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-1106386 | mp-1106386 | BH6N | # generated using pymatgen
data_BH6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50332700
_cell_length_b 4.51178600
_cell_length_c 4.70140693
_cell_angle_alpha 87.85803581
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | # generated using pymatgen
data_BH6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51178600
_cell_length_b 5.50332700
_cell_length_c 4.70140693
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.14196419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BH... | [
[
0.5559436926747985,
3.9462627419838565,
4.831943119308
],
[
3.780124307490444,
0.751859255792073,
2.080279619308
],
[
0.9736775593980016,
2.217720300318141,
3.4921966844469994
],
[
3.362390440767241,
2.480401697457789,
0.7405331844470006
],
[
2.2... | [
[
4.511786,
0,
2.76267214166892e-16
],
[
-0.17571799983475708,
4.69812199777593,
2.878781474156842e-16
],
[
0,
0,
5.503327
]
] | [
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7
] | [
1,
1,
1
] | -0.312367 | 6.0083 | 0.052978 | 4 | 4 | [
"B",
"H",
"N"
] |
mp-1094274 | mp-1094274 | SrMg | # generated using pymatgen
data_SrMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95458554
_cell_length_b 6.95458554
_cell_length_c 6.05041997
_cell_angle_alpha 68.87208339
_cell_angle_beta 68.87208339
_cell_angle_gamma 33.33339154
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.32483799
_cell_length_b 3.98920200
_cell_length_c 6.05041997
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.10209735
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.070255907017975,
3.7596782044035812,
3.5748970791880144
],
[
2.0984427856135643,
1.8461257969377238,
0.05468853729514402
],
[
0.026506264654475146,
4.90853167643847,
0.08853692604929154
],
[
3.142192427977063,
0.697272324902837,
3.5410486904338687
]
... | [
[
3.8216130958356436,
0,
-1.1441179702673712
],
[
-0.6529144032041051,
5.605804001341307,
-2.18088195324947
],
[
0,
0,
6.95458554
]
] | [
38,
38,
12,
12
] | [
1,
1,
1
] | -0.028485 | 0 | 0.040824 | 12 | 12 | [
"Mg",
"Sr"
] |
mp-1096767 | mp-1096767 | Fe11MoC4 | # generated using pymatgen
data_Fe11MoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52682200
_cell_length_b 5.05055769
_cell_length_c 6.84420298
_cell_angle_alpha 89.60198068
_cell_angle_beta 89.96728444
_cell_angle_gamma 89.37895883
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe11MoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52682200
_cell_length_b 5.05055769
_cell_length_c 6.84420298
_cell_angle_alpha 89.60198068
_cell_angle_beta 89.96728444
_cell_angle_gamma 89.37895883
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7691585927969173,
0.16923521971694297,
1.7408167443752325
],
[
1.5371586087531917,
2.3239529249638613,
5.153781270208797
],
[
3.0338116123346226,
2.736271552094947,
1.7436504058892413
],
[
0.8041648773496005,
4.8566685103275615,
5.204889763088241
],
... | [
[
4.5268212620501265,
0,
0.0025847891408670937
],
[
0.054722975434184244,
5.050139348779296,
0.03508466743196147
],
[
0,
0,
6.84420298
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.068779 | 0 | 0.07939 | 1 | 1 | [
"C",
"Fe",
"Mo"
] |
mp-865517 | mp-865517 | YZnRh2 | # generated using pymatgen
data_YZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58784598
_cell_length_b 4.58784598
_cell_length_c 4.58784598
_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_YZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48819401
_cell_length_b 6.48819401
_cell_length_c 6.48819401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.648794111553542,
1.8729802782465066,
4.587845979999999
],
[
0,
0,
0
],
[
3.9731911673303135,
2.8094704173697598,
6.8817689699999995
],
[
1.3243970557767712,
0.9364901391232537,
2.29392299
]
] | [
[
3.973191167330314,
0,
2.2939229899999996
],
[
1.3243970557767706,
3.745960556493013,
2.2939229899999996
],
[
0,
0,
4.58784598
]
] | [
39,
30,
45,
45
] | [
1,
1,
1
] | -0.620319 | 0 | 0.021121 | 225 | 225 | [
"Y",
"Zn",
"Rh"
] |
mp-742 | mp-742 | Ti2Cu | # generated using pymatgen
data_Ti2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76111501
_cell_length_b 5.76111501
_cell_length_c 5.76111501
_cell_angle_alpha 150.51135571
_cell_angle_beta 150.51135571
_cell_angle_gamma 42.19130300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93247800
_cell_length_b 2.93247800
_cell_length_c 10.75002001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7480199399403529,
1.8735860787589895,
0.881003106281345
],
[
0.89148082553687,
0.9555188851355124,
3.3874447346509937
],
[
0,
0,
0
]
] | [
[
2.835914916981288,
0,
-0.7463335842948592
],
[
-0.1964141515040653,
2.8291049638945025,
-0.7463335847728025
],
[
0,
0,
5.76111501
]
] | [
22,
22,
29
] | [
1,
1,
1
] | -0.117664 | 0 | 0 | 139 | 139 | [
"Ti",
"Cu"
] |
mp-1226470 | mp-1226470 | CeYCo4 | # generated using pymatgen
data_CeYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02053593
_cell_length_b 5.02053593
_cell_length_c 5.02053593
_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_CeYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10011000
_cell_length_b 7.10011000
_cell_length_c 7.10011000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.347911655992532,
3.0744378159523498,
7.530803895
],
[
0,
0,
0
],
[
2.8986048720539173,
3.588385436769472,
5.020535929999999
],
[
2.173226828141945,
1.5367065016735157,
3.7641443032495343
],
[
2.173226828141945,
1.5367065016735157,
6.276... | [
[
4.347911655992531,
0,
2.510267965
],
[
1.449303885330844,
4.0992504212698,
2.510267965
],
[
0,
0,
5.020535929999999
]
] | [
58,
39,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.177901 | 0 | 0.036601 | 216 | 216 | [
"Ce",
"Co",
"Y"
] |
mp-865257 | mp-865257 | DyZnRh2 | # generated using pymatgen
data_DyZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57337998
_cell_length_b 4.57337998
_cell_length_c 4.57337998
_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_DyZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46773599
_cell_length_b 6.46773599
_cell_length_c 6.46773599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6404421625594447,
1.867074558476657,
4.57337998
],
[
0,
0,
0
],
[
3.960663243839168,
2.800611837714985,
6.86006997
],
[
1.3202210812797226,
0.9335372792383279,
2.2866899899999997
]
] | [
[
3.9606632438391687,
0,
2.2866899899999997
],
[
1.3202210812797222,
3.734149116953313,
2.2866899899999997
],
[
0,
0,
4.57337998
]
] | [
66,
30,
45,
45
] | [
1,
1,
1
] | -0.657117 | 0 | 0 | 225 | 225 | [
"Dy",
"Zn",
"Rh"
] |
mp-1103438 | mp-1103438 | Dy2(NiB2)3 | # generated using pymatgen
data_Dy2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47193800
_cell_length_b 5.78104576
_cell_length_c 5.78104576
_cell_angle_alpha 96.75537609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy2(NiB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67974199
_cell_length_b 8.64311999
_cell_length_c 3.47193800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-9.721580099189169e-17,
1.5876545149111911,
3.994229420140365
],
[
-2.543135769235441e-16,
4.153255895505662,
1.1067885913218427
],
[
1.735969,
0,
1.0629744396345159e-16
],
[
-2.7208690227094853e-16,
4.443516325856337,
3.9482338500338514
],
[
-7.... | [
[
3.471938,
0,
2.1259488792690317e-16
],
[
-3.5152937791543583e-16,
5.740910410416853,
-0.6800277485377921
],
[
0,
0,
5.78104576
]
] | [
66,
66,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.568388 | 0 | 0.002455 | 65 | 65 | [
"B",
"Dy",
"Ni"
] |
mp-13026 | mp-13026 | YbZnPt | # generated using pymatgen
data_YbZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18253400
_cell_length_b 7.09408900
_cell_length_c 7.92693700
_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_YbZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18253400
_cell_length_b 7.09408900
_cell_length_c 7.92693700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1369005000000003,
3.37841800447,
6.448777276799
],
[
1.0456335,
0.16862649553,
2.485308776799
],
[
3.1369005,
6.9254625044700004,
5.4416282232010005
],
[
1.0456334999999999,
3.71567099553,
1.4781597232010002
],
[
1.0456334999999999,
4.61132... | [
[
4.182534,
0,
2.561063437712488e-16
],
[
-4.3438766933582243e-16,
7.094089,
4.3438766933582243e-16
],
[
0,
0,
7.926937
]
] | [
70,
70,
70,
70,
30,
30,
30,
30,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.926011 | 0 | 0 | 62 | 62 | [
"Pt",
"Yb",
"Zn"
] |
mp-1185916 | mp-1185916 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59133703
_cell_length_b 8.59133703
_cell_length_c 5.59134700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.30348985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23392600
_cell_length_b 16.87560400
_cell_length_c 5.59134700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9378253158417025,
1.3978367499999997,
1.5208215834947905
],
[
1.238307477230004,
4.193510249999999,
6.4618629551691145
],
[
0.8762664524133462,
1.3978367499999997,
4.572623384600253
],
[
3.00418331592039,
1.3978367499999997,
7.085400158979579
],
[
... | [
[
3.176132793071705,
0,
-0.6086524913360957
],
[
8.99157175290151e-16,
5.591347,
3.423712603236078e-16
],
[
0,
0,
8.59133703
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | 0.006471 | 0 | 0.069677 | 63 | 63 | [
"In",
"Mg"
] |
mp-961673 | mp-961673 | TiFeTe | # generated using pymatgen
data_TiFeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16019911
_cell_length_b 4.16019911
_cell_length_c 4.16019911
_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_TiFeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88341000
_cell_length_b 5.88341000
_cell_length_c 5.88341000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4018920760409417,
1.6983941746467843,
4.160199110000001
],
[
3.602838114061412,
2.5475912619701764,
6.240298665
],
[
0,
0,
0
]
] | [
[
3.602838114061412,
0,
2.0800995550000003
],
[
1.2009460380204708,
3.3967883492935687,
2.0800995550000003
],
[
0,
0,
4.16019911
]
] | [
22,
26,
52
] | [
1,
1,
1
] | -0.65089 | 1.1247 | 0 | 216 | 216 | [
"Ti",
"Fe",
"Te"
] |
mp-505727 | mp-505727 | NClO | # generated using pymatgen
data_NClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23503200
_cell_length_b 5.49458600
_cell_length_c 11.52728600
_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_NClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23503200
_cell_length_b 5.49458600
_cell_length_c 11.52728600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.8498758487280003,
1.3736465,
7.740964476724
],
[
0.7323598487279999,
4.1209395,
9.549964523276001
],
[
1.3851561512719999,
4.1209395,
3.7863215232760004
],
[
3.5026721512720003,
1.3736465,
1.9773214767240002
],
[
2.338220457648,
1.3736465,
... | [
[
4.235032,
0,
2.593209191543307e-16
],
[
-3.364463578769929e-16,
5.494586,
3.364463578769929e-16
],
[
0,
0,
11.527286
]
] | [
7,
7,
7,
7,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.403424 | 1.9908 | 0 | 62 | 62 | [
"Cl",
"N",
"O"
] |
mp-9564 | mp-9564 | Ca(MgAs)2 | # generated using pymatgen
data_Ca(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38133576
_cell_length_b 4.38133576
_cell_length_c 7.15060700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999636
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(MgAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38133576
_cell_length_b 4.38133576
_cell_length_c 7.15060700
_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,
0
],
[
-1.409736031418608e-16,
2.5295653340550994,
4.531818746569001
],
[
