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-552802 | mp-552802 | ErU2S3O2 | # generated using pymatgen
data_ErU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.87300310
_cell_length_b 10.87300310
_cell_length_c 10.87300310
_cell_angle_alpha 159.88800989
_cell_angle_beta 159.88800989
_cell_angle_gamma 28.59261956
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_ErU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79708200
_cell_length_b 3.79708200
_cell_length_c 21.07256800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8105873748969095,
1.8684502181018594,
-0.6630105587556006
],
[
2.947031510148953,
3.0412128926969806,
5.7454546196371075
],
[
0.6741432396448658,
0.6956875435067376,
3.8015273628516923
],
[
2.2739818652785244,
2.346653893121977,
1.9500940922803254
],... | [
[
3.7387496198800925,
0,
-0.6630105587638266
],
[
-0.11757487008627428,
3.736900436203719,
-0.6630105587473744
],
[
0,
0,
10.8730031
]
] | [
68,
92,
92,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.693108 | 0 | 0.032572 | 139 | 139 | [
"Er",
"U",
"S",
"O"
] |
mp-1178562 | mp-1178562 | AgBrO3 | # generated using pymatgen
data_AgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46487738
_cell_length_b 4.46487738
_cell_length_c 4.46487780
_cell_angle_alpha 80.35369306
_cell_angle_beta 80.35369306
_cell_angle_gamma 80.35368981
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76102223
_cell_length_b 5.76102223
_cell_length_c 8.93577346
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.2813812854374031,
0.24351920485690606,
0.333242854758191
],
[
2.5490420344288003,
2.206048239512444,
3.01885764410815
],
[
4.207532614368292,
1.8702215688954962,
2.907143432536875
],
[
2.4547136886176735,
3.895566727017754,
2.907143432536875
],
[
... | [
[
4.4017481712197135,
0,
0.7481597794586191
],
[
0.6317262203477266,
4.356180545542307,
0.7481597794586191
],
[
0,
0,
4.4648778
]
] | [
47,
35,
8,
8,
8
] | [
1,
1,
1
] | -0.287115 | 2.5145 | 0.001653 | 160 | 160 | [
"Ag",
"Br",
"O"
] |
mp-22328 | mp-22328 | K4PbO4 | # generated using pymatgen
data_K4PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69375000
_cell_length_b 6.70194432
_cell_length_c 10.01340765
_cell_angle_alpha 79.74417983
_cell_angle_beta 71.53292803
_cell_angle_gamma 67.54395695
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K4PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69375000
_cell_length_b 6.70194432
_cell_length_c 10.01340765
_cell_angle_alpha 79.74417983
_cell_angle_beta 71.53292803
_cell_angle_gamma 67.54395695
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.0378620951501,
4.77131805501407,
11.3993463074856
],
[
0.8966800993178122,
1.6889296540703835,
9.292329551628658
],
[
4.353305415940745,
4.648447251452216,
5.0492904390767075
],
[
2.09451547464518,
1.5643962626736134,
5.581408384514637
],
[
6.5... | [
[
6.349061062759227,
0,
2.120309572646097
],
[
2.30046289022689,
6.180623921622412,
1.1932376538384888
],
[
0,
0,
10.01340765
]
] | [
19,
19,
19,
19,
19,
19,
19,
19,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.585356 | 1.7002 | 0 | 2 | 2 | [
"K",
"O",
"Pb"
] |
mp-9330 | mp-9330 | CdPS3 | # generated using pymatgen
data_CdPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19684644
_cell_length_b 8.19684644
_cell_length_c 8.19684622
_cell_angle_alpha 45.19073362
_cell_angle_beta 45.19073362
_cell_angle_gamma 45.19073660
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29879576
_cell_length_b 6.29879576
_cell_length_c 22.03792486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.48547985403334,
3.5338766400443955,
11.409514984078452
],
[
2.733895878728219,
1.7612407736850255,
1.6275856878471129
],
[
7.79926700030865,
5.024473372478883,
5.8497309783686635
],
[
0.4201087324529088,
0.27064404125053815,
7.1873696935568985
],
[... | [
[
5.815308179698675,
0,
2.4201272259627817
],
[
2.4040675530628843,
5.295117413729422,
2.4201272259627817
],
[
0,
0,
8.19684622
]
] | [
48,
48,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.706907 | 1.9889 | 0.000242 | 148 | 148 | [
"Cd",
"P",
"S"
] |
mp-867170 | mp-867170 | LiGaPt2 | # generated using pymatgen
data_LiGaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28867051
_cell_length_b 4.28867051
_cell_length_c 4.28867051
_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_LiGaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06509600
_cell_length_b 6.06509600
_cell_length_c 6.06509600
_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
],
[
2.4760650734141096,
1.750842404070284,
4.288670510000001
