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-1184567 | mp-1184567 | Hf2TcIr | # generated using pymatgen
data_Hf2TcIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61886675
_cell_length_b 4.61886675
_cell_length_c 4.61886675
_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_Hf2TcIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53206400
_cell_length_b 6.53206400
_cell_length_c 6.53206400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.000055942195267,
2.8284666818518183,
6.928300125
],
[
1.3333519807317558,
0.9428222272839394,
2.3094333750000002
],
[
0,
0,
0
],
[
2.6667039614635115,
1.8856444545678783,
4.61886675
]
] | [
[
4.000055942195267,
0,
2.3094333750000002
],
[
1.333351980731756,
3.7712889091357575,
2.3094333750000002
],
[
0,
0,
4.61886675
]
] | [
72,
72,
43,
77
] | [
1,
1,
1
] | -0.860105 | 0 | 0 | 225 | 225 | [
"Hf",
"Ir",
"Tc"
] |
mp-755144 | mp-755144 | NaLiO | # generated using pymatgen
data_NaLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35270774
_cell_length_b 3.35270774
_cell_length_c 6.73476300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999488
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35270774
_cell_length_b 3.35270774
_cell_length_c 6.73476300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.3673815
],
[
6.203756026412642e-17,
1.935686666269667,
5.051072250000001
],
[
1.6763539997309667,
0.9678433331348335,
1.6836907500000016
],
[
6.203756026412642e-17,
1.935686666269667,
1.6836907500000011
],
[
1... | [
[
3.3527079994619338,
0,
9.497448791703564e-16
],
[
-1.6763539997309667,
2.9035299994045007,
2.0529414011337785e-16
],
[
0,
0,
6.734763
]
] | [
11,
11,
3,
3,
8,
8
] | [
1,
1,
1
] | -1.680763 | 2.879 | 0.069291 | 194 | 194 | [
"Na",
"Li",
"O"
] |
mp-5292 | mp-5292 | Ca(SiNi)2 | # generated using pymatgen
data_Ca(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58626135
_cell_length_b 5.58626135
_cell_length_c 5.58626135
_cell_angle_alpha 138.17059035
_cell_angle_beta 138.17059035
_cell_angle_gamma 60.64183181
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98834200
_cell_length_b 3.98834200
_cell_length_c 9.64424801
_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
],
[
2.0027391659800196,
2.32010300647117,
-0.34564209198375845
],
[
1.1787267641997408,
1.3655135705550663,
3.0844047419333074
],
[
2.658147315260211,
0.9214041442565591,
1.369381325058788
],
[
0.5233186149195495,
2.7642124327696767,... | [
[
3.725561665430542,
0,
-1.4237493498571978
],
[
-0.5440957352507814,
3.6856165770262357,
-1.4237493501932543
],
[
0,
0,
5.58626135
]
] | [
20,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.616682 | 0 | 0 | 139 | 139 | [
"Ca",
"Si",
"Ni"
] |
mp-1214394 | mp-1214394 | Ce3In4Ge | # generated using pymatgen
data_Ce3In4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25080483
_cell_length_b 8.25080483
_cell_length_c 8.25080483
_cell_angle_alpha 119.35114022
_cell_angle_beta 119.35114022
_cell_angle_gamma 91.12758091
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce3In4Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33159200
_cell_length_b 8.33159200
_cell_length_c 11.55301999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.34531155720760326,
2.2757330829937774,
6.147508239896394
],
[
2.8058480873023846,
4.481916437126478,
-2.103288501796235
],
[
-0.36301071947599184,
5.654564600703426,
3.3142510272390484
],
[
2.8235472495707734,
1.1030849194168304,
0.7299687108611113
... | [
[
7.191666500618387,
0,
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],
[
-4.7311299705236065,
6.757649520120256,
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],
[
0,
0,
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]
] | [
58,
58,
58,
58,
58,
58,
49,
49,
49,
49,
49,
49,
49,
49,
32,
32
] | [
1,
1,
1
] | -0.452032 | 0 | 0.024618 | 140 | 140 | [
"Ce",
"Ge",
"In"
] |
mp-1030577 | mp-1030577 | Te6Mo3WSe2 | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49704988
_cell_length_b 3.49704988
_cell_length_c 39.56878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999773
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Te6Mo3WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49704988
_cell_length_b 3.49704988
_cell_length_c 39.56878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.7485249999937056,
1.0095113332479804,
26.587930546296
],
[
1.7485249999937056,
1.0095113332479804,
11.709868414356
],
[
6.847467037834006e-16,
2.0190226664959607,
22.816589793228
],
[
6.847467037834006e-16,
2.0190226664959607,
19.154102775948
],
[
... | [
[
3.4970499999874107,
0,
9.906336400974271e-16
],
[
-1.748524999993705,
3.0285339997439404,
2.141325471000318e-16
],
[
0,
0,
39.568788
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
42,
74,
34,
34
] | [
1,
1,
1
] | -0.594405 | 0.9808 | 0.065487 | 156 | 156 | [
"Mo",
"Se",
"Te",
"W"
] |
mp-1212221 | mp-1212221 | Ho5BiPd2 | # generated using pymatgen
data_Ho5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82848445
_cell_length_b 8.82848445
_cell_length_c 8.82848445
_cell_angle_alpha 127.60491197
_cell_angle_beta 127.60491197
_cell_angle_gamma 77.26593481
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79497600
_cell_length_b 7.79497600
_cell_length_c 13.79294200
_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
],
[
2.650572115201933,
3.3931172479623006,
-3.4412277211678988
],
[
3.9010229444559417,
6.674003749831001,
-3.6573046841938437
],
[
1.4001212859479228,
0.11223074609360054,
5.603333691858048
],
[
2.880608943182423,
2.007469957411937,... | [
[
6.994254971651576,
0,
-3.4412277217006024
],
[
-1.6931107412477115,
6.786234495924601,
-3.441227720635194
],
[
0,
0,
8.82848445
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.699363 | 0 | 0 | 140 | 140 | [
"Bi",
"Ho",
"Pd"
] |
mp-998333 | mp-998333 | CsCaI3 | # generated using pymatgen
data_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23463262
_cell_length_b 6.23463262
_cell_length_c 6.23149910
_cell_angle_alpha 89.99261412
_cell_angle_beta 89.99261412
_cell_angle_gamma 89.99760864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81728601
_cell_length_b 8.81691801
_cell_length_c 6.23149910
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01044499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.013391150661088107,
6.233566440604535,
6.233828291490106
],
[
3.2247310443931165,
3.0848837227948405,
3.085428147356654
],
[
3.19860867233001,
6.227718355260654,
3.0943030901407447
],
[
0.10216812761458871,
3.163228115578643,
3.163373286320101
],
[... | [
[
6.231499048224801,
0,
0.0008032896111434467
],
[
0.0008036600095355029,
6.234632562772769,
0.000260215519964801
],
[
0,
0,
6.23463262
]
] | [
55,
20,
53,
53,
53
] | [
1,
1,
1
] | -1.822717 | 3.9901 | 0.020803 | 8 | 8 | [
"Ca",
"Cs",
"I"
] |
mp-1219246 | mp-1219246 | Sm2Mn2Al2Fe13 | # generated using pymatgen
data_Sm2Mn2Al2Fe13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43767605
_cell_length_b 6.43767605
_cell_length_c 6.42126764
_cell_angle_alpha 82.18301958
_cell_angle_beta 82.18301958
_cell_angle_gamma 82.26804994
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sm2Mn2Al2Fe13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69736600
_cell_length_b 8.46969800
_cell_length_c 6.42126764
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.40364013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.6256694447157765,
4.1217235830673005,
5.320147876103665
],
[
2.5008199664690385,
2.2114001424901515,
2.8569965949252123
],
[
6.744043953930357,
3.166561862778726,
7.74408596157934
],
[
6.3615984966759,
0,
4.092189427129802
],
[
6.38158636331989... | [
[
6.3615984966759,
0,
0.8733514021298022
],
[
0.7648909145089134,
6.333123725557452,
0.8661170188990741
],
[
0,
0,
6.43767605
]
] | [
62,
62,
25,
25,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.034573 | 0 | 0.056335 | 12 | 12 | [
"Al",
"Fe",
"Mn",
"Sm"
] |
mp-1239304 | mp-1239304 | Ba2YAg3O8 | # generated using pymatgen
data_Ba2YAg3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11503900
_cell_length_b 4.11513300
_cell_length_c 12.54379400
_cell_angle_alpha 90.00005525
_cell_angle_beta 89.99998151
_cell_angle_gamma 89.99997215
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2YAg3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11508600
_cell_length_b 4.11508600
_cell_length_c 12.54379400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0575716152398207,
2.0575194999996502,
10.56901064666711
],
[
2.057567500106821,
2.0575194999996502,
1.975934742147077
],
[
2.057567500106821,
2.0575194999996502,
6.2710176143050775
],
[
0,
0,
8.084174181944
],
[
2.000215555431595e-12,
0.000... | [
[
4.115132999998087,
0,
-0.000003968199755773738
],
[
0.000002000215555152009,
4.1150389999993005,
0.0000013279699103864568
],
[
0,
0,
12.543794
]
] | [
56,
56,
39,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.759982 | 0 | 0.056107 | 123 | 123 | [
"Ag",
"Ba",
"O",
"Y"
] |
mp-30964 | mp-30964 | Dy2Zn17 | # generated using pymatgen
data_Dy2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79974284
_cell_length_b 6.79974284
_cell_length_c 6.79974251
_cell_angle_alpha 82.51177744
_cell_angle_beta 82.51177744
_cell_angle_gamma 82.51179102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy2Zn17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96781528
_cell_length_b 8.96781528
_cell_length_c 13.22359220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.517957675080872,
2.242601792606353,
2.8705857453854353
],
[
5.001094618987913,
4.454190738998843,
5.701474280789656
],
[
4.873398553877741,
4.340459111434592,
2.2497785800930035
],
[
4.495466014994998,
1.0843982210577665,
5.125033963277861
],
[
... | [
[
6.741752394266346,
0,
0.8861587580875452
],
[
0.7772998998024382,
6.696792531605196,
0.8861587580875452
],
[
0,
0,
6.79974251
]
] | [
66,
66,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.244135 | 0 | 0 | 166 | 166 | [
"Dy",
"Zn"
] |
mp-8771 | mp-8771 | Lu2(NiB2)3 | # generated using pymatgen
data_Lu2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73390770
_cell_length_b 5.73390770
_cell_length_c 3.43014600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.55118068
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Lu2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63238600
_cell_length_b 8.55905800
_cell_length_c 3.43014600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4301459999999997,
4.127654452112354,
1.1051017332419617
],
[
3.430146,
1.5688127692229696,
3.9746204362152993
],
[
-2.6904015836557625e-16,
4.393759221889813,
3.918055745690588
],
[
-7.976785908722986e-17,
1.3027079994455113,
1.1616664237666725
],
... | [
[
3.430146,
0,
2.1003586597540485e-16
],
[
-3.488080174528061e-16,
5.6964672213353245,
-0.6541855305427389
],
[
0,
0,
5.7339077
]
] | [
71,
71,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.598435 | 0 | 0 | 65 | 65 | [
"Lu",
"Ni",
"B"
] |
mp-4997 | mp-4997 | ZrGeS | # generated using pymatgen
data_ZrGeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65605400
_cell_length_b 3.65605400
_cell_length_c 8.10889100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrGeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65605400
_cell_length_b 3.65605400
_cell_length_c 8.10889100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
-1.1193437071524695e-16,
1.828027,
5.88000013083
],
[
1.828027,
0,
2.2288908691700002
],
[
1.8280269999999998,
1.828027,
2.238687414304939e-16
],
[
0,
0,
0
],
[
-1.1193437071524695e-16,
1.828027,
3.0745590026690004
],
[
1.828027,
... | [
[
3.656054,
0,
2.238687414304939e-16
],
[
-2.238687414304939e-16,
3.656054,
2.238687414304939e-16
],
[
0,
0,
8.108891
]
] | [
40,
40,
32,
32,
16,
16
] | [
1,
1,
1
] | -1.303936 | 0 | 0 | 129 | 129 | [