2.1906680005274373,
1.26478266702755,
2.618788253431002
],
[
2.1906680005274373,
1.26478266702755,
5.370177363070002
],
[
-1.409736031418608e-16,
2.52956533405509... | [
[
4.381336001054874,
0,
1.2411314768820918e-15
],
[
-2.190668000527437,
3.7943480010826494,
2.6827944072369177e-16
],
[
0,
0,
7.150607
]
] | [
20,
12,
12,
33,
33
] | [
1,
1,
1
] | -0.942102 | 1.2584 | 0 | 164 | 164 | [
"Ca",
"Mg",
"As"
] |
mp-1189914 | mp-1189914 | ZnSi(AgS2)2 | # generated using pymatgen
data_ZnSi(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62267200
_cell_length_b 6.46665000
_cell_length_c 10.24319719
_cell_angle_alpha 51.20365605
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_ZnSi(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46665000
_cell_length_b 6.62267200
_cell_length_c 10.24319719
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.79634395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.7960591744886845,
4.544106656767999,
2.5719095030391146
],
[
5.029323934303704,
2.078565343232,
6.583381856193608
],
[
5.04951243946399,
5.401491019232,
4.616058565500358
],
[
1.8162476796489686,
1.2211809807679999,
0.6045862123458662
],
[
1.71... | [
[
6.466529519630041,
0,
0.03947396931238846
],
[
-4.0552170333014e-16,
6.622672,
4.0552170333014e-16
],
[
0,
0,
7.983470736996598
]
] | [
30,
30,
14,
14,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.747731 | 1.6859 | 0 | 7 | 7 | [
"Ag",
"S",
"Si",
"Zn"
] |
mp-5457 | mp-5457 | Pr3Co11B4 | # generated using pymatgen
data_Pr3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15499421
_cell_length_b 5.15499421
_cell_length_c 9.73394300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15499421
_cell_length_b 5.15499421
_cell_length_c 9.73394300
_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,
3.317142829483
],
[
0,
0,
6.416800170517
],
[
0,
0,
0
],
[
2.5774970013694447,
1.374191089448799e-16,
4.866971500000001
],
[
3.866245502054166,
2.23217800102641,
4.866971500000002
],
[
1.2887485006847221,
2.2321780010264... | [
[
5.154994002738889,
0,
1.4602909519829618e-15
],
[
-2.5774970013694456,
4.464356002052821,
3.156523579449819e-16
],
[
0,
0,
9.733943
]
] | [
59,
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.253496 | 0 | 0.027784 | 191 | 191 | [
"B",
"Co",
"Pr"
] |
mp-753408 | mp-753408 | KLiCoO2 | # generated using pymatgen
data_KLiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71086211
_cell_length_b 5.71086211
_cell_length_c 8.36646467
_cell_angle_alpha 60.92859170
_cell_angle_beta 60.92859170
_cell_angle_gamma 34.51888808
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KLiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90741600
_cell_length_b 3.38881400
_cell_length_c 8.36646467
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.58462962
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6996723624867762,
4.295957252050786,
7.666636406566569
],
[
3.0498741303721957,
1.083989288645215,
1.8485692929023052
],
[
2.3898518465220304,
4.711735660555395,
4.692628629284467
],
[
2.359694646336942,
0.668210880140606,
4.822577070184407
],
[
... | [
[
3.3010868325208045,
0,
0.7660848852611006
],
[
1.4484596603381676,
5.379946540696001,
1.2538284855034283
],
[
0,
0,
7.4952923287043465
]
] | [
19,
19,
3,
3,
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.593594 | 1.6345 | 0.015908 | 12 | 12 | [
"Co",
"K",
"Li",
"O"
] |
mp-1581 | mp-1581 | As2O3 | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68540800
_cell_length_b 8.30977000
_cell_length_c 11.69823108
_cell_angle_alpha 56.30911471
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30977000
_cell_length_b 4.68540800
_cell_length_c 11.69823108
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.69088529
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8398464744639993,
5.589649626712486,
0.31327976599905455
],
[
1.4971424744639998,
6.662514458926127,
2.3460903196522955
],
[
0.8455615255359998,
2.578459763713256,
8.061121668558327
],
[
3.1882655255359995,
1.5055949314996153,
6.028311114905086
],
... | [
[
4.685408,
0,
2.868984954949701e-16
],
[
-5.001524510035162e-16,
8.168109390425743,
-1.5278306316273413
],
[
0,
0,
9.902232066184721
]
] | [
33,
33,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.629085 | 3.6301 | 0 | 14 | 14 | [
"As",
"O"
] |
mp-866060 | mp-866060 | CaPrAg2 | # generated using pymatgen
data_CaPrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29737389
_cell_length_b 5.29737389
_cell_length_c 5.29737389
_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_CaPrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49161800
_cell_length_b 7.49161800
_cell_length_c 7.49161800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0584402413895955,
2.1626438345404035,
5.297373890000001
],
[
0,
0,
0
],
[
4.587660362084392,
3.243965751810605,
7.946060835000001
],
[
1.5292201206947975,
1.0813219172702027,
2.6486869450000006
]
] | [
[
4.587660362084392,
0,
2.6486869450000006
],
[
1.5292201206947964,
4.325287669080807,
2.6486869450000015
],
[
0,
0,
5.297373889999999
]
] | [
20,
59,
47,
47
] | [
1,
1,
1
] | -0.315124 | 0 | 0 | 225 | 225 | [
"Ag",
"Ca",
"Pr"
] |
mp-1028698 | mp-1028698 | WSe2 | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 40.13790100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998037
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706901
_cell_length_b 3.32706901
_cell_length_c 40.13790100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.891828107859833e-17,
1.9208839985557837,
3.767263112057996
],
[
9.891828107859833e-17,
1.9208839985557837,
28.836151801727
],
[
1.6635349985828842,
0.9604419992778916,
11.301749198272999
],
[
1.6635349985828842,
0.9604419992778916,
36.370637887942
],... | [
[
3.3270699971657676,
0,
9.424822242070105e-16
],
[
-1.6635349985828838,
2.881325997833675,
2.0372422068194268e-16
],
[
0,
0,
40.137901
]
] | [
74,
74,
74,
74,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.872056 | 1.6769 | 0.000157 | 164 | 164 | [
"W",
"Se"
] |
mp-1039471 | mp-1039471 | MgCd | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86589094
_cell_length_b 5.86589094
_cell_length_c 7.42581310
_cell_angle_alpha 76.58145329
_cell_angle_beta 76.58145329
_cell_angle_gamma 32.07746327
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27512399
_cell_length_b 3.24134000
_cell_length_c 7.42581310
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.97282353
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6206699994359592,
5.405701396032355,
6.053334786464241
],
[
1.6206699994359592,
1.2423522988584141,
5.063596905508044
],
[
1.6206699994359592,
1.8569580792228055,
2.0289699177601377
],
[
-7.91799638714439e-16,
3.660784248073015,
4.055083458319071
],
... | [
[
3.241339998871919,
0,
1.9847483272833906e-16
],
[
-1.6206699994359595,
5.470748596848888,
-1.361254958844319
],
[
0,
0,
7.4258131
]
] | [
12,
12,
12,
48,
48,
48
] | [
1,
1,
1
] | -0.063627 | 0 | 0.035304 | 8 | 8 | [
"Cd",
"Mg"
] |
mp-754053 | mp-754053 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68367700
_cell_length_b 5.73324223
_cell_length_c 5.08808510
_cell_angle_alpha 91.17630900
_cell_angle_beta 89.99889404
_cell_angle_gamma 90.00139820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08808510
_cell_length_b 4.68367700
_cell_length_c 5.73324223
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.17630900
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
0.11957650795846843,
1.1150325146640045,
4.806555056453197
],
[
4.56419615514229,
3.971980308176265,
1.0312548854332082
],
[
2.22217746937108,
1.11500707959989,
1.939864331277641
],
[
2.461595193729679,
3.9720057432403797,
3.8979456106087635
],
[
... | [
[
4.6836769986053985,
0,
0.00011429667658749517
],
[
0.0000956644953603217,
5.087012822840269,
0.1044534152098177
],
[
0,
0,
5.73324223
]
] | [
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.100451 | 1.7286 | 0.020666 | 14 | 14 | [
"F",
"Fe",
"O"
] |
mp-1183222 | mp-1183222 | AgPd | # generated using pymatgen
data_AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85903977
_cell_length_b 2.85903977
_cell_length_c 4.70011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999458
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85903977
_cell_length_b 2.85903977
_cell_length_c 4.70011400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
2.350057
],
[
-4.388726420879318e-16,
1.6506673357573198,
3.8667716932969525e-16
]
] | [
[
2.8590400042218866,
0,
8.099001176925372e-16
],
[
-1.429520002110944,
2.4760010036359796,
1.7506569514827424e-16
],
[
0,
0,
4.700114
]
] | [
47,
46
] | [
1,
1,
1
] | -0.045079 | 0 | 0.013803 | 187 | 187 | [
"Ag",
"Pd"
] |
mp-4699 | mp-4699 | NaTaO3 | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55708168
_cell_length_b 5.55708168
_cell_length_c 7.90282600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.51470065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82352200
_cell_length_b 7.89412000
_cell_length_c 7.90282600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0044568791022287675,
5.502967054469166,
1.9757064999999996
],
[
5.5027049794388505,
0.05389040362863244,
5.927119500000001
],
[
2.769022611405558,
2.763125143609298,
1.9757064999999996
],
[
2.738139247135522,
2.793732314488501,
5.927119500000001
],
... | [
[
5.55708168,
0,
3.402731146006198e-16
],
[
-0.04991982145891983,
5.556857458097799,
3.402731146006198e-16
],
[
0,
0,
7.902826
]
] | [
11,
11,
11,
11,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.067274 | 2.389 | 0.001387 | 63 | 63 | [
"Na",
"Ta",
"O"
] |
mp-21148 | mp-21148 | PrInCu2 | # generated using pymatgen
data_PrInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81762598
_cell_length_b 4.81762598
_cell_length_c 4.81762598
_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_PrInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81315200
_cell_length_b 6.81315200
_cell_length_c 6.81315200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7814576564079374,
1.9667875704292923,
4.81762598
],
[
0,
0,
0
],
[
1.3907288282039694,
0.9833937852146455,
2.408812990000001
],
[
4.172186484611904,
2.950181355643939,
7.226438969999999
]
] | [
[
4.172186484611903,
0,
2.4088129899999995
],
[
1.3907288282039687,
3.9335751408585855,
2.4088129899999995
],
[
0,
0,
4.81762598
]
] | [
59,
49,
29,
29
] | [
1,
1,
1
] | -0.274273 | 0 | 0.023685 | 225 | 225 | [
"Cu",
"In",
"Pr"
] |
mp-1215772 | mp-1215772 | YbUTe6 | # generated using pymatgen
data_YbUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.93140323
_cell_length_b 12.93140323
_cell_length_c 4.39134900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.53546748
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YbUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37196400
_cell_length_b 25.49060001
_cell_length_c 4.39134900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7330115708981955,
2.1956745,
4.273801145123737
],
[
3.5775454684268313,
4.391349,
7.927364252973821
],
[
1.8321626584574884,
4.102537253385499e-33,
10.68236734404304
],
[
2.4589605898808173,
2.1956745,
1.4054899406895873
],
[
3.056573362467549,... | [
[
4.30904456468282,
0,
-0.739056268219759
],
[
1.681258132746416e-15,
4.391349,
2.6889257483944654e-16
],
[
0,
0,
12.93140323
]
] | [
70,
92,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.973806 | 0 | 0.027242 | 38 | 38 | [
"Te",
"U",
"Yb"
] |
mp-768764 | mp-768764 | Li2BiBO5 | # generated using pymatgen
data_Li2BiBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29804600
_cell_length_b 6.29804600