],
[
1.2380325367070553,
0.8754212020351432,
2.144335255000002
],
[
3.7140976101211645,
2.626263606105426,
6.433005765
]
] | [
[
3.714097610121165,
0,
2.1443352549999997
],
[
1.2380325367070544,
3.501684808140568,
2.1443352549999997
],
[
0,
0,
4.28867051
]
] | [
3,
31,
78,
78
] | [
1,
1,
1
] | -0.714797 | 0 | 0 | 225 | 225 | [
"Li",
"Ga",
"Pt"
] |
mp-1038779 | mp-1038779 | MgAl | # generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29395697
_cell_length_b 5.29395697
_cell_length_c 5.29395690
_cell_angle_alpha 32.80014196
_cell_angle_beta 32.80014196
_cell_angle_gamma 32.80014611
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98941980
_cell_length_b 2.98941980
_cell_length_c 15.01412436
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0887390921242575,
1.2756316611822003,
3.491019026099113
],
[
0,
0,
0
]
] | [
[
2.8677909809628743,
0,
0.844040576099114
],
[
1.3096872032856406,
2.551263322364401,
0.844040576099114
],
[
0,
0,
5.2939569
]
] | [
12,
13
] | [
1,
1,
1
] | 0.05005 | 0 | 0.07535 | 166 | 166 | [
"Al",
"Mg"
] |
mp-862779 | mp-862779 | Tc3Os | # generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53110077
_cell_length_b 5.53110077
_cell_length_c 4.38103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000921
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tc3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53110077
_cell_length_b 5.53110077
_cell_length_c 4.38103000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0952575000000002,
0.796910130218444,
1.3802890908030694
],
[
1.0952575000000013,
3.1962530727268077,
2.7655508987811617
],
[
1.0952575000000002,
0.7969101302184446,
4.1508119353953
],
[
3.2857725000000015,
3.9931632029452535,
1.3852620641764612
],
... | [
[
4.38103,
0,
2.6826071832342644e-16
],
[
1.8339124828915213e-15,
4.790073333163698,
-2.7655496150204693
],
[
0,
0,
5.53110077
]
] | [
43,
43,
43,
43,
43,
43,
76,
76
] | [
1,
1,
1
] | -0.055481 | 0 | 0 | 194 | 194 | [
"Tc",
"Os"
] |
mp-1103315 | mp-1103315 | Be2Ru | # generated using pymatgen
data_Be2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36268608
_cell_length_b 4.36268608
_cell_length_c 7.05768300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000125
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36268608
_cell_length_b 4.36268608
_cell_length_c 7.05768300
_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,
3.5288415
],
[
0,
0,
0
],
[
-6.420312658998417e-16,
1.2776879915379096,
5.293262250000001
],
[
-1.0748327678789455,
3.1393530020425553,
5.293262250000001
],
[
1.0748327678789449,
3.1393530020425553,
5.293262250000001
],
[
2.... | [
[
4.3626859975725285,
0,
1.235848360873567e-15
],
[
-2.1813429987862647,
3.77819699781151,
2.6713747717783566e-16
],
[
0,
0,
7.057683
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.332092 | 0 | 0 | 194 | 194 | [
"Be",
"Ru"
] |
mp-20541 | mp-20541 | V2P | # generated using pymatgen
data_V2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27367500
_cell_length_b 6.18388000
_cell_length_c 7.56755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2P... | # generated using pymatgen
data_V2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27367500
_cell_length_b 6.18388000
_cell_length_c 7.56755400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2P... | [
[
0.8184187499999996,
5.3259841437199995,
7.122385068396
],
[
0.8184187499999999,
2.2340441437200003,
4.228945931604001
],
[
2.4552562499999997,
0.85789585628,
0.44516893160400023
],
[
2.4552562499999993,
3.9498358562800004,
3.3386080683960007
],
[
... | [
[
3.273675,
0,
2.0045478050993558e-16
],
[
-3.7865344241556676e-16,
6.18388,
3.7865344241556676e-16
],
[
0,
0,
7.567554
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.787083 | 0 | 0 | 62 | 62 | [
"V",
"P"
] |
mp-21055 | mp-21055 | CeGe2 | # generated using pymatgen
data_CeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45235571
_cell_length_b 8.45235571
_cell_length_c 8.45235571
_cell_angle_alpha 151.57204779
_cell_angle_beta 151.57204779
_cell_angle_gamma 40.63858665
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15084800
_cell_length_b 4.15084800
_cell_length_c 15.85276600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8123187121305313,
3.0116109649020775,
3.2069626375876634
],
[
1.8828030733411498,
2.007740643268052,
-1.0192152174753417
],
[
3.255748451465584,
1.3264018095311794,
4.401052058742787
],
[
3.463145129768484,
3.6929497986389506,
5.219835853768187
],
... | [
[
4.023771795762387,
0,
-1.0192152176013511
],
[
-0.25816564908008716,
4.015481286536104,
