10882967011915,
0,
3.4144630000000005
],
[
-0.00017095814907922973,
2.955382811225452,
3.1301442472524924e-16
],
[
2.554271881333183,
1.480803390233049,
3.132461022938448e-16
],
[
2.55441738949... | [
[
5.10887565,
0,
3.1282841060071767e-16
],
[
-2.5544375410229962,
4.436186201458501,
3.13452763093476e-16
],
[
0,
0,
6.828926
]
] | [
60,
60,
26,
26,
27,
27,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.241862 | 0 | 0.000702 | 191 | 191 | [
"B",
"Co",
"Fe",
"Nd"
] |
mp-1205748 | mp-1205748 | CeNiGe3 | # generated using pymatgen
data_CeNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15286200
_cell_length_b 4.17015600
_cell_length_c 11.10566145
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.77603818
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15286200
_cell_length_b 21.81963799
_cell_length_c 4.17015600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.726917507421236,
2.085078,
3.2218921385060906
],
[
1.3527109724803172,
2.085078,
7.107306654941683
],
[
3.6326113484733007,
0,
7.98050574633102
],
[
0.44701713142825295,
0,
2.3486930471167526
],
[
3.845971838343672,
2.085078,
9.10153860... | [
[
4.079628479901554,
0,
-0.7764626565522267
],
[
-2.5534840986725654e-16,
4.170156,
2.5534840986725654e-16
],
[
0,
0,
11.10566145
]
] | [
58,
58,
28,
28,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.570766 | 0 | 0.010117 | 65 | 65 | [
"Ce",
"Ge",
"Ni"
] |
mp-34284 | mp-34284 | NaNdF4 | # generated using pymatgen
data_NaNdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21723349
_cell_length_b 6.21723349
_cell_length_c 7.43022400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999461
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNdF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21723349
_cell_length_b 6.21723349
_cell_length_c 7.43022400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
5.247900339184
],
[
0,
0,
2.182323660816001
],
[
3.1086169982584497,
1.794760665793515,
3.7151120000000013
],
[
2.5824811179698857e-15,
3.5895213315870302,
1.8857462698560006
],
[
2.5824811179698857e-15,
3.5895213315870302,
5.544477... | [
[
6.217233996516895,
0,
1.7611990521522937e-15
],
[
-3.108616998258444,
5.384281997380545,
3.8069575465401135e-16
],
[
0,
0,
7.430224
]
] | [
11,
11,
11,
60,
60,
60,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.946589 | 7.2092 | 0.022958 | 174 | 174 | [
"F",
"Na",
"Nd"
] |
mp-571249 | mp-571249 | Tb | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57609961
_cell_length_b 3.57609961
_cell_length_c 17.36712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_Tb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57609961
_cell_length_b 3.57609961
_cell_length_c 17.36712200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
-5.832741684001271e-17,
2.0646619981048793,
1.4460213119639995
],
[
0,
0,
13.0253415
],
[
-5.832741684001271e-17,
2.0646619981048793,
7.237539688036001
],
[
1.7880499982384948,
1.0323309990524394,
10.129582311963999
],
[
0,
0,
4.341780499... | [
[
3.5760999964769886,
0,
1.0130266815959591e-15
],
[
-1.7880499982384945,
3.0969929971573187,
2.1897294704092991e-16
],
[
0,
0,
17.367122
]
] | [
65,
65,
65,
65,
65,
65
] | [
1,
1,
1
] | 0.01368 | 0 | 0.01368 | 194 | 194 | [
"Tb"
] |
mp-1187884 | mp-1187884 | Y3In | # generated using pymatgen
data_Y3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90279850
_cell_length_b 6.90279850
_cell_length_c 5.64883800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_Y3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90279850
_cell_length_b 6.90279850
_cell_length_c 5.64883800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
4.236628500000002,
4.955396157337161,
-1.6802063189380827
],
[
4.236628500000001,
2.0451988490641013,
-0.0000032811319316942326
],
[
4.236628500000002,
4.955396157337161,
1.680200241234918
],
[
1.4122095000000003,
1.0226024135313363,
5.131606066619659
... | [
[
5.648838,
0,
3.458915687800968e-16
],
[
2.2887178210657166e-15,
5.977998570868498,
-3.451398752318426
],
[
0,
0,
6.902798500000001
]
] | [
39,
39,
39,
39,
39,
39,
49,
49
] | [
1,
1,
1
] | -0.268387 | 0 | 0.021727 | 194 | 194 | [
"In",
"Y"
] |
mp-754346 | mp-754346 | SrLiLa3MnO8 | # generated using pymatgen
data_SrLiLa3MnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88322996
_cell_length_b 6.88322996
_cell_length_c 5.44325600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.56050713
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrLiLa3MnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42754600
_cell_length_b 12.65137001
_cell_length_c 5.44325600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.1979450095378765,
5.443256,
0.5710386097681486
],
[
2.5186512293140177,
2.721628,
-1.0123651887522733
],
[
4.290038399502141,
2.721628,
3.116660065979043
],
[
1.8286633654352111,
4.284340027387577e-32,
4.262533536066015
],
[
0.6831943275271095,... | [
[
4.9879121524940375,
0,
-2.13985699962213
],
[
2.083987954184631e-15,
5.443256,
3.3330330186698124e-16
],
[
0,
0,
6.88322996
]
] | [
38,
3,
57,
57,
57,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.203248 | 1.5913 | 0.025381 | 38 | 38 | [
"La",
"Li",
"Mn",
"O",
"Sr"
] |
mp-756216 | mp-756216 | EuSeO4 | # generated using pymatgen
data_EuSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39576231
_cell_length_b 5.39576231
_cell_length_c 7.99607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.63187483
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90653000
_cell_length_b 9.03160600
_cell_length_c 7.99607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.998036
],
[
0.5804616601560426,
3.149131809642029,
5.997054
],
[
2.6523620493340836,
1.794141146248726,
1.9990180000000002
],
[
1.0620955196366455,
1.1384407050145968,
1.9990180000000002
],
[
0.617220618847676... | [
[
5.39576231,
0,
3.3039515209507143e-16
],
[
-2.1629386005098743,
4.943272955890755,
3.3039515209507143e-16
],
[
0,
0,
7.996072
]
] | [
63,
63,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.075417 | 0 | 0.029032 | 63 | 63 | [
"Eu",
"O",
"Se"
] |
mp-1187179 | mp-1187179 | Sm2MgIn | # generated using pymatgen
data_Sm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42428966
_cell_length_b 5.42428966
_cell_length_c 5.42428966
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67110400
_cell_length_b 7.67110400
_cell_length_c 7.67110400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.697572643045256,
3.321685471013713,
8.13643449
],
[
1.5658575476817513,
1.107228490337903,
2.7121448299999997
],
[
0,
0,
0
],
[
3.131715095363504,
2.214456980675808,
5.4242896599999995
]
] | [
[
4.697572643045256,
0,
2.7121448299999997
],
[
1.5658575476817511,
4.428913961351618,
2.7121448299999997
],
[
0,
0,
5.42428966
]
] | [
62,
62,
12,
49
] | [
1,
1,
1
] | -0.330125 | 0 | 0 | 225 | 225 | [
"In",
"Mg",
"Sm"
] |
mp-1062310 | mp-1062310 | LuCd2 | # generated using pymatgen
data_LuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91977960
_cell_length_b 4.91977960
_cell_length_c 3.43068100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999463
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91977960
_cell_length_b 4.91977960
_cell_length_c 3.43068100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.6527442944740005,
1.420218115057194,
2.4598896668912253
],
[
1.777936705526001,
2.840436230114388,
-2.6621754979952966e-7
]
] | [
[
3.430681,
0,
2.1006862527728203e-16
],
[
1.6312207862871017e-15,
4.260654345171582,
-2.4598901993263245
],
[
0,
0,
4.9197796
]