_cell_length_c 4.74691400
_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_Li2BiBO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29804600
_cell_length_b 6.29804600
_cell_length_c 4.74691400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.8923307030435467e-16,
4.7235345,
1.5745115000000003
],
[
-9.641102343478489e-17,
1.5745115,
1.5745115
],
[
-9.641102343478487e-17,
1.5745115,
4.7235345
],
[
4.746914,
4.7235345,
4.7235345
],
[
2.6021300881220006,
5.367664798411074e-33,
... | [
[
4.746914,
0,
2.9066465179638796e-16
],
[
-3.856440937391396e-16,
6.298046,
3.856440937391396e-16
],
[
0,
0,
6.298046
]
] | [
3,
3,
3,
3,
83,
83,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.0694 | 0 | 0.055984 | 129 | 129 | [
"B",
"Bi",
"Li",
"O"
] |
mp-1018031 | mp-1018031 | KInO2 | # generated using pymatgen
data_KInO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47963801
_cell_length_b 6.47963801
_cell_length_c 6.47963785
_cell_angle_alpha 30.08350338
_cell_angle_beta 30.08350338
_cell_angle_gamma 30.08350101
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KInO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36322811
_cell_length_b 3.36322811
_cell_length_c 18.54555100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.377356236804232,
1.4386854333101753,
4.112653350009683
],
[
0,
0,
0
],
[
1.2900200600646068,
0.7806709993062336,
1.679212857469454
],
[
3.464692413543857,
2.096699867314116,
6.5460938425499124
]
] | [
[
3.2479938568528124,
0,
0.8728344250096819
],
[
1.5067186167556512,
2.87737086662035,
0.8728344250096819
],
[
0,
0,
6.47963785
]
] | [
19,
49,
8,
8
] | [
1,
1,
1
] | -1.918142 | 2.0802 | 0 | 166 | 166 | [
"K",
"In",
"O"
] |
mp-862690 | mp-862690 | Ac | # generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02082114
_cell_length_b 4.02082114
_cell_length_c 13.00338000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998581
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | # generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02082114
_cell_length_b 4.02082114
_cell_length_c 13.00338000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | [
[
0,
0,
0
],
[
2.0104110011964123,
1.160711000787369,
9.752535
],
[
0,
0,
6.50169
],
[
1.77558627051774e-15,
2.3214220015747387,
3.2508450000000004
]
] | [
[
4.020822002392823,
0,
1.1390061727537687e-15
],
[
-2.01041100119641,
3.4821330023621075,
2.462042869522506e-16
],
[
0,
0,
13.00338
]
] | [
89,
89,
89,
89
] | [
1,
1,
1
] | 0 | 0 | 0 | 194 | 194 | [
"Ac"
] |
mp-14091 | mp-14091 | AlAgSe2 | # generated using pymatgen
data_AlAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01049566
_cell_length_b 7.01049566
_cell_length_c 7.01049566
_cell_angle_alpha 128.94092151
_cell_angle_beta 128.94092151
_cell_angle_gamma 75.10565212
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AlAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04271600
_cell_length_b 6.04271600
_cell_length_c 11.11572599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.430315741564185,
3.981724227786626,
0.900980001708827
],
[
2.104452031485391,
2.654482818524417,
-2.6042678285263903
],
[
0,
0,
0
],
[
3.7785883214065974,
1.3272414092622087,
0.9009800012383913
],
[
3.0554956369510324,
0.6636207046311043,
... | [
[
5.4527246113278025,
0,
-2.6042678289968264
],
[
-1.2438205483570208,
5.308965637048835,
-2.6042678280559546
],
[
0,
0,
7.01049566
]
] | [
13,
13,
47,
47,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.855273 | 1.7174 | 0 | 122 | 122 | [
"Al",
"Ag",
"Se"
] |
mp-1004375 | mp-1004375 | MgMn4O8 | # generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04669049
_cell_length_b 6.04669049
_cell_length_c 6.04669049
_cell_angle_alpha 122.35277100
_cell_angle_beta 122.01743585
_cell_angle_gamma 86.25546541
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MgMn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83039800
_cell_length_b 5.86137800
_cell_length_c 8.82613000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.923061669695226,
1.8857870808441861,
1.0823706482457032
],
[
1.3595727839535512,
3.671223847910235,
-0.48493281396291227
],
[
-1.137205406171143,
3.671223847910235,
0.8890229740812484
],
[
2.1715338342780797,
1.1986862558704823,
-2.100538537395121
],... | [
[
5.10805862232748,
0,
-2.8109211853797937
],
[
-1.5633078920808117,
4.882751740859177,
-2.8408723821090054
],
[
0,
0,
6.04669049
]
] | [
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.067819 | 0.2456 | 0.040051 | 44 | 44 | [
"Mg",
"Mn",
"O"
] |
mp-1224051 | mp-1224051 | In5SnSb3Te | # generated using pymatgen
data_In5SnSb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68074900
_cell_length_b 8.16248875
_cell_length_c 8.17523862
_cell_angle_alpha 80.24415843
_cell_angle_beta 65.91478599
_cell_angle_gamma 65.85099036
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In5SnSb3Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68074900
_cell_length_b 8.16248875
_cell_length_c 8.17523862
_cell_angle_alpha 80.24415843
_cell_angle_beta 65.91478599
_cell_angle_gamma 65.85099036
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.094380602616752,
0.02733456967515576,
10.884350571825644
],
[
4.925928731697747,
6.027630122729994,
5.460874756004859
],
[
6.619344671102232,
4.4603463371621475,
9.597547509512873
],
[
2.453379577033229,
2.937900183595508,
2.6378974841601956
],
[
... | [
[
6.09911980075262,
0,
2.7263794411395335
],
[
3.0395389822598973,
7.448111628107837,
1.3831335960216964
],
[
0,
0,
8.17523862
]
] | [
49,
49,
49,
49,
49,
50,
51,
51,
51,
52
] | [
1,
1,
1
] | -0.214593 | 0.0669 | 0.015399 | 1 | 1 | [
"In",
"Sb",
"Sn",
"Te"
] |
mp-1220005 | mp-1220005 | Pr(Co5Mo)2 | # generated using pymatgen
data_Pr(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66839500
_cell_length_b 6.46344455
_cell_length_c 6.46344455
_cell_angle_alpha 97.29867750
_cell_angle_beta 111.17012531
_cell_angle_gamma 68.82987469
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66839500
_cell_length_b 8.50722800
_cell_length_c 8.54035200
_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
],
[
3.8703539759315273,
4.708113690715346,
2.933066848176964
],
[
2.6511913633098168,
1.3190818884861413,
6.081123057112747
],
[
4.842843683247661,
4.653664005852839,
6.885399717696577
],
[
1.678701655993683,
1.3735315733486477,
... | [
[
4.353335674083311,
0,
1.6859360559578174
],
[
2.1682096651580327,
6.027195579201487,
0.8648096604999624
],
[
0,
0,
6.463444188831931
]
] | [
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42
] | [
1,
1,
1
] | 0.018119 | 0 | 0.065648 | 71 | 71 | [
"Co",
"Mo",
"Pr"
] |
mp-1072041 | mp-1072041 | GdCu4Au | # generated using pymatgen
data_GdCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04955700
_cell_length_b 5.04955700
_cell_length_c 5.04955700
_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_GdCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14115199
_cell_length_b 7.14115199
_cell_length_c 7.14115199
_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
],
[
2.9153660086014517,
3.595761409177553,
5.049557
],
[
2.192095036481493,
1.550042173091918,
3.7968149286484993
],
[
2.1920950364814944,
1.5500421730919187,
6.3022990713514995
],
[
4.361907952841367,
1.550042173091918,
5.049556... | [
[
4.373044639857539,
0,
2.5247784999999996
],
[
1.4576815466191788,
4.122946025699666,
2.5247784999999996
],
[
0,
0,
5.049557
]
] | [
64,
29,
29,
29,
29,
79
] | [
1,
1,
1
] | -0.318305 | 0 | 0 | 216 | 216 | [
"Au",
"Cu",
"Gd"
] |
mp-1225132 | mp-1225132 | EuTmB12 | # generated using pymatgen
data_EuTmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81311900
_cell_length_b 5.81311900
_cell_length_c 4.10831900
_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_EuTmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81311900
_cell_length_b 5.81311900
_cell_length_c 4.10831900
_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
],
[
4.108319,
2.9065595,
2.9065595000000006
],
[
0.8206285036119999,
1.1809518380950016e-33,
2.9065595
],
[
0.8206285036119997,
2.9065595,
2.2822444292219247e-16
],
[
2.0541595,
0.8733048673699999,
3.7789284552110005
],
[
... | [
[
4.108319,
0,
2.515619856613127e-16
],
[
-3.5595087882063316e-16,
5.813119,
3.5595087882063316e-16
],
[
0,
0,
5.813119
]
] | [
63,
69,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.416353 | 0 | 0.03254 | 123 | 123 | [
"B",
"Eu",
"Tm"
] |
mp-437 | mp-437 | MgAu | # generated using pymatgen
data_MgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30523700
_cell_length_b 3.30523700
_cell_length_c 3.30523700
_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_MgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30523700
_cell_length_b 3.30523700
_cell_length_c 3.30523700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.6526185,
1.6526185,
1.6526185000000002
],
[
0,
0,
0
]
] | [
[
3.305237,
0,
2.0238739562367e-16
],
[
-2.0238739562367e-16,
3.305237,
2.0238739562367e-16
],
[
0,
0,
3.305237
]
] | [
12,
79
] | [
1,
1,
1
] | -0.607085 | 0 | 0 | 221 | 221 | [
"Mg",
"Au"
] |
mp-1030775 | mp-1030775 | Te2Mo2SeS | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40026040
_cell_length_b 3.40026040
_cell_length_c 38.64391700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000776
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40026040
_cell_length_b 3.40026040
_cell_length_c 38.64391700
_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,
25.87867189739
],
[
0,
0,
11.361427529751001
],
[
0,
0,
29.628213876066003
],
[
0,
0,
15.108612229490003
],
[
0,
0,
35.015485057202
],
[
0,
0,
20.493873926942005
],
[
1.7001300005877156,
0.981570667004321... | [
[
3.4002600011754294,
0,
9.63215264938798e-16
],
[
-1.700130000587714,
2.944712001012965,
2.0820590075637496e-16
],
[
0,
0,
38.643917
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.769641 | 0.3228 | 0.056034 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-1095668 | mp-1095668 | TaFeAs | # generated using pymatgen
data_TaFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76615000
_cell_length_b 6.30413300
_cell_length_c 7.11129400
_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_TaFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76615000
_cell_length_b 6.30413300
_cell_length_c 7.11129400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9415375,
0.137776826715,
2.2773350131480004
],
[
0.9415374999999998,
3.289843326715,
1.2783119868520003
],
[
2.8246124999999997,
6.166356173285,
4.833958986852
],
[
2.8246125,
3.014289673285,
5.832982013148
],
[
0.9415375,
0.891183761545,
... | [
[
3.76615,
0,
2.3061017713044024e-16
],
[
-3.8601681499246006e-16,
6.304133,
3.8601681499246006e-16
],
[
0,
0,
7.111294
]
] | [
73,
73,
73,
73,
26,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.38968 | 0 | 0 | 62 | 62 | [
"As",
"Fe",
"Ta"
] |
mp-7555 | mp-7555 | LiMgSnPd | # generated using pymatgen
data_LiMgSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61185084
_cell_length_b 4.61185084
_cell_length_c 4.61185084
_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_LiMgSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52214201
_cell_length_b 6.52214201
_cell_length_c 6.52214201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.331326661968201,
0.9413901106521653,
2.3059254200000003
],
[
2.6626533239364023,
1.88278022130433,
4.611850840000001
],
[
0,
0,
0
],
[
3.993979985904603,
2.8241703319564957,
6.917776260000001
]
] | [
[
3.9939799859046023,
0,
2.3059254200000003
],
[
1.331326661968201,
3.765560442608661,
2.3059254200000003