-1.019215217349332
],
[
0,
0,
8.45235571
]
] | [
58,
58,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.574425 | 0 | 0.037516 | 141 | 141 | [
"Ce",
"Ge"
] |
mp-2553 | mp-2553 | HfBe2 | # generated using pymatgen
data_HfBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79347859
_cell_length_b 3.79347859
_cell_length_c 3.16239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001032
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79347859
_cell_length_b 3.79347859
_cell_length_c 3.16239900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.581199500000001,
2.1901656573436474,
3.944882319363393e-7
],
[
1.5811995000000005,
1.0950828286718242,
1.8967394922441159
]
] | [
[
3.162399,
0,
1.9364109064883955e-16
],
[
1.257779952175598e-15,
3.2852484860154707,
-1.8967387032676517
],
[
0,
0,
3.7934785899999994
]
] | [
72,
4,
4
] | [
1,
1,
1
] | -0.170745 | 0 | 0.012752 | 191 | 191 | [
"Hf",
"Be"
] |
mp-10057 | mp-10057 | VCoB3 | # generated using pymatgen
data_VCoB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87394087
_cell_length_b 8.87394087
_cell_length_c 2.97918100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.45695007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCoB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01216600
_cell_length_b 17.49040200
_cell_length_c 2.97918100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.23438575,
0.22090141082876472,
1.2826831185328929
],
[
0.7447952500000014,
2.7475651935139154,
7.080033699771946
],
[
2.234385750000001,
2.363374371713469,
4.849196515120781
],
[
0.7447952500000006,
0.6050922326292121,
3.5135203031840576
],
[
2... | [
[
2.979181,
0,
1.8242222378653055e-16
],
[
1.1364978325196356e-15,
2.9684666043426806,
-0.5112240516951615
],
[
0,
0,
8.87394087
]
] | [
23,
23,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.615571 | 0 | 0 | 63 | 63 | [
"V",
"Co",
"B"
] |
mp-1185805 | mp-1185805 | Mg5Hg | # generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24456127
_cell_length_b 8.24456127
_cell_length_c 5.04767700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.16832449
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26366400
_cell_length_b 16.16290999
_cell_length_c 5.04767700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0006942041148359842,
2.5238384999999997,
0.003437963782612771
],
[
2.1450619229648895,
2.5238384999999997,
2.3786042299124452
],
[
1.0705715143841201,
2.5238384999999997,
5.301878819924655
],
[
1.7799329522427227,
1.029805231708072e-31,
0.5703461823158... | [
[
3.199097303387797,
0,
-0.6459714680537899
],
[
8.117283711951815e-16,
5.047677,
3.090810740589857e-16
],
[
0,
0,
8.24456127
]
] | [
12,
12,
12,
12,
12,
80
] | [
1,
1,
1
] | -0.085354 | 0 | 0.027848 | 38 | 38 | [
"Hg",
"Mg"
] |
mp-1114587 | mp-1114587 | Rb2NaCeBr6 | # generated using pymatgen
data_Rb2NaCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20749730
_cell_length_b 8.20749730
_cell_length_c 8.20749730
_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_Rb2NaCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60715399
_cell_length_b 11.60715399
_cell_length_c 11.60715399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.369300387764063,
1.6753483708558854,
4.10374865
],
[
7.107901163292189,
5.026045112567659,
12.311245949999998
],
[
4.738600775528125,
3.3506967417117735,
8.2074973
],
[
0,
0,
0
],
[
3.550325552052814,
5.031171678582477,
6.1493442395655
... | [
[
7.1079011632921905,
0,
4.103748649999999
],
[
2.369300387764062,
6.701393483423544,
4.103748649999999
],
[
0,
0,
8.2074973
]
] | [
37,
37,
11,
58,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.095491 | 0.3459 | 0.029734 | 225 | 225 | [
"Br",
"Ce",
"Na",
"Rb"
] |
mp-571209 | mp-571209 | Y3(B3Os4)2 | # generated using pymatgen
data_Y3(B3Os4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05528267
_cell_length_b 9.26282391
_cell_length_c 5.52924738
_cell_angle_alpha 81.43030018
_cell_angle_beta 65.63071988
_cell_angle_gamma 32.93897994
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y3(B3Os4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52517400
_cell_length_b 9.57928800
_cell_length_c 17.68253600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.9477244849633195,
0,
6.2297660719774415
],
[
6.962856224109279,
4.789644001066795,
5.504837623759479
],
[
6.197726399861069,
3.364825493273445,
7.953527141734222
],
[
1.7128543092115307,
1.424818507793349,
3.781076554002700... | [
[
5.273720472565449,
0,
1.6478531868423028
],
[
2.6368602365071485,
4.7896440010667956,