] | [
71,
48,
48
] | [
1,
1,
1
] | -0.260485 | 0 | 0.002753 | 164 | 164 | [
"Cd",
"Lu"
] |
mp-1105283 | mp-1105283 | Sr2InOsO6 | # generated using pymatgen
data_Sr2InOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76927300
_cell_length_b 5.79113400
_cell_length_c 9.97593972
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.09586721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2InOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76927300
_cell_length_b 5.79113400
_cell_length_c 9.97593972
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.09586721
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9179523405026284,
0.19316906570399997,
6.139144331714282
],
[
0.03334034543894587,
2.7023979342959996,
2.046106537836217
],
[
2.8512716496247363,
5.597964934295999,
2.0469312560418516
],
[
5.735883644688419,
3.088736065704,
6.139969049919917
],
[
... | [
[
5.769223990127365,
0,
0.023780249533749156
],
[
-3.546046858266704e-16,
5.791134,
1.6404947469245866e-15
],
[
0,
0,
8.162295338222382
]
] | [
38,
38,
38,
38,
49,
49,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.362832 | 0.4722 | 0 | 14 | 14 | [
"In",
"O",
"Os",
"Sr"
] |
mp-558130 | mp-558130 | MnBiS2Cl | # generated using pymatgen
data_MnBiS2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88806400
_cell_length_b 9.50640900
_cell_length_c 12.39987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MnBiS2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88806400
_cell_length_b 9.50640900
_cell_length_c 12.39987900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.916048,
0.053625653169,
3.2196161824710003
],
[
0.9720159999999994,
9.452783346831,
9.180262817529
],
[
0.9720159999999997,
4.699578846831,
9.419555682471001
],
[
2.9160479999999995,
4.806830153169,
2.9803233175290007
],
[
2.916048,
2.86584... | [
[
3.888064,
0,
2.3807525662400273e-16
],
[
-5.820996676617795e-16,
9.506409,
5.820996676617795e-16
],
[
0,
0,
12.399879
]
] | [
25,
25,
25,
25,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.938749 | 0.8788 | 0 | 62 | 62 | [
"Bi",
"Cl",
"Mn",
"S"
] |
mp-1184635 | mp-1184635 | Ho2ZnGa | # generated using pymatgen
data_Ho2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01560315
_cell_length_b 5.01560315
_cell_length_c 5.01560315
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09313400
_cell_length_b 7.09313400
_cell_length_c 7.09313400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.343639743201252,
3.0714171174489984,
7.523404724999998
],
[
1.4478799144004175,
1.0238057058163332,
2.507801574999999
],
[
0,
0,
0
],
[
2.8957598288008346,
2.0476114116326656,
5.015603149999999
]
] | [
[
4.343639743201252,
0,
2.5078015750000002
],
[
1.4478799144004173,
4.095222823265331,
2.507801575
],
[
0,
0,
5.015603149999999
]
] | [
67,
67,
30,
31
] | [
1,
1,
1
] | -0.48696 | 0 | 0.002432 | 225 | 225 | [
"Ga",
"Ho",
"Zn"
] |
mp-1184518 | mp-1184518 | GdDyIr2 | # generated using pymatgen
data_GdDyIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87380137
_cell_length_b 4.87380137
_cell_length_c 4.87380137
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdDyIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89259600
_cell_length_b 6.89259600
_cell_length_c 6.89259600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.406956522035265,
0.9948565592393115,
2.436900685
],
[
4.220835799419401,
2.9845816160444,
7.310702055
],
[
0,
0,
0
],
[
2.813901788508399,
1.9897170979207777,
4.87380137
]
] | [
[
4.2208357994194,
0,
2.4369006850000003
],
[
1.4069452664731334,
3.979442154725867,
2.4369006850000003
],
[
0,
0,
4.87380137
]
] | [
64,
66,
77,
77
] | [
1,
1,
1
] | -0.790052 | 0 | 0 | 225 | 225 | [
"Dy",
"Gd",
"Ir"
] |
mp-12531 | mp-12531 | Sn4As3 | # generated using pymatgen
data_Sn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.44076886
_cell_length_b 12.44076886
_cell_length_c 12.44076874
_cell_angle_alpha 19.24004472
_cell_angle_beta 19.24004472
_cell_angle_gamma 19.24004543
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15803592
_cell_length_b 4.15803592
_cell_length_c 36.62085160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2228404551728134,
1.307939697240571,
11.767187720830092
],
[
3.8676172939985265,
2.2757414643875333,
2.063306954243415
],
[
1.2824189645810158,
0.7545870727547369,
4.8747327700453065
],
[
4.808038784590324,
2.8290940888733673,
8.955761905028202
],
... | [
[
4.0995642954294915,
0,
0.6948629675367539
],
[
1.9908934537418486,
3.583681161628104,
0.6948629675367539
],
[
0,
0,
12.44076874
]
] | [
50,
50,
50,
50,
33,
33,
33
] | [
1,
1,
1
] | -0.090507 | 0 | 0 | 166 | 166 | [
"As",
"Sn"
] |
mp-13352 | mp-13352 | RbUCuS3 | # generated using pymatgen
data_RbUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64617154
_cell_length_b 7.64617154
_cell_length_c 10.30767700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.82490024
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98051600
_cell_length_b 14.76520400
_cell_length_c 10.30767700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-9.626847670189637e-17,
3.8121246650790592,
7.73075775
],
[
1.9902580001950114,
3.5704773363677025,
2.576919250000001
],
[
0,
0,
5.1538385
],
[
0,
0,
0
],
[
-3.848577714425453e-17,
6.890640169274352,
2.576919250000001
],
[
1.99025... | [
[
3.980516000390023,
0,
1.1275884116459917e-15
],
[
-1.9902580001950114,
7.382602001446761,
4.681929751096295e-16
],
[
0,
0,
10.307677
]
] | [
37,
37,
92,
92,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.46436 | 0 | 0 | 63 | 63 | [
"Cu",
"Rb",
"S",
"U"
] |
mp-1518847 | mp-1518847 | Sr2HfNbO6 | # generated using pymatgen
data_Sr2HfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82152827
_cell_length_b 5.82152827
_cell_length_c 5.82152827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2HfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23288423
_cell_length_b 8.23288423
_cell_length_c 8.23288423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.041591370669273,
3.564943446171824,
8.732292404999999
],
[
1.6805304568897574,
1.1883144820572735,
2.910764134999999
],
[
0,
0,
0
],
[
3.3610609137795158,
2.376628964114549,
5.821528269999999
],
[
2.526110598178815,
3.557427024344756,
4... | [
[
5.041591370669273,
0,
2.910764135
],
[
1.680530456889758,
4.7532579282290985,
2.910764135
],
[
0,
0,
5.821528269999999
]
] | [
38,
38,
72,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.442028 | 0 | 0.058864 | 225 | 225 | [
"Hf",
"Nb",
"O",
"Sr"
] |
mp-772261 | mp-772261 | LaAsO4 | # generated using pymatgen
data_LaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23426497
_cell_length_b 6.23426497
_cell_length_c 6.23426497
_cell_angle_alpha 106.42444150
_cell_angle_beta 106.42444150
_cell_angle_gamma 115.75339844
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46681400
_cell_length_b 7.46681400
_cell_length_c 6.63005400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.6489898426046454,
1.2394272205585526,
1.3543899522856626
],
[
1.3181135939399495,
2.4788544411171056,
4.471522437069559
],
[
-1.0127626547247461,
3.7182816616756584,
1.3543899518534568
],
[
1.160929017753516,
4.181391163782921,... | [
[
5.979866091269341,
0,
-1.7627425324982344
],
[
-3.343638903389442,
4.957708882234211,
-1.762742533362646
],
[
0,
0,
6.23426497
]
] | [
57,
57,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.842171 | 3.829 | 0 | 141 | 141 | [
"As",
"La",
"O"
] |
mp-1215366 | mp-1215366 | Zr4FeNi | # generated using pymatgen
data_Zr4FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27706243