],
[
0,
0,
4.61185084
]
] | [
3,
12,
50,
46
] | [
1,
1,
1
] | -0.589161 | 0 | 0 | 216 | 216 | [
"Li",
"Mg",
"Sn",
"Pd"
] |
mp-1184587 | mp-1184587 | Hf2MnOs | # generated using pymatgen
data_Hf2MnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54524562
_cell_length_b 4.54524562
_cell_length_c 4.54524562
_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_Hf2MnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42794800
_cell_length_b 6.42794800
_cell_length_c 6.42794800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9362981733599516,
2.7833831311550408,
6.81786843
],
[
1.3120993911199836,
0.9277943770516799,
2.27262281
],
[
2.624198782239968,
1.8555887541033598,
4.545245619999999
],
[
0,
0,
0
]
] | [
[
3.936298173359951,
0,
2.2726228100000005
],
[
1.3120993911199836,
3.7111775082067213,
2.27262281
],
[
0,
0,
4.545245619999999
]
] | [
72,
72,
25,
76
] | [
1,
1,
1
] | -0.440319 | 0 | 0.012805 | 225 | 225 | [
"Hf",
"Mn",
"Os"
] |
mp-1101214 | mp-1101214 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10288284
_cell_length_b 3.63321200
_cell_length_c 9.40799966
_cell_angle_alpha 90.00006237
_cell_angle_beta 89.24870025
_cell_angle_gamma 90.00003387
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10288284
_cell_length_b 3.63321200
_cell_length_c 9.40799966
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
1.551309091205873,
1.8166059999986208,
4.683654920472213
],
[
0,
0,
0
],
[
0.00000104803467838187,
1.8166059999986208,
9.407997682512004
],
[
1.5513080431711945,
0,
4.683656897960209
],
[
1.5347483745695594,
3.6332083667852415,
8.13378359... | [
[
3.102616086342389,
0,
-0.040685864079581954
],
[
0.00000209606935676374,
3.6332119999972416,
-0.00000395497599204966
],
[
0,
0,
9.40799966
]
] | [
23,
23,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.782842 | 1.4003 | 0.0775 | 71 | 71 | [
"F",
"O",
"V"
] |
mp-1103176 | mp-1103176 | YSiPt | # generated using pymatgen
data_YSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31523400
_cell_length_b 7.02064500
_cell_length_c 7.46906300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31523400
_cell_length_b 7.02064500
_cell_length_c 7.46906300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.0788084999999996,
7.004729197785,
2.2266770615600007
],
[
1.0788084999999998,
3.4944066977849997,
1.5078544384400003
],
[
3.2364255,
0.015915802215,
5.24238593844
],
[
3.2364255,
3.5262383022150003,
5.961208561560001
],
[
1.0788084999999998,
... | [
[
4.315234,
0,
2.642318752835915e-16
],
[
-4.2989052135999346e-16,
7.020645,
4.2989052135999346e-16
],
[
0,
0,
7.469063
]
] | [
39,
39,
39,
39,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.196858 | 0 | 0 | 62 | 62 | [
"Pt",
"Si",
"Y"
] |
mp-1207099 | mp-1207099 | Ho(PPd)2 | # generated using pymatgen
data_Ho(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73169236
_cell_length_b 5.73169236
_cell_length_c 5.73169236
_cell_angle_alpha 138.22855712
_cell_angle_beta 138.22855712
_cell_angle_gamma 60.55313254
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08675600
_cell_length_b 4.08675600
_cell_length_c 9.89980000
_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
],
[
1.2702802481535755,
1.4709096333409906,
3.329024264538124
],
[
1.992009703265915,
2.3066297901597546,
-0.5112312475747641
],
[
2.724686959209756,
0.9443848558751862,
1.4088965085509468
],
[
0.5376029922097347,
2.833154567625559,
... | [
[
3.818228942709766,
0,
-1.4569496713797867
],
[
-0.5559389912902757,
3.777539423500745,
-1.4569496716568533
],
[
0,
0,
5.73169236
]
] | [
67,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.916426 | 0 | 0.026588 | 139 | 139 | [
"Ho",
"P",
"Pd"
] |
mp-978542 | mp-978542 | SmErIn2 | # generated using pymatgen
data_SmErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35027821
_cell_length_b 5.35027821
_cell_length_c 5.35027821
_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_SmErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56643601
_cell_length_b 7.56643601
_cell_length_c 7.56643601
_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
],
[
3.088984564782889,
2.1842419327385576,
5.350278210000001
],
[
1.5444922823914424,
1.0921209663692788,
2.675139104999999
],
[
4.633476847174333,
3.2763628991078364,
8.025417315
]
] | [
[
4.633476847174334,
0,
2.6751391049999995
],
[
1.5444922823914438,
4.368483865477115,
2.6751391049999995
],
[
0,
0,
5.35027821
]
] | [
62,
68,
49,
49
] | [
1,
1,
1
] | -0.458107 | 0 | 0 | 225 | 225 | [
"Sm",
"Er",
"In"
] |
mp-22020 | mp-22020 | Ca2NiOsO6 | # generated using pymatgen
data_Ca2NiOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40784820
_cell_length_b 5.61523934
_cell_length_c 7.70875249
_cell_angle_alpha 90.03181934
_cell_angle_beta 90.29463681
_cell_angle_gamma 89.97604025
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2NiOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40784820
_cell_length_b 5.61523934
_cell_length_c 9.39366489
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.85286652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.328430461462383,
0.33050167760259186,
1.9101112444117914
],
[
2.784978468497371,
3.139176337235696,
1.9020027646004947
],
[
0.08167298168116432,
5.284730696941468,
5.767721448619255
],
[
2.6251249793104883,
2.4760672677843436,
5.7758145046887
],
[
... | [
[
5.407776697326177,
0,
-0.027809101014193066
],
[
0.0023321559262230508,
5.61523798978205,
-0.003118435634787685
],
[
0,
0,
7.70875249
]
] | [
20,
20,
20,
20,
28,
28,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.25825 | 0 | 0 | 14 | 14 | [
"Ca",
"Ni",
"O",
"Os"
] |
mp-1027802 | mp-1027802 | Mo3W(Se3S)2 | # generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28625584
_cell_length_b 3.28625584
_cell_length_c 37.34625500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999687
_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 3.28625584
_cell_length_b 3.28625584
_cell_length_c 37.34625500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.643127997736272,
0.9486603319646371,
33.83906819295
],
[
1.643127997736272,
0.9486603319646371,
19.80643695423
],
[
2.8285255610813267e-16,
1.897320663929274,
26.822491149804996
],
[
2.8285255610813267e-16,
1.897320663929274,
12.78974787232
],
[
... | [
[
3.2862559954725437,
0,
9.309205584989289e-16
],
[
-1.6431279977362716,
2.845980995893911,
2.0122513478176482e-16
],
[
0,
0,
37.346255
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.018039 | 0.8462 | 0.056376 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1206098 | mp-1206098 | ZrMnF6 | # generated using pymatgen
data_ZrMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91617293
_cell_length_b 5.91617293
_cell_length_c 5.91617293
_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_ZrMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36673199
_cell_length_b 8.36673199
_cell_length_c 8.36673199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.415704033707875,
2.4152674847610838,
5.91617293
],
[
0,
0,
0
],
[
2.581496884667502,
3.595014548762574,
4.471283763824889
],
[
4.2499111827482485,
1.235520420759594,
7.361062096175109
],
[
2.581496884667502,
3.595014548762574,
7.3610620... | [
[
5.123556050561814,
0,
2.958086465
],
[
1.7078520168539382,
4.830534969522166,
2.958086465
],
[
0,
0,
5.916172929999999
]
] | [
40,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.663587 | 4.4939 | 0 | 225 | 225 | [
"F",
"Mn",
"Zr"
] |
mp-8751 | mp-8751 | RbLiS | # generated using pymatgen
data_RbLiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43508000
_cell_length_b 4.43508000
_cell_length_c 7.36859700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbLiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43508000
_cell_length_b 4.43508000
_cell_length_c 7.36859700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.21754,
0,
4.883463975780001
],
[
-1.357851631490611e-16,
2.21754,
2.48513302422
],
[
2.21754,
2.21754,
2.715703262981222e-16
],
[
0,
0,
0
],
[
2.21754,
0,
1.2880970729730001
],
[
-1.357851631490611e-16,
2.21754,
6.080499... | [
[
4.43508,
0,
2.715703262981222e-16
],
[
-2.715703262981222e-16,
4.43508,
2.715703262981222e-16
],
[
0,
0,
7.368597
]
] | [
37,
37,
3,
3,
16,
16
] | [
1,
1,
1
] | -1.345224 | 2.7587 | 0 | 129 | 129 | [
"Li",
"Rb",
"S"
] |
mp-1104896 | mp-1104896 | TlV5S8 | # generated using pymatgen
data_TlV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93633977
_cell_length_b 8.93633977
_cell_length_c 8.53970361
_cell_angle_alpha 75.57394893
_cell_angle_beta 75.57394893
_cell_angle_gamma 20.99302839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlV5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.57359799
_cell_length_b 3.25596800
_cell_length_c 8.53970361
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.67703043
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.600741302821849,
2.1108614606093346e-16,
-0.29657913294136456
],
[
-0.1970873331535783,
4.130524000983041,
-1.0637492641949136
],
[
1.9389488485373665,
7.092605372567998,
1.5288452722876757
],
[
0.8683590907991748,
1.168442629398082,
4.686837703439767
... | [
[
3.201482605643698,
0,
-0.593158265882731
],
[
-0.3941746663071566,
8.261048001966081,
-2.127498528389827
],
[
0,
0,
8.93633977
]
] | [
81,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.183156 | 0 | 0.019305 | 12 | 12 | [
"S",
"Tl",
"V"
] |
mp-862554 | mp-862554 | LiEr2Ir | # generated using pymatgen
data_LiEr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86578561
_cell_length_b 4.86578561
_cell_length_c 4.86578561
_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_LiEr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88126000
_cell_length_b 6.88126000
_cell_length_c 6.88126000
_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
],
[
4.213893947628761,
2.9796729855692474,
7.298678415
],
[
1.4046313158762533,
0.9932243285230815,
2.432892805
],
[
2.8092626317525076,
1.9864486570461652,
4.8657856100000005
]
] | [
[
4.213893947628761,
0,
2.4328928050000003
],
[
1.4046313158762538,
3.9728973140923296,
2.4328928050000003
],
[
0,
0,
4.86578561
]
] | [
3,
68,
68,
77
] | [
1,
1,
1
] | -0.621028 | 0 | 0 | 225 | 225 | [
"Er",
"Ir",
"Li"
] |
mp-763149 | mp-763149 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24089000
_cell_length_b 6.24089000
_cell_length_c 6.24089000
_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_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24089000
_cell_length_b 6.24089000
_cell_length_c 6.24089000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.92959511117,
3.9295951111700003,
3.9295951111700007
],
[
2.31129488883,
0.80915011117,
5.43173988883
],
[
5.43173988883,
2.31129488883,
0.8091501111700005
],
[
0.8091501111699997,
5.43173988883,
2.3112948888300004
],
[
2.1047339116100003,
2... | [
[
6.24089,
0,
3.8214429811653626e-16
],
[
-3.8214429811653626e-16,
6.24089,
3.8214429811653626e-16
],
[
0,
0,
6.24089
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.014804 | 3.2957 | 0.032569 | 198 | 198 | [
"F",
"Li",
"Mn"
] |
mp-1105068 | mp-1105068 | BaYFe4O7 | # generated using pymatgen
data_BaYFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47491245
_cell_length_b 6.47491245
_cell_length_c 6.47491245
_cell_angle_alpha 121.45587253
_cell_angle_beta 121.45587253
_cell_angle_gamma 87.49632515
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaYFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33191000
_cell_length_b 6.33191000
_cell_length_c 9.35477400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0792724114892625,