0.8239265955877859
],
[
0,
0,
9.262823913306834
]
] | [
39,
39,
39,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.373192 | 0 | 0.02495 | 69 | 69 | [
"B",
"Os",
"Y"
] |
mp-30844 | mp-30844 | ScSnPt2 | # generated using pymatgen
data_ScSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68462202
_cell_length_b 4.68462202
_cell_length_c 4.68462202
_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_ScSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62505600
_cell_length_b 6.62505600
_cell_length_c 6.62505600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7046677842986475,
1.9124889311343682,
4.684622019999999
],
[
0,
0,
0
],
[
4.057001676447972,
2.868733396701553,
7.0269330299999995
],
[
1.3523338921493238,
0.9562444655671843,
2.34231101
]
] | [
[
4.057001676447972,
0,
2.3423110100000004
],
[
1.3523338921493233,
3.8249778622687374,
2.34231101
],
[
0,
0,
4.684622019999999
]
] | [
21,
50,
78,
78
] | [
1,
1,
1
] | -0.890706 | 0 | 0.052317 | 225 | 225 | [
"Sc",
"Sn",
"Pt"
] |
mp-1218741 | mp-1218741 | Sr2NbFeO6 | # generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69011655
_cell_length_b 5.69011655
_cell_length_c 9.85557097
_cell_angle_alpha 73.22134512
_cell_angle_beta 73.22134512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04704000
_cell_length_b 8.04704000
_cell_length_c 8.04704000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.943132906884895,
3.639410773827641,
9.855570968760164
],
[
1.981044302294965,
1.2131369246092136,
3.2851903229200534
],
[
0,
0,
0
],
[
3.96208860458993,
2.4262738492184273,
6.570380645840109
],
[
2.9715664534424473,
1.8197053869138204,
... | [
[
5.447871831290505,
0,
1.6425951608401086
],
[
2.4763053778893553,
4.8525476984368545,
1.6425951608401086
],
[
0,
0,
9.85557097
]
] | [
38,
38,
38,
38,
41,
41,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.924546 | 1.8391 | 0 | 225 | 225 | [
"Fe",
"Nb",
"O",
"Sr"
] |
mp-989607 | mp-989607 | LaOsN3 | # generated using pymatgen
data_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57403800
_cell_length_b 5.57876600
_cell_length_c 7.92000500
_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_LaOsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57403800
_cell_length_b 5.57876600
_cell_length_c 7.92000500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.880456598994,
2.78684466147,
5.94000375
],
[
0.093437598994,
0.00253833853,
5.94000375
],
[
5.480600401006,
5.57622766147,
1.9800012500000006
],
[
2.693581401006,
2.79192133853,
1.9800012500000004
],
[
-1.7080044812730207e-16,
2.789383,
... | [
[
5.574038,
0,
3.4131138975128573e-16
],
[
-3.4160089625460414e-16,
5.578766,
3.4160089625460414e-16
],
[
0,
0,
7.920005
]
] | [
57,
57,
57,
57,
76,
76,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.576093 | 0 | 0.03734 | 62 | 62 | [
"La",
"N",
"Os"
] |
mp-13532 | mp-13532 | La2ZnNi2 | # generated using pymatgen
data_La2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51963702
_cell_length_b 5.51963702
_cell_length_c 5.51963702
_cell_angle_alpha 133.14514245
_cell_angle_beta 119.82436062
_cell_angle_gamma 79.56081868
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La2ZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38907400
_cell_length_b 5.53428400
_cell_length_c 8.48370800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.163711540678194,
1.394505081972717,
2.833986446024049
],
[
4.065750593310461,
3.2407120759887835,
7.17584229006819
],
[
0,
0,
0
],
[
2.905945774297178,
3.440415772022396,
4.332839787474304
],
[
2.3235163596914767,
1.1948013859391042,
5.... | [
[
4.027258036699049,
0,
1.7450396187738564
],
[
1.2022040972896058,
4.6352171579615,
2.7451520977085906
],
[
0,
0,
5.5196370196097915
]
] | [
57,
57,
30,
28,
28
] | [
1,
1,
1
] | -0.359044 | 0 | 0.006834 | 71 | 71 | [
"La",
"Ni",
"Zn"
] |
mp-755481 | mp-755481 | Ca(ClO3)2 | # generated using pymatgen
data_Ca(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85535596
_cell_length_b 6.85535596
_cell_length_c 7.88822518
_cell_angle_alpha 58.24215209
_cell_angle_beta 58.24215209
_cell_angle_gamma 67.07537732
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(ClO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42818801
_cell_length_b 7.57496800
_cell_length_c 7.88822518
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.15740891
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0643562227688212,
0.9384636735040075,
0.5205552036968453
],
[
0.8487393084670933,
4.819512051280526,
2.7436881217767
],
[
2.184265157991937,
1.7244906976700687,
4.151945136928601
],
[
