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-1217674 | mp-1217674 | Tb2SiGe | # generated using pymatgen
data_Tb2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76170404
_cell_length_b 5.76170404
_cell_length_c 3.91189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.87365720
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32852200
_cell_length_b 10.67955201
_cell_length_c 3.91189900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9559495000000007,
3.456853058075062,
2.7672215355819847
],
[
9.015933003874708e-17,
0.5606495876224141,
1.3832634845853122
],
[
2.703031664666694e-16,
1.6808616340365727,
4.147108233617536
],
[
1.9559495000000005,
2.3247267215240357,
-0.026018762568495... | [
[
3.911899,
0,
2.395347294468866e-16
],
[
6.451057179769964e-16,
4.011545500629042,
-1.6259167943918311
],
[
0,
0,
5.76170404
]
] | [
65,
65,
14,
32
] | [
1,
1,
1
] | -0.824462 | 0 | 0.007632 | 38 | 38 | [
"Ge",
"Si",
"Tb"
] |
mp-569650 | mp-569650 | Ho(GeRh)2 | # generated using pymatgen
data_Ho(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94367602
_cell_length_b 5.94367602
_cell_length_c 5.94367602
_cell_angle_alpha 139.20922164
_cell_angle_beta 139.20922164
_cell_angle_gamma 59.05597475
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14270200
_cell_length_b 4.14270200
_cell_length_c 10.34336400
_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
],
[
1.2670408252034342,
1.45617618588618,
3.4078094797518115
],
[
2.0791738094672874,
2.3895389378463,
-0.3515687437276006
],
[
2.778051741591316,
0.9614287809331199,
1.5281203679140631
],
[
0.568162893079406,
2.8842863427993604,
... | [
[
3.882996165847271,
0,
-1.4437176421839788
],
[
-0.5367815311765487,
3.8457151237324805,
-1.4437176417918107
],
[
0,
0,
5.94367602
]
] | [
67,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.874209 | 0 | 0 | 139 | 139 | [
"Ge",
"Ho",
"Rh"
] |
mp-1209665 | mp-1209665 | Rb3LiPb4 | # generated using pymatgen
data_Rb3LiPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23163106
_cell_length_b 9.23163106
_cell_length_c 10.60139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.85695885
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3LiPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53073400
_cell_length_b 16.85764199
_cell_length_c 10.60139900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.765366998591261,
4.540471009769271,
7.951049250000002
],
[
-9.866461082611568e-16,
3.888349986899038,
2.650349750000001
],
[
-2.752464124073409e-15,
6.5630171808458115,
10.081262560863003
],
[
3.765366998591262,
1.8658038158224965,
0.5201364391370011
... | [
[
7.530733997182525,
0,
2.1332833194438823e-15
],
[
-3.7653669985912646,
8.428820996668309,
5.652743714269144e-16
],
[
0,
0,
10.601399
]
] | [
37,
37,
37,
37,
37,
37,
3,
3,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.234077 | 0.6894 | 0 | 63 | 63 | [
"Li",
"Pb",
"Rb"
] |
mp-23157 | mp-23157 | Bi | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68864169
_cell_length_b 4.68864169
_cell_length_c 3.35892630
_cell_angle_alpha 73.78985539
_cell_angle_beta 73.78985539
_cell_angle_gamma 83.84435068
_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 6.97719599
_cell_length_b 6.26515600
_cell_length_c 3.35892630
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.03604623
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
... | [
[
3.065894683502429,
1.111217572470586,
2.085911419650747
],
[
1.3764092535715875,
3.3887503243403096,
4.043173968964274
]
] | [
[
3.2253897441453314,
0,
0.9376816555706959
],
[
1.2169141929286855,
4.499967896810896,
0.502762043044325
],
[
0,
0,
4.68864169
]
] | [
83,
83
] | [
1,
1,
1
] | 0.0503 | 0 | 0.0503 | 12 | 12 | [
"Bi"
] |
mp-1185507 | mp-1185507 | LuAgHg2 | # generated using pymatgen
data_LuAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96503795
_cell_length_b 4.96503795
_cell_length_c 4.96503795
_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_LuAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02162401
_cell_length_b 7.02162401
_cell_length_c 7.02162401
_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
],
[
2.866565996969209,
2.0269682551757024,
4.965037949999999
],
[
4.2998489954538135,
3.0404523827635543,
7.447556925
],
[
1.433282998484606,
1.013484127587851,
2.4825189750000014
]
] | [
[
4.299848995453812,
0,
2.4825189749999996
],
[
1.433282998484605,
4.053936510351406,
2.4825189749999996
],
[
0,
0,
4.96503795
]
] | [
71,
47,
80,
80
] | [
1,
1,
1
] | -0.287867 | 0 | 0 | 225 | 225 | [
"Ag",
"Hg",
"Lu"
] |
mp-626689 | mp-626689 | Fe(HO)2 | # generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31057005
_cell_length_b 3.31057005
_cell_length_c 4.64823612
_cell_angle_alpha 85.39175495
_cell_angle_beta 85.39175495
_cell_angle_gamma 59.82321657
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73917601
_cell_length_b 3.30172000
_cell_length_c 4.64823612
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.31831787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.10287499188125837,
0,
4.1499819343273485e-17
],
[
0.4134529349073349,
1.6815826590968088,
2.5069013333530052
],
[
2.0643129368531965,
1.1756521002578748,
1.8753557651665482
],
[
0.12746290075024022,
1.7638167327057959,
3.4411926479092965
],
[
1... | [
[
3.301720003891723,
0,
2.0217204172233926e-16
],
[
-1.6508600019458615,
2.8572347593546836,
-0.2659790214804469
],
[
0,
0,
4.64823612
]
] | [
26,
1,
1,
8,
8
] | [
1,
1,
1
] | -1.347576 | 2.28 | 0.014012 | 5 | 5 | [
"Fe",
"H",
"O"
] |
mp-1216585 | mp-1216585 | Tl4Br3Cl | # generated using pymatgen
data_Tl4Br3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01614200
_cell_length_b 4.01614200
_cell_length_c 16.09554400
_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_Tl4Br3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01614200
_cell_length_b 4.01614200
_cell_length_c 16.09554400
_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,
14.13768202784
],
[
0,
0,
1.95786197216
],
[
0,
0,
6.0345896431120005
],
[
0,
0,
10.060954356888
],
[
2.008071,
2.008071,
4.0104462207600005
],
[
2.008071,
2.008071,
8.047772
],
[
2.008071,
2.008071,
... | [
[
4.016142,
0,
2.459177722610625e-16
],
[
-2.459177722610625e-16,
4.016142,
2.459177722610625e-16
],
[
0,
0,
16.095544
]
] | [
81,
81,
81,
81,
35,
35,
35,
17
] | [
1,
1,
1
] | -1.144983 | 2.0159 | 0.049077 | 123 | 123 | [
"Br",
"Cl",
"Tl"
] |
mp-1018902 | mp-1018902 | PrSbPt | # generated using pymatgen
data_PrSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59300834
_cell_length_b 4.59300834
_cell_length_c 8.18448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000489
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59300834
_cell_length_b 4.59300834
_cell_length_c 8.18448400
_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,
2.052103857804
],
[
0,
0,
6.144345857804
],
[
-6.55160962509022e-16,
2.651774666822135,
0.106373738548
],
[
2.296504000260038,
1.3258873334110675,
4.198615738548
],
[
-6.55160962509022e-16,
2.651774666822135,
3.7834577876480004
],... | [
[
4.593008000520075,
0,
1.3010932742077429e-15
],
[
-2.296504000260038,
3.9776620002332024,
2.812406481019049e-16
],
[
0,
0,
8.184484
]
] | [
59,
59,
51,
51,
78,
78
] | [
1,
1,
1
] | -1.171415 | 0 | 0 | 186 | 186 | [
"Pr",
"Sb",
"Pt"
] |
mp-551269 | mp-551269 | Ba2LaSbO6 | # generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15076130
_cell_length_b 6.15076130
_cell_length_c 6.15076187
_cell_angle_alpha 60.41399934
_cell_angle_beta 60.41399934
_cell_angle_gamma 60.41399867
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18921018
_cell_length_b 6.18921018
_cell_length_c 15.01891581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.790121675861209,
1.2697946021560735,
3.074872979223203
],
[
5.326639646021977,
3.7783678960790645,
9.149512314425435
],
[
0,
0,
0
],
[
3.5583806609415936,
2.524081249117569,
6.112192646824319
],
[
4.163178736055821,
1.375462739569132,
7... | [
[
5.348797920701841,
0,
3.0368117118243187
],
[
1.7679634011813454,
5.048162498235138,
3.0368117118243187
],
[
0,
0,
6.15076187
]
] | [
56,
56,
57,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.031907 | 3.8966 | 0 | 148 | 148 | [
"Ba",
"La",
"O",
"Sb"
] |
mp-1218191 | mp-1218191 | SrLaCoO4 | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86259051
_cell_length_b 6.86259051
_cell_length_c 5.45027400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.35905050
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43343800
_cell_length_b 12.60390200
_cell_length_c 5.45027400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0235544422936194,
1.3625685,
0.15112417410989942
],
[
1.9659986963463296,
4.087705499999999,
4.560511209133408
],
[
0.5581962782790687,
4.087705499999999,
1.2948433733548088
],
[
4.431356860360881,
1.3625685,
3.416792009888499
],
[
1.2524826184... | [
[
4.989553138639947,
0,
-2.1509551267566924
],
[
2.086674843697538e-15,
5.450274,
3.337330304288021e-16
],
[
0,
0,
6.86259051
]
] | [
38,
38,
57,
57,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.744026 | 0.7443 | 0.02384 | 63 | 63 | [
"Co",
"La",
"O",
"Sr"
] |
mp-753409 | mp-753409 | Li2FeCoO4 | # generated using pymatgen
data_Li2FeCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95579700
_cell_length_b 5.10790800
_cell_length_c 5.18503484
_cell_angle_alpha 70.30883386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2FeCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10790800
_cell_length_b 2.95579700
_cell_length_c 5.18503484
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.69116614
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4778984999999998,
2.4046051727134086,
4.324479788027194
],
[
0,
0,
0
],
[
2.955797,
2.4046051727134086,
1.731962368027194
],
[
1.4778985,
0,
2.59251742
],
[
2.9557969999999996,
3.6619155070011047,
0.10383442818770108
],
[
1.4778... | [
[
2.955797,
0,
1.8099036674896746e-16
],
[
-2.9447920279766444e-16,
4.809210345426817,
-1.7211101039456125
],
[
0,
0,
5.18503484
]
] | [
3,
3,
26,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.773956 | 0.7736 | 0.074477 | 10 | 10 | [
"Co",
"Fe",
"Li",
"O"
] |
mp-1029660 | mp-1029660 | Ca4ZrN4 | # generated using pymatgen
data_Ca4ZrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15583400
_cell_length_b 6.15671612
_cell_length_c 9.34454658
_cell_angle_alpha 84.43260814
_cell_angle_beta 109.20622849
_cell_angle_gamma 111.46899636
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca4ZrN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15583400
_cell_length_b 6.15671612
_cell_length_c 9.34454658
_cell_angle_alpha 84.43260814
_cell_angle_beta 109.20622849
_cell_angle_gamma 111.46899636
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.326692209874955,
4.1707370242042066,
9.603490348702778
],
[
1.6645921299127504,
1.5567710632068497,
2.3634395995181303
],
[
3.031204794881643,
4.333707539323401,
0.989264155010222
],
[
4.960079544906063,
1.3938005480876554,
10.977665793210685
],
[
... | [
[
5.813204061301809,
0,
2.025080437222222
],
[
2.178080278485897,
5.727508087411056,
0.597302930998685
],
[
0,
0,
9.34454658
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.275343 | 1.2352 | 0 | 2 | 2 | [
"Ca",
"Zr",
"N"
] |
mp-27848 | mp-27848 | TiIN | # generated using pymatgen
data_TiIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54131700
_cell_length_b 3.97657600
_cell_length_c 9.60003700
_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_TiIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54131700
_cell_length_b 3.97657600
_cell_length_c 9.60003700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
-1.2174752674915463e-16,
1.988288,
8.909170337295
],
[
1.7706585,
0,
0.6908666627050002
],
[
1.7706584999999997,
1.988288,
6.698397016639