"Zr",
"Ge",
"S"
] |
mp-862549 | mp-862549 | LiAcTl2 | # generated using pymatgen
data_LiAcTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53029486
_cell_length_b 5.53029486
_cell_length_c 5.53029486
_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_LiAcTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82101799
_cell_length_b 7.82101799
_cell_length_c 7.82101799
_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
],
[
3.192917226119003,
2.2577334223560874,
5.530294859999998
],
[
4.789375839178505,
3.386600133534132,
8.295442289999999
],
[
1.596458613059501,
1.1288667111780424,
2.7651474299999976
]
] | [
[
4.789375839178505,
0,
2.7651474300000003
],
[
1.5964586130595015,
4.515466844712176,
2.76514743
],
[
0,
0,
5.530294859999999
]
] | [
3,
89,
81,
81
] | [
1,
1,
1
] | -0.311953 | 0 | 0 | 225 | 225 | [
"Li",
"Ac",
"Tl"
] |
mp-20168 | mp-20168 | Cr2FeO4 | # generated using pymatgen
data_Cr2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99027738
_cell_length_b 5.99027147
_cell_length_c 6.05395111
_cell_angle_alpha 60.54306307
_cell_angle_beta 60.54329245
_cell_angle_gamma 90.36359174
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53905620
_cell_length_b 8.53905620
_cell_length_c 8.53905620
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7535069482166001,
2.4603940346948074,
3.107242838189446
],
[
1.7588250243038939,
2.4678328044117714,
0.08108453081388259
],
[
4.363055548186837,
2.4657377234775697,
-4.413322914884104
],
[
2.607223575432698,
0.00007887363516999656,
1.5496973792488422
... | [
[
5.216463134671582,
0,
-2.9448150118389433
],
[
-1.7060521109783555,
4.929602198119855,
-2.944785331261711
],
[
0,
0,
6.051959991089875
]
] | [
24,
24,
24,
24,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.177602 | 0 | 0.002787 | 227 | 227 | [
"Cr",
"Fe",
"O"
] |
mp-1221920 | mp-1221920 | Mn2FeCoP2 | # generated using pymatgen
data_Mn2FeCoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50383000
_cell_length_b 5.80346400
_cell_length_c 6.66619000
_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_Mn2FeCoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50383000
_cell_length_b 5.80346400
_cell_length_c 6.66619000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7519149999999997,
3.063799535664,
3.86091059182
],
[
1.751915,
0.162067535664,
2.80527940818
],
[
-1.6738187210569254e-16,
2.7335534167440003,
6.136114569770001
],
[
-3.4506171239486493e-16,
5.635285416744,
0.5300754302300004
],
[
-1.2603328575... | [
[
3.50383,
0,
2.1454770971282352e-16
],
[
-3.5535968057834477e-16,
5.803464,
3.5535968057834477e-16
],
[
0,
0,
6.66619
]
] | [
25,
25,
25,
25,
26,
26,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.596584 | 0 | 0.003095 | 26 | 26 | [
"Co",
"Fe",
"Mn",
"P"
] |
mp-1309719 | mp-1309719 | CaLaCrSnO6 | # generated using pymatgen
data_CaLaCrSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59499756
_cell_length_b 5.68928700
_cell_length_c 7.96452780
_cell_angle_alpha 89.99985747
_cell_angle_beta 89.76834304
_cell_angle_gamma 89.99985763
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaCrSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59499756
_cell_length_b 5.68928700
_cell_length_c 9.71480116
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.93245445
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.727383151834836,
2.5816391405481065,
5.980192469575385
],
[
5.524842137934025,
0.2629417772773813,
2.00924943638812
],
[
0.060612436293194426,
5.460281819642385,
5.97720662598183
],
[
2.8580432794925414,
3.073642991018078,
2.006247381619057
],
[
... | [
[
5.594951828572811,
0,
0.022621502065866324
],
[
0.000014079777110560684,
5.689286999964975,
0.000014152771513418298
],
[
0,
0,
7.9645278
]
] | [
20,
20,
57,
57,
24,
24,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.907153 | 2.3708 | 0.035585 | 7 | 7 | [
"Ca",
"Cr",
"La",
"O",
"Sn"
] |
mp-1190081 | mp-1190081 | Ce4SiRh12 | # generated using pymatgen
data_Ce4SiRh12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20584751
_cell_length_b 7.20584751
_cell_length_c 7.20584751
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ce4SiRh12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32059600
_cell_length_b 8.32059600
_cell_length_c 8.32059600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6984345465018509,
2.941774927219265,
1.2009745847337623
],
[
5.095303639505553,
2.9417749272192646,
3.6029237542012877
],
[
2.938174989282218e-17,
5.089068361836776e-17,
3.602923755
],
[
-4.440892098500626e-16,
5.88354985443853,
3.602923755
],
[
... | [
[
6.793738186007404,
0,
-2.40194917106495
],
[
-3.3968690930037027,
5.88354985443853,
-2.401949169467525
],
[
0,
0,
7.20584751
]
] | [
58,
58,
58,
58,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.723558 | 0 | 0 | 229 | 229 | [
"Ce",
"Rh",
"Si"
] |
mp-38006 | mp-38006 | Ni2SbTe | # generated using pymatgen
data_Ni2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99296737
_cell_length_b 3.99296737
_cell_length_c 5.21598200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998960
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni2SbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99296737
_cell_length_b 3.99296737
_cell_length_c 5.21598200
_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,
1.314427464
],
[
0,
0,
3.9015545360000004
],
[
-1.406022261495638e-15,
2.305340665138141,
2.6079910000000006
],
[
1.9964839988391299,
1.1526703325690704,
8.355767620764974e-16
]
] | [
[
3.992967997678261,
0,
1.1311157753954878e-15
],
[
-1.9964839988391332,
3.4580109977072113,
2.4449873543851625e-16
],
[
0,
0,
5.215982
]
] | [
28,
28,
51,
52
] | [
1,
1,
1
] | -0.381066 | 0 | 0.009936 | 187 | 187 | [
"Ni",
"Sb",
"Te"
] |
mp-1113681 | mp-1113681 | Rb2PrAgF6 | # generated using pymatgen
data_Rb2PrAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72625426
_cell_length_b 6.72625426
_cell_length_c 6.72625426
_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_Rb2PrAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51236000
_cell_length_b 9.51236000
_cell_length_c 9.51236000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.941702353824431,
1.3729909014351382,
3.363127129999999
],
[
5.8251070614733,
4.118972704305413,
10.08938139
],
[
0,
0,
0
],
[
3.883404707648867,
2.7459818028702765,
6.726254259999999
],
[
5.894309333363601,
4.167906100032561,
6.72625425... | [
[
5.8251070614733,
0,
3.3631271299999987
],
[
1.9417023538244331,
5.49196360574055,
3.36312713
],
[
0,
0,
6.726254259999999
]
] | [
37,
37,
59,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.117683 | 2.8478 | 0.076981 | 225 | 225 | [
"Ag",
"F",
"Pr",
"Rb"
] |
mp-753378 | mp-753378 | TaGaO4 | # generated using pymatgen
data_TaGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67097900
_cell_length_b 5.00790100
_cell_length_c 5.65089300
_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_TaGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67097900
_cell_length_b 5.00790100
_cell_length_c 5.65089300
_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,
4.634105218938
],
[
2.3354895,
0,
1.8086587189380001
],
[
-1.5332274825242075e-16,
2.5039505,
0.9591938796060002
],
[
2.3354895,
2.5039505,
3.784640379606
],
[
3.611820498813,
0.843510812836,
0.6520734959490002
],
[
3.609653... | [
[
4.670979,
0,
2.860149740617252e-16
],
[
-3.066454965048415e-16,
5.007901,
3.066454965048415e-16
],
[
0,
0,
5.650893
]
] | [
73,
73,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.858524 | 3.3885 | 0.032641 | 30 | 30 | [
"Ga",
"O",
"Ta"
] |
mp-1222630 | mp-1222630 | Li3FeIrO5 | # generated using pymatgen
data_Li3FeIrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18168200
_cell_length_b 5.98694538
_cell_length_c 6.68295165
_cell_angle_alpha 103.85439340
_cell_angle_beta 97.44273865
_cell_angle_gamma 106.94260210
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3FeIrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18168200
_cell_length_b 5.98694538
_cell_length_c 6.68295165
_cell_angle_alpha 103.85439340
_cell_angle_beta 97.44273865
_cell_angle_gamma 106.94260210
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.3992261721646182,
1.6358703271925918,
1.3774050660100599
],
[
-0.7661050224777808,
4.931025469681099,
4.588817791455571
],
[
-0.9733907579119933,
2.738536620271786,
2.624672952783561
],
[
3.957348871924066,
0.5460477708624725,
-0.010682504817633356
]... | [
[
5.138025365270272,
0,
-0.6712106189291837
],
[
-1.9467815158239865,
5.477073240543572,
-1.4336057444328785
],
[
0,
0,
6.68295165
]
] | [
3,
3,
3,
3,
3,
3,
26,
26,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.803866 | 0 | 0.01472 | 2 | 2 | [
"Fe",
"Ir",
"Li",
"O"
] |
mp-570112 | mp-570112 | Cr3C2 | # generated using pymatgen
data_Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82156599
_cell_length_b 4.82156599
_cell_length_c 6.91668800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.04819735
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81550000
_cell_length_b 9.22295799
_cell_length_c 6.91668800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.9798554078459827e-16,
3.699476018464307,
1.7291720000000006
],
[
-2.4759088956813986e-17,
1.3235129179630458,
0.4842511602559999
],
[
1.4077499987949382,
0.9120029782153406,
5.1875160000000005
],
[
1.4077499987949385,
3.287966078716602,
6.4324368397440... | [
[
2.815499997589876,
0,
7.975662376336618e-16
],
[
-1.407749998794938,
4.611478996679648,
2.9523576782656195e-16
],
[
0,
0,
6.916688
]
] | [
24,
24,
24,
24,
24,
24,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.06986 | 0 | 0.030407 | 63 | 63 | [
"Cr",
"C"
] |
mp-1226472 | mp-1226472 | CeZr2O6 | # generated using pymatgen
data_CeZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73605949
_cell_length_b 5.24532000
_cell_length_c 6.42207559
_cell_angle_alpha 65.89676569
_cell_angle_beta 73.08957241
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73605949
_cell_length_b 5.24532000
_cell_length_c 11.11308675
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.9677429864935646,
1.5703228204579183,
3.183134346763533
],
[
1.955527918310465,
3.173167007174081,
0.010115777112528587
],
[
1.306634858644905,
3.5007286972212084,
-2.1242461498826817
],
[
2.9026858793665755,
0.4031302264911340... | [
[
3.574514749552757,
0,
-1.086731253829047
],
[
-0.6512438447487264,
4.743489827631998,
-2.142094211800373
],
[
0,
0,
6.422075589505481
]
] | [
58,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.780816 | 1.9623 | 0.071083 | 71 | 71 | [
"Ce",
"O",
"Zr"
] |
mp-5161 | mp-5161 | Sm(GeRh)2 | # generated using pymatgen
data_Sm(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01773081
_cell_length_b 6.01773081
_cell_length_c 6.01773081
_cell_angle_alpha 139.46411878
_cell_angle_beta 139.46411878
_cell_angle_gamma 58.66786888
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16921400
_cell_length_b 4.16921400
_cell_length_c 10.49226599
_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
],
[
2.1041994372846324,
2.41368371583441,
-0.31954390083198003
],
[
1.273539196890914,
1.460850509958874,
3.44875312266065
],
[
2.799968864353863,
0.9686335564483209,
1.5646046110890754
],
[
0.5777697698216829,
2.905900669344963,
... | [
[
3.9110684116199534,
0,
-1.444260793736184
],
[
-0.5333297774444072,
3.8745342257932838,
-1.4442607944351455
],
[
0,
0,
6.01773081
]
] | [
62,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.894416 | 0 | 0 | 139 | 139 | [
"Ge",
"Rh",
"Sm"
] |
mp-567932 | mp-567932 | LaMg4Cu | # generated using pymatgen
data_LaMg4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33366353
_cell_length_b 10.33366353
_cell_length_c 4.53365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999702