-0.9766295592031975,
1.76053562570722,
1.7927677246614777
],
[
... | [
[
6.358261390441342,
0,
-2.5628923951524882
],
[
-3.4451658592054266,
5.757975724784534,
-1.4044404913220376
],
[
0,
0,
7.231576211948071
]
] | [
20,
20,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.16861 | 4.8755 | 0.028204 | 15 | 15 | [
"Ca",
"Cl",
"O"
] |
mp-757621 | mp-757621 | Mn6OF11 | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93216541
_cell_length_b 5.93216541
_cell_length_c 7.78554448
_cell_angle_alpha 72.81080350
_cell_angle_beta 72.81080350
_cell_angle_gamma 70.72726947
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67530599
_cell_length_b 6.86664400
_cell_length_c 7.78554448
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.24709055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5010550403067024,
1.8146658147382446,
2.428645342201515
],
[
4.808712919701084,
3.6177935698177413,
4.923503691737986
],
[
2.408020631700565,
1.7897431688276337,
6.368281806048836
],
[
4.759944786087944,
3.5347381148026127,
8.86314015558531
],
[
... | [
[
5.6671999199691,
0,
1.7531205088934114
],
[
1.5072267038243576,
5.463096429331679,
1.7531205088934114
],
[
0,
0,
7.78554448
]
] | [
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.838631 | 0 | 0.032819 | 5 | 5 | [
"F",
"Mn",
"O"
] |
mp-8365 | mp-8365 | MnB | # generated using pymatgen
data_MnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98341900
_cell_length_b 4.12349700
_cell_length_c 5.46198700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB... | # generated using pymatgen
data_MnB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98341900
_cell_length_b 4.12349700
_cell_length_c 5.46198700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnB... | [
[
0.7458547499999999,
1.554562492497,
3.685470266263
],
[
2.23756425,
2.568934507503,
1.7765167337370003
],
[
2.23756425,
3.6163109924970005,
4.507510233736999
],
[
0.74585475,
0.507186007503,
0.9544767662629999
],
[
0.7458547499999998,
3.64990... | [
[
2.983419,
0,
1.8268172644326986e-16
],
[
-2.524913701171857e-16,
4.123497,
2.524913701171857e-16
],
[
0,
0,
5.461987
]
] | [
25,
25,
25,
25,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.500436 | 0 | 0 | 62 | 62 | [
"B",
"Mn"
] |
mp-468 | mp-468 | AlF3 | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11222569
_cell_length_b 5.11222569
_cell_length_c 5.11222598
_cell_angle_alpha 58.99567389
_cell_angle_beta 58.99567389
_cell_angle_gamma 58.99566378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al... | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03442447
_cell_length_b 5.03442447
_cell_length_c 12.61655177
_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
],
[
2.9357826506508182,
2.0604106650470326,
5.0350172348426625
],
[
1.9313469010030486,
3.090615997570549,
6.153873541430377
],
[
3.7544817963026422,
1.2948527199848179,
6.472273918254948
],
[
4.217937371980281,
3.35526338503185,
... | [
[
4.381833879170218,
0,
2.4789042448426626
],
[
1.4897314221314186,
4.120821330094065,
2.4789042448426626
],
[
0,
0,
5.11222598
]
] | [
13,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.87037 | 7.7239 | 0 | 167 | 167 | [
"Al",
"F"
] |
mp-7015 | mp-7015 | CsCeS2 | # generated using pymatgen
data_CsCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43639255
_cell_length_b 8.43639255
_cell_length_c 8.43639264
_cell_angle_alpha 29.38267178
_cell_angle_beta 29.38267178
_cell_angle_gamma 29.38267687
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27913565
_cell_length_b 4.27913565
_cell_length_c 24.19961725
_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
],
[
3.033292003082681,
1.8315687689798374,
5.3034350711865414
],
[
4.681570744389798,
2.8268359117684048,
7.453089085118145
],
[
1.3850132617755644,
0.8363016261912696,
3.1537810572549394
]
] | [
[
4.1392337166048385,
0,
1.0852387511865416
],
[
1.9273502895605241,
3.663137537959675,
1.0852387511865416
],
[
0,
0,
8.43639264
]
] | [
55,
58,
16,
16
] | [
1,
1,
1
] | -2.009216 | 0.031 | 0 | 166 | 166 | [
"Ce",
"Cs",
"S"
] |
mp-865913 | mp-865913 | Li2AcSn | # generated using pymatgen
data_Li2AcSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11790312
_cell_length_b 5.11790312
_cell_length_c 5.11790312
_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_Li2AcSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23780800
_cell_length_b 7.23780800
_cell_length_c 7.23780800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.432234116027639,
3.1340627992495067,
7.676854680000002
],
[
1.477411372009213,
1.0446875997498355,