],
[
0,
0,
2.901639983361
],
[
0,
0,
9.278205359612
],
[
1.7706584999999997,
1.988288,
... | [
[
3.541317,
0,
2.1684312644080536e-16
],
[
-2.4349505349830926e-16,
3.976576,
2.4349505349830926e-16
],
[
0,
0,
9.600037
]
] | [
22,
22,
53,
53,
7,
7
] | [
1,
1,
1
] | -1.397523 | 0.0148 | 0 | 59 | 59 | [
"Ti",
"I",
"N"
] |
mp-1215564 | mp-1215564 | ZnCuAu2 | # generated using pymatgen
data_ZnCuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96407600
_cell_length_b 4.62122100
_cell_length_c 9.13069380
_cell_angle_alpha 88.26130547
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62122100
_cell_length_b 2.96407600
_cell_length_c 9.13069380
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.73869453
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.9554195922379635e-16,
3.1934425396765875,
7.969491474407893
],
[
-8.729593671679056e-17,
1.4256508370833028,
1.0209885330682638
],
[
-5.243899442107263e-17,
0.8563937693314139,
5.542941920557902
],
[
-2.303989015195143e-16,
3.7626996074284764,
3.44753... | [
[
2.964076,
0,
1.814973092914745e-16
],
[
-2.828378959405869e-16,
4.61909337675989,
-0.14021379252384197
],
[
0,
0,
9.1306938
]
] | [
30,
30,
29,
29,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.131471 | 0 | 0.015102 | 10 | 10 | [
"Au",
"Cu",
"Zn"
] |
mp-972660 | mp-972660 | SmHoRh2 | # generated using pymatgen
data_SmHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90350127
_cell_length_b 4.90350127
_cell_length_c 4.90350127
_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_SmHoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93459800
_cell_length_b 6.93459800
_cell_length_c 6.93459800
_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
],
[
2.8310377782061713,
2.0018460107648823,
4.90350127
],
[
4.246556667309257,
3.0027690161473224,
7.355251904999998
],
[
1.4155188891030859,
1.0009230053824418,
2.4517506350000007
]
] | [
[
4.246556667309257,
0,
2.451750634999999
],
[
1.4155188891030848,
4.003692021529762,
2.451750634999999
],
[
0,
0,
4.903501269999999
]
] | [
62,
67,
45,
45
] | [
1,
1,
1
] | -0.804725 | 0 | 0.01698 | 225 | 225 | [
"Ho",
"Rh",
"Sm"
] |
mp-1069538 | mp-1069538 | CsPbI3 | # generated using pymatgen
data_CsPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41414500
_cell_length_b 6.41414500
_cell_length_c 6.41414500
_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_CsPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41414500
_cell_length_b 6.41414500
_cell_length_c 6.41414500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2070725,
3.2070725,
3.2070725000000007
],
[
0,
0,
0
],
[
0,
0,
3.2070725
],
[
-1.96376553587925e-16,
3.2070725,
1.96376553587925e-16
],
[
3.2070725,
0,
1.96376553587925e-16
]
] | [
[
6.414145,
0,
3.9275310717585e-16
],
[
-3.9275310717585e-16,
6.414145,
3.9275310717585e-16
],
[
0,
0,
6.414145
]
] | [
55,
82,
53,
53,
53
] | [
1,
1,
1
] | -1.240692 | 2.8567 | 0.02505 | 221 | 221 | [
"Cs",
"I",
"Pb"
] |
mvc-5004 | mvc-5004 | Ca2CuWO6 | # generated using pymatgen
data_Ca2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72160900
_cell_length_b 5.50964200
_cell_length_c 9.40067408
_cell_angle_alpha 54.37303537
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50964200
_cell_length_b 5.72160900
_cell_length_c 9.40067408
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.62696463
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.07326099729796226,
0.32811711132300003,
1.931764584162823
],
[
2.6815332156057634,
3.1889216113230003,
1.9009805871114624
],
[
5.436327428509488,
5.393491888676999,
5.733725758385746
],
[
2.8280552102016867,
2.5326873886769996,
5.764509755437108
],
... | [
[
5.509588425807449,
0,
0.024297044523952087
],
[
-3.503475073911344e-16,
5.721609,
3.503475073911344e-16
],
[
0,
0,
7.641193298024617
]
] | [
20,
20,
20,
20,
29,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.481848 | 0 | 0.065066 | 14 | 14 | [
"Ca",
"Cu",
"O",
"W"
] |
mp-510564 | mp-510564 | NdIn5Rh | # generated using pymatgen
data_NdIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73419800
_cell_length_b 4.73419800
_cell_length_c 7.68812700
_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_NdIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73419800
_cell_length_b 4.73419800
_cell_length_c 7.68812700
_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
],
[
2.367099,
2.367099,
2.8988602136149005e-16
],
[
-1.4494301068074502e-16,
2.367099,
2.3327853112290002
],
[
2.367099,
0,
2.3327853112290002
],
[
-1.4494301068074502e-16,
2.367099,
5.355341688771
],
[
2.367099,
0,
... | [
[
4.734198,
0,
2.8988602136149005e-16
],
[
-2.8988602136149005e-16,
4.734198,
2.8988602136149005e-16
],
[
0,
0,
7.688127
]
] | [
60,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.441136 | 0 | 0 | 123 | 123 | [
"In",
"Nd",
"Rh"
] |
mp-1189258 | mp-1189258 | Y6PtI10 | # generated using pymatgen
data_Y6PtI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72362700
_cell_length_b 9.73114247
_cell_length_c 9.76245319
_cell_angle_alpha 107.42361643
_cell_angle_beta 97.01771731
_cell_angle_gamma 104.89315892
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y6PtI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72362700
_cell_length_b 9.73114247
_cell_length_c 9.76245319
_cell_angle_alpha 107.42361643
_cell_angle_beta 97.01771731
_cell_angle_gamma 104.89315892
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.023084820732483,
8.48014782967643,
-1.2571792632023568
],
[
0.7640398829166906,
0.34697660737147923,
7.162152818806139
],
[
2.329938375060958,
1.126694163144795,
0.9266879964040814
],
[
2.457186328588216,
7.700430273903113,
4.9782855591997
],
[
... | [
[
7.665764823429206,
0,
-0.943643845422844
],
[
-2.878640119780032,
8.827124437047909,
-2.9138357889733744
],
[
0,
0,
9.76245319
]
] | [
39,
39,
39,
39,
39,
39,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.5415 | 0.7681 | 0 | 2 | 2 | [
"I",
"Pt",
"Y"
] |
mp-8868 | mp-8868 | Ba3NaN | # generated using pymatgen
data_Ba3NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52041985
_cell_length_b 8.52041985
_cell_length_c 7.00402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999885
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52041985
_cell_length_b 8.52041985
_cell_length_c 7.00402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2530195,
1.0614916777001164,
6.681853811992021
],
[
1.7510065,
2.12299073430036,
0.000004217598771093608
],
[
5.2530195,
1.0614916777001164,
1.8385574749771214
],
[
1.7510065000000015,
6.317408448816973,
2.4216523019188654
],
[
1.75100650000000... | [
[
7.004026,
0,
4.2887290110224194e-16
],
[
2.825062605689144e-15,
7.37890012651709,
-4.260210073104013
],
[
0,
0,
8.52041985
]
] | [
56,
56,
56,
56,
56,
56,
11,
11,
7,
7
] | [
1,
1,
1
] | -0.336168 | 0 | 0 | 194 | 194 | [
"Ba",
"Na",
"N"
] |
mp-1223301 | mp-1223301 | La2Al3Cu7 | # generated using pymatgen
data_La2Al3Cu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19294100
_cell_length_b 5.26538100
_cell_length_c 9.07530411
_cell_angle_alpha 89.40880527
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Al3Cu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26538100
_cell_length_b 4.19294100
_cell_length_c 9.07530411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.59119473
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.192941,
3.9471038425392035,
6.758216754548361
],
[
4.192941,
1.317996864754781,
2.262758567379588
],
[
2.0964705,
1.3429060562009891,
6.743442017499829
],
[
2.0964704999999997,
3.9221946510929953,
2.2775333044281205
],
[
2.0964705,
0,
9... | [
[
4.192941,
0,
2.5674358873318514e-16
],
[
-3.2239443641880217e-16,
5.265100707293985,
-0.05432878807205052
],
[
0,
0,
9.07530411
]
] | [
57,
57,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.332891 | 0 | 0 | 10 | 10 | [
"Al",
"Cu",
"La"
] |
mp-567504 | mp-567504 | CrCl3 | # generated using pymatgen
data_CrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59848536
_cell_length_b 7.59848536
_cell_length_c 7.59848572
_cell_angle_alpha 46.88552055
_cell_angle_beta 46.88552055
_cell_angle_gamma 46.88552051
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04585207
_cell_length_b 6.04585207
_cell_length_c 20.24786042
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.199158088227704,
3.3794151717971195,
3.206984039643629
],
[
2.599579044113852,
1.6897075858985597,
1.6034920198218146
],
[
5.306292618215239,
4.735772176026856,
5.135165735948443
],
[
4.884037407540801,
2.142459664417322,
8.820753745195953
],
[
... | [
[
5.5468151396696,
0,
2.4052380297327196
],
[
2.251921992671956,
5.0691227576956805,
2.4052380297327196
],
[
0,
0,
7.59848572
]
] | [
24,
24,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.594189 | 0.1767 | 0 | 148 | 148 | [
"Cr",
"Cl"
] |
mp-1216067 | mp-1216067 | YBO3 | # generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56267462
_cell_length_b 3.59897658
_cell_length_c 8.29874700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 66.77864571
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... | # generated using pymatgen
data_YBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59897658
_cell_length_b 8.38609063
_cell_length_c 8.29874700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... | [
[
0,
0,
4.1493735
],
[
0,
0,
0
],
[
-0.01076224202380912,
2.3590156645660807,
6.224060250000001
],
[
1.810747185294915,
1.8340296224504615,
2.0746867500000006
],
[
-0.01065987744284943,
3.0409306195935812,
5.008111242066001
],
[
1.8... | [
[
3.5989765799999995,
0,
2.203737574451644e-16
],
[
-1.7989916367288936,
4.193045287016543,
2.793832434466933e-16
],
[
0,
0,
8.298747
]
] | [
39,
39,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.481041 | 4.2311 | 0.049743 | 63 | 63 | [
"B",
"O",
"Y"
] |
mp-1224993 | mp-1224993 | FeCoPt2 | # generated using pymatgen
data_FeCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67051900
_cell_length_b 2.67051900
_cell_length_c 7.32039500
_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_FeCoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67051900
_cell_length_b 2.67051900
_cell_length_c 7.32039500
_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,
3.6601975
],
[
0,
0,
0
],
[
1.3352595,
1.3352595,
5.485091449155
],
[
1.3352595,
1.3352595,
1.8353035508450004
]
] | [
[
2.670519,
0,
1.6352212727060953e-16
],
[
-1.6352212727060953e-16,
2.670519,
1.6352212727060953e-16
],
[
0,
0,
7.320395
]
] | [
26,
27,
78,
78
] | [
1,
1,
1
] | -0.118004 | 0 | 0.04886 | 123 | 123 | [
"Co",
"Fe",
"Pt"
] |
mp-568113 | mp-568113 | Ba(AsRh)2 | # generated using pymatgen
data_Ba(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14507315
_cell_length_b 7.14507315
_cell_length_c 7.14507315
_cell_angle_alpha 146.66499383
_cell_angle_beta 146.66499383
_cell_angle_gamma 47.86007092
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(AsRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09866000
_cell_length_b 4.09866000
_cell_length_c 13.06178601
_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
],
[
1.2734249242515132,
1.393180722704604,
4.253309477584662
],
[
2.301071077891663,
2.517469075906506,
0.5406311563965595
],
[
2.856852068130676,
0.9776624496527775,
2.3969703168776917
],
[
0.7176439340125014,
2.9329873489583327,
... | [
[
3.9264561351897633,
0,
-1.1755662582352262
],
[
-0.3519601330465859,
3.910649798611109,
-1.175566257783554
],
[
0,
0,
7.14507315
]
] | [
56,
33,
33,
45,
45
] | [
1,
1,
1
] | -0.815924 | 0 | 0 | 139 | 139 | [
"Ba",
"As",
"Rh"
] |
mp-7381 | mp-7381 | TbMg3 | # generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18181991
_cell_length_b 5.18181991
_cell_length_c 5.18181991
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32819999
_cell_length_b 7.32819999