3.9327437838202113,
0.14142330400652536
],
[
0,
0,
0
],
[
0.0561784956818938,
2.153423673585351,
3.21826278780769
],
[
2.8225204049114048,
1.8315626786591273,
1.917377584202872
],
[
2.100256251352537,
4.51373064483316,
... | [
[
5.523374363731812,
0,
-3.096032921154851
],
[
-1.735428239258254,
5.243658378426948,
-3.0960329209396824
],
[
0,
0,
6.47491245
]
] | [
56,
39,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.177494 | 0 | 0.076598 | 82 | 82 | [
"Ba",
"Fe",
"O",
"Y"
] |
mp-1179886 | mp-1179886 | NaHF2 | # generated using pymatgen
data_NaHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82240634
_cell_length_b 3.82240634
_cell_length_c 3.24421977
_cell_angle_alpha 83.94140906
_cell_angle_beta 83.94140906
_cell_angle_gamma 96.94847709
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06818000
_cell_length_b 5.72334800
_cell_length_c 3.24421977
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.16070080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.4935541046358989,
0.9897811398841216,
2.5253527884976
],
[
2.8160279413222034,
3.396620492152808,
-0.38356331836828794
],
[
2.8172258241682466,
0.4638695018362206,
0.7216502399205775
],
[
0.027006014493154488,
2.6991380504681604,
2.9829207150445267
]... | [
[
3.2260991288302647,
0,
-0.342412510021845
],
[
-0.4547842063209146,
3.7669785192277194,
-0.4624223063717769
],
[
0,
0,
3.82240634
]
] | [
11,
1,
9,
9
] | [
1,
1,
1
] | -2.403161 | 6.4931 | 0.071424 | 5 | 5 | [
"F",
"H",
"Na"
] |
mp-998615 | mp-998615 | CaTlF3 | # generated using pymatgen
data_CaTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38215932
_cell_length_b 6.38215932
_cell_length_c 6.38215988
_cell_angle_alpha 60.09700276
_cell_angle_beta 60.09700276
_cell_angle_gamma 60.09699725
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39151440
_cell_length_b 6.39151440
_cell_length_c 15.62156411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.048971902695610345,
0.03465378652105302,
0.08465624243364962
],
[
3.73550477649944,
2.6433399142726963,
6.457453775830797
],
[
1.9858910207236375,
1.4052679127862766,
3.4329495576706446
],
[
5.672423894527467,
4.013954040537921,
9.805747091067795
],
... | [
[
5.532506732190203,
0,
3.1817175933971504
],
[
1.8405590154174563,
5.217372255503286,
3.18171759339715
],
[
0,
0,
6.38215988
]
] | [
20,
20,
81,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.310011 | 4.6512 | 0.011281 | 161 | 161 | [
"Ca",
"F",
"Tl"
] |
mp-7707 | mp-7707 | Zr(SiNi)2 | # generated using pymatgen
data_Zr(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56092596
_cell_length_b 5.56092596
_cell_length_c 5.56092596
_cell_angle_alpha 140.49369101
_cell_angle_beta 140.49369101
_cell_angle_gamma 57.10446095
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zr(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75883600
_cell_length_b 3.75883600
_cell_length_c 9.76923200
_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
],
[
1.9084490108876249,
2.1726874014472837,
-0.24637522454785324
],
[
1.1730195590493315,
1.3354324915457745,
3.2665645897166993
],
[
2.5391953194590187,
0.8770299732482647,
1.5100946826576036
],
[
0.5422732504779371,
2.6310899197447... | [
[
3.5376563539495596,
0,
-1.2703682972692159
],
[
-0.45618778401260385,
3.508119892993059,
-1.2703682975619375
],
[
0,
0,
5.56092596
]
] | [
40,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.793786 | 0 | 0 | 139 | 139 | [
"Zr",
"Si",
"Ni"
] |
mp-1308658 | mp-1308658 | BaYMnCuO5 | # generated using pymatgen
data_BaYMnCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83927901
_cell_length_b 8.89314567
_cell_length_c 7.86964103
_cell_angle_alpha 63.73676273
_cell_angle_beta 89.99014986
_cell_angle_gamma 89.99510018
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaYMnCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83927901
_cell_length_b 3.93482052
_cell_length_c 7.97511100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.000535496503756081,
3.5046434206759476,
1.7911485452442828
],
[
0.0010859241903989362,
7.032117084275061,
3.5316126267766035
],
[
0.0008315489374304085,
5.150968582765242,
7.346720687972479
],
[
0.0002732453834643601,
1.622175211151715,
5.6052852654718... | [
[
3.839278995961049,
0,
0.00032832743032211714
],
[
0.0010551301080099853,
7.057262109170034,
3.4822837837018463
],
[
0,
0,
8.89314567
]
] | [
56,
56,
39,
39,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.538631 | 0 | 0.050884 | 25 | 25 | [
"Ba",
"Cu",
"Mn",
"O",
"Y"
] |
mp-10481 | mp-10481 | RbAg3Te2 | # generated using pymatgen
data_RbAg3Te2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19404250
_cell_length_b 9.19404250
_cell_length_c 9.37912908
_cell_angle_alpha 67.93321888
_cell_angle_beta 67.93321888
_cell_angle_gamma 29.33818868
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAg3Te2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.78871600
_cell_length_b 4.65652800
_cell_length_c 9.37912908
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.85158025
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3282640003296495,
5.973740065753639,
6.397214998760434
],
[
-6.905516934841299e-16,
2.222534632194377,
-0.47216833126196467
],
[
-1.3487767371123614e-15,
1.0199608159620464,
3.405546193720645
],
[
-2.126913294988412e-15,
6.7675328777005115,
0.655476044... | [
[
4.6565280006593035,
0,
2.8513010555737203e-16
],
[
-2.3282640003296544,
8.196274697948015,
-3.4540824125015313
],
[
0,
0,
9.37912908
]
] | [
37,
37,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.527783 | 0.2597 | 0 | 12 | 12 | [
"Ag",
"Rb",
"Te"
] |
mp-775020 | mp-775020 | Mn2OF3 | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81309784
_cell_length_b 5.81309784
_cell_length_c 4.85173525
_cell_angle_alpha 86.97630579
_cell_angle_beta 86.97630579
_cell_angle_gamma 66.64752210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71461199
_cell_length_b 6.38707600
_cell_length_c 4.85173525
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.61940609
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.515163772791532,
2.6668454949227405,
7.09317666096198
],
[
2.422490347251773,
0,
3.034510834236722
],
[
4.937654120043304,
2.6668454949227405,
4.314589655198702
],
[
0,
0,
0
],
[
1.556857120662264,
1.8299307080150962,
2.863845226900655
... | [
[
4.844980694503546,
0,
0.25592382847344375
],
[
0.18534685107951787,
5.333690989845481,
2.3042338134505167
],
[
0,
0,
5.81309784
]
] | [
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.598301 | 0.9167 | 0.0794 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-770957 | mp-770957 | Be(CoO2)2 | # generated using pymatgen
data_Be(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46979764
_cell_length_b 5.46979764
_cell_length_c 5.46979764
_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_Be(CoO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73546201
_cell_length_b 7.73546201
_cell_length_c 7.73546201
_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
],
[
4.736983709800169,
3.349553303569908,
8.20469646
],
[
3.1579891398667805,
3.9078121874982266,
5.4697976399999995
],
[
4.736983709800171,
1.6747766517849538,
5.4697976399999995
],
[
2.368491854900086,
1.6747766517849534,
4.102... | [
[
4.736983709800169,
0,
2.7348988199999993
],
[
1.578994569933389,
4.466071071426545,
2.7348988199999993
],
[
0,
0,
5.4697976399999995
]
] | [
4,
4,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.797189 | 2.2683 | 0 | 227 | 227 | [
"Be",
"Co",
"O"
] |
mp-2424 | mp-2424 | LaZn5 | # generated using pymatgen
data_LaZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46173812
_cell_length_b 5.46173812
_cell_length_c 4.29865800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000150
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46173812
_cell_length_b 5.46173812
_cell_length_c 4.29865800
_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
],
[
2.149329,
1.0363705311361257e-16,
2.73086906
],
[
1.207276322410789e-15,
3.153335926162583,
8.255414356817465e-8
],
[
6.036381612053945e-16,
1.5766679630812914,
2.7308691012770723
],
[
2.1493290000000007,
2.3650019446219366,
... | [
[
4.298658,
0,
2.6321688801645815e-16
],
[
1.810914483616183e-15,
4.730003889243874,
-2.730868936168784
],
[
0,
0,
5.46173812
]
] | [
57,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.313606 | 0 | 0.006922 | 191 | 191 | [
"La",
"Zn"
] |
mp-1105097 | mp-1105097 | Ti4CoS8 | # generated using pymatgen
data_Ti4CoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58370593
_cell_length_b 6.58370593
_cell_length_c 8.12348237
_cell_angle_alpha 53.67908925
_cell_angle_beta 53.67908925
_cell_angle_gamma 62.36951045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti4CoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26474800
_cell_length_b 6.81807800
_cell_length_c 8.12348237
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.81645975
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.7972215557914626,
1.3191313608672584,
5.039056510983421
],
[
-1.0620985922997543,
3.901574297700367,
-1.6859689788486278
],
[
-1.107562142497172,
3.9543817354367787,
1.6476798949244866
],
[
3.842685105988882,
1.2663239231308452,
1.7054076372103077
],... | [
[
6.358518300420519,
0,
-1.7071698204732089
],
[
-3.623395336928809,
5.220705658567625,
-1.7205878157303436
],
[
0,
0,
6.780845168338346
]
] | [
22,
22,
22,
22,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.52178 | 0 | 0 | 12 | 12 | [
"Co",
"S",
"Ti"
] |
mp-10744 | mp-10744 | Si3Pt2 | # generated using pymatgen
data_Si3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94157022
_cell_length_b 3.94157022
_cell_length_c 12.11473600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si3Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94157022
_cell_length_b 3.94157022
_cell_length_c 12.11473600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9707850021659676,
1.1378333345260745,
5.267208573872001
],
[
-3.6791199732440443e-16,
2.2756666690521494,
11.324576573872001
],
[
-3.6791199732440443e-16,
2.2756666690521494,
6.847527426128002
],
[
1.9707850021659676,
1.1378333345260745,
0.790159426127... | [
[
3.941570004331935,
0,
1.1165559088672546e-15
],
[
-1.970785002165968,
3.4135000035782235,
2.413515676768764e-16
],
[
0,
0,
12.114736
]
] | [
14,
14,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.517508 | 0 | 0 | 194 | 194 | [
"Si",
"Pt"
] |
mp-1094338 | mp-1094338 | SrMg3 | # generated using pymatgen
data_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19482592
_cell_length_b 7.19482592
_cell_length_c 5.32790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999927
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19482592
_cell_length_b 7.19482592
_cell_length_c 5.32790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9959302500000016,
4.153934712240692,
-5.292488253566219e-8
],
[
1.3319767500000008,
2.076967356120346,
3.597412933537559
],
[
3.9959302500000016,
4.322002910697949,
3.597412904933776
],
[
3.9959302500000002,
0.9544495788315428,
1.6531551394778494
],
... | [
[
5.327907,
0,
3.2624021268523885e-16
],
[
2.385543662500625e-15,
6.230902068361036,
-3.597413039387323
],
[
0,
0,
7.1948259199999995
]
] | [
38,
38,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.015696 | 0 | 0.062165 | 194 | 194 | [
"Mg",
"Sr"
] |
mp-583266 | mp-583266 | MgZn | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36708529
_cell_length_b 5.36708529
_cell_length_c 8.79399500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999124