_cell_length_b 5.27706243
_cell_length_c 5.27706243
_cell_angle_alpha 105.72931046
_cell_angle_beta 105.72931046
_cell_angle_gamma 117.24615294
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr4FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37152400
_cell_length_b 6.37152400
_cell_length_c 5.49517200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.2732273494339585,
3.8282894395251263,
1.2079571153535962
],
[
0.44374189458475455,
2.413656438664704,
1.207957115489549
],
[
3.4496634655772778,
1.7476408134618493,
2.515570823582335
],
[
2.7131124239439073,
0.33300781260142753,
-0.09965659233926881
... | [
[
5.07945328085319,
0,
-1.430574099278487
],
[
-2.9128080635171996,
4.161297252126554,
-1.430574099678407
],
[
0,
0,
5.277062430000001
]
] | [
40,
40,
40,
40,
26,
28
] | [
1,
1,
1
] | -0.213492 | 0 | 0.019874 | 97 | 97 | [
"Fe",
"Ni",
"Zr"
] |
mp-1182 | mp-1182 | DySi | # generated using pymatgen
data_DySi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83479900
_cell_length_b 5.69707900
_cell_length_c 7.91658200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DySi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83479900
_cell_length_b 5.69707900
_cell_length_c 7.91658200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
0.9586997499999999,
2.195477637151,
5.37904038863
],
[
2.8760992499999998,
3.501601362849,
2.5375416113700004
],
[
2.8760992499999993,
5.044017137150999,
6.495832611370001
],
[
0.95869975,
0.6530618628489999,
1.4207493886300002
],
[
0.95869974999... | [
[
3.834799,
0,
2.348137160361735e-16
],
[
-3.4884547809198017e-16,
5.697079,
3.4884547809198017e-16
],
[
0,
0,
7.916582
]
] | [
66,
66,
66,
66,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.790392 | 0 | 0.002293 | 62 | 62 | [
"Dy",
"Si"
] |
mp-11476 | mp-11476 | HoIr | # generated using pymatgen
data_HoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41342400
_cell_length_b 3.41342400
_cell_length_c 3.41342400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41342400
_cell_length_b 3.41342400
_cell_length_c 3.41342400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
0,
0,
0
],
[
1.706712,
1.706712,
1.7067120000000002
]
] | [
[
3.413424,
0,
2.0901193878663775e-16
],
[
-2.0901193878663775e-16,
3.413424,
2.0901193878663775e-16
],
[
0,
0,
3.413424
]
] | [
67,
77
] | [
1,
1,
1
] | -0.886445 | 0 | 0 | 221 | 221 | [
"Ho",
"Ir"
] |
mp-1002136 | mp-1002136 | LaAu | # generated using pymatgen
data_LaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13987919
_cell_length_b 6.13987919
_cell_length_c 4.86481500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.04980020
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99285200
_cell_length_b 11.61247600
_cell_length_c 4.86481500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.2626437873077134,
3.64861125,
3.3489204642522106
],
[
0.5132365324651231,
1.21620375,
1.4926541017900439
],
[
2.2127187297113595,
3.64861125,
0.295406451393346
],
[
1.5631615900614777,
1.21620375,
4.546168114648909
]
] | [
[
3.775880319772836,
0,
-1.2983046239577454
],
[
7.823219187986645e-16,
4.864815,
2.9788400590970157e-16
],
[
0,
0,
6.13987919
]
] | [
57,
57,
79,
79
] | [
1,
1,
1
] | -0.820963 | 0 | 0 | 63 | 63 | [
"La",
"Au"
] |
mp-863671 | mp-863671 | Pm2CuRu | # generated using pymatgen
data_Pm2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93847760
_cell_length_b 4.93847760
_cell_length_c 4.93847760
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98406200
_cell_length_b 6.98406200
_cell_length_c 6.98406200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.276847057620405,
3.0241875565411216,
7.407716399999999
],
[
1.42561568587347,
1.0080625188470402,
2.469238800000001
],
[
2.851231371746938,
2.0161250376940805,
4.938477600000001
],
[
0,
0,
0
]
] | [
[
4.276847057620405,
0,
2.4692387999999994
],
[
1.4256156858734677,
4.032250075388163,
2.4692387999999994
],
[
0,
0,
4.9384776
]
] | [
61,
61,
29,
44
] | [
1,
1,
1
] | -0.203145 | 0 | 0 | 225 | 225 | [
"Pm",
"Cu",
"Ru"
] |
mp-1224951 | mp-1224951 | FeNiAs4 | # generated using pymatgen
data_FeNiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10901300
_cell_length_b 5.16547500
_cell_length_c 5.93316951
_cell_angle_alpha 89.86481351
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeNiAs4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16547500
_cell_length_b 3.10901300
_cell_length_c 5.93316951
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13518649
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5545064999999998,
2.58273031095188,
2.972678587673706
],
[
0,
0,
0
],
[
1.5545065,
1.637864253993244,
5.111884358494617
],
[
1.5545064999999998,
3.527596367910516,
0.8334728168527942
],
[
-2.5668936106731476e-16,
4.192055395009106,
3.76... | [
[
3.109013,
0,
1.903721409478755e-16
],
[
-3.162932408368068e-16,
5.16546062190376,
0.01218766534741124
],
[
0,
0,
5.93316951
]
] | [
26,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.258567 | 0 | 0.002489 | 10 | 10 | [
"As",
"Fe",
"Ni"
] |
mp-568095 | mp-568095 | Yb(PRu)2 | # generated using pymatgen
data_Yb(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60071338
_cell_length_b 5.60071338
_cell_length_c 5.60071338
_cell_angle_alpha 137.40540278
_cell_angle_beta 137.40540278
_cell_angle_gamma 61.81488315
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06844000
_cell_length_b 4.06844000
_cell_length_c 9.61080399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1890666123590143,
1.385861430488579,
3.050223075321438
],
[
2.025487044860118,
2.360712464928246,
-0.40488392958769304
],
[
0.5156154774623923,
2.8099304215626186,
1.3226695727585174
],
[
2.69893817975674,
0.9366434738542062,
... | [
[
3.7905995309039144,
0,
-1.4776871169164192
],
[
-0.5760458736847817,
3.746573895416825,
-1.4776871173498374
],
[
0,
0,
5.60071338
]
] | [
70,
15,
15,
44,
44
] | [
1,
1,
1
] | -1.014559 | 0 | 0 | 139 | 139 | [
"Yb",
"P",
"Ru"
] |
mp-1114506 | mp-1114506 | RbTlCl3 | # generated using pymatgen
data_RbTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96497382
_cell_length_b 7.96497382
_cell_length_c 7.96497382
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26417400
_cell_length_b 11.26417400
_cell_length_c 11.26417400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.299289889532658,
1.6258434728022126,
3.9824869099999978
],
[
6.897869668597982,
4.8775304184066375,
11.94746073
],
[
4.598579779065321,
3.2516869456044253,
7.964973819999998
],
[
0,
0,
0
],
[
3.3755506981846652,
4.981311258962548,
5.846... | [
[
6.897869668597984,
0,
3.9824869099999995
],
[
2.29928988953266,
6.503373891208851,
3.982486909999999
],
[
0,
0,
7.96497382
]
] | [
37,
37,
81,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.632282 | 1.1694 | 0.030693 | 225 | 225 | [
"Cl",
"Rb",
"Tl"
] |
mp-1222611 | mp-1222611 | Li2TlAg | # generated using pymatgen
data_Li2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75648246
_cell_length_b 4.75648246
_cell_length_c 4.75648246
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72668200
_cell_length_b 6.72668200
_cell_length_c 6.72668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1192346430150995,
2.912738749374524,
7.1347236899999995
],
[
0,
0,
0
],
[
2.7461564286767333,
1.9418258329163487,
4.756482459999999
],
[
1.373078214338366,
0.9709129164581739,
2.3782412299999995
]
] | [
[
4.1192346430150995,
0,
2.37824123
],
[
1.3730782143383657,
3.883651665832699,
2.37824123
],
[
0,
0,
4.756482459999999
]
] | [