_cell_length_c 7.32819999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.495862559965331,
1.0577345598745538,
2.590909955
],
[
2.9917251199306616,
2.1154691197491085,
5.181819909999999
],
[
4.487587679895993,
3.1732036796236627,
7.7727298650000005
]
] | [
[
4.487587679895993,
0,
2.5909099550000003
],
[
1.4958625599653312,
4.230938239498217,
2.5909099550000003
],
[
0,
0,
5.18181991
]
] | [
65,
12,
12,
12
] | [
1,
1,
1
] | -0.079513 | 0 | 0 | 225 | 225 | [
"Tb",
"Mg"
] |
mp-1337 | mp-1337 | MoAs2 | # generated using pymatgen
data_MoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87215288
_cell_length_b 4.87215288
_cell_length_c 7.78148221
_cell_angle_alpha 62.73023836
_cell_angle_beta 62.73023836
_cell_angle_gamma 39.97999166
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15723399
_cell_length_b 3.33115000
_cell_length_c 7.78148221
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.17997509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.704380472936066,
1.7955494797362694,
2.973403491005461
],
[
2.026139803666682,
2.7528283728610057,
5.758370254381883
],
[
1.5334076622692014,
1.1833378207766756,
0.7425934508106049
],
[
3.197112614333547,
3.3650400318205986,
7.989180294576739
],
[
... | [
[
3.2365525392033163,
0,
0.7882182255034968
],
[
1.4939677373994316,
4.548377852597274,
0.9045402123203383
],
[
0,
0,
7.039015307563509
]
] | [
42,
42,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.252461 | 0 | 0 | 12 | 12 | [
"As",
"Mo"
] |
mp-865038 | mp-865038 | HfTaTc2 | # generated using pymatgen
data_HfTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56040033
_cell_length_b 4.56040033
_cell_length_c 4.56040033
_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_HfTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44938000
_cell_length_b 6.44938000
_cell_length_c 6.44938000
_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
],
[
2.6329483581379587,
1.8617756385533364,
4.560400329999999
],
[
3.9494225372069383,
2.792663457830005,
6.8406004949999994
],
[
1.3164741790689791,
0.9308878192766676,
2.2802001649999992
]
] | [
[
3.949422537206938,
0,
2.2802001649999997
],
[
1.3164741790689802,
3.7235512771066737,
2.2802001649999997
],
[
0,
0,
4.56040033
]
] | [
72,
73,
43,
43
] | [
1,
1,
1
] | -0.516775 | 0 | 0 | 225 | 225 | [
"Hf",
"Ta",
"Tc"
] |
mp-1186332 | mp-1186332 | NdTm3 | # generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19946201
_cell_length_b 7.19946201
_cell_length_c 5.67940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000011
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19946201
_cell_length_b 7.19946201
_cell_length_c 5.67940300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2595522500000005,
2.07830566244333,
3.599731008990061
],
[
1.4198507500000015,
4.156611324886659,
7.980120978818172e-9
],
[
1.4198507500000004,
1.025082701886923,
1.775495325564168
],
[
1.4198507500000022,
4.1847578184731296,
3.599734612765163
],
[... | [
[
5.679403,
0,
3.4776313525089374e-16
],
[
2.387080801809951e-15,
6.234916987329989,
-3.5997309930298194
],
[
0,
0,
7.19946201
]
] | [
60,
60,
69,
69,
69,
69,
69,
69
] | [
1,
1,
1
] | 0.015141 | 0 | 0.015141 | 194 | 194 | [
"Nd",
"Tm"
] |
mp-1222709 | mp-1222709 | Li3(CuO2)2 | # generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24646443
_cell_length_b 5.24646443
_cell_length_c 7.32877716
_cell_angle_alpha 65.05956814
_cell_angle_beta 65.05956814
_cell_angle_gamma 30.92036753
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11325200
_cell_length_b 2.79708600
_cell_length_c 7.32877716
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.94489703
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.421890914126057,
2.025079560062715,
7.013508829667958
],
[
2.3874545671013525,
2.8896714231045997,
2.2877039509493318
],
[
3.2319129267797666,
2.6191398974398803,
5.140999710201734
],
[
2.363991946368978,
0.2396854109854622,
2.4025381901866063
],
[... | [
[
2.740469615396862,
0,
0.5599253292547851
],
[
1.096618471745059,
4.868389311751504,
1.6191363290058285
],
[
0,
0,
6.986369144674339
]
] | [
3,
3,
3,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.584709 | 0 | 0.010327 | 8 | 8 | [
"Cu",
"Li",
"O"
] |
mp-1217977 | mp-1217977 | SrNdVO4 | # generated using pymatgen
data_SrNdVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89279380
_cell_length_b 6.89279380
_cell_length_c 6.89279380
_cell_angle_alpha 147.04227342
_cell_angle_beta 147.04227342
_cell_angle_gamma 47.30119358
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrNdVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91044200
_cell_length_b 3.91044200
_cell_length_c 12.62771999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2109187627873403,
2.4136435006047416,
0.581266695398589
],
[
1.2247805881387508,
1.3370838205294526,
4.140398264926834
],
[
0.009515722526900331,
0.010388243212362782,
0.032168113555568506
],
[
3.556749010329303,
1.8360519483891378,
5.130876048102343
... | [
[
3.7498184208098944,
0,
-1.1092422793247616
],
[
-0.3281274726256689,
3.735434452485718,
-1.109242280197531
],
[
0,
0,
6.8927938
]
] | [
38,
60,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.162867 | 0 | 0.017051 | 107 | 107 | [
"Nd",
"O",
"Sr",
"V"
] |
mp-19983 | mp-19983 | TiCuSn | # generated using pymatgen
data_TiCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41776636
_cell_length_b 4.41776636
_cell_length_c 6.03812000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41776636
_cell_length_b 4.41776636
_cell_length_c 6.03812000
_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,
0.000181143599999846
],
[
0,
0,
3.0192411436
],
[
2.208882999708807,
1.2752993332784912,
1.346343768880001
],
[
-1.546044771529915e-17,
2.5505986665569824,
4.365403768880001
],
[
2.208882999708807,
1.2752993332784912,
4.558756447520... | [
[
4.417765999417614,
0,
1.2514512555203597e-15
],
[
-2.208882999708807,
3.825897999835473,
2.705101716077427e-16
],
[
0,
0,
6.03812
]
] | [
22,
22,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.22186 | 0 | 0.012991 | 186 | 186 | [
"Ti",
"Cu",
"Sn"
] |
mp-10430 | mp-10430 | Nb5(NiP)4 | # generated using pymatgen
data_Nb5(NiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28516529
_cell_length_b 7.28516529
_cell_length_c 7.28516529
_cell_angle_alpha 93.37229006
_cell_angle_beta 93.37229006
_cell_angle_gamma 151.92749873
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb5(NiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99516401
_cell_length_b 9.99516401
_cell_length_c 3.53382600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.272346970226843,
6.616583868842561,
5.480947535358603
],
[
3.5377139219298375,
2.3014736371255364,
7.704647706696665
],
[
1.6047581078185356,
4.766174610530694,
0.866136274211468
],
[
2.8701250595215293,
0.45106437881366923,
3.08983644554953
],
[
... | [
[
3.4283146858133025,
0,
0.8570791271006871
],
[
1.7141573439350704,
7.06764824765623,
0.4285395638074467
],
[
0,
0,
7.28516529
]
] | [
41,
41,
41,
41,
41,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.848944 | 0 | 0 | 87 | 87 | [
"Nb",
"Ni",
"P"
] |
mp-1077558 | mp-1077558 | NdScSi | # generated using pymatgen
data_NdScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49796364
_cell_length_b 8.49796364
_cell_length_c 8.49796364
_cell_angle_alpha 150.77101854
_cell_angle_beta 150.77101854
_cell_angle_gamma 41.81079631
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28831200
_cell_length_b 4.28831200
_cell_length_c 15.87710000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.617958080832283,
2.8024403165751335,
1.5421217910847784
],
[
1.249474719352498,
1.337522687506763,
4.791838730393878
],
[
4.008499065777184,
2.0699815020409487,
-1.623002339008285
],
[
1.792650134499987,
4.139963004081897,
6.874961301226271
],
[
... | [
[
4.149565331369588,
0,
-1.0820015594952277
],
[
-0.28213253118480686,
4.139963004081897,
-1.0820015590261147
],
[
0,
0,
8.49796364
]
] | [
60,
60,
21,
21,
14,
14
] | [
1,
1,
1
] | -0.59315 | 0 | 0.012848 | 139 | 139 | [
"Nd",
"Sc",
"Si"
] |
mp-21168 | mp-21168 | EuGa2 | # generated using pymatgen
data_EuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33232877
_cell_length_b 4.33232877
_cell_length_c 4.48856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33232877
_cell_length_b 4.33232877
_cell_length_c 4.48856600
_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
],
[
5.798203400618174e-16,
2.5012713306618704,
2.2442830000000002
],
[
2.166163997667296,
1.250635665330935,
2.2442830000000007
]
] | [
[
4.332327995334592,
0,
1.2272486387468712e-15
],
[
-2.166163997667295,
3.751906995992805,
2.652786280517245e-16
],
[
0,
0,
4.488566
]
] | [
63,
31,
31
] | [
1,
1,
1
] | -0.524997 | 0 | 0.044538 | 191 | 191 | [
"Eu",
"Ga"
] |
mp-754757 | mp-754757 | SbRhO4 | # generated using pymatgen
data_SbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66728958
_cell_length_b 5.66728958
_cell_length_c 5.66728958
_cell_angle_alpha 108.22947541
_cell_angle_beta 108.22947541
_cell_angle_gamma 111.98431962
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SbRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64392200
_cell_length_b 6.64392200
_cell_length_c 6.33950200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.324586501290916,
1.132042965635486,
1.072065447973753
],
[
2.5571234590677467,
4.5719550637264454,
-3.534441177372291
],
[
-0.7578586106912854,
3.4570841392846297,
1.0475077652331386
],
[
1.2922475314095683,
2.3104467732543097,
-1.786137024466078
],
... | [
[
5.382855384079392,
0,
-1.772861834443691
],
[
-2.817569184324023,
4.58654946412128,
-1.7728618356468275
],
[
0,
0,
5.66728958
]
] | [
51,
51,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.565137 | 0 | 0 | 109 | 109 | [
"O",
"Rh",
"Sb"
] |
mp-21068 | mp-21068 | CaIn2 | # generated using pymatgen
data_CaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96313476
_cell_length_b 4.96313476
_cell_length_c 7.78400500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96313476
_cell_length_b 4.96313476
_cell_length_c 7.78400500
_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,
1.9460012500000008
],
[
0,
0,
5.8380037499999995
],
[
2.4815670015354128,
1.43273366769073,
0.3721065750200007
],
[
-2.5768772312531896e-16,
2.865467335381461,
4.26410907502
],
[
2.4815670015354128,
1.43273366769073,
3.5198959249800... | [
[
4.9631340030708255,
0,
1.4059414374318545e-15
],
[
-2.481567001535414,
4.298201003072191,
3.0390435487854833e-16
],
[
0,
0,
7.784005
]
] | [
20,
20,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.424758 | 0 | 0 | 194 | 194 | [
"Ca",
"In"
] |
mp-1518061 | mp-1518061 | Sr2InSbO6 | # generated using pymatgen
data_Sr2InSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82613665
_cell_length_b 5.82613665
_cell_length_c 5.82613665
_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_Sr2InSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23940147
_cell_length_b 8.23940147
_cell_length_c 8.23940147
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.045582344819566,
3.5677654910570356,
8.739204975
],
[
1.6818607816065223,
1.189255163685679,
2.9130683250000007
],
[
0,
0,
0
],
[
3.363721563213044,
2.378510327371357,
5.82613665
],
[
2.550927357797435,
3.527974916088375,
4.418335790122... | [
[
5.045582344819566,
0,
2.9130683250000002
],
[
1.681860781606522,
4.757020654742714,
2.913068325
],
[
0,
0,
5.826136649999999
]
] | [
38,
38,
49,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.529088 | 1.0652 | 0.054019 | 225 | 225 | [
"In",
"O",
"Sb",
"Sr"
] |
mp-1211678 | mp-1211678 | KBeF3 | # generated using pymatgen
data_KBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50941400
_cell_length_b 5.54781700
_cell_length_c 12.21406700