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36708529
_cell_length_b 5.36708529
_cell_length_c 8.79399500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
2.683543000320772,
1.5493440000910703,
4.963154898100002
],
[
9.893631100037893e-16,
3.0986880001821397,
3.830840101900001
],
[
0,
0,
4.3969975
],
[
9.893631100037893e-16,
3.0986880001821397,
0.5661573981000007
],
[
2.683543000320772,
1.54934... | [
[
5.367086000641544,
0,
1.52037172518283e-15
],
[
-2.6835430003207708,
4.6480320002732105,
3.286391910574672e-16
],
[
0,
0,
8.793995
]
] | [
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.072417 | 0 | 0.035628 | 194 | 194 | [
"Mg",
"Zn"
] |
mp-973771 | mp-973771 | Lu2MgHg | # generated using pymatgen
data_Lu2MgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19710756
_cell_length_b 5.19710756
_cell_length_c 5.19710756
_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_Lu2MgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34982000
_cell_length_b 7.34982000
_cell_length_c 7.34982000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5002757243867197,
1.06085513836341,
2.598553780000001
],
[
4.500827173160158,
3.1825654150902274,
7.795661339999999
],
[
3.0005514487734386,
2.121710276726818,
5.197107559999999
],
[
0,
0,
0
]
] | [
[
4.500827173160159,
0,
2.5985537799999996
],
[
1.5002757243867184,
4.243420553453636,
2.59855378
],
[
0,
0,
5.197107559999999
]
] | [
71,
71,
12,
80
] | [
1,
1,
1
] | -0.238498 | 0 | 0.020434 | 225 | 225 | [
"Lu",
"Mg",
"Hg"
] |
mp-1025373 | mp-1025373 | TcF6 | # generated using pymatgen
data_TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50846716
_cell_length_b 5.50846716
_cell_length_c 5.50846716
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36063000
_cell_length_b 6.36063000
_cell_length_c 6.36063000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc... | [
[
0,
0,
0
],
[
1.0805767566549087,
4.497644602168029,
0.7640831519056546
],
[
-1.0805767566549096,
4.497644602168029,
-0.7640831519056546
],
[
1.8386465395057694,
3.1846292228787076,
2.9082282876367436
],
[
0.7580697828508606,
1.313015379289321... | [
[
5.193432644713261,
0,
-1.8361557208140948
],
[
-2.596716322356631,
4.497644602168029,
-1.836155719592953
],
[
0,
0,
5.50846716
]
] | [
43,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.301724 | 0 | 0 | 229 | 229 | [
"Tc",
"F"
] |
mp-1184790 | mp-1184790 | GdErRu2 | # generated using pymatgen
data_GdErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81581862
_cell_length_b 4.81581862
_cell_length_c 4.81581862
_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_GdErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81059601
_cell_length_b 6.81059601
_cell_length_c 6.81059601
_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
],
[
2.7804141766254125,
1.9660497187990402,
4.81581862
],
[
4.170621264938118,
2.9490745781985606,
7.223727930000001
],
[
1.3902070883127058,
0.9830248593995192,
2.4079093099999995
]
] | [
[
4.170621264938119,
0,
2.40790931
],
[
1.3902070883127053,
3.9320994375980804,
2.4079093100000004
],
[
0,
0,
4.81581862
]
] | [
64,
68,
44,
44
] | [
1,
1,
1
] | -0.319893 | 0 | 0 | 225 | 225 | [
"Er",
"Gd",
"Ru"
] |
mp-580 | mp-580 | PuB2 | # generated using pymatgen
data_PuB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15737032
_cell_length_b 3.15737032
_cell_length_c 3.99102900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000673
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PuB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15737032
_cell_length_b 3.15737032
_cell_length_c 3.99102900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
1.5786849994099634,
0.9114543329972324,
1.9955145000000007
],
[
7.24556895940937e-16,
1.8229086659944649,
1.9955145000000005
]
] | [
[
3.157369998819926,
0,
8.944101271290522e-16
],
[
-1.5786849994099625,
2.7343629989916973,
1.9333317280554271e-16
],
[
0,
0,
3.991029
]
] | [
94,
5,
5
] | [
1,
1,
1
] | -0.401333 | 0 | 0.019726 | 191 | 191 | [
"Pu",
"B"
] |
mp-1223305 | mp-1223305 | KZnH5(SO5)2 | # generated using pymatgen
data_KZnH5(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64112800
_cell_length_b 5.86723099
_cell_length_c 8.30451215
_cell_angle_alpha 103.34450743
_cell_angle_beta 99.53565792
_cell_angle_gamma 95.48657765
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_KZnH5(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64112800
_cell_length_b 5.86723099
_cell_length_c 8.30451215
_cell_angle_alpha 103.34450743
_cell_angle_beta 99.53565792
_cell_angle_gamma 95.48657765
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.57219720654373,
0.011221210773056125,
3.3532922889481425
],
[
0.006884310999351997,
0.057734118702882725,
0.05436826775363676
],
[
4.000901914140359,
1.9161983958402191,
5.7746464807757185
],
[
-0.22923753922504,
3.7269456754282526,
0.4233611695280522
... | [
[
4.5770001118063695,
0,
-0.7688557009663662
],
[
-0.7963209994599727,
5.653002908340618,
-1.3541899697339264
],
[
0,
0,
8.30451215
]
] | [
19,
30,
1,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.767493 | 4.7696 | 0.011877 | 1 | 1 | [
"H",
"K",
"O",
"S",
"Zn"
] |
mp-760311 | mp-760311 | Na7SbO6 | # generated using pymatgen
data_Na7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39299520
_cell_length_b 6.39299520
_cell_length_c 6.39299557
_cell_angle_alpha 61.16445274
_cell_angle_beta 61.16445274
_cell_angle_gamma 61.16444897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50518428
_cell_length_b 6.50518428
_cell_length_c 15.52034896
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.495704628181545,
1.554358202661835,
6.854246678917234
],
[
2.975610536783776,
0.22656073516108377,
6.52291434033337
],
[
5.14384882404865,
2.73997997847185,
4.181785091735493
],
[
2.556218189366136,
1.8237336900323797,
4.325390562071362
],
[
4.... | [
[
5.600312531384916,
0,
3.0833240468747505
],
[
1.8221824143336791,
5.2955785045715285,
3.08332404687475
],
[
0,
0,
6.39299557
]
] | [
11,
11,
11,
11,
11,
11,
11,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.724386 | 1.7628 | 0.038238 | 146 | 146 | [
"Na",
"O",
"Sb"
] |
mp-1078630 | mp-1078630 | Ba2ThCu2S5 | # generated using pymatgen
data_Ba2ThCu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16921518
_cell_length_b 7.16921518
_cell_length_c 9.45330302
_cell_angle_alpha 65.47243334
_cell_angle_beta 65.47243334
_cell_angle_gamma 33.56588827
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ba2ThCu2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.72769201
_cell_length_b 4.14017600
_cell_length_c 9.45330302
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.69624185
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.2337660538587678,
2.22748607719238,
3.854341437365578
],
[
4.3397505418837286,
4.3010743982960715,
8.800863214362211
],
[
0,
0,
0
],
[
2.5279206658619846,
1.2406158185965948,
7.447421532147457
],
[
3.0455959298805113,
5.287944656891855,
... | [
[
4.033821032930537,
0,
0.932386833744402
],
[
1.5396955628119586,
6.52856047548845,
2.530786831973336
],
[
0,
0,
9.19203098601005
]
] | [
56,
56,
90,
29,
29,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.806086 | 0.9541 | 0 | 12 | 12 | [
"Ba",
"Cu",
"S",
"Th"
] |
mp-1105966 | mp-1105966 | Gd2Te3 | # generated using pymatgen
data_Gd2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34558100
_cell_length_b 11.87601500
_cell_length_c 12.10825400
_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_Gd2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34558100
_cell_length_b 11.87601500
_cell_length_c 12.10825400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0863952499999998,
2.2344722222500004,
5.847959759142
],
[
1.0863952499999998,
3.7035352777500004,
11.902086759142001
],
[
3.25918575,
9.64154277775,
6.260294240858001
],
[
3.25918575,
8.172479722250001,
0.20616724085800073
],
[
1.08639525,
... | [
[
4.345581,
0,
2.6609009310427774e-16
],
[
-7.271961878187978e-16,
11.876015,
7.271961878187978e-16
],
[
0,
0,
12.108254
]
] | [
64,
64,
64,
64,
64,
64,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.691717 | 0.0992 | 0 | 62 | 62 | [
"Gd",
"Te"
] |
mp-864896 | mp-864896 | Zr2CoTc | # generated using pymatgen
data_Zr2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60511918
_cell_length_b 4.60511918
_cell_length_c 4.60511918
_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_Zr2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51262200
_cell_length_b 6.51262200
_cell_length_c 6.51262200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9881501973349627,
2.8200480489260205,
6.907678769999999
],
[
1.3293833991116544,
0.9400160163086739,
2.30255959
],
[
2.6587667982233083,
1.880032032617347,
4.605119179999998
],
[
0,
0,
0
]
] | [
[
3.988150197334963,
0,
2.3025595899999995
],
[
1.3293833991116537,
3.760064065234694,
2.3025595899999995
],
[
0,
0,
4.60511918
]
] | [
40,
40,
27,
43
] | [
1,
1,
1
] | -0.364846 | 0 | 0 | 225 | 225 | [
"Zr",
"Co",
"Tc"
] |
mp-1022923 | mp-1022923 | YMg6Zr | # generated using pymatgen
data_YMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37211283
_cell_length_b 6.37211283
_cell_length_c 4.70732700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.63802273
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47468800
_cell_length_b 9.51813800
_cell_length_c 4.70732700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3536635,
3.1646979596123965,
2.8177599257582684
],
[
2.3536635,
0,
3.186056415
],
[
2.3536635,
3.1646979596123965,
-0.36829648924173164
],
[
-2.942608569323617e-16,
4.805644486838778,
4.278813531422743
],
[
-9.330286571838639e-17,
1.5237514... | [
[
4.707327,
0,
2.8824064715449565e-16
],
[
-3.875637226507481e-16,
6.329395919224793,
-0.7365929784834636
],
[
0,
0,
6.37211283
]
] | [
39,
12,
12,
12,
12,
12,
12,
40
] | [
1,
1,
1
] | -0.01185 | 0 | 0.042672 | 65 | 65 | [
"Mg",
"Y",
"Zr"
] |
mp-1185903 | mp-1185903 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02453470
_cell_length_b 6.02453470
_cell_length_c 7.93524964
_cell_angle_alpha 74.09969109
_cell_angle_beta 74.09969109
_cell_angle_gamma 33.57758685
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53549000
_cell_length_b 3.48030800
_cell_length_c 7.93524964
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.62830505
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.540423422839985e-16,
0.6648544810112211,
4.675691476732458
],
[
-5.054807503828888e-16,
4.243823263616191,
0.9113834627266664
],
[
1.7401540007325866,
5.5069373519359095,
-1.6055550803755025
],
[
1.7401540007325866,
2.421853837656062,
6.73612345317022... | [
[
3.480308001465173,
0,
2.1310740270206228e-16
],
[
-1.7401540007325862,
5.526545535495849,
-1.6505080579413587
],
[
0,
0,
7.93524964
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.001691 | 0 | 0.061516 | 8 | 8 | [
"In",
"Mg"
] |
mp-570615 | mp-570615 | BaThBr6 | # generated using pymatgen
data_BaThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38756400
_cell_length_b 9.66950400
_cell_length_c 13.42086000
_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_BaThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38756400
_cell_length_b 9.66950400
_cell_length_c 13.42086000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1937819999999997,
7.252128,
9.87549825552
],
[
2.193782,
2.417376,
3.54536174448
],
[
-4.440647671103448e-16,
7.252128,
3.3374055187800002
],
[
-1.480215890367816e-16,
2.417376,
10.083454481219999
],
[
-1.919721592535828e-17,
0.313514328192... | [
[
4.387564,
0,
2.686608104327079e-16