3,
3,
81,
47
] | [
1,
1,
1
] | -0.213573 | 0 | 0.012103 | 216 | 216 | [
"Ag",
"Li",
"Tl"
] |
mp-30952 | mp-30952 | GaCl3 | # generated using pymatgen
data_GaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28575491
_cell_length_b 7.28575491
_cell_length_c 7.44598719
_cell_angle_alpha 59.41364946
_cell_angle_beta 59.41364946
_cell_angle_gamma 61.82675054
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50155399
_cell_length_b 7.48599000
_cell_length_c 7.44598719
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.37640521
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05213037529729797,
3.93597728785985,
-1.1096190853276129
],
[
2.23532571494966,
2.0708464909056152,
4.574036415191329
],
[
1.6498345674588897,
4.332439670905928,
4.534081800446625
],
[
0.637621522788069,
1.674384107859537,
-1.0696644705829084
],
[
... | [
[
6.3958740181926,
0,
-3.489272152182736
],
[
-4.108417927945642,
6.006823778765465,
-0.348130476663165
],
[
0,
0,
7.3018199587096175
]
] | [
31,
31,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.567877 | 4.2785 | 0 | 12 | 12 | [
"Ga",
"Cl"
] |
mp-557625 | mp-557625 | Yb3GeO | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58064500
_cell_length_b 6.59302600
_cell_length_c 9.32698800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58064500
_cell_length_b 6.59302600
_cell_length_c 9.32698800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.08549613342,
1.49767178616,
4.468783798512001
],
[
1.7951736334199997,
1.7988412138400003,
4.468783798512
],
[
3.3122952736549998,
0.270010786804,
6.995241
],
[
3.2683497263449994,
6.323015213195999,
2.3317470000000005
],
[
6.558672226345,
... | [
[
6.580645,
0,
4.029482917787517e-16
],
[
-4.037064093797639e-16,
6.593026,
4.037064093797639e-16
],
[
0,
0,
9.326988
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
32,
32,
32,
32,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.880659 | 0.0173 | 0.004023 | 62 | 62 | [
"Ge",
"O",
"Yb"
] |
mp-6533 | mp-6533 | NaLu(Pd3O4)2 | # generated using pymatgen
data_NaLu(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81683600
_cell_length_b 5.81683600
_cell_length_c 5.81683600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaLu(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81683600
_cell_length_b 5.81683600
_cell_length_c 5.81683600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.908418,
2.908418,
2.9084180000000006
],
[
0,
0,
0
],
[
4.37059606532,
2.908418,
4.457110638021351e-16
],
[
2.908418,
0,
4.37059606532
],
[
-2.6762182408800773e-16,
4.37059606532,
2.9084180000000006
],
[
2.908418,
0,
1.44... | [
[
5.816836,
0,
3.561784794282547e-16
],
[
-3.561784794282547e-16,
5.816836,
3.561784794282547e-16
],
[
0,
0,
5.816836
]
] | [
11,
71,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.447417 | 0.0307 | 0 | 200 | 200 | [
"Lu",
"Na",
"O",
"Pd"
] |
mp-1185035 | mp-1185035 | LaErIn2 | # generated using pymatgen
data_LaErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45343094
_cell_length_b 5.45343094
_cell_length_c 5.45343094
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71231600
_cell_length_b 7.71231600
_cell_length_c 7.71231600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.1485398212160334,
2.2263538584177374,
5.4534309400000005
],
[
4.72280973182405,
3.339530787626606,
8.18014641
],
[
1.574269910608017,
1.1131769292088691,
2.7267154700000007
]
] | [
[
4.72280973182405,
0,
2.7267154700000003
],
[
1.574269910608017,
4.452707716835475,
2.7267154700000003
],
[
0,
0,
5.45343094
]
] | [
57,
68,
49,
49
] | [
1,
1,
1
] | -0.468595 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"La"
] |
mp-7648 | mp-7648 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22988766
_cell_length_b 5.22988766
_cell_length_c 8.33443500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.78019904
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08853800
_cell_length_b 9.13858199
_cell_length_c 8.33443500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
2.1343236554994283,
1.527308361762261,
3.6461152860600006
],
[
-0.4099453422647543,
3.041982633921457,
4.68831971394
],
[
0.4099453422647532,
3.041982633921457,
7.81333278606
],
[
2.9542143400289356,
1.5273083617622616,
0.5211022139400013
],
[
3.... | [
[
5.088537995528364,
0,
1.4414654972912814e-15
],
[
-2.5442689977641835,
4.569290995683719,
3.2023825913596205e-16
],
[
0,
0,
8.334435
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.259727 | 5.4245 | 0.007453 | 20 | 20 | [
"O",
"Si"
] |
mp-1183606 | mp-1183606 | CaEuGa2 | # generated using pymatgen
data_CaEuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25963207
_cell_length_b 5.25963207
_cell_length_c 5.25963207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000889
_cell_angle_gamma 59.99999111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaEuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43824301
_cell_length_b 7.43824301
_cell_length_c 7.43824301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.036650467501462,
2.1472359933990277,
5.25963100987661
],
[
0,
0,
0
],
[
4.554975701252192,
3.2208539900985422,
7.8894465148149155
],
[
1.5183252337507325,
1.073617996699514,
2.629815504938306
]
] | [
[
4.554975191200145,
0,
2.6298156816255553
],
[
1.518325743802777,
4.294471986798056,
2.6298149748765547
],
[
0,
0,
5.259631363251111
]
] | [
20,
63,
31,
31
] | [
1,
1,
1
] | -0.456943 | 0 | 0.008544 | 225 | 225 | [
"Ca",
"Eu",
"Ga"
] |
mp-1218069 | mp-1218069 | SrPr(FeO3)2 | # generated using pymatgen
data_SrPr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54919500
_cell_length_b 5.58412700
_cell_length_c 7.84474400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SrPr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54919500
_cell_length_b 5.58412700
_cell_length_c 7.84474400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.233242250115,
2.7856752587119997,
3.9223720000000006
],
[
1.3159527498849994,
5.577738758711999,
4.221168620156302e-16
],
[
1.5414886822699998,
0.06354736525999999,
3.922372
],
[
4.00770631773,
2.8556108652599996,
4.2025697098408663e-16
],
[
1.... | [
[
5.549195,
0,
3.3979019472972482e-16
],
[
-3.419291628291156e-16,
5.584127,
3.419291628291156e-16
],
[
0,
0,
7.844744
]
] | [
38,
38,
59,
59,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.497329 | 0 | 0 | 31 | 31 | [
"Fe",
"O",
"Pr",
"Sr"
] |
mp-4106 | mp-4106 | YbSnPd | # generated using pymatgen
data_YbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79174379
_cell_length_b 7.79174379
_cell_length_c 3.76748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999821
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79174379
_cell_length_b 7.79174379
_cell_length_c 3.76748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.767486,
2.962389106029628e-16,
4.66643639711205
],
[
1.5472212971202202e-15,
4.04125253793635,
5.458525465189615
],
[
3.767486000000001,
2.706595645695755,
1.5626536118861556
],
[
1.8837430000000006,
1.8175531518058574,
6.742378950683172
],
[
1... | [
[
3.767486,
0,
2.3069198353662323e-16
],
[
2.5834600340964947e-15,
6.747848183632105,
-3.89587210581218
],
[
0,
0,
7.79174379
]
] | [
70,
70,
70,
50,
50,
50,
46,
46,
46
] | [
1,
1,
1
] | -0.859526 | 0 | 0.013211 | 189 | 189 | [
"Yb",
"Sn",
"Pd"
] |
mp-24119 | mp-24119 | Ca2HN | # generated using pymatgen
data_Ca2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15555152
_cell_length_b 7.15555152
_cell_length_c 7.15555152
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11947801