_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_KBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50941400
_cell_length_b 5.54781700
_cell_length_c 12.21406700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2698509824,
1.7545581522370002,
4.388416560564
],
[
0.9848560175999997,
3.793258847763,
10.495450060564
],
[
3.2395630175999997,
4.528466652237,
1.7186169394360005
],
[
3.5245579823999993,
1.0193503477630002,
7.825650439436001
],
[
0.7003706165... | [
[
4.509414,
0,
2.761219710565131e-16
],
[
-3.397058165652636e-16,
5.547817,
3.397058165652636e-16
],
[
0,
0,
12.214067
]
] | [
19,
19,
19,
19,
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.410943 | 7.0613 | 0 | 19 | 19 | [
"Be",
"F",
"K"
] |
mp-862912 | mp-862912 | PmHgAu2 | # generated using pymatgen
data_PmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04112829
_cell_length_b 5.04112829
_cell_length_c 5.04112829
_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_PmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12923200
_cell_length_b 7.12923200
_cell_length_c 7.12923200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.910496775250938,
2.058032006401517,
5.04112829
],
[
0,
0,
0
],
[
1.4552483876254687,
1.0290160032007576,
2.5205641450000007
],
[
4.365745162876407,
3.0870480096022757,
7.561692434999999
]
] | [
[
4.365745162876408,
0,
2.520564145
],
[
1.4552483876254678,
4.116064012803034,
2.5205641450000003
],
[
0,
0,
5.04112829
]
] | [
61,
80,
79,
79
] | [
1,
1,
1
] | -0.589845 | 0 | 0 | 225 | 225 | [
"Pm",
"Hg",
"Au"
] |
mp-30207 | mp-30207 | La3GaBr3 | # generated using pymatgen
data_La3GaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14485200
_cell_length_b 6.14485200
_cell_length_c 6.14485200
_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_La3GaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14485200
_cell_length_b 6.14485200
_cell_length_c 6.14485200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.881318333258553e-16,
3.072426,
3.072426
],
[
3.072426,
0,
3.072426
],
[
3.072426,
3.072426,
3.762636666517106e-16
],
[
3.072426,
3.072426,
3.0724260000000005
],
[
0,
0,
3.072426
],
[
3.072426,
0,
1.881318333258553e-16
... | [
[
6.144852,
0,
3.762636666517106e-16
],
[
-3.762636666517106e-16,
6.144852,
3.762636666517106e-16
],
[
0,
0,
6.144852
]
] | [
57,
57,
57,
31,
35,
35,
35
] | [
1,
1,
1
] | -1.64553 | 0 | 0 | 221 | 221 | [
"La",
"Ga",
"Br"
] |
mp-3663 | mp-3663 | Ta4GaSe8 | # generated using pymatgen
data_Ta4GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42870404
_cell_length_b 7.42870404
_cell_length_c 7.42870404
_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_Ta4GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50577400
_cell_length_b 10.50577400
_cell_length_c 10.50577400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.288968566188339,
1.1734095829520266,
7.42870404
],
[
5.165472028292541,
3.652535750101497,
8.946852569374501
],
[
5.165472028292541,
3.652535750101498,
5.9105555106255
],
[
2.535961641979934,
3.6525357501014972,
7.428704040000001
],
[
0,
0,... | [
[
6.433446415836093,
0,
3.7143520199999998
],
[
2.1444821386120303,
6.065511449383985,
3.7143520200000006
],
[
0,
0,
7.42870404
]
] | [
73,
73,
73,
73,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.037004 | 0 | 0.019717 | 216 | 216 | [
"Ga",
"Se",
"Ta"
] |
mp-1221976 | mp-1221976 | MgMn3Te4 | # generated using pymatgen
data_MgMn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54480900
_cell_length_b 4.54480900
_cell_length_c 12.78499300
_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_MgMn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54480900
_cell_length_b 4.54480900
_cell_length_c 12.78499300
_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
],
[
2.2724045,
2.2724045,
9.585561286743
],
[
0,
0,
6.3924965
],
[
2.2724045,
2.2724045,
3.1994317132570003
],
[
-1.3914464486465208e-16,
2.2724045,
7.993612313361999
],
[
2.2724045,
0,
4.791380686638
],
[
... | [
[
4.544809,
0,
2.7828928972930417e-16
],
[
-2.7828928972930417e-16,
4.544809,
2.7828928972930417e-16
],
[
0,
0,
12.784993
]
] | [
12,
25,
25,
25,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.479415 | 0.3522 | 0.01979 | 115 | 115 | [
"Mg",
"Mn",
"Te"
] |
mp-8220 | mp-8220 | LiTb(CuP)2 | # generated using pymatgen
data_LiTb(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98883127
_cell_length_b 3.98883127
_cell_length_c 6.58989400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998788
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiTb(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98883127
_cell_length_b 3.98883127
_cell_length_c 6.58989400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
3.294947
],
[
0,
0,
0
],
[
1.9944160003644393,
1.1514763334288203,
2.187403285102001
],
[
-8.877651207024655e-16,
2.302952666857641,
4.402490714898001
],
[
1.9944160003644393,
1.1514763334288203,
4.860099544152002
],
[
-8.87... | [
[
3.9888320007288787,
0,
1.1299441428156239e-15
],
[
-1.9944160003644407,
3.4544290002864613,
2.442454723572186e-16
],
[
0,
0,
6.589894
]
] | [
3,
65,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.803542 | 0 | 0 | 164 | 164 | [
"Cu",
"Li",
"P",
"Tb"
] |
mvc-6787 | mvc-6787 | Zn2CuWO6 | # generated using pymatgen
data_Zn2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99057600
_cell_length_b 5.37711745
_cell_length_c 5.42579937
_cell_angle_alpha 114.93980258
_cell_angle_beta 116.11797294
_cell_angle_gamma 89.82371542
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99057600
_cell_length_b 5.37711745
_cell_length_c 5.42579937
_cell_angle_alpha 114.93980258
_cell_angle_beta 116.11797294
_cell_angle_gamma 89.82371542
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9925717391192435,
0.8586892381400927,
4.886530265313073
],
[
0.49018434026546914,
3.1256911674110914,
4.956123708875891
],
[
1.7571660323175218,
2.4552590805910763,
7.645569164808448
],
[
0.016950644648120905,
0.09062666953881479,
5.423607815553498
]... | [
[
4.480985931038873,
0,
2.19695559755032
],
[
-1.093218301584623,
4.751568685514327,
2.267346652590774
],
[
0,
0,
5.42579937
]
] | [
30,
30,
29,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.700906 | 0.464 | 0.078928 | 1 | 1 | [
"Cu",
"O",
"W",
"Zn"
] |
mp-1095658 | mp-1095658 | Tb2Au | # generated using pymatgen
data_Tb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96810300
_cell_length_b 7.19681100
_cell_length_c 9.02568700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tb2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96810300
_cell_length_b 7.19681100
_cell_length_c 9.02568700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.2420257499999996,
6.124299043914,
8.292909523844
],
[
1.2420257499999998,
2.525893543914,
5.245620976156
],
[
3.7260772500000003,
1.072511956086,
0.7327774761560002
],
[
3.72607725,
4.670917456086,
3.7800660238440007
],
[
1.2420257499999998,
... | [
[
4.968103,
0,
3.0420857183921813e-16
],
[
-4.4067757776092313e-16,
7.196811,
4.4067757776092313e-16
],
[
0,
0,
9.025687
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.622156 | 0 | 0 | 62 | 62 | [
"Au",
"Tb"
] |
mp-2596 | mp-2596 | NpN | # generated using pymatgen
data_NpN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44267099
_cell_length_b 3.44267099
_cell_length_c 3.44267099
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpN... | # generated using pymatgen
data_NpN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86867200
_cell_length_b 4.86867200
_cell_length_c 4.86867200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpN... | [
[
1.9876270228078154,
1.4054645462970352,
3.4426709900000003
],
[
0,
0,
0
]
] | [
[
2.981440534211723,
0,
1.7213354950000004
],
[
0.9938135114039076,
2.810929092594069,
1.7213354950000002
],
[
0,
0,
3.4426709899999994
]
] | [
93,
7
] | [
1,
1,
1
] | -1.294383 | 0 | 0 | 225 | 225 | [
"Np",
"N"
] |
mp-754717 | mp-754717 | RbBrO4 | # generated using pymatgen
data_RbBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06547754
_cell_length_b 8.06547754
_cell_length_c 8.06547754
_cell_angle_alpha 137.73973655
_cell_angle_beta 137.73973655
_cell_angle_gamma 61.30183874
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbBrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81500600
_cell_length_b 5.81500600
_cell_length_c 13.87728800
_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
],
[
3.8654872846178123,
1.3407965385367309,
1.9365023961152477
],
[
2.3069458220711057,
2.6815930770734617,
-2.096236373905054
],
[
0.7484043595243984,
4.0223896156101935,
1.9365023960746441
],
[
2.317727198976776,
3.972876681035108,... | [
[
5.424028747164519,
0,
-2.0962363738644507
],
[
-0.8101371030223086,
5.363186154146924,
-2.096236373945657
],
[
0,
0,
8.06547754
]
] | [
37,
37,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.839917 | 3.166 | 0.037549 | 88 | 88 | [
"Br",
"O",
"Rb"
] |
mp-632296 | mp-632296 | HF | # generated using pymatgen
data_HF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78685873
_cell_length_b 2.78685873
_cell_length_c 5.18096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.43204737
_symmetry_Int_Tables_number 1
_chemical_formula_structural HF
... | # generated using pymatgen
data_HF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33754000
_cell_length_b 4.46398399
_cell_length_c 5.18096000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HF
_... | [
[
1.185995126689252,
1.1969008649245625,
2.3612950534399997
],
[
0.812522613565192,
1.4761311335491203,
4.9517750534400005
],
[
1.8820257337284763,
0.6765069763657102,
1.9803494265600001
],
[
0.11649200652596799,
1.9965250221079722,
4.5708294265600005
]
... | [
[
2.78685873,
0,
1.706458811685179e-16
],
[
-0.7883409897455557,
2.673031998473683,
1.706458811685179e-16
],
[
0,
0,
5.18096
]
] | [
1,
1,
9,
9
] | [
1,
1,
1
] | -1.695082 | 6.7187 | 0 | 36 | 36 | [
"H",
"F"
] |
mp-23297 | mp-23297 | BrF3 | # generated using pymatgen
data_BrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87029826
_cell_length_b 4.87029826
_cell_length_c 6.22883300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.88786761
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80158800
_cell_length_b 7.82437200
_cell_length_c 6.22883300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Br... | [
[
3.863478943752309,
0.7465328672519165,
1.605593824744001
],
[
-0.40800029084653,
3.9137343590711393,
4.720010324744
],
[
-0.9897696559783722,
4.3451026743412795,
0.5656154093980006
],
[
4.4452483088841515,
0.3151645519817753,
3.680031909398
],
[
... | [
[
4.870298259999999,
0,
2.9821975875009613e-16
],
[
-1.41481960709422,
4.660267226323056,
2.9821975875009623e-16
],
[
0,
0,
6.228833
]
] | [
35,
35,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.24243 | 2.341 | 0 | 36 | 36 | [
"Br",
"F"
] |
mp-1219067 | mp-1219067 | Sn5Ge2(SbTe5)2 | # generated using pymatgen
data_Sn5Ge2(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40253874
_cell_length_b 4.40253874
_cell_length_c 37.64248033
_cell_angle_alpha 90.00000000
_cell_angle_beta 86.64752591
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Sn5Ge2(SbTe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40253874
_cell_length_b 4.40253874
_cell_length_c 112.66969373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
5.598498796458899,
3.239689101343523,
17.354978407023243
],
[
3.6283361589769427,
2.099613045854929,
13.345316766244057
],
[
1.6541040123521187,
0.957182083292619,
9.405126071950352
],
[
6.266326318695555,
3.626141545833788,
5.9544363686440605
],
[
... | [
[
4.395004579333487,
0,
0.25745311192228165
],
[
2.18996167126214,
3.810529245493997,
0.2574531119222816
],
[
0,
0,
37.64248033
]
] | [
50,
50,
50,
50,
50,
32,
32,
51,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.409098 | 0.1859 | 0.019397 | 160 | 160 | [