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaMg4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33366353
_cell_length_b 10.33366353
_cell_length_c 4.53365400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.533654,
1.5411285884176383e-16,
4.21128823204443
],
[
2.0299579287978662e-15,
5.302132698746694,
3.061187373209567
],
[
4.533654000000002,
3.647082701125188,
-2.105644305709942
],
[
2.266827000000002,
4.284266837596066,
0.5777187373117536
],
[
... | [
[
4.533654,
0,
2.7760624297707973e-16
],
[
3.426268595990451e-15,
8.949215399871882,
-5.166832230455948
],
[
0,
0,
10.33366353
]
] | [
57,
57,
57,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
29,
29,
29
] | [
1,
1,
1
] | -0.132278 | 0 | 0.001523 | 189 | 189 | [
"Cu",
"La",
"Mg"
] |
mp-3328 | mp-3328 | Ho2Al3Si2 | # generated using pymatgen
data_Ho2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46722788
_cell_length_b 5.46722788
_cell_length_c 6.61284408
_cell_angle_alpha 79.85679108
_cell_angle_beta 79.85679108
_cell_angle_gamma 43.16371258
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2Al3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16787400
_cell_length_b 4.02202200
_cell_length_c 6.61284408
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.91697972
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-8.932693547359952e-16,
3.7946463904344667,
3.7446581503564427
],
[
2.0110110010984537,
1.1972847269078506,
1.905357198757427
],
[
2.0110110010984537,
1.943708219159578,
5.354960838428788
],
[
0,
0,
0
],
[
-6.80607353309488e-16,
3.04822289818... | [
[
4.022022002196908,
0,
2.462778185545336e-16
],
[
-2.0110110010984545,
4.991931117342317,
-0.96282873088613
],
[
0,
0,
6.61284408
]
] | [
67,
67,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.522853 | 0 | 0 | 12 | 12 | [
"Al",
"Ho",
"Si"
] |
mp-20193 | mp-20193 | DyCo3B2 | # generated using pymatgen
data_DyCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99603009
_cell_length_b 4.99603009
_cell_length_c 3.02887100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000117
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99603009
_cell_length_b 4.99603009
_cell_length_c 3.02887100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.514435500000001,
2.1633444625005533,
1.2490075666762557
],
[
1.514435500000001,
2.1633444625005533,
3.747022611676255
],
[
1.5144355,
8.370912314742816e-17,
2.4980150449999994
],
[
3.028871000000001,
2.8844592833340714,
5.8... | [
[
3.028871,
0,
1.8546485875901214e-16
],
[
1.6565025788253129e-15,
4.326688925001107,
-2.4980149566474874
],
[
0,
0,
4.996030089999999
]
] | [
66,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.496772 | 0 | 0 | 191 | 191 | [
"Dy",
"Co",
"B"
] |
mp-754870 | mp-754870 | Li2RhO3 | # generated using pymatgen
data_Li2RhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15389046
_cell_length_b 5.15389046
_cell_length_c 5.15584525
_cell_angle_alpha 80.53149557
_cell_angle_beta 80.53149557
_cell_angle_gamma 120.07167370
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2RhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14830600
_cell_length_b 8.93002200
_cell_length_c 5.15584525
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.23040323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.861039422488741,
4.4650109980819614,
1.6956858128070025
],
[
4.861039422488741,
1.4502980823309939,
1.6956858128070025
],
[
2.4305197112443704,
3.014712915750967,
0.8478429064035012
],
[
0,
0,
2.577922625
],
[
4.861039422488741,
2.977876575... | [
[
4.861039422488741,
0,
1.695685812807002
],
[
2.430519711244371,
4.4650109980819614,
0.8478429064035015
],
[
0,
0,
5.15584525
]
] | [
3,
3,
3,
3,
45,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.755058 | 0 | 0 | 12 | 12 | [
"Li",
"O",
"Rh"
] |
mp-1103889 | mp-1103889 | Eu(AlS2)2 | # generated using pymatgen
data_Eu(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00551262
_cell_length_b 6.00551262
_cell_length_c 10.50798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.54031361
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95640000
_cell_length_b 10.43005400
_cell_length_c 10.50798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.978199999280422,
2.1778532393582653e-16,
2.626995000000001
],
[
2.978199999280422,
2.1778532393582653e-16,
7.880985000000001
],
[
-0.008407458597969533,
2.495072302051923,
5.253990000000001
],
[
2.986607457878391,
2.7199546962737196,
5.253990000000002
... | [
[
5.956399998560845,
0,
1.687310794089842e-15
],
[
-2.978199999280423,
5.215026998325642,
3.6773159036610174e-16
],
[
0,
0,
10.50798
]
] | [
63,
63,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.713223 | 1.0804 | 0 | 66 | 66 | [
"Al",
"Eu",
"S"
] |
mp-37784 | mp-37784 | La(Mo3Se4)2 | # generated using pymatgen
data_La(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84882661
_cell_length_b 6.84882661
_cell_length_c 6.84882641
_cell_angle_alpha 88.63767065
_cell_angle_beta 88.63767065
_cell_angle_gamma 88.63766374
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56987223
_cell_length_b 9.56987223
_cell_length_c 12.14127084
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
3.8823935405119547,
1.6250271783000243,
3.025902006571908
],
[
2.9842792753638996,
3.8436086725364356,
1.7862046315596327
],
[
1.6926957196613233,
2.8942147349290988,
3.9532363206825503
],
[
5.313199599578299,
3.9508294445640146,... | [
[
6.846890702170001,
0,
0.16283011509567213
],
[
0.15900461706962035,
6.845044179493114,
0.16283011509567213
],
[
0,
0,
6.84882641
]
] | [
57,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.001047 | 0 | 0.026523 | 148 | 148 | [
"La",
"Mo",
"Se"
] |
mp-16766 | mp-16766 | LaAl2Ag3 | # generated using pymatgen
data_LaAl2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80820964
_cell_length_b 5.80820964
_cell_length_c 4.26529900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999595
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaAl2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80820964
_cell_length_b 5.80820964
_cell_length_c 4.26529900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.2838613298665311e-15,
3.3533715360164877,
-2.3703585909609787e-7
],
[
4.265299000000001,
1.6766857680082439,
2.9041047014820713
],
[
2.1326495000000008,
2.5150286520123655,
1.452052232223106
],
[
2.1326495000000008,
2.515028652... | [
[
4.265299,
0,
2.611742383878203e-16
],
[
1.9257919947997963e-15,
5.030057304024731,
-2.9041051755537888
],
[
0,
0,
5.80820964
]
] | [
57,
13,
13,
47,
47,
47
] | [
1,
1,
1
] | -0.271607 | 0 | 0.068215 | 191 | 191 | [
"La",
"Al",
"Ag"
] |
mp-1216415 | mp-1216415 | VCr3GaSe8 | # generated using pymatgen
data_VCr3GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34164165
_cell_length_b 7.34164165
_cell_length_c 7.34164103
_cell_angle_alpha 60.56719461
_cell_angle_beta 60.56719461
_cell_angle_gamma 60.56719090
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VCr3GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40449205
_cell_length_b 7.40449205
_cell_length_c 17.90580307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.162649093137239,
3.666338578484968,
8.840623293663265
],
[
4.268547028793981,
0.9108479632379504,
7.30954529696399
],
[
2.266429979295147,
3.7300714333793734,
7.30954529696399
],
[
5.2523926775008,
3.7300714333793734,
5.565836394809432
],
[
0.0... | [
[
6.3940750171966645,
0,
3.607701039647854
],
[
2.10678548896616,
6.037023292072024,
3.6077010396478535
],
[
0,
0,
7.34164103
]
] | [
23,
24,
24,
24,
31,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.876303 | 0 | 0.001465 | 160 | 160 | [
"Cr",
"Ga",
"Se",
"V"
] |
mp-998344 | mp-998344 | CsAgBr3 | # generated using pymatgen
data_CsAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49483283
_cell_length_b 5.49782536
_cell_length_c 5.49448165
_cell_angle_alpha 89.97403467
_cell_angle_beta 89.94622685
_cell_angle_gamma 89.94686603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsAgBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49448165
_cell_length_b 5.49782536
_cell_length_c 5.49483283
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.05377315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.013167741710411737,
5.461919524224036,
0.007438392311732306
],
[
2.7241294317515847,
2.663540969359758,
2.7479979671694865
],
[
2.7207123602097347,
2.6757834462538472,
5.497646159587026
],
[
2.7686632233858433,
5.411581404463372,
2.771138275352058
],... | [
[
5.494481085792113,
0,
0.00248999185542733
],
[
0.005154692856328636,
5.4948280494119635,
0.005095702395140456
],
[
0,
0,
5.497825360000001
]
] | [
55,
47,
35,
35,
35
] | [
1,
1,
1
] | -1.241646 | 0 | 0 | 6 | 6 | [
"Cs",
"Ag",
"Br"
] |
mp-561642 | mp-561642 | Sr2CoTeO6 | # generated using pymatgen
data_Sr2CoTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69685358
_cell_length_b 5.72486586
_cell_length_c 8.00408990
_cell_angle_alpha 89.69787992
_cell_angle_beta 90.05108011
_cell_angle_gamma 89.61082396
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2CoTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72486586
_cell_length_b 5.69685358
_cell_length_c 9.81612474
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.37397010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7668850908082616,
2.840109629857998,
6.013577236709069
],
[
0.14384587305412835,
5.694135893648954,
2.034740768814285
],
[
2.9688784515024236,
2.884544394394245,
2.01562084856743
],
[
5.591917669256556,
0.030518130603288705,
5.994457316462215
],
[
... | [
[
5.696851316067804,
0,
-0.005078836023280135
],
[
0.03891222624288178,
5.724654024252243,
0.03018702129977955
],
[
0,
0,
8.0040899
]
] | [
38,
38,
38,
38,
27,
27,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.335119 | 1.4844 | 0 | 14 | 14 | [
"Co",
"O",
"Sr",
"Te"
] |
mp-570858 | mp-570858 | AgCl | # generated using pymatgen
data_AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07432053
_cell_length_b 6.07432053
_cell_length_c 3.94434500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.78438428
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77587000
_cell_length_b 11.54696000
_cell_length_c 3.94434500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.4116868108079164,
2.9582587500000006,
4.317068949678496
],
[
2.1771771349910525,
0.98608625,
0.5836886937602955
],
[
3.1160418875317917,
0.98608625,
3.45482401932275
],
[
0.472822058267177,
2.9582587500000006,
1.4459336241160405
]
] | [
[
3.5888639457989684,
0,
-1.1735628865612096
],
[
6.342990532638793e-16,
3.944345,
2.4152147394914336e-16
],
[
0,
0,
6.07432053
]
] | [
47,
47,
17,
17
] | [
1,
1,
1
] | -0.697838 | 0.5508 | 0.03604 | 63 | 63 | [
"Ag",
"Cl"
] |
mp-24030 | mp-24030 | ZrP2(HO3)2 | # generated using pymatgen
data_ZrP2(HO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51773416
_cell_length_b 5.51773416
_cell_length_c 5.84426100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000192
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZrP2(HO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51773416
_cell_length_b 5.51773416
_cell_length_c 5.84426100
_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,
0
],
[
-1.0183607290722429e-15,
3.185665333409635,
1.6490049952380017
],
[
2.758866999935497,
1.5928326667048174,
4.195256004762001
],
[
-1.0183607290722429e-15,
3.185665333409635,
3.0530185693560012
],
[
2.758866999935497,
1.5928326667... | [
[
5.517733999870995,
0,
1.5630468301571945e-15
],
[
-2.7588669999354978,
4.778498000114452,
3.3786377387950053e-16
],
[
0,
0,
5.844261
]
] | [
40,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.533337 | 4.1162 | 0 | 164 | 164 | [
"H",
"O",
"P",
"Zr"
] |
mp-1211768 | mp-1211768 | La5CuGe3 | # generated using pymatgen