_cell_length_b 10.11947801
_cell_length_c 10.11947801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9336233561615632,
0.6601714062159825,
1.617083088004798
],
[
4.131259596272238,
0.5198933809649033,
7.155551520000001
],
[
1.867246712323126,
3.7216911068331604,
7.155551520000001
],
[
5.263266038246793,
3.7216911068331604,
5.1948588480048015
],
[
... | [
[
6.1968893944083545,
0,
3.5777757600000015
],
[
2.065629798136118,
5.842483350732192,
3.5777757600000006
],
[
0,
0,
7.1555515199999995
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.922354 | 1.6785 | 0 | 227 | 227 | [
"Ca",
"H",
"N"
] |
mp-864877 | mp-864877 | Hf2CoRe | # generated using pymatgen
data_Hf2CoRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56109047
_cell_length_b 4.56109047
_cell_length_c 4.56109047
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2CoRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45035600
_cell_length_b 6.45035600
_cell_length_c 6.45035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9500202159791047,
2.7930860805427766,
6.841635704999999
],
[
1.316673405326368,
0.9310286935142584,
2.2805452349999995
],
[
2.6333468106527365,
1.8620573870285182,
4.56109047
],
[
0,
0,
0
]
] | [
[
3.950020215979105,
0,
2.2805452349999995
],
[
1.3166734053263676,
3.7241147740570355,
2.2805452349999995
],
[
0,
0,
4.56109047
]
] | [
72,
72,
27,
75
] | [
1,
1,
1
] | -0.410692 | 0 | 0 | 225 | 225 | [
"Hf",
"Co",
"Re"
] |
mp-20463 | mp-20463 | CaPbF6 | # generated using pymatgen
data_CaPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16880239
_cell_length_b 6.16880239
_cell_length_c 6.16880239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72400400
_cell_length_b 8.72400400
_cell_length_c 8.72400400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5615597204441074,
2.518403029926891,
6.1688023900000015
],
[
0,
0,
0
],
[
4.486421987089312,
1.2104502691101209,
4.566893954167191
],
[
1.711835187153696,
1.2104502691101209,
6.16880239
],
[
2.6366974537989,
3.826355790743661,
7.7707108... | [
[
5.34233958066616,
0,
3.084401195000001
],
[
1.7807798602220517,
5.036806059853783,
3.0844011950000016
],
[
0,
0,
6.168802389999999
]
] | [
20,
82,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.032386 | 3.4631 | 0 | 225 | 225 | [
"Ca",
"Pb",
"F"
] |
mp-22984 | mp-22984 | NaBiO2 | # generated using pymatgen
data_NaBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20408104
_cell_length_b 5.20408104
_cell_length_c 5.96858463
_cell_angle_alpha 64.58843912
_cell_angle_beta 64.58843912
_cell_angle_gamma 89.43017585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39618799
_cell_length_b 7.32299399
_cell_length_c 5.96858463
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.14744886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1261182643374228,
2.877623807037767,
6.709600174505231
],
[
2.5708250148496403,
1.7145611284314726,
3.7253078595052305
],
[
-0.34379541605402814,
4.060979350873899,
3.7253078595052305
],
[
4.0407386952410915,
0.5312055845953397,
6.709600174505231
],
... | [
[
4.7005795689026035,
0,
2.233161702005231
],
[
-1.0036362897155406,
4.5921849354692394,
2.233161702005231
],
[
0,
0,
5.96858463
]
] | [
11,
11,
83,
83,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.720262 | 1.1851 | 0 | 15 | 15 | [
"Bi",
"Na",
"O"
] |
mp-1209365 | mp-1209365 | PrNiAs | # generated using pymatgen
data_PrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14700056
_cell_length_b 4.14700056
_cell_length_c 16.32255600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000899
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14700056
_cell_length_b 4.14700056
_cell_length_c 16.32255600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
12.241916999999999
],
[
0,
0,
4.080639
],
[
0,
0,
0
],
[
0,
0,
8.161278
],
[
2.0734999982448916,
1.1971359990465555,
14.267464586820001
],
[
-7.945496099910292e-17,
2.3942719980931115,
2.0550914131800013
],
[
... | [
[
4.146999996489783,
0,
1.1747494894329452e-15
],
[
-2.0734999982448916,
3.5914079971396666,
2.539305480933141e-16
],
[
0,
0,
16.322556
]
] | [
59,
59,
59,
59,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.014325 | 0 | 0 | 194 | 194 | [
"As",
"Ni",
"Pr"
] |
mvc-12752 | mvc-12752 | MoO3 | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29272300
_cell_length_b 5.38929800
_cell_length_c 7.54842900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29272300
_cell_length_b 5.38929800
_cell_length_c 7.54842900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
2.6463615,
0,
1.620429070180894e-16
],
[
-1.649996636337808e-16,
2.694649,
1.649996636337808e-16
],
[
-1.649996636337808e-16,
2.694649,
3.7742145
],
[
2.6463615,
0,
3.7742145
],
[
3.786265837956,
1.5313097444219999,
3.5000631071490003
]... | [
[
5.292723,
0,
3.240858140361788e-16
],
[
-3.299993272675616e-16,
5.389298,
3.299993272675616e-16
],
[
0,
0,
7.548429
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.858462 | 0.5587 | 0.066111 | 62 | 62 | [
"Mo",
"O"
] |
mp-1113679 | mp-1113679 | Rb2AgSbF6 | # generated using pymatgen
data_Rb2AgSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58298877
_cell_length_b 6.58298877
_cell_length_c 6.58298877
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2AgSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30975200
_cell_length_b 9.30975200
_cell_length_c 9.30975200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9003451692158915,
1.3437469557476531,
3.291494385
],
[
5.701035507647676,
4.031240867242962,
9.874483155000002
],
[
0,
0,
0
],
[
3.800690338431784,
2.687493911495308,
6.58298877
],
[
5.595459931426717,
3.9565876613694457,
6.582988770000... | [
[
5.701035507647676,
0,
3.2914943850000014
],
[
1.900345169215892,
5.374987822990617,
3.291494385000001
],
[
0,
0,
6.58298877
]
] | [
37,
37,
47,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.515655 | 2.3859 | 0.078028 | 225 | 225 | [
"Ag",
"F",
"Rb",
"Sb"
] |
mp-21280 | mp-21280 | BaPbO3 | # generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36222100
_cell_length_b 4.36222100
_cell_length_c 4.36222100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36222100
_cell_length_b 4.36222100
_cell_length_c 4.36222100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1811105,
2.1811105,
2.1811105000000004
],
[
0,
0,
0
],
[
-1.3355449962058416e-16,
2.1811105,
1.3355449962058416e-16
],
[
0,
0,
2.1811105
],
[
2.1811105,
0,
1.3355449962058416e-16
]
] | [
[
4.362221,
0,
2.671089992411683e-16
],
[
-2.671089992411683e-16,
4.362221,
2.671089992411683e-16
],
[
0,
0,
4.362221
]
] | [
56,
82,
8,
8,
8
] | [
1,
1,
1
] | -2.081832 | 0 | 0.027019 | 221 | 221 | [
"Ba",
"O",
"Pb"
] |
mp-1077107 | mp-1077107 | HgO | # generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74730583
_cell_length_b 3.74730583
_cell_length_c 8.89903500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg... | # generated using pymatgen
data_HgO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74730583
_cell_length_b 3.74730583
_cell_length_c 8.89903500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg... | [
[
0.8793915399891437,
1.379154319045092e-16,
2.491113488035527e-16
],
[
1.4339572279837722,
2.483686628088696,
2.9663450000000013
],
[
3.307610225962114,
0.7615753685332656,
5.932690000000002
],
[
0.2063828777273149,
3.2452619966219616,
4.449517500000001
... | [
[
3.7473059959566855,
0,
1.0615253940741052e-15
],
[
-1.873652997978342,
3.2452619966219616,
2.294563045067858e-16
],
[
0,
0,
8.899035
]
] | [
80,
80,
80,