],
[
-5.920863561471264e-16,
9.669504,
5.920863561471264e-16
],
[
0,
0,
13.42086
]
] | [
56,
56,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.263334 | 2.1838 | 0.061449 | 51 | 51 | [
"Ba",
"Br",
"Th"
] |
mp-21387 | mp-21387 | CeInPd | # generated using pymatgen
data_CeInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67672760
_cell_length_b 7.67672760
_cell_length_c 4.06430600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67672760
_cell_length_b 7.67672760
_cell_length_c 4.06430600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4862355568620104e-15,
3.88196131175226,
-2.2412515655108582
],
[
1.0590893177107144e-15,
2.7662800409133315,
1.597112302252786
],
[
4.064306,
4.2766715100505004e-16,
4.482502659460799
],
[
2.032153,
1.6581844134577939,
-0.9573532846185042
],
[
... | [
[
4.064306,
0,
2.4886696668276913e-16
],
[
2.5453248745727246e-15,
6.6482413526655915,
-3.838364203797273
],
[
0,
0,
7.6767276
]
] | [
58,
58,
58,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.721095 | 0 | 0 | 189 | 189 | [
"Ce",
"In",
"Pd"
] |
mp-978517 | mp-978517 | SmCdPd2 | # generated using pymatgen
data_SmCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86844716
_cell_length_b 4.86844716
_cell_length_c 4.86844716
_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_SmCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88502400
_cell_length_b 6.88502400
_cell_length_c 6.88502400
_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
],
[
2.8107992783614706,
1.987535230283648,
4.8684471600000006
],
[
1.405399639180736,
0.9937676151418235,
2.434223580000001
],
[
4.216198917542204,
2.981302845425473,
7.30267074
]
] | [
[
4.216198917542203,
0,
2.4342235800000003
],
[
1.4053996391807346,
3.9750704605672977,
2.4342235800000003
],
[
0,
0,
4.86844716
]
] | [
62,
48,
46,
46
] | [
1,
1,
1
] | -0.677092 | 0 | 0.00642 | 225 | 225 | [
"Cd",
"Pd",
"Sm"
] |
mp-2627 | mp-2627 | DyAs | # generated using pymatgen
data_DyAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11974129
_cell_length_b 4.11974129
_cell_length_c 4.11974129
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82619401
_cell_length_b 5.82619401
_cell_length_c 5.82619401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
2.378533742773116,
1.6818773387958907,
4.11974129
],
[
0,
0,
0
]
] | [
[
3.5678006141596756,
0,
2.059870645
],
[
1.1892668713865575,
3.36375467759178,
2.0598706450000006
],
[
0,
0,
4.11974129
]
] | [
66,
33
] | [
1,
1,
1
] | -1.526118 | 0 | 0 | 225 | 225 | [
"Dy",
"As"
] |
mp-675324 | mp-675324 | BaCO3 | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48615500
_cell_length_b 5.46667700
_cell_length_c 7.06090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48615500
_cell_length_b 5.46667700
_cell_length_c 7.06090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.2430775,
0.059045578276999994,
3.530454
],
[
-1.7098421117259798e-16,
2.7923840782769997,
1.7098421117259798e-16
],
[
2.2430775,
0.000338933974,
1.3736963775104144e-16
],
[
-1.6738946597088044e-16,
2.733677433974,
3.530454
],
[
2.2430775,
1... | [
[
4.486155,
0,
2.7469776806144474e-16
],
[
-3.3473742450112275e-16,
5.466677,
3.3473742450112275e-16
],
[
0,
0,
7.060908
]
] | [
56,
56,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.607797 | 4.0966 | 0.075824 | 34 | 34 | [
"Ba",
"C",
"O"
] |
mp-1114180 | mp-1114180 | K2LiFeF6 | # generated using pymatgen
data_K2LiFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77037900
_cell_length_b 5.77037942
_cell_length_c 5.77037949
_cell_angle_alpha 59.99999821
_cell_angle_beta 59.99999710
_cell_angle_gamma 59.99999668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2LiFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16054851
_cell_length_b 8.16054851
_cell_length_c 8.16054851
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.997294854140671,
3.533621247486242,
8.65556892575818
],
[
1.6657649513802262,
1.1778737491620814,
2.885189641919396
],
[
3.331529902760448,
2.3557474983241624,
5.770379283838788
],
[
0,
0,
0
],
[
2.470802389162829,
3.5729999226682287,
7... | [
[
4.997295068920617,
0,
2.8851898802160685
],
[
1.6657647366002777,
4.711494996648321,
2.885189767029408
],
[
0,
0,
5.770378920432095
]
] | [
19,
19,
3,
26,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.981037 | 3.9473 | 0 | 225 | 225 | [
"F",
"Fe",
"K",
"Li"
] |
mp-3144 | mp-3144 | HoNbO4 | # generated using pymatgen
data_HoNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58774359
_cell_length_b 6.58774359
_cell_length_c 5.13885103
_cell_angle_alpha 68.75740513
_cell_angle_beta 68.75740513
_cell_angle_gamma 114.39482212
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13777000
_cell_length_b 11.07455200
_cell_length_c 5.13885103
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.97419220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0752825263370387,
3.0056581068183745,
-0.2757813012229772
],
[
2.5432597678154187,
1.7798730214891676,
2.9966651820630688
],
[
3.985386143144373,
0.5199001017793301,
-0.3851327593025664
],
[
-0.3668438489919155,
4.265631026528211,
3.1060166401426574
... | [
[
4.789690277743533,
0,
-1.8618960636461768
],
[
-1.171147983591076,
4.785531128307542,
-2.00496364551373
],
[
0,
0,
6.587743589999999
]
] | [
67,
67,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.574242 | 3.5028 | 0 | 15 | 15 | [
"Ho",
"Nb",
"O"
] |
mp-756225 | mp-756225 | Li3Co4SbO8 | # generated using pymatgen
data_Li3Co4SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00492988
_cell_length_b 6.00492988
_cell_length_c 6.17841881
_cell_angle_alpha 59.90966573
_cell_angle_beta 59.90966573
_cell_angle_gamma 61.72212858
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Co4SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30942801
_cell_length_b 6.16055400
_cell_length_c 6.17841881
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.73658486
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.7363637002082095,
4.961158659747396,
4.40126337455432
],
[
-1.6869978046895626,
2.480579329873698,
-0.12474097604698754
],
[
2.6376319091709157,
0,
1.6081395025506457
],
[
0,
0,
0
],
[
0.9506341044813531,
2.480579329873698,
1.483398526... | [
[
5.275263818341832,
0,
-2.8689326430940065
],
[
-3.3739956093791252,
4.961158659747396,
-0.2494819520939751
],
[
0,
0,
6.0852116481952985
]
] | [
3,
3,
3,
27,
27,
27,
27,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.728538 | 1.2593 | 0.020511 | 12 | 12 | [
"Co",
"Li",
"O",
"Sb"
] |
mp-1184197 | mp-1184197 | CeTmIn2 | # generated using pymatgen
data_CeTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42625259
_cell_length_b 5.42625259
_cell_length_c 5.42625259
_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_CeTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67388001
_cell_length_b 7.67388001
_cell_length_c 7.67388001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1328483935274036,
2.215258343492608,
5.426252589999999
],
[
0,
0,
0
],
[
4.6992725902911054,
3.322887515238913,
8.139378884999998
],
[
1.5664241967637031,
1.107629171746303,
2.713126295
]
] | [
[
4.6992725902911054,
0,
2.713126294999999
],
[
1.566424196763701,
4.430516686985218,
2.713126294999999
],
[
0,
0,
5.426252589999999
]
] | [
58,
69,
49,
49
] | [
1,
1,
1
] | -0.387322 | 0 | 0 | 225 | 225 | [
"Ce",
"In",
"Tm"
] |
mp-862924 | mp-862924 | PmInPd2 | # generated using pymatgen
data_PmInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89148046
_cell_length_b 4.89148046
_cell_length_c 4.89148046
_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_PmInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91759801
_cell_length_b 6.91759801
_cell_length_c 6.91759801
_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
],
[
2.824097560316794,
1.9969385356323919,
4.8914804599999995
],
[
4.236146340475192,
2.995407803448587,
7.33722069
],
[
1.4120487801583974,
0.9984692678161955,
2.445740229999999
]
] | [
[
4.236146340475193,
0,
2.4457402299999997
],
[
1.4120487801583967,
3.993877071264782,
2.4457402299999997
],
[
0,
0,
4.89148046
]
] | [
61,
49,
46,
46
] | [
1,
1,
1
] | -0.748716 | 0 | 0 | 225 | 225 | [
"In",
"Pd",
"Pm"
] |
mp-1111374 | mp-1111374 | K3SbCl6 | # generated using pymatgen
data_K3SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96382406
_cell_length_b 7.96382406
_cell_length_c 7.96382406
_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_K3SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26254799
_cell_length_b 11.26254799
_cell_length_c 11.26254799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2989579824099096,
1.6256087790249918,
3.981912030000002
],
[
6.896873947229728,
4.876826337074972,
11.945736090000002
],
[
4.597915964819819,
3.251217558049982,
7.963824060000001
],
[
0,
0,
0
],
[
3.3821626128979516,
4.970552436838436,
... | [
[
6.896873947229728,
0,
3.981912030000001
],
[
2.298957982409909,
6.502435116099961,
3.9819120300000006
],
[
0,
0,
7.963824059999999
]
] | [
19,
19,
19,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.840583 | 3.411 | 0.07029 | 225 | 225 | [
"Cl",
"K",
"Sb"
] |
mp-763303 | mp-763303 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55515600
_cell_length_b 4.55673000
_cell_length_c 9.02897300
_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_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55515600
_cell_length_b 4.55673000
_cell_length_c 9.02897300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04592052763599979,
3.39877832913,
6.086511960057
],
[
4.4650777901000005,
3.3281854679699996,
4.77199745195405e-16
],
[
0.04592052763599979,
3.39877832913,
2.9424610399430002
],
[
2.1874997901,
1.22854453203,
4.5144865
],
[
2.323498527636,
... | [
[
4.555156,
0,
2.7892286075084307e-16
],
[
-2.7901924045393594e-16,
4.55673,
2.7901924045393594e-16
],
[
0,
0,
9.028973
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.940552 | 0 | 0.059027 | 31 | 31 | [
"F",
"Mn",
"O"
] |
mp-1183421 | mp-1183421 | Be2NiRu | # generated using pymatgen
data_Be2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82988407
_cell_length_b 3.82988407
_cell_length_c 3.82988407
_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_Be2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41627399
_cell_length_b 5.41627399
_cell_length_c 5.41627399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1055922993897798,
0.7817718121261418,
1.9149420350000006
],
[
3.316776898169339,
2.3453154363784225,
5.744826104999999
],
[
2.21118459877956,
1.5635436242522822,
3.82988407
],
[
0,
0,
0
]
] | [
[
3.316776898169339,
0,
1.9149420349999993
],
[
1.1055922993897789,
3.127087248504563,
1.914942035
],
[
0,
0,
3.829884069999999
]
] | [
4,
4,
28,
44
] | [
1,
1,
1
] | -0.354153 | 0 | 0.004522 | 225 | 225 | [
"Be",
"Ni",
"Ru"
] |
mp-14448 | mp-14448 | Ba2SiTe4 | # generated using pymatgen
data_Ba2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68621000
_cell_length_b 7.65290600
_cell_length_c 9.73722568
_cell_angle_alpha 71.46258721
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65290600
_cell_length_b 7.68621000
_cell_length_c 9.73722568
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.53741279
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.291716504375594,
5.764657500000001,
7.270102559724031
],
[
1.9641281151186003,
1.9215525,
0.03408199801906482
],
[
5.632871806694972,
5.764657500000001,
2.4756446303052764
],
[
1.6229728127992222,
1.9215525,
4.82853992743782
],
[
1.530533352346... | [
[
7.255844619494195,
0,
-2.433041122256904
],
[
-4.706446237037189e-16,