2.558951560000001
],
[
2.954822744018426,
2.0893751994996705,
5.117903120000001
],
[
0,
0,
0
]
] | [
[
4.432234116027639,
0,
2.55895156
],
[
1.477411372009213,
4.178750398999342,
2.5589515600000006
],
[
0,
0,
5.117903120000001
]
] | [
3,
3,
89,
50
] | [
1,
1,
1
] | -0.40551 | 0 | 0 | 225 | 225 | [
"Ac",
"Li",
"Sn"
] |
mp-974616 | mp-974616 | Pt3Rh | # generated using pymatgen
data_Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83974116
_cell_length_b 4.83974116
_cell_length_c 4.83974116
_cell_angle_alpha 131.91482141
_cell_angle_beta 131.91482141
_cell_angle_gamma 70.36359051
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pt3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94357200
_cell_length_b 3.94357200
_cell_length_c 7.91131201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.5218871884936602,
0.8823479393241414,
0.8131978642050663
],
[
0.3627835474635337,
2.6470438179724245,
0.8131978639119879
],
[
1.4423353679785975,
1.7646958786482827,
-1.6066727159414735
],
[
0,
0,
0
]
] | [
[
3.6014390090087236,
0,
-1.606672715648395
],
[
-0.7167682730515296,
3.529391757296566,
-1.6066727162345518
],
[
0,
0,
4.839741160000001
]
] | [
78,
78,
78,
45
] | [
1,
1,
1
] | -0.003624 | 0 | 0 | 139 | 139 | [
"Pt",
"Rh"
] |
mp-867204 | mp-867204 | LiCd2Ag | # generated using pymatgen
data_LiCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75426638
_cell_length_b 4.75426638
_cell_length_c 4.75426638
_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_LiCd2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72354799
_cell_length_b 6.72354799
_cell_length_c 6.72354799
_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
],
[
1.3724384871460937,
0.9704605610224096,
2.3771331900000003
],
[
4.117315461438281,
2.9113816830672277,
7.13139957
],
[
2.7448769742921875,
1.9409211220448184,
4.754266380000001
]
] | [
[
4.117315461438281,
0,
2.3771331900000003
],
[
1.3724384871460937,
3.8818422440896367,
2.3771331900000003
],
[
0,
0,
4.75426638
]
] | [
3,
48,
48,
47
] | [
1,
1,
1
] | -0.205664 | 0 | 0 | 225 | 225 | [
"Ag",
"Cd",
"Li"
] |
mp-1080552 | mp-1080552 | SrHg3 | # generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98940227
_cell_length_b 6.98940227
_cell_length_c 5.37060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98940227
_cell_length_b 6.98940227
_cell_length_c 5.37060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.027953000000002,
4.035333178369208,
1.7959612184482717e-7
],
[
1.3426510000000007,
2.0176665891846035,
3.494701224798061
],
[
4.027953,
0.9524153014255219,
1.6496317767512274
],
[
4.027953,
0.9524153014255219,
5.339763588622697
],
[
4.027953000... | [
[
5.370604,
0,
3.288546499043986e-16
],
[
2.3174325444668624e-15,
6.052999767553811,
-3.494700865605817
],
[
0,
0,
6.98940227
]
] | [
38,
38,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.425724 | 0 | 0 | 194 | 194 | [
"Hg",
"Sr"
] |
mp-504835 | mp-504835 | NbNiAs2 | # generated using pymatgen
data_NbNiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53981800
_cell_length_b 5.64043300
_cell_length_c 12.59804000
_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_NbNiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53981800
_cell_length_b 5.64043300
_cell_length_c 12.59804000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6548635,
2.766513937407,
4.13671761048
],
[
0.8849544999999998,
2.873919062593,
8.46132238952
],
[
2.6548634999999994,
5.586730437407,
2.1623023895200006
],
[
0.8849545,
0.053702562593,
10.43573761048
],
[
2.6548635,
2.702590910218,
1.1... | [
[
3.539818,
0,
2.1675133916320926e-16
],
[
-3.4537691096275515e-16,
5.640433,
3.4537691096275515e-16
],
[
0,
0,
12.59804
]
] | [
41,
41,
41,
41,
28,
28,
28,
28,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.489434 | 0 | 0 | 62 | 62 | [
"As",
"Nb",
"Ni"
] |
mp-3129 | mp-3129 | ScSi3Ni | # generated using pymatgen
data_ScSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55499671
_cell_length_b 10.55499671
_cell_length_c 3.82000600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.90950128
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ScSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86338200
_cell_length_b 20.75345999
_cell_length_c 3.82000600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2074953946471489e-15,
3.1539081301729786,
6.3872850074077165
],
[
2.4664557464795907e-16,
0.6442239751818675,
3.4606664576627524
],
[
1.9100030000000003,
1.0699793916637241,
5.7477553362954525
],
[
8.100699428929802e-16,
2.115855836986867,
0.8110368534... | [
[
3.820006,