data_La5CuGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27788156
_cell_length_b 9.27788156
_cell_length_c 6.78232300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La5CuGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27788156
_cell_length_b 9.27788156
_cell_length_c 6.78232300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.086742250000003,
5.863374335959547,
3.3852203255114213
],
[
1.6955807500000009,
2.1715070409137858,
1.2537200169549667
],
[
5.08674225,
1.826944125997594e-16,
2.5074402704056005
],
[
1.69558075,
4.965955730286752e-16,
6.770441289594401
],
[
5.0... | [
[
6.782323,
0,
4.1529750763667367e-16
],
[
3.076209533908831e-15,
8.034881376873333,
-4.638941217533615
],
[
0,
0,
9.27788156
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
29,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.60082 | 0 | 0.04143 | 193 | 193 | [
"Cu",
"Ge",
"La"
] |
mp-1072345 | mp-1072345 | TmMgSn | # generated using pymatgen
data_TmMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47914369
_cell_length_b 8.47914369
_cell_length_c 8.47914369
_cell_angle_alpha 150.15053175
_cell_angle_beta 150.15053175
_cell_angle_gamma 42.72048364
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36760600
_cell_length_b 4.36760600
_cell_length_c 15.79340199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6193270702583957,
2.8125226731888358,
1.3479367564168832
],
[
1.3011110992623884,
1.3970780925240154,
4.881453556281555
],
[
4.070351461320623,
2.1048003828564257,
6.791828656969114
],
[
1.8103057929605537,
4.209600765712851,
-1.6873150329214592
],
... | [
[
4.220264753120461,
0,
-1.1248766887602095
],
[
-0.29982658359967684,
4.209600765712851,
-1.1248766885413546
],
[
0,
0,
8.47914369
]
] | [
69,
69,
12,
12,
50,
50
] | [
1,
1,
1
] | -0.515707 | 0 | 0 | 139 | 139 | [
"Mg",
"Sn",
"Tm"
] |
mp-1223716 | mp-1223716 | KIn(MoSe)6 | # generated using pymatgen
data_KIn(MoSe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59751182
_cell_length_b 9.59751182
_cell_length_c 4.52223400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999878
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_KIn(MoSe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59751182
_cell_length_b 9.59751182
_cell_length_c 4.52223400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.261117,
0,
1.384534848273833e-16
],
[
4.522234000000001,
2.7705630504738052,
4.798755851006355
],
[
2.261117000000002,
4.2355121162270795,
0.8194306702488615
],
[
2.2611170000000027,
6.9035809572116555,
0.7209697396762501
],
[
2.261117000000002... | [
[
4.522234,
0,
2.769069696547666e-16
],
[
3.1821872920342714e-15,
8.311689151421412,
-4.798756086980931
],
[
0,
0,
9.59751182
]
] | [
19,
49,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.742726 | 0.0759 | 0.030372 | 174 | 174 | [
"In",
"K",
"Mo",
"Se"
] |
mp-1229021 | mp-1229021 | CsVCuF6 | # generated using pymatgen
data_CsVCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50269341
_cell_length_b 7.50269341
_cell_length_c 7.50269341
_cell_angle_alpha 122.35182194
_cell_angle_beta 118.96324540
_cell_angle_gamma 88.89039208
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsVCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23442800
_cell_length_b 7.61995600
_cell_length_c 10.71265400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.213030614775594,
0.7975112303977271,
7.3495387999983866
],
[
4.254489902862118,
5.411846122995197,
7.27419968212694
],
[
0,
0,
0
],
[
7.402816120861983,
3.104678676696462,
9.0558079050628
],
[
4.233760258818856,
3.104678676696462,
3.560... | [
[
6.338111724086256,
0,
3.4878773280002755
],
[
2.1294087935514563,
6.209357353392924,
3.633167743480666
],
[
0,
0,
7.502693410644384
]
] | [
55,
55,
23,
23,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.756795 | 0 | 0 | 74 | 74 | [
"Cs",
"Cu",
"F",
"V"
] |
mp-20754 | mp-20754 | LiCeSn2 | # generated using pymatgen
data_LiCeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76164378
_cell_length_b 9.76164378
_cell_length_c 4.58097400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.15108171
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53258800
_cell_length_b 18.98985000
_cell_length_c 4.58097400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9831365806007133,
1.1452435,
2.7365837660785077
],
[
1.425606875088069,
3.4357305,
5.9727600914996275
],
[
0.468808144104123,
3.4357305,
1.9641309414295085
],
[
3.93993531158466,
1.1452435,
6.745212916148628
],
[
3.304697102028286,
3.435730... | [
[
4.408743455688782,
0,
-1.0522999224218637
],
[
7.3667680469797805e-16,
4.580974,
2.805037573038624e-16
],
[
0,
0,
9.76164378
]
] | [
3,
3,
58,
58,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.503469 | 0 | 0.02805 | 63 | 63 | [
"Li",
"Ce",
"Sn"
] |
mp-868003 | mp-868003 | LaInAu2 | # generated using pymatgen
data_LaInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12761169
_cell_length_b 5.12761169
_cell_length_c 5.12761169
_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_LaInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25153799
_cell_length_b 7.25153799
_cell_length_c 7.25153799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.960427989521371,
2.0933387066050204,
5.127611689999999
],
[
0,
0,
0
],
[
4.440641984282058,
3.14000805990753,
7.691417535
],
[
1.480213994760686,
1.0466693533025098,
2.563805844999999
]
] | [
[
4.440641984282058,
0,
2.5638058450000005
],
[
1.480213994760686,
4.186677413210039,
2.5638058450000005
],
[
0,
0,
5.12761169
]
] | [
57,
49,
79,
79
] | [
1,
1,
1
] | -0.704302 | 0 | 0 | 225 | 225 | [
"Au",
"In",
"La"
] |
mvc-16583 | mvc-16583 | MgCrF4 | # generated using pymatgen
data_MgCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25008996
_cell_length_b 6.25008996
_cell_length_c 5.05397131
_cell_angle_alpha 70.42458486
_cell_angle_beta 70.42458486
_cell_angle_gamma 53.87341475
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14400400
_cell_length_b 5.66265600
_cell_length_c 5.05397131
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.07507021
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4475630940053888,
4.0437257894589544,
-2.5124758811861896
],
[
3.402102684244142,
0.9214771106162587,
4.504029412353295
],
[
2.0085186185068752e-17,
0,
3.1250449799999998
],
[
1.9248328891247652,
2.4826014500376066,
0.9957767655835532
],
[
3.67... | [
[
4.761858358074932,
0,
-1.6933195150162976
],
[
-0.9121925798254013,
4.965202900075213,
-2.5652169138165952
],
[
0,
0,
6.2500899599999995
]
] | [
12,
12,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.288454 | 3.429 | 0.038486 | 15 | 15 | [
"Cr",
"F",
"Mg"
] |
mp-11871 | mp-11871 | HoNi | # generated using pymatgen
data_HoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14759100
_cell_length_b 5.40294100
_cell_length_c 7.00546000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14759100
_cell_length_b 5.40294100
_cell_length_c 7.00546000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
1.0368977499999998,
1.98044802355,
4.76475661354
],
[
3.11069325,
3.42249297645,
2.2407033864600003
],
[
3.1106932499999997,
4.68191852355,
5.7434333864600005
],
[
1.03689775,
0.7210224764500001,
1.2620266135400002
],
[
1.0368977499999998,
4.... | [
[
4.147591,
0,
2.539667021161185e-16
],
[
-3.308347200816e-16,
5.402941,
3.308347200816e-16
],
[
0,
0,
7.00546
]
] | [
67,
67,
67,
67,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.468249 | 0 | 0 | 62 | 62 | [
"Ho",
"Ni"
] |
mp-1113901 | mp-1113901 | Na2LiTiF6 | # generated using pymatgen
data_Na2LiTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61510808
_cell_length_b 5.61510808
_cell_length_c 5.61510808
_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_Na2LiTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94096200
_cell_length_b 7.94096200
_cell_length_c 7.94096200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.862826242275264,
3.438537411644736,
8.422662120000002
],
[
1.6209420807584212,
1.1461791372149124,
2.8075540400000003
],
[
3.2418841615168428,
2.292358274429824,
5.6151080800000015
],
[
0,
0,
0
],
[
1.6094982296682665,
1.1380871125061751,
... | [
[
4.862826242275264,
0,
2.8075540400000008
],
[
1.62094208075842,
4.584716548859648,
2.8075540400000016
],
[
0,
0,
5.61510808
]
] | [
11,
11,
3,
22,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.237125 | 0 | 0.072466 | 225 | 225 | [
"F",
"Li",
"Na",
"Ti"
] |
mp-1225415 | mp-1225415 | Dy2(InSn)3 | # generated using pymatgen
data_Dy2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67376400
_cell_length_b 4.68533100
_cell_length_c 9.33713300
_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_Dy2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67376400
_cell_length_b 4.68533100
_cell_length_c 9.33713300
_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,
2.318914329082
],
[
0,
0,
7.018218670918
],
[
2.336882,
2.3426655,
2.341510190942
],
[
2.336882,
2.3426655,
6.995622809057999
],
[
-1.4344689030239668e-16,
2.3426655,
4.6685665
],
[
-1.4344689030239668e-16,
2.3426655,
... | [
[
4.673764,
0,
2.8618550612850654e-16
],
[
-2.8689378060479335e-16,
4.685331,
2.8689378060479335e-16
],
[
0,
0,
9.337133
]
] | [
66,
66,
49,
49,
49,
50,
50,
50
] | [
1,
1,
1
] | -0.412169 | 0 | 0.028973 | 47 | 47 | [
"Dy",
"In",
"Sn"
] |
mp-973572 | mp-973572 | La2TlHg | # generated using pymatgen
data_La2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60685049
_cell_length_b 5.60685049
_cell_length_c 5.60685049
_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_La2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92928401
_cell_length_b 7.92928401
_cell_length_c 7.92928401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.855674959561227,
3.4334806911434588,
8.410275734999999
],
[
1.6185583198537419,
1.1444935637144853,
2.803425244999999
],
[
0,
0,
0
],
[
3.237116639707485,
2.288987127428972,
5.6068504899999985
]
] | [
[
4.855674959561227,
0,
2.8034252449999992
],
[
1.6185583198537417,
4.577974254857946,
2.8034252449999992
],
[
0,
0,
5.606850489999999
]
] | [
57,
57,
81,
80
] | [
1,
1,
1
] | -0.459663 | 0 | 0.001386 | 225 | 225 | [
"La",
"Tl",
"Hg"
] |
mp-1227786 | mp-1227786 | Ca2TiSi2SnO10 | # generated using pymatgen
data_Ca2TiSi2SnO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56410500
_cell_length_b 5.56996511
_cell_length_c 7.22282097
_cell_angle_alpha 104.08396928
_cell_angle_beta 104.23013590
_cell_angle_gamma 105.66340598
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ca2TiSi2SnO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56410500
_cell_length_b 5.56996511
_cell_length_c 7.22282097
_cell_angle_alpha 104.08396928
_cell_angle_beta 104.23013590
_cell_angle_gamma 105.66340598
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
-0.6559394571728953,
4.239415361373849,
4.082916971939573
],
[
4.1541717267665765,
0.8198124526713217,
0.4167353979044324
],
[
1.7491161347968407,
2.529613907022586,
-1.3615843000779972
],
[
-0.5936204349348854,
4.120837179868259,
0.4353765600320092
],... | [
[
5.393377066664674,
0,
-1.3677529995582374
],
[
-1.8951447970709925,
5.059227814045172,
-1.3554156005977573
],
[
0,
0,
7.22282097
]
] | [
20,
20,
22,
14,
14,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.204367 | 3.0697 | 0.006398 | 2 | 2 | [
"Ca",
"O",
"Si",
"Sn",
"Ti"
] |
mp-1186348 | mp-1186348 | NdGd3 | # generated using pymatgen
data_NdGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11303600
_cell_length_b 5.11303600
_cell_length_c 5.11303600
_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_NdGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11303600
_cell_length_b 5.11303600
_cell_length_c 5.11303600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