8,
8,
8
] | [
1,
1,
1
] | -0.636121 | 1.2835 | 0.001932 | 154 | 154 | [
"Hg",
"O"
] |
mp-1222601 | mp-1222601 | Li3Al2CoO6 | # generated using pymatgen
data_Li3Al2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57264935
_cell_length_b 7.57264935
_cell_length_c 5.08944880
_cell_angle_alpha 71.38264990
_cell_angle_beta 71.38264990
_cell_angle_gamma 21.81527979
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Al2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.87167601
_cell_length_b 2.86589000
_cell_length_c 5.08944880
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.97285014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.4717003880777949,
0.0004957341588702571,
2.447747589742775
],
[
2.0293035022503494,
4.812457264581524,
2.957812108239558
],
[
1.0939472052453785,
4.812952998740394,
-1.8959386611302698
],
[
1.722104736010919,
2.4074342770169466,
1.3636963121963597
],... | [
[
2.8141133701655314,
0,
-0.5423019817747987
],
[
-0.31310947983738724,
4.8129529987403945,
-1.6247876702428705
],
[
0,
0,
7.572649350000001
]
] | [
3,
3,
3,
13,
13,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.615849 | 2.5686 | 0.023381 | 12 | 12 | [
"Al",
"Co",
"Li",
"O"
] |
mp-981544 | mp-981544 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30888387
_cell_length_b 9.30888387
_cell_length_c 9.30888381
_cell_angle_alpha 23.19866411
_cell_angle_beta 23.19866411
_cell_angle_gamma 23.19866774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_... | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74340971
_cell_length_b 3.74340971
_cell_length_c 27.16355132
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
0,
0,
0
],
[
1.207848134894033,
0.7169421484428355,
3.4243576098031507
],
[
4.215344924045856,
2.502101347814043,
7.389874552341578
]
] | [
[
3.666959995068133,
0,
0.7526741760723629
],
[
1.756233063871756,
3.2190434962568784,
0.7526741760723629
],
[
0,
0,
9.30888381
]
] | [
59,
59,
59
] | [
1,
1,
1
] | 0.003871 | 0 | 0.003871 | 166 | 166 | [
"Pr"
] |
mp-1184335 | mp-1184335 | Eu3Mg | # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96963800
_cell_length_b 6.04481000
_cell_length_c 6.20944100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_Eu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96963800
_cell_length_b 6.04481000
_cell_length_c 6.20944100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
6.135765982535
],
[
1.984819,
0,
2.95606648246
],
[
1.9848189999999999,
3.022405,
5.278906590622
],
[
-1.850689304488478e-16,
3.022405,
2.187766138089
]
] | [
[
3.969638,
0,
2.4307022352368506e-16
],
[
-3.701378608976956e-16,
6.04481,
3.701378608976956e-16
],
[
0,
0,
6.209441
]
] | [
63,
63,
63,
12
] | [
1,
1,
1
] | 0.035039 | 0 | 0.073709 | 25 | 25 | [
"Eu",
"Mg"
] |
mp-2767 | mp-2767 | TiGa | # generated using pymatgen
data_TiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81570500
_cell_length_b 2.81570500
_cell_length_c 3.97389000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81570500
_cell_length_b 2.81570500
_cell_length_c 3.97389000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.4078525,
1.4078525,
1.9869450000000002
],
[
0,
0,
0
]
] | [
[
2.815705,
0,
1.724122057796599e-16
],
[
-1.724122057796599e-16,
2.815705,
1.724122057796599e-16
],
[
0,
0,
3.97389
]
] | [
22,
31
] | [
1,
1,
1
] | -0.471636 | 0 | 0 | 123 | 123 | [
"Ti",
"Ga"
] |
mp-1104923 | mp-1104923 | Eu(Al2Cu)4 | # generated using pymatgen
data_Eu(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77307347
_cell_length_b 6.77307347
_cell_length_c 6.77307347
_cell_angle_alpha 98.24808534
_cell_angle_beta 98.24808534
_cell_angle_gamma 135.48614181
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86491800
_cell_length_b 8.86491800
_cell_length_c 5.13074600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
5.573578589346774,
2.178422068854663,
6.700279533432859
],
[
6.29761705757173,
4.090021565950221,
4.931104320734871
],
[
3.19933946055218,
4.090021565950221,
5.7286174568404045
],
[
3.9233779280655834,
2.1784220688546627,
3.9... | [
[
4.748478258300742,
0,
1.9433241534761097
],
[
2.3742391303170214,
6.268443634804884,
0.9716620772155085
],
[
0,
0,
6.77307347
]
] | [
63,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.29404 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Eu"
] |
mp-1206525 | mp-1206525 | SrAsAu | # generated using pymatgen
data_SrAsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54196022
_cell_length_b 4.54196022
_cell_length_c 8.61467700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54196022
_cell_length_b 4.54196022
_cell_length_c 8.61467700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.3073385
],
[
2.270979998784237,
1.3111509992362689,
6.461007750000001
],
[
2.7600292430916464e-16,
2.622301998472538,
2.1536692500000005
],
[
2.270979998784237,
1.3111509992362689,
2.153669250000001
],
[
2.760... | [
[
4.541959997568474,
0,
1.2866325518892658e-15
],
[
-2.2709799987842367,
3.9334529977088066,
2.7811485226388043e-16
],
[
0,
0,
8.614677
]
] | [
38,
38,
33,
33,
79,
79
] | [
1,
1,
1
] | -0.928797 | 0 | 0 | 194 | 194 | [
"As",
"Au",
"Sr"
] |
mp-1187357 | mp-1187357 | TbLuRh2 | # generated using pymatgen
data_TbLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81370012
_cell_length_b 4.81370012
_cell_length_c 4.81370012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80759999
_cell_length_b 6.80759999
_cell_length_c 6.80759999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7791910600801337,
1.965184844795692,
4.81370012
],
[
4.168786590120201,
2.9477772671935374,
7.22055018
],
[
1.3895955300400669,
0.9825924223978458,
2.4068500600000005
]
] | [
[
4.168786590120201,
0,
2.4068500600000005
],
[
1.3895955300400666,
3.9303696895913833,
2.40685006
],
[
0,
0,
4.813700119999999
]
] | [
65,
71,
45,
45
] | [
1,
1,
1
] | -0.924028 | 0 | 0.016831 | 225 | 225 | [
"Lu",
"Rh",
"Tb"
] |
mp-1095664 | mp-1095664 | FeCoP | # generated using pymatgen
data_FeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703400
_cell_length_b 5.71155900
_cell_length_c 6.52526600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703400
_cell_length_b 5.71155900
_cell_length_c 6.52526600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0.8817585,
0.172706121042,
1.056290484282
],
[
0.8817584999999998,
3.028485621042,
2.2063425157180006
],
[
2.6452754999999994,
5.538852878958,
5.468975515718
],
[
2.6452755,
2.6830733789580004,
4.318923484282001
],
[
0.8817585,
0.794512126254... | [
[
3.527034,
0,
2.159685449291943e-16
],
[
-3.497321223745629e-16,
5.711559,
3.497321223745629e-16
],
[
0,
0,
6.525266
]
] | [
26,
26,
26,
26,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.550496 | 0 | 0 | 62 | 62 | [
"Co",
"Fe",
"P"
] |
mp-9852 | mp-9852 | TmP5 | # generated using pymatgen
data_TmP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36171200
_cell_length_b 4.92079800
_cell_length_c 5.31756489
_cell_angle_alpha 77.65560766
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | # generated using pymatgen
data_TmP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92079800
_cell_length_b 9.36171200
_cell_length_c 5.31756489
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.34439234
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
-0.38167315534051915,
1.801085226519751,
7.0212840000000005
],
[
4.1656431562734895,
3.3935387694878494,
2.3404280000000006
],
[
0.3227552311251864,
4.627906101915158,
7.0212840000000005
],
[
3.4612147698077838,
0.5667178940924411,
2.3404280000000006