"Ge",
"Sb",
"Sn",
"Te"
] |
mp-1176655 | mp-1176655 | Mn2O3F | # generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49359258
_cell_length_b 5.49359258
_cell_length_c 7.04285340
_cell_angle_alpha 73.63906112
_cell_angle_beta 73.63906112
_cell_angle_gamma 74.15680359
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76570001
_cell_length_b 6.62425401
_cell_length_c 7.04285340
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.67552497
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1327215531796964,
1.7262248883687017,
2.194865704372565
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[
4.173836916760619,
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[
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[
4.243694081876226,
3.431306187348821,
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[
... | [
[
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0,
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[
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8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] | [
1,
1,
1
] | -2.040228 | 0 | 0.056226 | 5 | 5 | [
"F",
"Mn",
"O"
] |
mp-752530 | mp-752530 | Li2MnNi3O8 | # generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73765597
_cell_length_b 5.86597992
_cell_length_c 5.74210402
_cell_angle_alpha 60.96046378
_cell_angle_beta 60.02622538
_cell_angle_gamma 60.72075930
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94824314
_cell_length_b 5.73765597
_cell_length_c 5.88906446
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.57144588
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
8.283178316638065,
4.714155485892783,
5.757887987191381
],
[
5.78085306922771,
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[
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],
[
1.6392639109086786,
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0.009401486356548316
],
[
... | [
[
5.004650494820707,
0,
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],
[
3.2785278218173572,
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0.01880297271309663
],
[
0,
0,
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] | [
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3,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.410448 | 0.1385 | 0.055115 | 12 | 12 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-3587 | mp-3587 | Sc(SiNi)2 | # generated using pymatgen
data_Sc(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51863546
_cell_length_b 5.51863546
_cell_length_c 5.51863546
_cell_angle_alpha 139.69010089
_cell_angle_beta 139.69010089
_cell_angle_gamma 58.32413975
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sc(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80300400
_cell_length_b 3.80300400
_cell_length_c 9.63824001
_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
],
[
1.9157293882957875,
2.1938055342107803,
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],
[
1.1734442189138201,
1.3437745629777396,
3.1970829519952324
],
[
0.5318181365949419,
2.65318507289139,
1.4489540037046242
],
[
2.557355470614666,
0.8843950242971299... | [
[
3.5701241376245285,
0,
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],
[
-0.4809505304149201,
3.53758009718852,
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],
[
0,
0,
5.51863546
]
] | [
21,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.766897 | 0 | 0 | 139 | 139 | [
"Sc",
"Si",
"Ni"
] |
mp-1107 | mp-1107 | Th7Rh3 | # generated using pymatgen
data_Th7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03139843
_cell_length_b 10.03139843
_cell_length_c 6.27620500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000284
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Th7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03139843
_cell_length_b 10.03139843
_cell_length_c 6.27620500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.628154567545001,
2.895815209082801,
5.015699358537889
],
[
5.766257067545002,
5.791630418165602,
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],
[
1.5935723829350004,
1.1143560254984075,
8.101287207514666
],
[
1.5935723829350024,
6.458742263697215,
5.015704550841961
],
[... | [
[
6.276205,
0,
3.843067182021307e-16
],
[
3.3260482402113035e-15,
8.687445627248403,
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],
[
0,
0,
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] | [
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90,
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90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.579644 | 0 | 0 | 186 | 186 | [
"Rh",
"Th"
] |
mp-1227788 | mp-1227788 | Ca2(TlPb)3 | # generated using pymatgen
data_Ca2(TlPb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89693100
_cell_length_b 4.90359300
_cell_length_c 9.89023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca2(TlPb)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89693100
_cell_length_b 4.90359300
_cell_length_c 9.89023800
_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,
7.41006301674
],
[
0,
0,
2.48017498326
],
[
2.4484655,
0,
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],
[
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],
[
-1.5012923679428417e-16,
2.4517965,
4.945119
],
[
2.4484655,
2.4517965,
7.395702... | [
[
4.896931,
0,
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],
[
-3.0025847358856834e-16,
4.903593,
3.0025847358856834e-16
],
[
0,
0,
9.890238
]
] | [
20,
20,
81,
81,
81,
82,
82,
82
] | [
1,
1,
1
] | -0.290839 | 0 | 0 | 47 | 47 | [
"Ca",
"Pb",
"Tl"
] |
mp-31149 | mp-31149 | Ca3BiN | # generated using pymatgen
data_Ca3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91972900
_cell_length_b 4.91972900
_cell_length_c 4.91972900
_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_Ca3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91972900
_cell_length_b 4.91972900
_cell_length_c 4.91972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4598645,
0,
2.4598645
],
[
-1.5062325931306022e-16,
2.4598645,
2.4598645
],
[
2.4598645,
2.4598645,
3.0124651862612044e-16
],
[
0,
0,
0
],
[
2.4598645,
2.4598645,
2.4598645000000006
]
] | [
[
4.919729,
0,
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],
[
-3.0124651862612044e-16,
4.919729,
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],
[
0,
0,
4.919729
]
] | [
20,
20,
20,
83,
7
] | [
1,
1,
1
] | -1.086056 | 0.7824 | 0 | 221 | 221 | [
"Bi",
"Ca",
"N"
] |
mp-1638942 | mp-1638942 | CaLaCrWO6 | # generated using pymatgen
data_CaLaCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57817602
_cell_length_b 5.70745600
_cell_length_c 7.88699239
_cell_angle_alpha 90.00161050
_cell_angle_beta 89.21354985
_cell_angle_gamma 89.99709202
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLaCrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57817602
_cell_length_b 5.70745600
_cell_length_c 9.59755022
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.74526920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8745133089207644,
3.135105575461158,
5.862278978635341
],
[
0.08590000455195441,
5.425633228392567,
1.9571754103259007
],
[
5.50282216731088,
0.24514664969453356,
5.860038858392204
],
[
2.7135823128428145,
2.608495733605934,
1.954780361928171
],
[
... | [
[
5.577650544424627,
0,
-0.07656444594388134
],
[
0.0002919047155350015,
5.7074559902806445,
0.00016042818449964755
],
[
0,
0,
7.88699239
]
] | [
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24,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.891958 | 2.1305 | 0.053281 | 7 | 7 | [
"Ca",
"Cr",
"La",
"O",
"W"
] |
mp-1208217 | mp-1208217 | TiAsRu | # generated using pymatgen
data_TiAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49711664
_cell_length_b 7.49711664
_cell_length_c 7.49711664
_cell_angle_alpha 128.13360451
_cell_angle_beta 121.22599361
_cell_angle_gamma 82.18862140
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55732200
_cell_length_b 7.35776200
_cell_length_c 11.30008399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8631907715855287,
3.287780294463532,
-0.012420309892648923
],
[
0.6395294393689758,
2.8781180110455105,
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],
[
3.4855685259508276,
1.5446931752927364,
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],
[
2.6033700477945865,
4.621205130216306,
2.8773998064609363
... | [
[
5.897029446851916,
0,
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],
[
-1.7557499647538604,
6.165898305509042,
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],
[
0,
0,
7.497116639999999
]
] | [
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22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.716962 | 0 | 0 | 46 | 46 | [
"As",
"Ru",
"Ti"
] |
mp-1091404 | mp-1091404 | UInRh | # generated using pymatgen
data_UInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24622394
_cell_length_b 7.24622394
_cell_length_c 4.16436000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999948
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24622394
_cell_length_b 7.24622394
_cell_length_c 4.16436000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0821800000000015,
3.6521340896730123,
-2.1085606218864656
],
[
2.082180000000001,
2.623279956760274,
1.514551357451119
],
[
2.08218,
4.551390240644612e-16,
4.217121177481499
],
[
5.928211241948022e-16,
1.5484144880590882,
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],
[
... | [
[
4.16436,
0,
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],
[
2.402585379098099e-15,
6.275414046433287,
-3.6231120269538484
],
[
0,
0,
7.24622394
]
] | [
92,
92,
92,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | -0.297808 | 0 | 0.039978 | 189 | 189 | [
"In",
"Rh",
"U"
] |
mp-4531 | mp-4531 | NaNO3 | # generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54322747
_cell_length_b 6.54322747
_cell_length_c 6.54322744
_cell_angle_alpha 46.13967122
_cell_angle_beta 46.13967122
_cell_angle_gamma 46.13967038
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12796404
_cell_length_b 5.12796404
_cell_length_c 17.50532446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3244439835516006,
2.1522934791647694,
5.2810208046253395
],
[
0,
0,
0
],
[
1.6622219917758003,
1.0761467395823847,
2.6405104023126698
],
[
4.986665975327402,
3.228440218747154,
7.921531206938008
],
[
2.350677629290877,
0.012754491157530396,... | [
[
4.717870145452604,
0,
2.0094070846253387
],
[
1.9310178216505984,
4.304586958329539,
2.0094070846253387
],
[
0,
0,
6.54322744
]
] | [
11,
11,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.367393 | 2.9609 | 0 | 167 | 167 | [
"Na",
"N",
"O"
] |
mp-1147677 | mp-1147677 | Ca(Cu3O4)2 | # generated using pymatgen
data_Ca(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56039247
_cell_length_b 6.56039247
_cell_length_c 6.56039247
_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_Ca(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27779601
_cell_length_b 9.27779601
_cell_length_c 9.27779601
_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
],
[
1.8938221792720458,
5.3565380212989995,
6.560392470000001
],
[
0.9469110896360229,
2.6782690106494997,
1.6400981175000005
],
[
0.9469110896360227,
2.6782690106494993,
4.9202943525
],
[
3.787644358544094,
2.6782690106494997,
3... | [
[
5.681466537816142,
0,
3.2801962349999996
],
[
1.8938221792720458,
5.3565380212989995,
3.280196235000001
],
[
0,
0,
6.56039247
]
] | [
20,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.270263 | 0 | 0.030675 | 225 | 225 | [
"Ca",
"Cu",
"O"
] |
mp-1185017 | mp-1185017 | Li2PrGa | # generated using pymatgen
data_Li2PrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81596994
_cell_length_b 4.81596994