0,
2.339079060311842e-16
],
[
1.4541409692951078e-15,
3.798132105354846,
-0.7070452449295309
],
[
0,
0,
10.55499671
]
] | [
21,
21,
14,
14,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.578438 | 0 | 0 | 65 | 65 | [
"Ni",
"Sc",
"Si"
] |
mp-567332 | mp-567332 | Ce | # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33010640
_cell_length_b 3.33010640
_cell_length_c 5.77112044
_cell_angle_alpha 73.17554353
_cell_angle_beta 73.17554353
_cell_angle_gamma 59.88308880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_... | # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77130799
_cell_length_b 3.32422000
_cell_length_c 5.77112044
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.51298044
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
... | [
[
2.748428349794413,
0.7423576921187078,
2.4027477253289478
],
[
1.8821736670746452,
2.099561831184552,
5.281406239881831
]
] | [
[
3.1832154572070115,
0,
0.9579028849623071
],
[
1.4473865596620468,
2.84191952330326,
0.9582140707057025
],
[
0,
0,
5.768037009542769
]
] | [
58,
58
] | [
1,
1,
1
] | 0 | 0 | 0 | 12 | 12 | [
"Ce"
] |
mp-3034 | mp-3034 | MgAl2Cu | # generated using pymatgen
data_MgAl2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05914806
_cell_length_b 5.05914806
_cell_length_c 7.13124900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.43011661
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAl2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99980400
_cell_length_b 9.29416399
_cell_length_c 7.13124900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1544490353778844e-16,
0.6035723039500629,
1.782812250000001
],
[
1.9999019988579791,
4.043509693170886,
5.348436750000001
],
[
2.3560380094444644e-16,
3.3086759111301447,
0.39087802018800044
],
[
2.3560380094444644e-16,
3.3086759111301447,
3.174746479... | [
[
3.9998039977159565,
0,
1.133052256601382e-15
],
[
-1.9999019988579776,
4.647081997120949,
3.097834739045771e-16
],
[
0,
0,
7.131249
]
] | [
12,
12,
13,
13,
13,
13,
29,
29
] | [
1,
1,
1
] | -0.182407 | 0 | 0 | 63 | 63 | [
"Mg",
"Al",
"Cu"
] |
mp-1105234 | mp-1105234 | YCrTeO6 | # generated using pymatgen
data_YCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19189045
_cell_length_b 5.19098312
_cell_length_c 9.83498401
_cell_angle_alpha 90.00403651
_cell_angle_beta 89.99798071
_cell_angle_gamma 119.99421183
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19143678
_cell_length_b 5.19143678
_cell_length_c 9.83498401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.917492005
],
[
2.595488765855214,
1.4974166815498693,
2.4589288975848516
],
[
5.190985317630409,
2.9991545680706233,
7.376603798339107
],
[
2.5954939565427995,
1.499718926029675,
7.3764209030149415
],
[
5.1909... | [
[
5.190983107117908,
0,
0.0003657067838947084
],
[
2.5954909763677154,
4.496571249620493,
0.00018297914006495673
],
[
0,
0,
9.83498401
]
] | [
39,
39,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.535603 | 2.7068 | 0 | 163 | 163 | [
"Cr",
"O",
"Te",
"Y"
] |
mp-755792 | mp-755792 | LuGaO3 | # generated using pymatgen
data_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20806200
_cell_length_b 5.53821300
_cell_length_c 7.58419400
_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_LuGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20806200
_cell_length_b 5.53821300
_cell_length_c 7.58419400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.11506171376599998,
0.396552665439,
5.6881455
],
[
2.488969286234,
3.1656591654389996,
5.6881455
],
[
2.719092713766,
2.3725538345609998,
1.8960485000000002
],
[
5.093000286234,
5.141660334561,
1.8960485000000007
],
[
-1.695588705861565e-16,
... | [
[
5.208062,
0,
3.1890182290304815e-16
],
[
-3.39117741172313e-16,
5.538213,
3.39117741172313e-16
],
[
0,
0,
7.584194
]
] | [
71,
71,
71,
71,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.165537 | 3.6376 | 0.054542 | 62 | 62 | [
"Ga",
"Lu",
"O"
] |
mp-567484 | mp-567484 | PtCl2 | # generated using pymatgen
data_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45126000
_cell_length_b 4.38436500
_cell_length_c 11.38683700
_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_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45126000
_cell_length_b 4.38436500
_cell_length_c 11.38683700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.72563,
0,
1.0566436280063236e-16
],
[
-1.3423246408859213e-16,
2.1921825,
5.6934185
],
[
-2.2837049654870633e-16,
3.7295732403449997,
9.975848479982
],
[
1.72563,
1.537390740345,
7.104407020018
],
[
-4.009443162847794e-17,