7.68621,
4.706446237037189e-16
],
[
0,
0,
9.73722568
]
] | [
56,
56,
56,
56,
14,
14,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.302889 | 1.1372 | 0 | 11 | 11 | [
"Ba",
"Si",
"Te"
] |
mp-1187645 | mp-1187645 | YbCeCu2 | # generated using pymatgen
data_YbCeCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90141672
_cell_length_b 4.90141672
_cell_length_c 4.90141672
_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_YbCeCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93165000
_cell_length_b 6.93165000
_cell_length_c 6.93165000
_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
],
[
2.8298342627025326,
2.000994996790995,
4.90141672
],
[
1.4149171313512663,
1.0004974983954973,
2.45070836
],
[
4.244751394053798,
3.0014924951864916,
7.3521250799999995
]
] | [
[
4.244751394053799,
0,
2.4507083599999997
],
[
1.4149171313512654,
4.001989993581989,
2.45070836
],
[
0,
0,
4.901416719999999
]
] | [
70,
58,
29,
29
] | [
1,
1,
1
] | -0.152954 | 0 | 0.065956 | 225 | 225 | [
"Ce",
"Cu",
"Yb"
] |
mp-1080231 | mp-1080231 | CsTlCl3 | # generated using pymatgen
data_CsTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57983001
_cell_length_b 5.57995045
_cell_length_c 5.58008013
_cell_angle_alpha 89.99304754
_cell_angle_beta 89.99737197
_cell_angle_gamma 89.98461833
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89142911
_cell_length_b 7.89106716
_cell_length_c 5.57995045
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01579212
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.550757053812203,
5.574010040581663,
5.57047397187731
],
[
2.7162871943536704,
2.788280011400832,
2.774270596664412
],
[
2.70741672554281,
5.579679147661578,
2.759984117661942
],
[
5.504710724573057,
2.8073965083061365,
2.806293524416186
],
[
2.... | [
[
5.579950408919845,
0,
0.0006770897008483561
],
[
0.001497934487086803,
5.579829803066261,
0.000255934394830525
],
[
0,
0,
5.58008013
]
] | [
55,
81,
17,
17,
17
] | [
1,
1,
1
] | -1.65627 | 0 | 0.026385 | 8 | 8 | [
"Cl",
"Cs",
"Tl"
] |
mp-1029422 | mp-1029422 | NbZn2N3 | # generated using pymatgen
data_NbZn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74244941
_cell_length_b 5.74244941
_cell_length_c 5.44150200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.20914519
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbZn2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81095600
_cell_length_b 9.90634601
_cell_length_c 5.44150200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.64935849376,
1.654578302640059,
0.9705578339430816
],
[
5.370109493759999,
3.357685341886423,
1.9695821027532576
],
[
2.704382961984,
0.044754502081976955,
3.8018383447274315
],
[
2.704382961984,
3.34025268893076,
-1.8162295391792427
],
[
5.425... | [
[
5.441502,
0,
3.3319590034269604e-16
],
[
-3.0691263143760016e-16,
5.012263644526482,
-2.8023094733036618
],
[
0,
0,
5.74244941
]
] | [
41,
41,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.579997 | 1.9319 | 0 | 36 | 36 | [
"Nb",
"Zn",
"N"
] |
mp-1519386 | mp-1519386 | SrEuHfNbO6 | # generated using pymatgen
data_SrEuHfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82931221
_cell_length_b 5.82931221
_cell_length_c 5.82931221
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEuHfNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24389239
_cell_length_b 8.24389239
_cell_length_c 8.24389239
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.048332460450809,
3.5697101164689347,
8.743968315000002
],
[
1.682777486816938,
1.1899033721563101,
2.914656105000001
],
[
0,
0,
0
],
[
3.3655549736338735,
2.3798067443126225,
5.829312210000001
],
[
2.528622662532643,
3.5634077694602415,
... | [
[
5.04833246045081,
0,
2.914656105
],
[
1.6827774868169352,
4.759613488625247,
2.9146561050000006
],
[
0,
0,
5.82931221
]
] | [
38,
63,
72,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.413466 | 0 | 0.067451 | 216 | 216 | [
"Eu",
"Hf",
"Nb",
"O",
"Sr"
] |
mp-1101266 | mp-1101266 | Tm2TeO2 | # generated using pymatgen
data_Tm2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85275327
_cell_length_b 3.85275327
_cell_length_c 14.24656900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998753
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85275327
_cell_length_b 3.85275327
_cell_length_c 14.24656900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.926376998091132,
1.1121939989009262,
1.3827292474330015
],
[
1.926376998091132,
1.1121939989009262,
5.740555252567002
],
[
6.715830115658438e-16,
2.2243879978018524,
8.506013747432998
],
[
6.715830115658438e-16,
2.2243879978018524,
12.863839752567001
... | [
[
3.852753996182263,
0,
1.0913963814219654e-15
],
[
-1.9263769980911305,
3.3365819967027783,
2.359130980004999e-16
],
[
0,
0,
14.246569
]
] | [
69,
69,
69,
69,
52,
52,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.273893 | 0.442 | 0 | 194 | 194 | [
"O",
"Te",
"Tm"
] |
mp-1111919 | mp-1111919 | K2NaIrF6 | # generated using pymatgen
data_K2NaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04932963
_cell_length_b 6.04932963
_cell_length_c 6.04932963
_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_K2NaIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55504401
_cell_length_b 8.55504401
_cell_length_c 8.55504401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7462910451486378,
1.2348142399499478,
3.0246648149999986
],
[
5.238873135445918,
3.7044427198498386,
9.073994445
],
[
3.4925820902972786,
2.4696284798998924,
6.049329630000001
],
[
0,
0,
0
],
[
2.57656512256456,
3.7650720990313813,
4.46... | [
[
5.238873135445918,
0,
3.024664815000001
],
[
1.7462910451486393,
4.939256959799785,
3.0246648150000004
],
[
0,
0,
6.04932963
]
] | [
19,
19,
11,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.551034 | 2.4562 | 0.002084 | 225 | 225 | [
"F",
"Ir",
"K",
"Na"
] |
mp-610645 | mp-610645 | Ce(NiAs)2 | # generated using pymatgen
data_Ce(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14306700
_cell_length_b 4.14306700
_cell_length_c 9.12948800
_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_Ce(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14306700
_cell_length_b 4.14306700
_cell_length_c 9.12948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0715335,
0,
2.3058439136480002
],
[
-1.268448435050757e-16,
2.0715335,
6.823644086352
],
[
2.0715335,
0,
8.059594171792
],
[
2.0715335,
2.0715335,
4.564744
],
[
-1.268448435050757e-16,
2.0715335,
1.0698938282080002
],
[
0,
0... | [
[
4.143067,
0,
2.536896870101514e-16
],
[
-2.536896870101514e-16,
4.143067,
2.536896870101514e-16
],
[
0,
0,
9.129488
]
] | [
58,
58,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.809064 | 0 | 0 | 129 | 129 | [
"As",
"Ce",
"Ni"
] |
mp-1106078 | mp-1106078 | Gd(BRh)4 | # generated using pymatgen
data_Gd(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35048400
_cell_length_b 5.35048400
_cell_length_c 7.48291600
_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_Gd(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35048400
_cell_length_b 5.35048400
_cell_length_c 7.48291600
_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
],
[
2.675242,
2.675242,
3.7414580000000006
],
[
4.447006622244,
2.675242,
1.1348141430640006
],
[
0.9034773777559999,
2.675242,
1.1348141430640004
],
[
-1.084892936736817e-16,
1.771764622244,
4.876272143064
],
[
-2.191333... | [
[
5.350484,
0,
3.276226552244563e-16
],
[
-3.276226552244563e-16,
5.350484,
3.276226552244563e-16
],
[
0,
0,
7.482916
]
] | [
64,
64,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.566713 | 0 | 0.002399 | 137 | 137 | [
"B",
"Gd",
"Rh"
] |
mp-27828 | mp-27828 | Cs2TiCl6 | # generated using pymatgen
data_Cs2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47189270
_cell_length_b 7.47189270
_cell_length_c 7.47189270
_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_Cs2TiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56685199
_cell_length_b 10.56685199
_cell_length_c 10.56685199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.1569496308504967,
1.52519371065221,
3.7359463499999976
],
[
6.470848892551497,
4.575581131956627,
11.20783905
],
[
0,
0,
0
],
[
6.6950767483761915,
4.734134169341188,
7.471892700000001
],
[
5.504488005038596,
1.3666406732676495,
5.40973... | [
[
6.470848892551499,
0,
3.7359463500000007
],
[
2.156949630850498,
6.100774842608835,
3.7359463500000003
],
[
0,
0,
7.471892699999999
]
] | [
55,
55,
22,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.24433 | 2.2538 | 0 | 225 | 225 | [
"Cs",
"Ti",
"Cl"
] |
mp-1273212 | mp-1273212 | Fe(HO)2 | # generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32141219
_cell_length_b 5.69705185
_cell_length_c 10.01284599
_cell_angle_alpha 94.69620054
_cell_angle_beta 99.56235555
_cell_angle_gamma 73.06170349
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72299958
_cell_length_b 3.32141219
_cell_length_c 4.69938074
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.21623881
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8694522914226805,
2.719223949740941,
5.555704588873152
],
[
1.8189147429860915,
1.3658672525623432,
7.768449918495531
],
[
3.0335129774685567,
0.00192805250581015,
10.520971681665694
],
[
2.6558800271481995,
4.082716538765054,
2.8020996742220885
],
... | [
[
3.2755486257353743,
0,
0.5500546666684117
],
[
1.6688970018450353,
5.446476005113419,
0.08415286415123527
],
[
0,
0,
10.011971281176395
]
] | [
26,
26,
26,
26,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.36112 | 2.5359 | 0.000469 | 12 | 12 | [
"Fe",
"H",
"O"
] |
mp-1271345 | mp-1271345 | Cr2NiO4 | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89510003
_cell_length_b 5.95727186
_cell_length_c 6.02076725
_cell_angle_alpha 119.54369785
_cell_angle_beta 119.38734905
_cell_angle_gamma 90.45869324
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34739469
_cell_length_b 8.41448671
_cell_length_c 5.97691503
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.87046205
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8322726502984339,
2.45549105784197,
-1.4589238440581058
],
[
1.7380593274007627,
2.45706642130613,
0.09480950466885943
],
[
-0.8371400805901381,
2.4588528147670465,
1.5236237716928114
],
[
-1.6727044601119705,
4.902231732330055,
3.0415561949086674
]... | [
[
5.158546546623468,
0,
-2.8533492408089653
],
[
-1.6760850096188913,
4.907674343176639,
-2.9316479317620057
],
[
0,
0,
5.976915028129191
]
] | [
24,
24,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.040817 | 2.6197 | 0 | 9 | 9 | [
"Cr",
"Ni",
"O"
] |
mp-755197 | mp-755197 | V2O3F | # generated using pymatgen
data_V2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59262542
_cell_length_b 5.59262542
_cell_length_c 5.59262542
_cell_angle_alpha 114.78852447
_cell_angle_beta 110.05659950
_cell_angle_gamma 103.75563910
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02723000
_cell_length_b 6.41107000
_cell_length_c 6.90510800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.058997301269163,
1.3417924871670255,
-1.576984007815146
],
[
-0.7872503698634586,
3.198960430487883,
3.921805516776416
],
[
1.1358734657028522,
2.270376458827455,
1.172410754480635
],
[
2.271746931405703,
4.540752917654909,
-0.451491201038731
],
[
... | [
[
5.253456728358145,
0,
-1.9179810972787714
],
[
-2.9817097969524413,
4.540752917654909,
-1.3298228137599593
],
[
0,
0,
5.59262542
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.669526 | 1.1012 | 0.000803 | 74 | 74 | [
"F",
"O",
"V"
] |
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