_cell_length_c 4.81596994
_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_Li2PrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81081001
_cell_length_b 6.81081001
_cell_length_c 6.81081001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.170752311902219,
2.94916724239553,
7.223954909999999
],
[
1.3902507706340732,
0.9830557474651775,
2.4079849699999993
],
[
0,
0,
0
],
[
2.7805015412681464,
1.9661114949303533,
4.815969939999999
]
] | [
[
4.170752311902219,
0,
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],
[
1.3902507706340723,
3.9322229898607066,
2.4079849699999993
],
[
0,
0,
4.81596994
]
] | [
3,
3,
59,
31
] | [
1,
1,
1
] | -0.275957 | 0.0693 | 0.013628 | 225 | 225 | [
"Ga",
"Li",
"Pr"
] |
mp-505791 | mp-505791 | ReH8(Br3N)2 | # generated using pymatgen
data_ReH8(Br3N)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39211975
_cell_length_b 7.39211975
_cell_length_c 7.39211975
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ReH8(Br3N)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45403601
_cell_length_b 10.45403601
_cell_length_c 10.45403601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
5.914307612033857,
4.182047018492357,
11.932477974366
],
[
2.1339211637722246,
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3.696059875
],
[
1.1590094052065922,
1.8535934831909602,
3.6960598750000004
],
[
2.621377043055041,
1.8535934831909602,
4.540... | [
[
6.401763491316673,
0,
3.696059875000001
],
[
2.1339211637722246,
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],
[
0,
0,
7.392119749999999
]
] | [
75,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
35,
35,
35,
35,
7,
7
] | [
1,
1,
1
] | -0.709615 | 0.9004 | 0 | 225 | 225 | [
"Br",
"H",
"N",
"Re"
] |
mp-1215497 | mp-1215497 | Zn3Ag | # generated using pymatgen
data_Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88932984
_cell_length_b 2.88932984
_cell_length_c 8.70293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999643
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88932984
_cell_length_b 2.88932984
_cell_length_c 8.70293600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.1661099675506657e-16,
1.6681553308967674,
4.351468
],
[
1.4446649979548851,
0.8340776654483837,
6.467012494624001
],
[
1.4446649979548851,
0.8340776654483837,
2.2359235053760007
],
[
-3.1661099675506657e-16,
1.6681553308967674,
8.702936
]
] | [
[
2.8893299959097707,
0,
8.184805739983942e-16
],
[
-1.444664997954886,
2.502232996345151,
1.769204270118467e-16
],
[
0,
0,
8.702936
]
] | [
30,
30,
30,
47
] | [
1,
1,
1
] | -0.028072 | 0 | 0.015228 | 187 | 187 | [
"Ag",
"Zn"
] |
mp-1296971 | mp-1296971 | MgFe2O3 | # generated using pymatgen
data_MgFe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21674900
_cell_length_b 6.97333829
_cell_length_c 4.42991200
_cell_angle_alpha 90.00106631
_cell_angle_beta 90.00189596
_cell_angle_gamma 72.40069334
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgFe2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21674900
_cell_length_b 4.42991200
_cell_length_c 13.29389299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.00007538375132024324,
4.429911997394103,
6.973258474513868
],
[
2.009578561575155,
2.2149559986970515,
0.6374420732141259
],
[
0.6662852793700548,
2.2149427089610594,
4.872565614821245
],
[
1.3433455342886491,
0.000008859823994059338,
2.73821737639958... | [
[
4.019381224006918,
0,
1.274969295748588
],
[
-0.00012763570723249698,
4.429911997394103,
-0.0000824434103977042
],
[
0,
0,
6.97333829
]
] | [
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.986109 | 1.9956 | 0.019364 | 69 | 69 | [
"Fe",
"Mg",
"O"
] |
mp-1205902 | mp-1205902 | Li5(CuGe)2 | # generated using pymatgen
data_Li5(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22795437
_cell_length_b 4.22795437
_cell_length_c 8.05607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000583
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li5(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22795437
_cell_length_b 4.22795437
_cell_length_c 8.05607200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.1139769987154415,
1.2205053326709552,
7.136551941920001
],
[
-8.245086085844744e-17,
2.4410106653419104,
0.9195200580799999
],
[
2.1139769987154415,
1.2205053326709552,
4.581238408168001
],
[
-8.245086085844744e-17,
2.4410106653419104,
3.474833591832
... | [
[
4.227953997430883,
0,
1.1976818914955468e-15
],
[
-2.1139769987154415,
3.6615159980128653,
2.588875393080782e-16
],
[
0,
0,
8.056072
]
] | [
3,
3,
3,
3,
3,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.306519 | 0 | 0 | 164 | 164 | [
"Cu",
"Ge",
"Li"
] |
mp-1077182 | mp-1077182 | NdSiGe | # generated using pymatgen
data_NdSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21926237
_cell_length_b 8.21926237
_cell_length_c 8.21926237
_cell_angle_alpha 150.87082209
_cell_angle_beta 150.74786056
_cell_angle_gamma 41.75474694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13381600
_cell_length_b 4.15088600
_cell_length_c 15.35925800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3817670317858726,
1.4847060731755628,
0.947704487529029
],
[
1.346879799207233,
2.522424720570356,
5.183883358896744
],
[
-0.06826602313657637,
3.151484148226559,
-0.2627428973572905
],
[
3.7969128541296824,
0.8556466455193599,
6.394330743783063
],
... | [
[
4.000974890214525,
0,
-1.0395357850407314
],
[
-0.272328059221419,
4.007130793745919,
-1.0481387385334953
],
[
0,
0,
8.21926237
]
] | [
60,
60,
14,
14,
32,
32
] | [
1,
1,
1
] | -0.573133 | 0 | 0.045273 | 74 | 74 | [
"Ge",
"Nd",
"Si"
] |
mp-1111220 | mp-1111220 | K2NaYI6 | # generated using pymatgen
data_K2NaYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68972574
_cell_length_b 8.68972574
_cell_length_c 8.68972574
_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_K2NaYI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.28912799
_cell_length_b 12.28912799
_cell_length_c 12.28912799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.508507747586509,
1.7737828389774117,
4.344862869999999
],
[
7.525523242759528,
5.32134851693224,
13.034588609999997
],
[
5.017015495173018,
3.5475656779548275,
8.689725739999998
],
[
0,
0,
0
],
[
3.7398388775823177,
5.353766172097391,
6... | [
[
7.52552324275953,
0,
4.344862869999999
],
[
2.508507747586508,
7.095131355909653,
4.34486287
],
[
0,
0,
8.689725739999998
]
] | [
19,
19,
11,
39,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.589593 | 3.1355 | 0.063168 | 225 | 225 | [
"I",
"K",
"Na",
"Y"
] |
mp-574663 | mp-574663 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 31.13740297
_cell_length_b 31.13740297
_cell_length_c 31.13740332
_cell_angle_alpha 8.01258996
_cell_angle_beta 8.01258996
_cell_angle_gamma 8.01258961
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35089611
_cell_length_b 4.35089611
_cell_length_c 93.10773301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.82212650689851,
3.372398412471822,
10.283174963787404
],
[
3.1139529999988764,
1.8037207094804784,
17.813404503383705
],
[
4.198547052137131,
2.4319590782746845,
2.327437853559981
],
[
0.40632547223459936,
0.2353592584920987,
25.335838486047926
],
... | [
[
4.340264252781535,
0,
0.303980384292853
],
[
2.159487358611103,
3.764904797199007,
0.303980384292853
],
[
0,
0,
31.13740332
]
] | [
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.801821 | 2.429 | 0.037288 | 160 | 160 | [
"Cd",
"I"
] |
mp-1206212 | mp-1206212 | Nd2Ge6Pt | # generated using pymatgen
data_Nd2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17292400
_cell_length_b 4.20159200
_cell_length_c 11.32288970
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.61853935
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd2Ge6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17292400
_cell_length_b 22.25798800
_cell_length_c 4.20159200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.198216482353783,
2.100796,
5.736087852520905
],
[
0.4701674436928437,
2.100796,
2.5078293592038454
],
[
2.0301189897798357,
2.100796,
10.828465631859345
],
[
1.5712633890803867,
2.100796,
8.38097258974017
],
[
4.076750481333206,
0,
10.4... | [
[
4.101465914936614,
0,
-0.7689421684295646
],
[
-2.572733097061563e-16,
4.201592,
2.572733097061563e-16
],
[
0,
0,
11.3228897
]
] | [
60,
60,
32,
32,
32,
32,
32,
32,
78
] | [
1,
1,
1
] | -0.555166 | 0 | 0.066205 | 38 | 38 | [
"Ge",
"Nd",
"Pt"
] |
mp-1228992 | mp-1228992 | AlGe3Mo2 | # generated using pymatgen
data_AlGe3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85324578
_cell_length_b 4.85422868
_cell_length_c 13.41292280
_cell_angle_alpha 89.99490116
_cell_angle_beta 90.33546776
_cell_angle_gamma 60.01382440
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AlGe3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85324578
_cell_length_b 4.85422868
_cell_length_c 13.41292280
_cell_angle_alpha 90.00509884
_cell_angle_beta 90.33546776
_cell_angle_gamma 119.98617560
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4253680638282447,
2.8050939862256152,
12.25203837515067
],
[
2.435265917975993,
2.8141837448479965,
5.573514618597106
],
[
1.2084345679990178,
0.6904037754756837,
10.059899736698227
],
[
1.2089924424713088,
0.6944035904891577,
3.355664590897238
],
... | [
[
4.8531625926361475,
0,
-0.028415673931750034
],
[
-2.426144065191276,
4.204445369613023,
-0.0004319853144579218
],
[
0,
0,
13.4129228
]
] | [
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32,
32,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.221537 | 0 | 0 | 1 | 1 | [
"Al",
"Ge",
"Mo"
] |
mp-1078613 | mp-1078613 | DyPt | # generated using pymatgen
data_DyPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55613500
_cell_length_b 5.57155000
_cell_length_c 7.04034900
_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_DyPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55613500
_cell_length_b 5.57155000
_cell_length_c 7.04034900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
1.1390337499999998,
2.0171908206,
4.795590044142
],
[
1.13903375,
0.7685841794,
1.2754155441420003
],
[
3.41710125,
3.5543591794,
2.2447589558580003
],
[
3.4171012499999995,
4.802965820600001,
5.764933455858
],
[
1.1390337499999998,
4.7224680... | [
[
4.556135,
0,
2.789828072116613e-16
],
[
-3.411590436894718e-16,
5.57155,
3.411590436894718e-16
],
[
0,
0,
7.040349
]
] | [
66,
66,
66,
66,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.282042 | 0 | 0 | 62 | 62 | [
"Dy",
"Pt"
] |
mp-752637 | mp-752637 | HoBrO | # generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83603100
_cell_length_b 4.16410800
_cell_length_c 9.17531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83603100
_cell_length_b 4.16410800
_cell_length_c 9.17531900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.9180154999999999,
2.082054,
1.0416280894750003
],
[
0,
0,
8.133690910525
],
[
-1.2748903833759715e-16,
2.082054,
3.1261229364900003
],
[
1.9180155,
0,
6.04919606351
],
[
-1.2748903833759715e-16,
2.082054,
8.953716695512
],
[
1.9... | [
[
3.836031,
0,
2.34889154279001e-16
],
[
-2.549780766751943e-16,
4.164108,
2.549780766751943e-16
],
[
0,
0,
9.175319
]
] | [
67,
67,
35,
35,
8,
8
] | [
1,
1,
1
] | -3.324922 | 4.3913 | 0.031737 | 59 | 59 | [
"Br",
"Ho",
"O"
] |
mp-4922 | mp-4922 | MnAlNi2 | # generated using pymatgen
data_MnAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08913488
_cell_length_b 4.08913488
_cell_length_c 4.08913488
_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_MnAlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78291001
_cell_length_b 5.78291001
_cell_length_c 5.78291001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.360863123720688,
1.6693823242361545,
4.08913488
],
[
0,
0,
0
],
[
3.5412946855810317,
2.504073486354231,