]... | [
[
4.920798,
0,
3.0131197599753483e-16
],
[
-1.136827999067029,
5.1946239960076,
3.2560694108984234e-16
],
[
0,
0,
9.361712
]
] | [
69,
69,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.518243 | 0.1828 | 0.016115 | 11 | 11 | [
"P",
"Tm"
] |
mp-1213648 | mp-1213648 | CsTmMnSe3 | # generated using pymatgen
data_CsTmMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37756380
_cell_length_b 8.37756380
_cell_length_c 10.95167900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.84739332
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsTmMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21674800
_cell_length_b 16.21583600
_cell_length_c 10.95167900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.108373999975729,
3.941129213249074,
8.21375925
],
[
-1.4966298385747658e-16,
4.166788787032923,
2.7379197500000005
],
[
0,
0,
0
],
[
0,
0,
5.4758395
],
[
-5.205900653488089e-16,
7.511337393821247,
8.21375925
],
[
2.1083739999757... | [
[
4.216747999951459,
0,
1.1945074907652156e-15
],
[
-2.10837399997573,
8.107918000281996,
5.129778346161369e-16
],
[
0,
0,
10.951679
]
] | [
55,
55,
69,
69,
25,
25,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.559713 | 0.5038 | 0 | 63 | 63 | [
"Cs",
"Mn",
"Se",
"Tm"
] |
mp-759797 | mp-759797 | Mn2OF2 | # generated using pymatgen
data_Mn2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49607574
_cell_length_b 5.83164199
_cell_length_c 5.49607841
_cell_angle_alpha 94.52456975
_cell_angle_beta 115.66267440
_cell_angle_gamma 117.09918740
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30468799
_cell_length_b 5.85236996
_cell_length_c 5.91728261
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.53941846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.30229781805976175,
3.222209459602422,
4.172999981357134
],
[
2.4918990232261047,
1.6751574392527042,
-1.6223898270646187
],
[
0.8969503822445715,
0.3183005666192314,
1.838927338609296
],
[
0.9965305591712493,
3.8900508249887586,
1.1466045021972966
]... | [
[
4.892895559479045,
0,
-2.5032880243588376
],
[
-2.8951452817588654,
4.65161288681872,
-0.4329894785187566
],
[
0,
0,
5.8310209593141265
]
] | [
25,
25,
25,
25,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.520562 | 1.1731 | 0.052113 | 9 | 9 | [
"F",
"Mn",
"O"
] |
mp-1224399 | mp-1224399 | Hf4C3N | # generated using pymatgen
data_Hf4C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83665293
_cell_length_b 10.83665293
_cell_length_c 10.83665296
_cell_angle_alpha 17.37279472
_cell_angle_beta 17.37279472
_cell_angle_gamma 17.37279656
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf4C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27323566
_cell_length_b 3.27323566
_cell_length_c 32.01179791
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.211162679895874,
2.469151883242851,
4.946120806708868
],
[
0.6046107186392932,
0.354504398911974,
6.879220485232311
],
[
1.8122333191495659,
1.0625757428502467,
9.81147355751889
],
[
3.0035400793856013,
1.7610805393045788,
2.0138677344222904
],
[
... | [
[
3.2356908897821954,
0,
0.49434416597058833
],
[
1.5800825087529715,
2.8236562821548254,
0.49434416597058833
],
[
0,
0,
10.83665296
]
] | [
72,
72,
72,
72,
6,
6,
6,
7
] | [
1,
1,
1
] | -1.236407 | 0 | 0 | 166 | 166 | [
"C",
"Hf",
"N"
] |
mp-1095135 | mp-1095135 | DyGa2Ni | # generated using pymatgen
data_DyGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41425737
_cell_length_b 5.41425737
_cell_length_c 6.56450900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.09751831
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13537800
_cell_length_b 10.00776600
_cell_length_c 6.56450900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.949415322486218e-16,
4.245514507269422,
4.923381750000001
],
[
2.067688999859783,
0.7583684918082094,
1.64112725
],
[
-2.8596711764198334e-17,
1.4078224662584966,
3.6309021374990005
],
[
2.067688999859783,
3.596060532819136,
2.933606862501001
],
[... | [
[
4.135377999719567,
0,
1.1714572456944451e-15
],
[
-2.0676889998597843,
5.003882999077632,
3.315276478965233e-16
],
[
0,
0,
6.564509
]
] | [
66,
66,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.64722 | 0 | 0 | 63 | 63 | [
"Dy",
"Ga",
"Ni"
] |
mp-33537 | mp-33537 | Fe2MoO4 | # generated using pymatgen
data_Fe2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18918510
_cell_length_b 6.18918387
_cell_length_c 6.08737100
_cell_angle_alpha 60.54269545
_cell_angle_beta 60.54270189
_cell_angle_gamma 61.59586517
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2MoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08737100
_cell_length_b 6.33787185
_cell_length_c 8.71775919
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8588937115785815,
5.087706645737186,
9.087065678896296
],
[
5.323777451375044,
3.8833409436989323,
9.141427292718701
],
[
5.325151393755839,
1.9223673405934538,
6.044402348052221
],
[
2.6749460925697957,
1.9223673405934538,
4.547594650157915
],
[
... | [
[
5.300410602372085,
0,
2.9936153957886096
],
[
1.832778977814035,
5.1263129082492105,
2.9441185712991658
],
[
0,
0,
6.1891851
]
] | [
26,
26,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.634727 | 0 | 0.078217 | 74 | 74 | [
"Fe",
"Mo",
"O"
] |
mp-2082 | mp-2082 | PIr2 | # generated using pymatgen
data_PIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95654104
_cell_length_b 3.95654104
_cell_length_c 3.95654104
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PI... | # generated using pymatgen
data_PIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59539400
_cell_length_b 5.59539400
_cell_length_c 5.59539400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PI... | [
[
0,
0,
0
],
[
3.426465051755702,
2.422876673595172,
5.934811559999999
],
[
1.1421550172519013,
0.807625557865059,
1.9782705200000021
]
] | [
[
3.4264650517557023,
0,
1.9782705200000001
],
[
1.1421550172519,
3.2305022314602287,
1.97827052
],
[
0,
0,
3.956541039999999
]
] | [
15,
77,
77
] | [
1,
1,
1
] | -0.411257 | 0 | 0 | 225 | 225 | [
"P",
"Ir"
] |
mp-1112146 | mp-1112146 | Cs2NaPrBr6 | # generated using pymatgen
data_Cs2NaPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27895044
_cell_length_b 8.27895044
_cell_length_c 8.27895044
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2NaPrBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70820399
_cell_length_b 11.70820399
_cell_length_c 11.70820399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.389927132570785,
1.6899336819825237,
4.139475220000001
],
[
7.169781397712355,
5.06980104594757,
12.41842566
],
[
4.77985426514157,
3.3798673639650474,
8.278950440000001
],
[
0,
0,
0
],
[
3.5765833121433617,
5.081549464904712,
6.1948240... | [
[
7.169781397712355,
0,
4.1394752200000005
],
[
2.389927132570785,
6.759734727930092,
4.1394752200000005
],
[
0,
0,
8.27895044
]
] | [
55,
55,
11,
59,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.15415 | 4.1445 | 0 | 225 | 225 | [
"Br",
"Cs",
"Na",
"Pr"
] |
mp-1221437 | mp-1221437 | Na(Nb3Te4)2 | # generated using pymatgen
data_Na(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74702554
_cell_length_b 10.74702554
_cell_length_c 3.70617300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999717
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Na(Nb3Te4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74702554
_cell_length_b 10.74702554
_cell_length_c 3.70617300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.8530865,
0,
1.134688225384086e-16
],
[
2.776160772072002,