-1.5654157928312967e-16,
2.556518,
2.556518
],
[
2.556518,
0,
2.556518
],
[
2.556518,
2.556518,
3.1308315856625933e-16
]
] | [
[
5.113036,
0,
3.1308315856625933e-16
],
[
-3.1308315856625933e-16,
5.113036,
3.1308315856625933e-16
],
[
0,
0,
5.113036
]
] | [
60,
64,
64,
64
] | [
1,
1,
1
] | 0.018252 | 0 | 0.018252 | 221 | 221 | [
"Gd",
"Nd"
] |
mp-1221737 | mp-1221737 | MnFe3P2 | # generated using pymatgen
data_MnFe3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38554800
_cell_length_b 5.90004500
_cell_length_c 10.25322619
_cell_angle_alpha 89.84988183
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnFe3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90004500
_cell_length_b 3.38554800
_cell_length_c 10.25322619
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.15011817
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6927739999999998,
2.4077469998467365,
10.252849533735894
],
[
1.6927739999999998,
5.3658129081322885,
5.160194001930181
],
[
1.6927739999999998,
4.702018823695835,
2.115143488470565
],
[
1.692774,
1.7513810465692818,
7.224203137894522
],
[
1.69... | [
[
3.385548,
0,
2.0730502607798616e-16
],
[
-3.612723211880375e-16,
5.900024749006316,
0.015458432584337644
],
[
0,
0,
10.25322619
]
] | [
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.497957 | 0 | 0.009618 | 6 | 6 | [
"Fe",
"Mn",
"P"
] |
mp-1072956 | mp-1072956 | MgF2 | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09233000
_cell_length_b 4.64397500
_cell_length_c 4.73495300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09233000
_cell_length_b 4.64397500
_cell_length_c 4.73495300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.5461649999999998,
2.3219875,
2.3674765000000004
],
[
0,
0,
0
],
[
1.5461649999999998,
3.6493841622,
0.8514203086480003
],
[
1.546165,
0.9945908378,
3.8835326913520003
],
[
-8.127960367810552e-17,
1.3273966622,
1.516056191352
],
[
... | [
[
3.09233,
0,
1.8935060182036675e-16
],
[
-2.8436145595351647e-16,
4.643975,
2.8436145595351647e-16
],
[
0,
0,
4.734953
]
] | [
12,
12,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.826941 | 6.8692 | 0.002473 | 58 | 58 | [
"F",
"Mg"
] |
mp-1220435 | mp-1220435 | Nb6TlSe8 | # generated using pymatgen
data_Nb6TlSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21363802
_cell_length_b 10.21363802
_cell_length_c 3.50300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000015
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb6TlSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21363802
_cell_length_b 10.21363802
_cell_length_c 3.50300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6235140385240032,
7.905141612232595,
0.6684519881905561
],
[
2.623514038524002,
4.313802786707366,
1.4050084846007527
],
[
2.6235140385240023,
5.471595555077978,
-2.073460426477573
],
[
0.8794929614760002,
0.9401283647763733,
4.438367044966313
],
[... | [
[
3.503007,
0,
2.1449731549703863e-16
],
[
3.386472376753484e-15,
8.84526997700897,
-5.106818986843133
],
[
0,
0,
10.21363802
]
] | [
41,
41,
41,
41,
41,
41,
81,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.058429 | 0 | 0.010479 | 147 | 147 | [
"Nb",
"Se",
"Tl"
] |
mp-1102202 | mp-1102202 | PrSb2 | # generated using pymatgen
data_PrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44865892
_cell_length_b 4.44865892
_cell_length_c 18.30311700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.13900318
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22851000
_cell_length_b 6.35357600
_cell_length_c 18.30311700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5890110697616073,
1.620917779183541,
2.0182481053560006
],
[
2.7712172019964587,
2.8268621397138722,
16.284868894644
],
[
0.5911030661174257,
0.6029721802651655,
11.169806605356001
],
[
3.7691252056406395,
3.8448077386322472,
7.133310394644
],
[
... | [
[
4.44865892,
0,
2.72401795343816e-16
],
[
-0.08843064824193372,
4.447779918897413,
2.72401795343816e-16
],
[
0,
0,
18.303117
]
] | [
59,
59,
59,
59,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.934536 | 0 | 0 | 64 | 64 | [
"Pr",
"Sb"
] |
mp-1103498 | mp-1103498 | PrGaCo | # generated using pymatgen
data_PrGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36877900
_cell_length_b 7.11031600
_cell_length_c 7.51685000
_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_PrGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36877900
_cell_length_b 7.11031600
_cell_length_c 7.51685000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.09219475,
0.14885446546,
6.09764616945
],
[
1.0921947499999998,
3.7040124654600004,
5.177628830550001
],
[
3.2765842499999995,
6.96146153454,
1.4192038305500005
],
[
3.27658425,
3.40630353454,
2.3392211694500005
],
[
1.09219475,
1.177688749... | [
[
4.368779,
0,
2.675105609266087e-16
],
[
-4.353812865163106e-16,
7.110316,
4.353812865163106e-16
],
[
0,
0,
7.51685
]
] | [
59,
59,
59,
59,
31,
31,
31,
31,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.35903 | 0 | 0.032006 | 62 | 62 | [
"Co",
"Ga",
"Pr"
] |
mp-31474 | mp-31474 | Rb2Hg7 | # generated using pymatgen
data_Rb2Hg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23903594
_cell_length_b 7.23903594
_cell_length_c 6.79869600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999941
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2Hg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23903594
_cell_length_b 7.23903594
_cell_length_c 6.79869600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0348907064240014,
4.179459373480228,
-4.3037743090744776e-8
],
[
5.7638052935760005,
2.089729686740113,
3.6195179484811297
],
[
4.506502046208001,
5.14103595045557,
-1.665506768763142
],
[
4.506502046208,
2.2562999503404813,
-0.0000036427520886940655
... | [
[
6.798696,
0,
4.1630006473879565e-16
],
[
2.4002021003614855e-15,
6.269189060220341,
-3.6195180345566134
],
[
0,
0,
7.23903594
]
] | [
37,
37,
80,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.21567 | 0 | 0.004523 | 164 | 164 | [
"Hg",
"Rb"
] |
mp-569877 | mp-569877 | Dy2InGe2 | # generated using pymatgen
data_Dy2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44019100
_cell_length_b 7.44019100
_cell_length_c 4.18156500
_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_Dy2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44019100
_cell_length_b 7.44019100
_cell_length_c 4.18156500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0907825000000004,
1.3232602899230004,
2.3968352100770005
],
[
2.0907825,
6.116930710077,
5.043355789923002
],
[
2.0907825,
2.396835210077,
6.116930710077001
],
[
2.0907824999999995,
5.043355789923002,
1.3232602899230008
],
[
0,
0,
0
]... | [
[
4.181565,
0,
2.560470096338301e-16
],
[
-4.555803046597473e-16,
7.440191,
4.555803046597473e-16
],
[
0,
0,
7.440191
]
] | [
66,
66,
66,
66,
49,
49,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.704621 | 0 | 0.000187 | 127 | 127 | [
"Dy",
"Ge",
"In"
] |
mp-23541 | mp-23541 | KSn2Br5 | # generated using pymatgen
data_KSn2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62016636
_cell_length_b 9.62016636
_cell_length_c 9.62016636
_cell_angle_alpha 127.70749061
_cell_angle_beta 127.70749061
_cell_angle_gamma 77.09936305
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KSn2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47852200
_cell_length_b 8.47852200
_cell_length_c 15.04725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4442139626634145,
1.8466601644232248,
2.9419934656929265
],
[
4.332641887990244,
5.539980493269674,
-0.7941859629212207
],
[
3.6433734068715258,
6.07903536854613,
-5.604269142837871
],
[
2.1334824437821323,
1.3076052891467698,
-1.8680897143904225
],
... | [
[
7.610932831795425,
0,
-3.7361794291852095
],
[
-1.8340769811417665,
7.386640657692899,
-3.736179428043086
],
[
0,
0,
9.62016636
]
] | [
19,
19,
50,
50,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.367497 | 2.4079 | 0 | 140 | 140 | [
"Br",
"K",
"Sn"
] |
mp-1027147 | mp-1027147 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25388382
_cell_length_b 3.25388382
_cell_length_c 36.89224100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999639
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25388382
_cell_length_b 3.25388382
_cell_length_c 36.89224100
_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,
33.427395509762
],
[
0,
0,
19.564877708325
],
[
1.6269419987742972,
0.9393153326097619,
26.496929792225
],
[
1.6269419987742972,
0.9393153326097619,
12.633969283895999
],
[
0,
0,
24.787933620141
],
[
1.6269419987742972,
... | [
[
3.2538839975485945,
0,
9.217503178272932e-16
],
[
-1.6269419987742975,
2.8179459978292853,
1.9924292024801812e-16
],
[
0,
0,
36.892241
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.039194 | 0.6004 | 0.076783 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-765731 | mp-765731 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89940206
_cell_length_b 4.89940206
_cell_length_c 9.76558700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.45483961
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77879000
_cell_length_b 7.07563200
_cell_length_c 9.76558700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05781747712246001,
0.06034929409188907,
1.730715921662
],
[
0.08088069007470741,
0.08442244100923114,
4.8827935
],
[
0.05781747712246001,
0.06034929409188907,
8.034871078338
],
[
2.393021718376662,
2.4978117108899247,
3.0617469064331715e-16
],
[
... | [
[
4.89940206,
0,
3.0000185252574744e-16
],
[
-0.20985082936815547,
4.894905839231817,
3.0000185252574744e-16
],
[
0,
0,
9.765587
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.724318 | 0 | 0.050258 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-6098 | mp-6098 | ErNi2B2C | # generated using pymatgen
data_ErNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77805085
_cell_length_b 5.77805085
_cell_length_c 5.77805085
_cell_angle_alpha 144.61195925
_cell_angle_beta 144.61195925
_cell_angle_gamma 50.91317207
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ErNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51228800
_cell_length_b 3.51228800
_cell_length_c 10.43413401
_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
],
[
2.424459503513475,
0.8321892771808341,
1.821522963742387
],
[
0.5811126731790748,
2.4965678315425026,
1.8215229633632772
],
[
1.0736985821129401,
1.18915187449189,
3.365554928266119
],
[
1.9318735945796104,
2.1396052342314467,
... | [
[
3.346132918680676,
0,
-1.067502461068058
],
[
-0.34056074198812536,
3.328757108723337,
-1.0675024618262776
],
[
0,
0,
5.77805085
]
] | [
68,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | -0.521615 | 0 | 0 | 139 | 139 | [
"Er",
"Ni",
"B",
"C"
] |
mp-4730 | mp-4730 | Ga2HgSe4 | # generated using pymatgen
data_Ga2HgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90379672
_cell_length_b 6.90379672
_cell_length_c 6.90379672
_cell_angle_alpha 129.58526318
_cell_angle_beta 129.58526318
_cell_angle_gamma 74.07066565
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ga2HgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88059400
_cell_length_b 5.88059400
_cell_length_c 11.02210801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0708338418452326,
2.5941708928687284,
-2.5045194147875423
],
[
0.445951515346041,
3.891256339303094,
0.9473789452016493
],
[
0,
0,
0
],
[
3.5645735612782006,
4.545921305827446,
-2.4388884274068054
],
[
1.7287262385392355,
2.085090796852169,... | [
[
5.320598494843616,
0,
-2.5045194147659253
],
[
-1.1789308111531505,
5.1883417857374585,
-2.50451941480916
],
[
0,
0,
6.90379672
]
] | [
31,
31,
80,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.773404 | 0.9189 | 0 | 82 | 82 | [
"Ga",
"Hg",
"Se"
] |
mp-1214926 | mp-1214926 | Ag2SnHgS4 | # generated using pymatgen