6.133702319999999
],
[
1.180431561860344,
0.8346911621180777,
2.0445674400000007
]
] | [
[
3.541294685581032,
0,
2.0445674399999993
],
[
1.1804315618603434,
3.3387646484723077,
2.0445674399999993
],
[
0,
0,
4.08913488
]
] | [
25,
13,
28,
28
] | [
1,
1,
1
] | -0.404369 | 0 | 0 | 225 | 225 | [
"Mn",
"Al",
"Ni"
] |
mp-34296 | mp-34296 | Zn(FeO2)2 | # generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00276959
_cell_length_b 6.01435900
_cell_length_c 6.03832544
_cell_angle_alpha 119.86897031
_cell_angle_beta 119.80538583
_cell_angle_gamma 89.99996252
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00276959
_cell_length_b 6.01435900
_cell_length_c 8.58134228
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8809116990568192,
3.0782257984332113,
-1.4813316768149822
],
[
3.4852700436530024,
3.0782208732719343,
-2.9731916961239357
],
[
0.019454105241909405,
0.02746762444457917,
0.033943118990127585
],
[
3.4581368746094667,
1.2038423955738158,
-0.001422033661... | [
[
5.208713257653892,
0,
-2.9837139524708696
],
[
-1.7157692361014236,
4.925161277493138,
-2.9952356334704437
],
[
0,
0,
6.038309151885878
]
] | [
30,
30,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.692801 | 0.2368 | 0.052228 | 74 | 74 | [
"Fe",
"O",
"Zn"
] |
mp-1211238 | mp-1211238 | La2SbI2 | # generated using pymatgen
data_La2SbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59887065
_cell_length_b 4.59887065
_cell_length_c 11.19510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000936
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2SbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59887065
_cell_length_b 4.59887065
_cell_length_c 11.19510700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.299434999684275,
1.327579666479919,
9.402132248201001
],
[
1.108132103427029e-17,
2.6551593329598386,
1.7929747517990007
],
[
0,
0,
0
],
[
2.299434999684275,
1.327579666479919,
3.7960480766670006
],
[
1.108132103427029e-17,
2.65515933295983... | [
[
4.598869999368549,
0,
1.3027538433324427e-15
],
[
-2.299434999684275,
3.982738999439758,
2.815996110607604e-16
],
[
0,
0,
11.195107
]
] | [
57,
57,
51,
53,
53
] | [
1,
1,
1
] | -1.624979 | 0 | 0 | 164 | 164 | [
"I",
"La",
"Sb"
] |
mp-1224158 | mp-1224158 | Ho2Ga3Fe | # generated using pymatgen
data_Ho2Ga3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59745812
_cell_length_b 5.59745812
_cell_length_c 7.11132970
_cell_angle_alpha 51.30417680
_cell_angle_beta 51.30417680
_cell_angle_gamma 45.29188644
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2Ga3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33180800
_cell_length_b 4.31044000
_cell_length_c 7.11132970
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.64182395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.548461945105172,
1.0805680081555407,
5.137547341965952
],
[
3.3003785791871376,
4.111789176003185,
3.3084600575850898
],
[
4.538419822648349,
3.183133761217901,
5.965267654545829
],
[
3.7011868209561953,
1.1329941409992166,
2.3334673186760586
],
[
... | [
[
3.9867180131568722,
0,
1.6388936794241362
],
[
1.8627594933982456,
5.154471816308853,
1.1371388524654102
],
[
0,
0,
5.668425365888998
]
] | [
67,
67,
31,
31,
31,
26
] | [
1,
1,
1
] | -0.47678 | 0 | 0.059768 | 8 | 8 | [
"Fe",
"Ga",
"Ho"
] |
mp-21348 | mp-21348 | Ba2EuTaO6 | # generated using pymatgen
data_Ba2EuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10301173
_cell_length_b 6.10301173
_cell_length_c 6.10301173
_cell_angle_alpha 120.16496379
_cell_angle_beta 120.16496379
_cell_angle_gamma 89.71451102
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2EuTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08778800
_cell_length_b 6.08778800
_cell_length_c 8.65243800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.00874930268378138,
3.7341700079187214,
0.015204744396398623
],
[
3.520620118280867,
1.244723335972907,
0.015204744729426789
],
[
0,
0,
0
],
[
1.7646847104823242,
2.4894466719458137,
-3.036301120437087
],
[
0.06471470524538234,
3.56247784984... | [
[
5.2765555260794095,
0,
-3.0363011201040595
],
[
-1.747186105114761,
4.978893343891628,
-3.0363011207701147
],
[
0,
0,
6.1030117299999995
]
] | [
56,
56,
63,
73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.333227 | 0 | 0 | 87 | 87 | [
"Ba",
"Eu",
"O",
"Ta"
] |
mp-756478 | mp-756478 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59565640
_cell_length_b 6.59565640
_cell_length_c 6.59565640
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61600800
_cell_length_b 7.61600800
_cell_length_c 7.61600800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | [
[
3.109222245147409,
5.385330899424843,
-1.0992760671540518
],
[
-1.5546111225737047,
2.692665449712422,
-1.0992760664229744
],
[
3.1092222451474085,
6.06236199942314e-16,
5.4963803328459475
],
[
1.5546111225737045,
2.6926654497124214,
1.099276066422974
... | [
[
6.218444490294818,
0,
-2.198552134308103
],
[
-3.109222245147409,
5.385330899424843,
-2.1985521328459483
],
[
0,
0,
6.595656399999999
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.180198 | 1.422 | 0.00475 | 204 | 204 | [
"O",
"W"
] |
mp-1223790 | mp-1223790 | K3BrCl2 | # generated using pymatgen
data_K3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58767467
_cell_length_b 4.58767467
_cell_length_c 11.25189400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000964
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58767467
_cell_length_b 4.58767467
_cell_length_c 11.25189400
_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,
5.625947
],
[
2.293837000768283,
1.3243476671623808,
9.260860104806001
],
[
1.079704770148779e-15,
2.648695334324762,
1.991033895193999
],
[
0,
0,
0
],
[
2.293837000768283,
1.3243476671623808,
3.8043891322340015
],
[
1.07970... | [
[
4.587674001536565,
0,
1.2995822752716883e-15
],
[
-2.2938370007682827,
3.9730430014871443,
2.8091405500724453e-16
],
[
0,
0,
11.251894
]
] | [
19,
19,
19,
35,
17,
17
] | [
1,
1,
1
] | -2.178678 | 4.4948 | 0.003039 | 164 | 164 | [
"Br",
"Cl",
"K"
] |
mp-979899 | mp-979899 | Sm3Ho | # generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29127356
_cell_length_b 7.29127356
_cell_length_c 5.78831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999599
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3Ho
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29127356
_cell_length_b 7.29127356
_cell_length_c 5.78831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.341234000000002,
5.261434306727098,
-1.8217979799372914
],
[
4.341234000000001,
2.105988154648868,
-1.4739326917268627e-7
],
[
4.341234000000002,
5.261434306727098,
1.8217972434659093
],
[
1.4470779999999999,
1.0529940773244335,
5.467434318004965
],
... | [
[
5.788312,
0,
3.5443188816331076e-16
],
[
2.417522286279557e-15,
6.314428384051531,
-3.6456372219323265
],
[
0,
0,
7.2912735600000005
]
] | [
62,
62,
62,
62,
62,
62,
67,
67
] | [
1,
1,
1
] | 0.021917 | 0 | 0.021917 | 194 | 194 | [
"Sm",
"Ho"
] |
mp-1217523 | mp-1217523 | TbIn7Cu5 | # generated using pymatgen
data_TbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26591118
_cell_length_b 7.26591118
_cell_length_c 7.26591118
_cell_angle_alpha 134.31993762
_cell_angle_beta 98.72351159
_cell_angle_gamma 98.60776085
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TbIn7Cu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64066600
_cell_length_b 9.46429800
_cell_length_c 9.47543200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.202174741289872,
0.009729581922573774,
9.44641244391225
],
[
1.7124280589710745,
4.406476091976053,
3.2001598621062097
],
[
0.8694282691299674,
2.237241361199885,
5.201661465969244
],
[
3.4567162042058954,
4.340190385540019,
6.324675560924703
],
[
... | [
[
5.1983936679926375,
0,
2.1894785191380963
],
[
2.6022527854332673,
6.696202286699085,
1.0874836329617672
],
[
0,
0,
7.26591118
]
] | [
65,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.075734 | 0 | 0.057153 | 44 | 44 | [
"Cu",
"In",
"Tb"
] |
mp-862259 | mp-862259 | Sc3Al | # generated using pymatgen
data_Sc3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31479981
_cell_length_b 6.31479981
_cell_length_c 5.04770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999801
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31479981
_cell_length_b 6.31479981
_cell_length_c 5.04770800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2619270000000005,
0.9373538748472154,
1.6235444707944933
],
[
1.2619270000000014,
3.5940639464645234,
3.1573966227708796
],
[
1.2619270000000005,
0.9373538748472161,
4.691248959293252
],
[
3.785781000000002,
4.531423290088904,
1.5338552442636568
],
... | [
[
5.047708,
0,
3.090829722615244e-16
],
[
2.093758907508089e-15,
5.46877716493612,
-3.1574000949418517
],
[
0,
0,
6.31479981
]
] | [
21,
21,
21,
21,
21,
21,
13,
13
] | [
1,
1,
1
] | -0.268877 | 0 | 0 | 194 | 194 | [
"Sc",
"Al"
] |
mp-1185233 | mp-1185233 | Li2YIn | # generated using pymatgen
data_Li2YIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85084727
_cell_length_b 4.85084727
_cell_length_c 4.85084727
_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_Li2YIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86013400
_cell_length_b 6.86013400
_cell_length_c 6.86013400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4003189885661307,
0.9901750526393981,
2.4254236350000005
],
[
4.200956965698393,
2.9705251579181953,
7.2762709050000005
],
[
2.8006379771322623,
1.9803501052787962,
4.850847270000001
],
[
0,
0,
0
]
] | [
[
4.200956965698392,
0,
2.4254236350000005
],
[
1.400318988566131,
3.960700210557594,
2.4254236350000005
],
[
0,
0,
4.85084727
]
] | [
3,
3,
39,
49
] | [
1,
1,
1
] | -0.308968 | 0.0479 | 0 | 225 | 225 | [
"In",
"Li",
"Y"
] |
mp-9581 | mp-9581 | Th(CuP)2 | # generated using pymatgen
data_Th(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01772842
_cell_length_b 4.01772842
_cell_length_c 6.48605200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000694
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Th(CuP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01772842
_cell_length_b 4.01772842
_cell_length_c 6.48605200
_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
],
[
4.4343314211110993e-16,
2.3196366659262675,
4.1361553604
],
[
2.008863999274032,
1.1598183329631335,
2.349896639600001
],
[
4.4343314211110993e-16,
2.3196366659262675,
1.7352718660280004
],
[
2.008863999274032,
1.1598183329631335... | [
[
4.017727998548063,
0,
1.1381297127971707e-15
],
[
-2.0088639992740314,
3.479454998889401,
2.460149124698176e-16
],
[
0,
0,
6.486052
]
] | [
90,
29,
29,
15,
15
] | [
1,
1,
1
] | -0.771774 | 0.1655 | 0 | 164 | 164 | [
"Cu",
"P",
"Th"
] |
mp-35475 | mp-35475 | MnV2O4 | # generated using pymatgen
data_MnV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15298158
_cell_length_b 6.15298158
_cell_length_c 6.15298158
_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_MnV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70163000
_cell_length_b 8.70163000
_cell_length_c 8.70163000
_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
],
[
5.328638357297713,
3.767916316935958,
9.22947237
],
[
3.552425571531808,
4.395902369758618,
6.1529815800000005
],
[
5.328638357297713,
1.883958158467979,
6.15298158
],
[
2.6643191786488565,
1.8839581584679794,
4.614736185
]... | [
[
5.328638357297714,
0,
3.0764907899999994
],
[
1.7762127857659031,
5.023888422581277,
3.0764907900000003
],
[
0,
0,
6.152981579999999
]
] | [
25,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.323313 | 0 | 0.052565 | 227 | 227 | [
"Mn",
"O",
"V"
] |
mp-1018936 | mp-1018936 | PrSbTe | # generated using pymatgen
data_PrSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37553300
_cell_length_b 4.37553300