4.554914485073722,
1.540945911534531
],
[
2.7761607720720027,
5.695241617495287,
-2.1993145759117865
],
[
2.776160772072003,
8.364238693777192,
0.6583677449598591
],
[
0.930012227928002,... | [
[
3.706173,
0,
2.269376450768172e-16
],
[
3.563324463337987e-15,
9.3071973981731,
-5.3735132297086965
],
[
0,
0,
10.74702554
]
] | [
11,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.696536 | 0 | 0.025533 | 147 | 147 | [
"Na",
"Nb",
"Te"
] |
mp-13150 | mp-13150 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93786577
_cell_length_b 3.93786577
_cell_length_c 3.93786602
_cell_angle_alpha 37.19449175
_cell_angle_beta 37.19449175
_cell_angle_gamma 37.19450572
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_... | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51167958
_cell_length_b 2.51167958
_cell_length_c 10.98341870
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN... | [
[
3.4346062027481925,
2.1328541813076227,
1.6062460927849107
],
[
1.1436718509124053,
0.7102081418564269,
0.5389723978087715
]
] | [
[
2.3805286016817333,
0,
0.801009249423296
],
[
1.055500116955975,
2.133737548652765,
0.8010092494232958
],
[
0,
0,
3.93786602
]
] | [
5,
7
] | [
1,
1,
1
] | -1.459343 | 4.4847 | 0.002037 | 160 | 160 | [
"B",
"N"
] |
mp-567379 | mp-567379 | Bi | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65863200
_cell_length_b 4.65615400
_cell_length_c 6.45674484
_cell_angle_alpha 89.47327120
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_... | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65615400
_cell_length_b 4.65863200
_cell_length_c 6.45674484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.52672880
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_... | [
[
0.8086606223903466,
1.164658,
4.92453082648607
],
[
1.4082734203839236,
1.164658,
1.7032753126098432
],
[
3.2476838258079703,
3.4939739999999997,
4.71066539967812
],
[
3.8472966238015474,
3.4939739999999992,
1.4894098858018918
]
] | [
[
4.655957246191894,
0,
-0.04280412771203778
],
[
-2.852589383602716e-16,
4.658632,
2.852589383602716e-16
],
[
0,
0,
6.45674484
]
] | [
83,
83,
83,
83
] | [
1,
1,
1
] | 0.062387 | 0 | 0.062387 | 11 | 11 | [
"Bi"
] |
mp-1077210 | mp-1077210 | LuGa2 | # generated using pymatgen
data_LuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71252401
_cell_length_b 5.71252401
_cell_length_c 5.71252401
_cell_angle_alpha 136.62586828
_cell_angle_beta 106.57730609
_cell_angle_gamma 89.30134218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22197800
_cell_length_b 6.82970999
_cell_length_c 8.12783399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.22769338379821,
1.6250443249791677,
5.823421235840348
],
[
3.3190686920174874,
3.603759727246853,
3.079113063264078
],
[
4.45021561389166,
3.7203568288074402,
5.9473215402526405
],
[
1.0965464619240384,
1.5084472234185808,
2.9552127588517862
],
[
... | [
[
3.9231295729967175,
0,
1.5601770935219255
],
[
1.6236325028189802,
5.228804052226021,
1.6298331951586325
],
[
0,
0,
5.712524010423867
]
] | [
71,
71,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.575417 | 0 | 0 | 74 | 74 | [
"Ga",
"Lu"
] |
mp-36921 | mp-36921 | Mn2CuO4 | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02008504
_cell_length_b 6.02008504
_cell_length_c 6.02008521
_cell_angle_alpha 60.30232546
_cell_angle_beta 60.30232546
_cell_angle_gamma 60.30232854
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04757391
_cell_length_b 6.04757391
_cell_length_c 14.71235439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.014689410511938845,
0.01041083286779497,
0.025288492136664002
],
[
3.484962924046467,
0.6282271539772325,
5.9995229001071895
],
[
4.345844695442339,
3.080032568827027,
4.490093773751372
],
[
1.74729371141134,
3.080032568827027,
5.999522900107189
],
... | [
[
5.229356639816384,
0,
2.982491076674011
],
[
1.732449290012542,
4.93404401317284,
2.982491076674011
],
[
0,
0,
6.02008521
]
] | [
25,
25,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.636304 | 0 | 0.07158 | 160 | 160 | [
"Cu",
"Mn",
"O"
] |
mp-628599 | mp-628599 | YbBi2IO4 | # generated using pymatgen
data_YbBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94739400
_cell_length_b 3.94739400
_cell_length_c 9.74092800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94739400
_cell_length_b 3.94739400
_cell_length_c 9.74092800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9736969999999998,
1.973697,
7.316157756672
],
[
1.9736969999999998,
1.973697,
2.4247702433280005
],
[
0,
0,
4.870464
],
[
1.973697,
0,
8.338263590784
],
[
-1.2085408567683668e-16,
1.973697,
1.402664409216000... | [
[
3.947394,
0,
2.4170817135367335e-16
],
[
-2.4170817135367335e-16,
3.947394,
2.4170817135367335e-16
],
[
0,
0,
9.740928
]
] | [
70,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.972247 | 0 | 0.031644 | 123 | 123 | [
"Bi",
"I",
"O",
"Yb"
] |
mp-560616 | mp-560616 | KCO2 | # generated using pymatgen
data_KCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50449600
_cell_length_b 6.21182500
_cell_length_c 11.08983600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50449600
_cell_length_b 6.21182500
_cell_length_c 11.08983600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
1.7522479999999996,
5.6167570123,
9.419873045940001
],
[
1.752248,
0.5950679877,
1.66996295406
],
[
1.7522479999999998,
2.5108445123000003,
7.21488095406
],
[
1.7522479999999998,
3.7009804877,
3.87495504594
],
[
-1.6397859378633307e-16,
2.677... | [
[
3.504496,
0,
2.1458849045123515e-16
],
[
-3.803645801556754e-16,
6.211825,
3.803645801556754e-16
],
[
0,
0,
11.089836
]
] | [
19,
19,
19,
19,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.90661 | 2.9209 | 0.013333 | 55 | 55 | [
"C",
"K",
"O"
] |
mp-16646 | mp-16646 | PrMgRh | # generated using pymatgen
data_PrMgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22015100
_cell_length_b 7.30276500
_cell_length_c 8.75505000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrMgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22015100
_cell_length_b 7.30276500
_cell_length_c 8.75505000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.05503775,
0.279454908255,
2.8101346636500004
],
[
3.1651132499999997,
7.0233100917449995,
5.944915336350001
],
[
1.0550377499999999,
3.9308374082550004,
1.5673903363500004
],
[
3.16511325,
3.371927591745,
7.187659663650001
],
[
1.05503775,
... | [
[
4.220151,
0,
2.584097207034251e-16
],
[
-4.47165389108766e-16,
7.302765,
4.47165389108766e-16
],
[
0,
0,
8.75505
]
] | [
59,
59,
59,
59,
12,
12,
12,
12,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.580438 | 0 | 0 | 62 | 62 | [
"Pr",
"Mg",
"Rh"
] |
mp-980384 | mp-980384 | YbDyPd2 | # generated using pymatgen
data_YbDyPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91998817
_cell_length_b 4.91998817
_cell_length_c 4.91998817
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbDyPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95791400
_cell_length_b 6.95791400
_cell_length_c 6.95791400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.840556494359274,
2.00857675950493,
4.919988170000001
],
[
1.4202782471796367,
1.0042883797524644,
2.459994085
],
[
4.26083474153891,
3.0128651392573946,
7.379982255000001
]
] | [
[
4.260834741538911,
0,
2.4599940850000004
],
[
1.4202782471796362,
4.0171535190098595,
2.4599940850000004
],
[
0,
0,
4.91998817
]
] | [
70,
66,
46,
46
] | [
1,
1,
1
] | -0.887206 | 0 | 0 | 225 | 225 | [
"Dy",
"Pd",
"Yb"
] |
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