data_Ag2SnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88365600
_cell_length_b 7.25487000
_cell_length_c 8.22703800
_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_Ag2SnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88365600
_cell_length_b 7.25487000
_cell_length_c 8.22703800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5459570643119998,
5.99981376435,
6.195856361142001
],
[
0.10412906431199992,
1.2550562356500001,
6.144700638858
],
[
0.10412906431199992,
1.2550562356500001,
2.0823373611419997
],
[
3.5459570643119998,
5.99981376435,
2.031181638858001
],
[
6.87... | [
[
6.883656,
0,
4.2150236434157366e-16
],
[
-4.44232666186508e-16,
7.25487,
4.44232666186508e-16
],
[
0,
0,
8.227038
]
] | [
47,
47,
47,
47,
50,
50,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.473347 | 0.0157 | 0 | 31 | 31 | [
"Ag",
"Hg",
"S",
"Sn"
] |
mp-29754 | mp-29754 | SrLiN | # generated using pymatgen
data_SrLiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94153500
_cell_length_b 3.94153500
_cell_length_c 7.09492600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrLiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94153500
_cell_length_b 3.94153500
_cell_length_c 7.09492600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
5.3211945
],
[
0,
0,
1.7737315
],
[
1.9707674999999998,
1.9707675,
3.5474630000000005
],
[
1.9707674999999998,
1.9707675,
2.4134941107386316e-16
],
[
-1.2067470553693158e-16,
1.9707675,
1.2067470553693158e-16
],
[
1.9707675,... | [
[
3.941535,
0,
2.4134941107386316e-16
],
[
-2.4134941107386316e-16,
3.941535,
2.4134941107386316e-16
],
[
0,
0,
7.094926
]
] | [
38,
38,
3,
3,
7,
7
] | [
1,
1,
1
] | -0.616923 | 0.261 | 0 | 131 | 131 | [
"Sr",
"Li",
"N"
] |
mp-1172968 | mp-1172968 | Li2MnPO4F | # generated using pymatgen
data_Li2MnPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44889400
_cell_length_b 5.46507117
_cell_length_c 7.53646172
_cell_angle_alpha 107.14796392
_cell_angle_beta 106.66384481
_cell_angle_gamma 94.97539170
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2MnPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44889400
_cell_length_b 5.46507117
_cell_length_c 7.53646172
_cell_angle_alpha 107.14796392
_cell_angle_beta 106.66384481
_cell_angle_gamma 94.97539170
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4214353978184735,
3.859996321358049,
4.53308825597184
],
[
3.995339854388668,
2.8249290706118386,
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],
[
-0.4834242076156382,
2.561708212792634,
3.0726545085385646
],
[
2.686812426811249,
0.9991219651205316,
0.09910590653468328
],
... | [
[
5.220060266416346,
0,
-1.5625033242260018
],
[
-0.9770638817638255,
5.129910892775522,
-1.611323461102959
],
[
0,
0,
7.53646172
]
] | [
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3,
3,
3,
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.68917 | 0 | 0.065557 | 1 | 1 | [
"F",
"Li",
"Mn",
"O",
"P"
] |
mp-1027781 | mp-1027781 | Mo3W(Se3S)2 | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28739338
_cell_length_b 3.28739338
_cell_length_c 37.32825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998752
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28739338
_cell_length_b 3.28739338
_cell_length_c 37.32825900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.643697000058935,
0.9489886667667193,
33.822874182087006
],
[
1.643697000058935,
0.9489886667667193,
19.796855519355006
],
[
2.127142907133242e-17,
1.8979773335334384,
26.809080957282003
],
[
2.127142907133242e-17,
1.8979773335334384,
12.78343557714
]... | [
[
3.287394000117871,
0,
9.312429289781192e-16
],
[
-1.643697000058936,
2.8469660003001582,
2.0129478901775994e-16
],
[
0,
0,
37.328259
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.001773 | 0.3792 | 0.072641 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-21026 | mp-21026 | Li2InPt | # generated using pymatgen
data_Li2InPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51364643
_cell_length_b 4.51364643
_cell_length_c 4.51364643
_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_Li2InPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38326000
_cell_length_b 6.38326000
_cell_length_c 6.38326000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.605954981387293,
1.8426884388058173,
4.51364643
],
[
3.9089324720809393,
2.764032658208727,
6.7704696449999995
],
[
1.302977490693646,
0.9213442194029077,
2.2568232149999994
],
[
0,
0,
0
]
] | [
[
3.9089324720809393,
0,
2.2568232150000003
],
[
1.3029774906936464,
3.6853768776116356,
2.256823215
],
[
0,
0,
4.513646429999999
]
] | [
3,
3,
49,
78
] | [
1,
1,
1
] | -0.568256 | 0 | 0 | 216 | 216 | [
"Li",
"In",
"Pt"
] |
mp-867291 | mp-867291 | Tb2IrRu | # generated using pymatgen
data_Tb2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85110607
_cell_length_b 4.85110607
_cell_length_c 4.85110607
_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_Tb2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86050000
_cell_length_b 6.86050000
_cell_length_c 6.86050000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.201181093072891,
2.9706836399045535,
7.276659105
],
[
1.400393697690963,
0.9902278799681836,
2.425553034999999
],
[
2.800787395381927,
1.980455759936369,
4.85110607
],
[
0,
0,
0
]
] | [
[
4.201181093072891,
0,
2.4255530350000005
],
[
1.4003936976909628,
3.960911519872738,
2.425553035
],
[
0,
0,
4.851106069999999
]
] | [
65,
65,
77,
44
] | [
1,
1,
1
] | -0.577798 | 0 | 0.032175 | 225 | 225 | [
"Ir",
"Ru",
"Tb"
] |
mp-18812 | mp-18812 | NdVO4 | # generated using pymatgen
data_NdVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18408901
_cell_length_b 6.18408901
_cell_length_c 6.18408901
_cell_angle_alpha 106.05086615
_cell_angle_beta 106.05086615
_cell_angle_gamma 116.55256869
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43897000
_cell_length_b 7.43897000
_cell_length_c 6.50348200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
-1.0406021336730369,
3.6721504552649638,
1.3822017908800797
],
[
1.2872693324558189,
2.4481003035099755,
-1.7098427141699444
],
[
0,
0,
0
],
[
3.6151407985846746,
1.224050151754988,
1.3822017907800306
],
[
-2.3203920360849604,
4.8528594392466... | [
[
5.943012264713531,
0,
-1.7098427142699932
],
[
-3.3684735998018938,
4.896200607019952,
-1.7098427140698962
],
[
0,
0,
6.184089009999999
]
] | [
60,
60,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.175293 | 3.0239 | 0 | 141 | 141 | [
"Nd",
"O",
"V"
] |
mp-3970 | mp-3970 | K2TiF6 | # generated using pymatgen
data_K2TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83003439
_cell_length_b 5.83003439
_cell_length_c 4.75529100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000443
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83003439
_cell_length_b 5.83003439
_cell_length_c 4.75529100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4525987417700013,
3.3659717741955664,
2.6025050138415277e-7
],
[
3.30269225823,
1.6829858870977832,
2.915017325125251
],
[
0,
0,
0
],
[
1.0591887620490015,
3.4766264132863576,
2.9150145487889123
],
[
1.0591887620490004,
0.786163099524664,
... | [
[
4.755291,
0,
2.911775951082108e-16
],
[
1.933028126423513e-15,
5.048957661293349,
-2.915016804624247
],
[
0,
0,
5.83003439
]
] | [
19,
19,
22,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.540528 | 4.7348 | 0 | 164 | 164 | [
"K",
"Ti",
"F"
] |
mp-1247288 | mp-1247288 | Y3Mg2CrS8 | # generated using pymatgen
data_Y3Mg2CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79165520
_cell_length_b 7.69953320
_cell_length_c 7.79168700
_cell_angle_alpha 59.60402375
_cell_angle_beta 59.99899497
_cell_angle_gamma 59.60446375
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y3Mg2CrS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79167110
_cell_length_b 7.79167110
_cell_length_c 18.74637100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.462252809275302,
3.174524394592779,
7.607109908358378
],
[
8.924447990933418,
6.348940856651333,
11.364324434180935
],
[
1.101960211776728,
3.174384717195546,
1.8786472707159385
],
[
4.481727877171795,
0.7977928501884862,
3.790389971704304
],
[
... | [
[
6.72060919568371,
0,
3.757156309869713
],
[
2.2038699764271774,
6.34897260151434,
3.7573471477270255
],
[
0,
0,
7.699655871642499
]
] | [
39,
39,
39,
12,
12,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.88004 | 1.0923 | 0.05367 | 166 | 166 | [
"Cr",
"Mg",
"S",
"Y"
] |
mp-22720 | mp-22720 | RbSr2Nb3O10 | # generated using pymatgen
data_RbSr2Nb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98608200
_cell_length_b 3.98608200
_cell_length_c 15.44041900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_RbSr2Nb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98608200
_cell_length_b 3.98608200
_cell_length_c 15.44041900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9930409999999998,
1.993041,
7.7202095
],
[
1.9930409999999998,
1.993041,
2.276133926466
],
[
1.9930409999999998,
1.993041,
13.164285073534
],
[
0,
0,
0
],
[
0,
0,
4.437452897248
],
[
0,
0,
11.002966102752001
],
[
... | [
[
3.986082,
0,
2.44077128121944e-16
],
[
-2.44077128121944e-16,
3.986082,
2.44077128121944e-16
],
[
0,
0,
15.440419
]
] | [
37,
38,
38,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.148739 | 1.495 | 0.007832 | 123 | 123 | [
"Nb",
"O",
"Rb",
"Sr"
] |
mp-1105803 | mp-1105803 | Dy4Ge6Ir7 | # generated using pymatgen
data_Dy4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27996370
_cell_length_b 7.27996370
_cell_length_c 7.27996370
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40617800
_cell_length_b 8.40617800
_cell_length_c 8.40617800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.715903900020143,
2.972032735081622,
1.2133272830643573
],
[
5.147711700060429,
2.972032735081622,
-3.6399818508069273
],
[
1.0918022248781338e-17,
1.891056924886451e-17,
3.63998185
],
[
-9.512604259808946e-16,
5.944065470163243,
3.6399818500000003
],... | [
[
6.863615600080573,
0,
-2.42665456774257
],
[
-3.431807800040287,
5.944065470163244,
-2.426654566128715
],
[
0,
0,
7.2799637
]
] | [
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.875644 | 0 | 0 | 229 | 229 | [
"Dy",
"Ge",
"Ir"
] |
mp-31050 | mp-31050 | Cl2O7 | # generated using pymatgen
data_Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57342165
_cell_length_b 7.57342165
_cell_length_c 9.19218498
_cell_angle_alpha 69.41852544
_cell_angle_beta 69.41852544
_cell_angle_gamma 37.60075133
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.33871600
_cell_length_b 4.88140200
_cell_length_c 9.19218498
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.79900081
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9194917420822735,
1.4672750864286783,
1.9081962857934616
],
[
-0.5212092578303401,
5.189418633446826,
0.025543327992663862
],
[
0.5212092578303366,
5.189418633446826,
4.621635817992666
],
[
2.961910257742951,
1.4672750864286783,
6.504288775793462
],
... | [
[
4.881401999825226,
0,
2.988996667218726e-16
],
[
-2.440700999912614,
6.656693719875507,
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],
[
0,
0,
9.19218498
]
] | [
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.302587 | 3.676 | 0 | 15 | 15 | [
"Cl",
"O"
] |
mp-1006118 | mp-1006118 | P2S7 | # generated using pymatgen
data_P2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41321400
_cell_length_b 6.62408516
_cell_length_c 11.67301732
_cell_angle_alpha 82.25173538
_cell_angle_beta 88.46963082
_cell_angle_gamma 85.83522035
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_P2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41321400
_cell_length_b 6.62408516
_cell_length_c 11.67301732
_cell_angle_alpha 82.25173538
_cell_angle_beta 88.46963082