_cell_length_c 9.65727100
_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_PrSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37553300
_cell_length_b 4.37553300
_cell_length_c 9.65727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3396206207534038e-16,
2.1877665,
7.0068522885919995
],
[
2.1877665,
0,
2.6504187114080002
],
[
0,
0,
0
],
[
2.1877665,
2.1877665,
2.6792412415068077e-16
],
[
-1.3396206207534038e-16,
2.1877665,
3.62852643283
],
[
2.1877665,
... | [
[
4.375533,
0,
2.6792412415068077e-16
],
[
-2.6792412415068077e-16,
4.375533,
2.6792412415068077e-16
],
[
0,
0,
9.657271
]
] | [
59,
59,
51,
51,
52,
52
] | [
1,
1,
1
] | -1.391679 | 0 | 0 | 129 | 129 | [
"Pr",
"Sb",
"Te"
] |
mp-16421 | mp-16421 | Zr2CuSb3 | # generated using pymatgen
data_Zr2CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93440900
_cell_length_b 3.93440900
_cell_length_c 8.66758300
_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_Zr2CuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93440900
_cell_length_b 3.93440900
_cell_length_c 8.66758300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2045653470966346e-16,
1.9672045,
6.393313231796001
],
[
1.9672045,
0,
2.2742697682040003
],
[
0,
0,
0
],
[
1.9672044999999998,
1.9672045,
2.4091306941932693e-16
],
[
-1.2045653470966346e-16,
1.9672045,
3.2817722809580006
],
[
1... | [
[
3.934409,
0,
2.4091306941932693e-16
],
[
-2.4091306941932693e-16,
3.934409,
2.4091306941932693e-16
],
[
0,
0,
8.667583
]
] | [
40,
40,
29,
51,
51,
51
] | [
1,
1,
1
] | -0.561474 | 0 | 0.048574 | 115 | 115 | [
"Zr",
"Cu",
"Sb"
] |
mp-1186395 | mp-1186395 | PaHgO3 | # generated using pymatgen
data_PaHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37535900
_cell_length_b 4.37535900
_cell_length_c 4.37535900
_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_PaHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37535900
_cell_length_b 4.37535900
_cell_length_c 4.37535900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1876795,
2.1876795,
2.1876795000000007
],
[
0,
0,
0
],
[
2.1876795,
2.1876795,
2.6791346972352823e-16
],
[
2.1876795,
0,
2.1876795
],
[
-1.3395673486176411e-16,
2.1876795,
2.1876795
]
] | [
[
4.375359,
0,
2.6791346972352823e-16
],
[
-2.6791346972352823e-16,
4.375359,
2.6791346972352823e-16
],
[
0,
0,
4.375359
]
] | [
91,
80,
8,
8,
8
] | [
1,
1,
1
] | -2.806582 | 0 | 0 | 221 | 221 | [
"Hg",
"O",
"Pa"
] |
mp-974724 | mp-974724 | ReClO3 | # generated using pymatgen
data_ReClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34496200
_cell_length_b 5.89070100
_cell_length_c 9.44566743
_cell_angle_alpha 57.37312234
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ReClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89070100
_cell_length_b 9.34496200
_cell_length_c 9.44566743
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.62687766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5571048825286249,
6.1577453914181,
2.5481842381600006
],
[
1.1913671179105358,
5.774960109231269,
7.220665238160001
],
[
4.535677117764149,
1.7973916090148128,
6.7967777618400005
],
[
3.9014148823822365,
2.1801768912016435,
2.1242967618400006
],
[
... | [
[
5.890701,
0,
3.6070140621920565e-16
],
[
-0.7979189997072261,
7.955137000432912,
4.89555829898691e-16
],
[
0,
0,
9.344962
]
] | [
75,
75,
75,
75,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.857843 | 3.5923 | 0 | 14 | 14 | [
"Cl",
"O",
"Re"
] |
mp-755299 | mp-755299 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10281510
_cell_length_b 5.10281510
_cell_length_c 6.31381400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.30715960
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97656600
_cell_length_b 8.27257799
_cell_length_c 6.31381400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8323184611303172,
3.0852419902055286,
4.7353605000000005
],
[
2.667645813556645,
1.7593004212696068,
1.5784535000000002
],
[
0,
0,
0
],
[
0,
0,
3.156907
],
[
0.680873377989571,
1.1197433102763052,
4.7353605
],
[
0.84919900404677... | [
[
5.1028151,
0,
3.1245730894278907e-16
],
[
-1.6028508253130378,
4.844542411475135,
3.1245730894278907e-16
],
[
0,
0,
6.313814
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.766907 | 3.1282 | 0.064316 | 63 | 63 | [
"F",
"Fe",
"Li"
] |
mp-1176636 | mp-1176636 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41096812
_cell_length_b 6.41096812
_cell_length_c 6.47982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.65237871
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56797800
_cell_length_b 10.35025400
_cell_length_c 6.47982600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2325804537357583,
3.0551854991043292,
1.6199565000000005
],
[
6.345322590482463,
0.047999201099096785,
4.8598695
],
[
2.2343183015325816,
3.053914806240818,
4.8598695
],
[
-1.8784238352141236,
6.06110110424605,
1.6199565000000005
],
[
-0.972034... | [
[
6.410968120000001,
0,
3.9255857937968625e-16
],
[
-1.9440693647316603,
6.109100305345147,
3.925585793796862e-16
],
[
0,
0,
6.479826
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.971859 | 3.5585 | 0.075513 | 63 | 63 | [
"F",
"Li",
"Mn"
] |
mp-1222990 | mp-1222990 | La4Mg | # generated using pymatgen
data_La4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81214524
_cell_length_b 3.81214524
_cell_length_c 12.21842655
_cell_angle_alpha 98.96683603
_cell_angle_beta 98.96683603
_cell_angle_gamma 90.05035358
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La4Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81214524
_cell_length_b 3.81214524
_cell_length_c 23.83527701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.162251901685492,
2.214972122967188,
1.460237878658739
],
[
0.7124041525522995,
0.7297740549837781,
4.50692616068826
],
[
2.96230145774909,
3.034528559611682,
6.521640540549244
],
[
1.5124537086158965,
1.5493304916282724,
9.568328822578763
],
[
... | [
[
3.7653948959057977,
0,
-0.5951912371173012
],
[
-0.09068928560440807,
3.76430261459546,
-0.5951912382428037
],
[
0,
0,
12.21894917659761
]
] | [
57,
57,
57,
57,
12
] | [
1,
1,
1
] | -0.023603 | 0 | 0.02045 | 139 | 139 | [
"La",
"Mg"
] |
mp-1222835 | mp-1222835 | LaGe2IrRu | # generated using pymatgen
data_LaGe2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01006786
_cell_length_b 6.01006786
_cell_length_c 6.01006786
_cell_angle_alpha 138.24490934
_cell_angle_beta 138.24490934
_cell_angle_gamma 60.52811495
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LaGe2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28363800
_cell_length_b 4.28363800
_cell_length_c 10.38193400
_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
],
[
2.1557883171559244,
2.4959577034031595,
-0.35797066062758814
],
[
1.2643498299433746,
1.4638560162562517,
3.3149025235825405
],
[
0.5639074260330237,
2.9698602897445583,
1.4784659315387034
],
[
2.8562307210662756,
0.9899534299148... | [
[
4.002392368582901,
0,
-1.5265679986449783
],
[
-0.582254221483602,
3.959813719659411,
-1.5265679984000695
],
[
0,
0,
6.01006786
]
] | [
57,
32,
32,
77,
44
] | [
1,
1,
1
] | -0.766264 | 0 | 0 | 119 | 119 | [
"Ge",
"Ir",
"La",
"Ru"
] |
mp-1179094 | mp-1179094 | SrH2 | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12805023
_cell_length_b 4.12805023
_cell_length_c 5.73083700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.59901802
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09061800
_cell_length_b 7.17147399
_cell_length_c 5.73083700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
2.045308997839258,
1.1618146440865076,
1.432709250000001
],
[
-3.7223770016499966e-16,
2.4239223519522186,
4.298127750000001
],
[
-1.4738397444105075e-17,
2.3787994375940675,
1.4327092500000005
],
[
2.0453089978392573,
1.2069375584446589,
4.2981277500000... | [
[
4.090617995678516,
0,
1.1587777684967722e-15
],
[
-2.045308997839258,
3.585736996038726,
2.527701750444498e-16
],
[
0,
0,
5.730837
]
] | [
38,
38,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.608498 | 1.5265 | 0.044132 | 63 | 63 | [
"H",
"Sr"
] |
mp-17757 | mp-17757 | Sr5Ge3 | # generated using pymatgen
data_Sr5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85454090
_cell_length_b 9.85454090
_cell_length_c 9.85454090
_cell_angle_alpha 130.99076733
_cell_angle_beta 130.99076733
_cell_angle_gamma 71.82774822
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17466800
_cell_length_b 8.17466800
_cell_length_c 15.96237800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.5516235926998798,
3.9110469562122807,
5.1299271663175094
],
[
2.945979402602553,
4.954196539986509,
2.9485371994247553
],
[
1.2875518135456279,
0.27303295108481546,
6.339116101736609
],
[
2.9468729704562806,
2.321831470268419,
0.12484589630108198
],... | [
[
7.438358129056658,
0,
-3.3905789015275576
],
[
-1.545505755997825,
7.276028010254929,
-3.3905789027466056
],
[
0,
0,
9.8545409
]
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.552584 | 0 | 0.001813 | 140 | 140 | [
"Ge",
"Sr"
] |
mp-1218202 | mp-1218202 | SrLaCuO4 | # generated using pymatgen
data_SrLaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85344872
_cell_length_b 6.85344872
_cell_length_c 6.85344872
_cell_angle_alpha 147.20173762
_cell_angle_beta 147.20173762
_cell_angle_gamma 47.06516933
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86982600
_cell_length_b 3.86982600
_cell_length_c 12.56693801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1688525390848317,
2.365591308049562,
0.516092616543574
],
[
1.2214982328704733,
1.3323015513519292,
4.150527321443583
],
[
0.006493489258193879,
0.007082520121251921,
0.022064219048683657
],
[
3.5327823831186866,
1.828669710867971,
5.150588131546069
... | [
[
3.7123947304262455,
0,
-1.0925560179400258
],
[
-0.3215387209255253,
3.698443927546695,
-1.0925560180476206
],
[
0,
0,
6.85344872
]
] | [
38,
57,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.633394 | 0 | 0.011449 | 107 | 107 | [
"Cu",
"La",
"O",
"Sr"
] |
mp-1079352 | mp-1079352 | SrRuO3 | # generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36079374
_cell_length_b 5.36079374
_cell_length_c 7.47387800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.55919477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrRuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26335400
_cell_length_b 10.21288200
_cell_length_c 7.47387800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.184910758759253e-15,
2.5516579292363835,
5.6054085
],
[
1.6316770000875185,
2.5547830711286057,
1.868469500000001
],
[
0,
0,
3.736939
],
[
0,
0,
0
],
[
1.6316770000875194,
4.554261109231522,
5.605408500000001
],
[
5.178608600046... | [
[
3.2633540001750356,
0,
9.244329512393397e-16
],
[
-1.6316770000875163,
5.106441000364989,
3.282539447290084e-16
],
[
0,
0,
7.473878
]
] | [
38,
38,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.148193 | 0 | 0.043008 | 63 | 63 | [
"O",
"Ru",
"Sr"
] |
mp-31284 | mp-31284 | NaSn5 | # generated using pymatgen
data_NaSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41304000
_cell_length_b 6.41304000
_cell_length_c 8.98792100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41304000
_cell_length_b 6.41304000
_cell_length_c 8.98792100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.20652,
0,
7.138530423356
],
[
-1.9634272272009853e-16,
3.20652,
1.8493905766440002
],
[
2.196517504319999,
5.40303750432,
1.6427672607750003
],
[
5.40303750432,
4.21652249568,
7.345153739225
],
[
1.0100024956799998,
2.1965175043199996,
... | [
[
6.41304,
0,
3.9268544544019706e-16
],
[
-3.9268544544019706e-16,
6.41304,
3.9268544544019706e-16
],
[
0,
0,
8.987921
]
] | [
11,
11,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.061404 | 0 | 0.016393 | 113 | 113 | [
"Na",
"Sn"
] |
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