_cell_angle_gamma 85.83522035
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0.4070595175611684,
1.0790529097003845,
0.896457971402838
],
[
4.388521215696039,
5.29325869121902,
6.591759250288172
],
[
2.479792478933589,
1.2543924598755458,
6.145599773725481
],
[
6.461254177068459,
5.468598241394181,
11.840901052610814
],
[
... | [
[
6.41092646855111,
0,
0.17127645672069525
],
[
0.45738722607851745,
6.547651151094565,
0.8930652472929578
],
[
0,
0,
11.67301732
]
] | [
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.509163 | 2.0233 | 0.00285 | 2 | 2 | [
"P",
"S"
] |
mp-971794 | mp-971794 | YMg3 | # generated using pymatgen
data_YMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69801239
_cell_length_b 6.69801239
_cell_length_c 5.16790400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69801239
_cell_length_b 6.69801239
_cell_length_c 5.16790400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
3.875928000000001,
1.933549552604105,
3.3490063259376095
],
[
1.2919760000000016,
3.86709910520821,
2.6187521819946157e-7
],
[
3.875928000000002,
4.859029361189641,
-1.718073339049428
],
[
3.875928000000002,
4.859029361189641,
1.7180739971444732
],
[... | [
[
5.167904,
0,
3.164428545950402e-16
],
[
2.220818188477285e-15,
5.800648657812315,
-3.349005802187172
],
[
0,
0,
6.698012390000001
]
] | [
39,
39,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.082474 | 0 | 0.008321 | 194 | 194 | [
"Mg",
"Y"
] |
mp-4552 | mp-4552 | ErInCu2 | # generated using pymatgen
data_ErInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66354176
_cell_length_b 4.66354176
_cell_length_c 4.66354176
_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_ErInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59524401
_cell_length_b 6.59524401
_cell_length_c 6.59524401
_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
],
[
2.6924970905130614,
1.9038829510268345,
4.663541759999999
],
[
4.038745635769592,
2.855824426540252,
6.99531264
],
[
1.3462485452565305,
0.9519414755134175,
2.3317708799999997
]
] | [
[
4.038745635769592,
0,
2.3317708799999997
],
[
1.3462485452565296,
3.80776590205367,
2.33177088
],
[
0,
0,
4.663541759999999
]
] | [
68,
49,
29,
29
] | [
1,
1,
1
] | -0.323177 | 0 | 0.023206 | 225 | 225 | [
"Er",
"In",
"Cu"
] |
mp-21339 | mp-21339 | CeCoGe | # generated using pymatgen
data_CeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19104500
_cell_length_b 4.19104500
_cell_length_c 6.56484000
_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_CeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19104500
_cell_length_b 4.19104500
_cell_length_c 6.56484000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2831374610831296e-16,
2.0955225,
4.548771071160001
],
[
2.0955225,
0,
2.01606892884
],
[
0,
0,
0
],
[
2.0955225,
2.0955225,
2.5662749221662593e-16
],
[
2.0955225,
0,
5.26451588184
],
[
-1.2831374610831296e-16,
2.0955225,
... | [
[
4.191045,
0,
2.5662749221662593e-16
],
[
-2.5662749221662593e-16,
4.191045,
2.5662749221662593e-16
],
[
0,
0,
6.56484
]
] | [
58,
58,
27,
27,
32,
32
] | [
1,
1,
1
] | -0.589318 | 0 | 0 | 129 | 129 | [
"Ce",
"Co",
"Ge"
] |
mp-30177 | mp-30177 | Y(Al2Cr)4 | # generated using pymatgen
data_Y(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79386623
_cell_length_b 6.79386623
_cell_length_c 6.79386623
_cell_angle_alpha 97.95112017
_cell_angle_beta 97.95112017
_cell_angle_gamma 136.33122228
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91872801
_cell_length_b 8.91872801
_cell_length_c 5.05361800
_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
],
[
1.5550901261953822,
4.181192280852848,
2.91262112198517
],
[
3.1359952953580126,
4.181192280852848,
5.760812209961879
],
[
3.9006328368133794,
2.125300771694593,
3.852404672895107
],
[
5.4815380059760095,
2.125300771694593,
6... | [
[
4.691085421340617,
0,
1.879567101861793
],
[
2.345542710830775,
6.306493052547441,
0.9397835509951914
],
[
0,
0,
6.793866230000001
]
] | [
39,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.214618 | 0 | 0.011442 | 139 | 139 | [
"Y",
"Al",
"Cr"
] |
mp-1222703 | mp-1222703 | LaSmB12 | # generated using pymatgen
data_LaSmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85229149
_cell_length_b 5.85229149
_cell_length_c 5.85229149
_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_LaSmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27639000
_cell_length_b 8.27639000
_cell_length_c 8.27639000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.378822067127656,
2.389187996088713,
5.85229149
],
[
0,
0,
0
],
[
4.560240718187109,
4.302191711052977,
7.898568618644459
],
[
1.1814186510594522,
1.9130037149642647,
2.0462771286444603
],
[
6.084217865700233,
4.302191711052977,
8.778437... | [
[
5.068233100691484,
0,
2.9261457450000004
],
[
1.689411033563828,
4.778375992177426,
2.926145745
],
[
0,
0,
5.852291489999999
]
] | [
57,
62,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.506682 | 0 | 0.001929 | 225 | 225 | [
"B",
"La",
"Sm"
] |
mp-1217560 | mp-1217560 | TbCeO4 | # generated using pymatgen
data_TbCeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86452600
_cell_length_b 3.86452600
_cell_length_c 5.47072900
_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_TbCeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86452600
_cell_length_b 3.86452600
_cell_length_c 5.47072900
_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
],
[
1.9322629999999998,
1.932263,
2.7353645000000006
],
[
1.932263,
0,
4.083718664443
],
[
-1.1831698490304312e-16,
1.932263,
1.3870103355570003
],
[
1.932263,
0,
1.3870103355570003
],
[
-1.1831698490304312e-16,
1.932... | [
[
3.864526,
0,
2.3663396980608624e-16
],
[
-2.3663396980608624e-16,
3.864526,
2.3663396980608624e-16
],
[
0,
0,
5.470729
]
] | [
65,
58,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.546222 | 0 | 0.077834 | 123 | 123 | [
"Ce",
"O",
"Tb"
] |
mp-639736 | mp-639736 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13108259
_cell_length_b 9.13108259
_cell_length_c 9.13108259
_cell_angle_alpha 149.79610283
_cell_angle_beta 149.79610283
_cell_angle_gamma 43.24078410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75797600
_cell_length_b 4.75797600
_cell_length_c 16.97733801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
... | [
[
0.8975209719879286,
3.4360925888646325,
3.325910867168626
],
[
2.1295651320083135,
2.2907283925764212,
-1.2396304278345944
]
] | [
[
4.593653452049085,
0,
-1.2396304278410357
],
[
-0.33452318803245684,
4.5814567851528425,
-1.2396304278281531
],
[
0,
0,
9.13108259
]
] | [
37,
37
] | [
1,
1,
1
] | 0.070195 | 0 | 0.070195 | 141 | 141 | [
"Rb"
] |
mp-1971 | mp-1971 | HoCu | # generated using pymatgen
data_HoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44821300
_cell_length_b 3.44821300
_cell_length_c 3.44821300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_HoCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44821300
_cell_length_b 3.44821300
_cell_length_c 3.44821300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | [
[
1.7241065,
1.7241065,
1.7241065000000002
],
[
0,
0,
0
]
] | [
[
3.448213,
0,
2.111421506614146e-16
],
[
-2.111421506614146e-16,
3.448213,
2.111421506614146e-16
],
[
0,
0,
3.448213
]
] | [
67,
29
] | [
1,
1,
1
] | -0.26678 | 0 | 0 | 221 | 221 | [
"Ho",
"Cu"
] |
mp-641487 | mp-641487 | EuMn4(CuO4)3 | # generated using pymatgen
data_EuMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44493507
_cell_length_b 6.44493507
_cell_length_c 6.44493507
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_EuMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44197000
_cell_length_b 7.44197000
_cell_length_c 7.44197000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
-1.5190857643959952,
2.631133724405187,
-1.0741558447618762
],
[
1.5190857643959945,
2.6311337244051862,
1.0741558447618766
],
[
-8.881784197001252e-16,
5.262267448810373,
3.222467535
],
[
2.4964627767059842e-17,
4.32400036750067... | [
[
6.07634305758398,
0,
-2.148311690952495
],
[
-3.03817152879199,
5.262267448810373,
-2.1483116895237524
],
[
0,
0,
6.44493507
]
] | [
63,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.760525 | 0 | 0.016948 | 204 | 204 | [
"Cu",
"Eu",
"Mn",
"O"
] |
mp-1186117 | mp-1186117 | NiPt3 | # generated using pymatgen
data_NiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87904000
_cell_length_b 3.87904000
_cell_length_c 3.87904000
_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_NiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87904000
_cell_length_b 3.87904000
_cell_length_c 3.87904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
-1.187613479941137e-16,
1.93952,
1.9395200000000001
],
[
1.93952,
0,
1.9395200000000001
],
[
1.9395199999999997,
1.93952,
2.375226959882274e-16
]
] | [
[
3.87904,
0,
2.375226959882274e-16
],
[
-2.375226959882274e-16,
3.87904,
2.375226959882274e-16
],
[
0,
0,
3.87904
]
] | [
28,
78,
78,
78
] | [
1,
1,
1
] | -0.063595 | 0 | 0 | 221 | 221 | [
"Ni",
"Pt"
] |
mp-755814 | mp-755814 | NbV3O8 | # generated using pymatgen
data_NbV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52683905
_cell_length_b 6.52683905
_cell_length_c 6.68174380
_cell_angle_alpha 74.61959089
_cell_angle_beta 74.61959089
_cell_angle_gamma 34.12331953
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47918001
_cell_length_b 3.82995800
_cell_length_c 6.68174380
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.10726986
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9149790011902226,
2.3528515429556425,
1.1399128520161357
],
[
1.0779987917378022e-15,
4.790563328775039,
0.7305531353184267
],
[
1.9149790011902226,
1.2123696833322346,
4.225966561717608
],
[
8.253711342785676e-16,
3.6674899281284836,
3.844534119002932... | [
[
3.829958002380444,
0,
2.345172904242001e-16
],
[
-1.9149790011902206,
5.994648408007405,
-1.7310903714074788
],
[
0,
0,
6.6817438
]
] | [
41,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.636219 | 0.4083 | 0.019642 | 8 | 8 | [
"Nb",
"O",
"V"
] |
mp-1103473 | mp-1103473 | CsCrP2S7 | # generated using pymatgen
data_CsCrP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54149431
_cell_length_b 6.54149431
_cell_length_c 7.06287587
_cell_angle_alpha 85.20876082
_cell_angle_beta 85.20876082
_cell_angle_gamma 96.74389604
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCrP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69092801
_cell_length_b 9.77918001
_cell_length_c 7.06287587
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.22326279
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.759483306602464,
0.6693178640555617,
-0.546381409381512
],
[
2.757113777171576,
3.31640007279816,
2.9850565256184876
],
[
2.1757030148737337,
0.3872346576888368,
3.8294676479992917
],
[
5.5903603689796855,
4.2602020931372016,
2.1406454032376825
],
... | [
[
6.518635989472387,
0,
-0.5463814093815123
],
[
-0.8166686482318344,
6.467276666591577,
-0.5463814093815124
],
[
0,
0,
7.06287587
]
] | [
55,
24,
15,
15,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.893176 | 1.2255 | 0 | 5 | 5 | [
"Cr",
"Cs",
"P",
"S"
] |
mp-1224484 | mp-1224484 | Hf10MnSb5 | # generated using pymatgen
data_Hf10MnSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55511600
_cell_length_b 8.30154363
_cell_length_c 8.30154363
_cell_angle_alpha 96.42750123
_cell_angle_beta 109.54719431
_cell_angle_gamma 70.45280569
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf10MnSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06352600
_cell_length_b 11.06352600
_cell_length_c 5.55511600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4360261721879266,
6.737397412949183,
7.114675015673825
],
[
4.535764886306411,
1.085696844085535,
4.017222501687394
],
[
2.194539231868637,
2.268102779376534,
1.9312591854320154
],
[
5.538527489801208,
5.554991477658185,
9.115880190385463
],
[
... | [
[
5.234953221887058,
0,
1.8586496544831426
],
[
2.6174756681950324,
7.823094257034717,
0.9293244927101211
],
[
0,
0,
8.301544299396085
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
25,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.502614 | 0 | 0 | 97 | 97 | [
"Hf",
"Mn",
"Sb"
] |
mp-1186330 | mp-1186330 | NdSmTl2 | # generated using pymatgen
data_NdSmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50412484
_cell_length_b 5.50412484
_cell_length_c 5.50412484
_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_NdSmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78400800
_cell_length_b 7.78400800
_cell_length_c 7.78400800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1778079580273055,
2.247049556429683,
5.504124839999999
],
[
0,
0,
0
],
[
4.7667119370409585,
3.370574334644525,
8.256187259999997
],
[
1.5889039790136523,
1.1235247782148414,
2.7520624199999992
]
] | [
[
4.7667119370409585,
0,
2.7520624199999992
],
[
1.5889039790136519,
4.4940991128593675,
2.7520624199999992
],
[
0,
0,
5.504124839999999
]
] | [
60,
62,
81,
81
] | [
1,
1,
1
] | -0.387245 | 0 | 0.000582 | 225 | 225 | [
"Nd",
"Sm",
"Tl"
] |
mp-1219252 | mp-1219252 | ScTlF6 | # generated using pymatgen
data_ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88775797
_cell_length_b 5.88775797
_cell_length_c 5.88775748
_cell_angle_alpha 56.99850307
_cell_angle_beta 56.99850307
_cell_angle_gamma 56.99850965
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61865558
_cell_length_b 5.61865558
_cell_length_c 14.74053462
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.339459120491904,
2.3103273635102335,
5.624804392851541
],
[
0,
0,
0
],
[
5.264184707251136,
2.95414628989963,
5.499029018737455
],
[
3.609472364633249,
1.2010283005755218,
3.9421162978774094
],
[
2.747153069641126,
3.884413464781207,
4.... | [
[
4.937805539476639,
0,
2.6809256528515415
],
[
1.7411127015071688,
4.620654727020467,
2.680925652851541
],
[
0,
0,
5.88775748
]
] | [
21,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.197605 | 3.9839 | 0.001731 | 148 | 148 | [
"F",
"Sc",
"Tl"
] |
mvc-12108 | mvc-12108 | CaMn2O4 | # generated using pymatgen
data_CaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34532703
_cell_length_b 6.34532703
_cell_length_c 6.34532703
_cell_angle_alpha 120.64133291
_cell_angle_beta 120.64133291
_cell_angle_gamma 88.89272240
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28371800
_cell_length_b 6.28371800
_cell_length_c 9.05993800
_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
],
[
3.6512191534354836,
1.2908417998517243,
0.06130993565992826
],
[
3.6686897871771724,
3.227104499629311,
-3.080698611211626
],
[
0.9390107389714042,
3.22710449962931,
-1.5250218213923485
],
[
1.8256095767177418,
0.6454208999258624... | [
[
5.4593580964115365,
0,
-3.111353579638553
],
[
-1.7731976754926755,
5.163367199406896,
-3.1113535784446267
],
[
0,
0,
6.34532703
]
] | [
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.407626 | 1.6245 | 0.040276 | 88 | 88 | [
"Ca",
"Mn",
"O"
] |
mp-11471 | mp-11471 | ScHg | # generated using pymatgen
data_ScHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52848800
_cell_length_b 3.52848800
_cell_length_c 3.52848800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52848800
_cell_length_b 3.52848800
_cell_length_c 3.52848800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
1.764244,
1.764244,
1.7642440000000001
],
[
0,
0,
0
]
] | [
[
3.528488,
0,
2.1605757675149229e-16
],
[
-2.1605757675149229e-16,
3.528488,
2.1605757675149229e-16
],
[
0,
0,
3.528488
]
] | [
21,
80
] | [
1,
1,
1
] | -0.429523 | 0 | 0 | 221 | 221 | [
"Sc",
"Hg"
] |
mp-1224922 | mp-1224922 | GaCuSnSe4 | # generated using pymatgen
data_GaCuSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93546874
_cell_length_b 6.93546874
_cell_length_c 6.93546874
_cell_angle_alpha 131.66215004
_cell_angle_beta 131.66215004
_cell_angle_gamma 70.76315042
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_GaCuSnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67915400
_cell_length_b 5.67915400
_cell_length_c 11.30917000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6251309378641707,
1.2687929525051258,
1.1425281438971842
],
[
0.512727868653513,
3.8063788575153765,
1.1425281441654194
],
[
2.0689294032588417,
2.5375859050102516,
-2.325206225968699
],
[
3.2125430399979518,
0.5189667686054569,
3.4545187403862543
],... | [
[
5.181332472469499,
0,
-2.3252062262369337
],
[
-1.0434736659518158,
5.075171810020502,
-2.3252062257004638
],
[
0,
0,
6.93546874
]
] | [
31,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.684493 | 0.6131 | 0.003613 | 82 | 82 | [
"Cu",
"Ga",
"Se",
"Sn"
] |
mp-1178469 | mp-1178469 | Cu3OF5 | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38525500
_cell_length_b 5.74088479
_cell_length_c 7.23326816
_cell_angle_alpha 78.61287700
_cell_angle_beta 74.90887674
_cell_angle_gamma 74.85619016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38525500
_cell_length_b 5.74088479
_cell_length_c 7.23326816
_cell_angle_alpha 78.61287700
_cell_angle_beta 74.90887674
_cell_angle_gamma 74.85619016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0064942965089547,
1.6947025487153042,
1.952395282440918
],
[
0,
0,
0
],
[
2.198134565776497,
1.8847077180394862,
5.711049775629994
],
[
0,
0,
3.61663408
],
[
4.24908942793678,
3.603123184082861,
4.057759257924776
],
[
4.44072969... | [
[
5.199533596771944,
0,
1.4020776694123687
],
[
1.2476903969413327,
5.487830902122347,
1.1334632041424013
],
[
0,
0,
7.23326816
]
] | [
29,
29,
29,
29,
29,
29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.592244 | 0 | 0.034252 | 2 | 2 | [
"Cu",
"F",
"O"
] |
mp-1104803 | mp-1104803 | Dy(AlC)3 | # generated using pymatgen
data_Dy(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43374440
_cell_length_b 3.43374440
_cell_length_c 17.34849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000777
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43374440
_cell_length_b 3.43374440
_cell_length_c 17.34849200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
8.674246
],
[
0,
0,
0
],
[
1.7168719983645018,
0.9912366656389516,
10.992906652784
],
[
4.761927146474944e-16,
1.9824733312779033,
6.355585347216
],
[
4.761927146474944e-16,
1.9824733312779033,
2.3186606527840024
],
[
1.7168... | [
[
3.433743996729002,
0,
9.727005089016699e-16
],
[
-1.716871998364501,
2.9737099969168557,
2.1025620442750745e-16
],
[
0,
0,
17.348492
]
] | [
66,
66,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.290846 | 0 | 0 | 194 | 194 | [
"Al",
"C",
"Dy"
] |
mp-4896 | mp-4896 | Sm(SiPt)2 | # generated using pymatgen
data_Sm(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79544576
_cell_length_b 5.79544576
_cell_length_c 5.79544576
_cell_angle_alpha 137.18527430
_cell_angle_beta 137.18527430
_cell_angle_gamma 62.15310873
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23063400
_cell_length_b 4.23063400
_cell_length_c 9.92734799
_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
],
[
2.0648036595165125,
2.4108065154896163,
-0.5286801749491599
],
[
1.2685732505230116,
1.4811503474634655,
3.2357933439226563
],
[
2.802723220224154,
0.9729892157382706,
1.353556584345116
],
[
0.5306536898153702,
2.918967647214812,... | [
[
3.9387579854285453,
0,
-1.5441662957965163
],
[
-0.6053810753890215,
3.891956862953083,
-1.5441662952299873
],
[
0,
0,
5.79544576
]
] | [
62,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.007859 | 0 | 0.071024 | 139 | 139 | [
"Sm",
"Si",
"Pt"
] |
mp-3464 | mp-3464 | FeSiRu2 | # generated using pymatgen
data_FeSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18080420
_cell_length_b 4.18080420
_cell_length_c 4.18080420
_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_FeSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91255000
_cell_length_b 5.91255000
_cell_length_c 5.91255000
_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
],
[
2.413788430299118,
1.7068061674141384,
4.1808042
],
[
3.6206826454486767,
2.560209251121208,
6.2712063
],
[
1.2068942151495594,
0.8534030837070703,
2.0904021000000004
]
] | [
[
3.6206826454486767,
0,
2.0904021000000004
],
[
1.206894215149559,
3.4136123348282768,
2.0904021000000004
],
[
0,
0,
4.1808042
]
] | [
26,
14,
44,
44
] | [
1,
1,
1
] | -0.366271 | 0 | 0 | 225 | 225 | [
"Fe",
"Si",
"Ru"
] |
mp-1220681 | mp-1220681 | Nb2Se3 | # generated using pymatgen
data_Nb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45366781
_cell_length_b 3.45366781
_cell_length_c 13.70629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45366781
_cell_length_b 3.45366781
_cell_length_c 13.70629800
_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,
6.910948458666001
],
[
0,
0,
3.3977775679020015
],
[
-4.2387086448888343e-16,
1.993976002422762,
5.095590407460003
],
[
1.7268340020960362,
0.9969880012113806,
8.600866470576001
],
[
-4.2387086448888343e-16,
1.993976002422762,
1.694... | [
[
3.453668004192072,
0,
9.783445208656224e-16
],
[
-1.7268340020960362,
2.9909640036341427,
2.1147616144173741e-16
],
[
0,
0,
13.706298
]
] | [
41,
41,
34,
34,
34
] | [
1,
1,
1
] | -1.076362 | 0 | 0.064325 | 156 | 156 | [
"Nb",
"Se"
] |
mp-977414 | mp-977414 | ZnCu2SiS4 | # generated using pymatgen
data_ZnCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15460600
_cell_length_b 6.45041200
_cell_length_c 7.37368800
_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_ZnCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15460600
_cell_length_b 6.45041200
_cell_length_c 7.37368800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.113282443796,
4.200037414324,
3.6868440000000002
],
[
5.1905854437959995,
2.250374585676,
4.556273941338139e-16
],
[
2.0621253587240003,
1.1160760858880001,
1.82679433356
],
[
2.0621253587240003,
1.1160760858880001,
5.54689366644
],
[
5.1394283... | [
[
6.154606,
0,
3.7686092689565475e-16
],
[
-3.9497382044908386e-16,
6.450412,
3.9497382044908386e-16
],
[
0,
0,
7.373688
]
] | [
30,
30,
29,
29,
29,
29,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.800629 | 1.2823 | 0.001621 | 31 | 31 | [
"Cu",
"S",
"Si",
"Zn"
] |
mp-30878 | mp-30878 | TbTl | # generated using pymatgen
data_TbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81627800
_cell_length_b 3.81627800
_cell_length_c 3.81627800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81627800
_cell_length_b 3.81627800
_cell_length_c 3.81627800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
0,
0,
0
],
[
1.9081389999999998,
1.908139,
1.9081390000000003
]
] | [
[
3.816278,
0,
2.3367963186782314e-16
],
[
-2.3367963186782314e-16,
3.816278,
2.3367963186782314e-16
],
[
0,
0,
3.816278
]
] | [
65,
81
] | [
1,
1,
1
] | -0.346664 | 0 | 0 | 221 | 221 | [
"Tb",
"Tl"
] |
mp-30586 | mp-30586 | HoInCu2 | # generated using pymatgen
data_HoInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67741519
_cell_length_b 4.67741519
_cell_length_c 4.67741519
_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_HoInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61486400
_cell_length_b 6.61486400
_cell_length_c 6.61486400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.700506919058144,
1.9095467551072054,
4.67741519
],
[
0,
0,
0
],
[
4.050760378587216,
2.864320132660808,
7.0161227849999985
],
[
1.3502534595290718,
0.9547733775536018,
2.338707594999999
]
] | [
[
4.050760378587217,
0,
2.3387075949999994
],
[
1.3502534595290716,
3.819093510214411,
2.3387075949999994
],
[
0,
0,
4.67741519
]
] | [
67,
49,
29,
29
] | [
1,
1,
1
] | -0.325238 | 0 | 0 | 225 | 225 | [
"Ho",
"In",
"Cu"
] |
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