0.654791759655,
... | [
[
3.45126,
0,
2.113287256012647e-16
],
[
-2.6846492817718426e-16,
4.384365,
2.6846492817718426e-16
],
[
0,
0,
11.386837
]
] | [
78,
78,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.737423 | 1.3506 | 0.04403 | 58 | 58 | [
"Pt",
"Cl"
] |
mp-1207728 | mp-1207728 | Y5(GeSb)2 | # generated using pymatgen
data_Y5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56985708
_cell_length_b 8.56985708
_cell_length_c 7.94436100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.85032647
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y5(GeSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93409000
_cell_length_b 15.19276200
_cell_length_c 7.94436100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.2590262588266856,
2.671577383246,
6.246213247460509
],
[
6.773806377449405,
5.272783616754001,
-1.3491002732933786
],
[
3.257390059311362,
6.643757883246,
0.4872717796230564
],
[
5.571325620466283,
1.300603116754,
-0.7211308133339681
],
[
3.775... | [
[
7.032832636276089,
0,
-3.6727441058328707
],
[
3.0415531857575996e-15,
7.944361,
4.864518134960533e-16
],
[
0,
0,
8.56985708
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.046472 | 0 | 0 | 64 | 64 | [
"Ge",
"Sb",
"Y"
] |
mp-610530 | mp-610530 | Gd(CoB)2 | # generated using pymatgen
data_Gd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39741443
_cell_length_b 5.39741443
_cell_length_c 5.39741443
_cell_angle_alpha 141.53011134
_cell_angle_beta 141.53011134
_cell_angle_gamma 55.53724383
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Gd(CoB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55627600
_cell_length_b 3.55627600
_cell_length_c 9.55165599
_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
],
[
2.4161138979652987,
0.8331929678706377,
1.5271185652531942
],
[
0.5328434993382196,
2.4995789036119125,
1.527118565474508
],
[
1.0166589606351826,
1.148979768237352,
2.913723778863997
],
[
1.9322984366683358,
2.183792103245198,
... | [
[
3.357749097278837,
0,
-1.1715886498574635
],
[
-0.4087916999753196,
3.33277187148255,
-1.171588649414835
],
[
0,
0,
5.39741443
]
] | [
64,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.543176 | 0 | 0 | 139 | 139 | [
"B",
"Co",
"Gd"
] |
mp-22230 | mp-22230 | BaPbO3 | # generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15586651
_cell_length_b 6.15586651
_cell_length_c 6.15586651
_cell_angle_alpha 120.23635036
_cell_angle_beta 119.34675410
_cell_angle_gamma 90.36313857
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13386200
_cell_length_b 6.21654800
_cell_length_c 8.67807800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.451768210197481,
1.297222121122969,
4.564184658860187
],
[
2.670257284936489,
3.756450303963298,
7.664602604494326
],
[
6.220210097592665,
2.5268362125431336,
7.642377669315813
],
[
4.46282814510829,
5.053672425086267,
4.544936716069551
],
[
1.... | [
[
5.318394700051362,
0,
3.0559680752771152
],
[
1.8036307950826083,
5.053672425086267,
3.0169526784309935
],
[
0,
0,
6.155866509646404
]
] | [
56,
56,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.108851 | 0.2094 | 0 | 74 | 74 | [
"Ba",
"O",
"Pb"
] |
mp-1186678 | mp-1186678 | PmZnHg2 | # generated using pymatgen
data_PmZnHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09813948
_cell_length_b 5.09813948
_cell_length_c 5.09813948
_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_PmZnHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20985800
_cell_length_b 7.20985800
_cell_length_c 7.20985800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.943412201144259,
2.0813067272563277,
5.09813948
],
[
0,
0,
0
],
[
4.415118301716388,
3.1219600908844916,
7.6472092200000015
],
[
1.4717061005721292,
1.040653363628163,
2.54906974
]
] | [
[
4.415118301716388,
0,
2.5490697400000006
],
[
1.4717061005721297,
4.162613454512655,
2.5490697400000006
],
[
0,
0,
5.09813948
]
] | [
61,
30,
80,
80
] | [
1,
1,
1
] | -0.336911 | 0 | 0.016892 | 225 | 225 | [
"Hg",
"Pm",
"Zn"
] |
mp-7959 | mp-7959 | KErO2 | # generated using pymatgen
data_KErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56067374
_cell_length_b 6.56067374
_cell_length_c 6.56067322
_cell_angle_alpha 30.45181314
_cell_angle_beta 30.45181314
_cell_angle_gamma 30.45181046
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KErO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44600008
_cell_length_b 3.44600008
_cell_length_c 18.75519098
_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
],
[
2.432197708868681,
1.4736230002004254,
4.185343602076708
],
[
3.7559359051067136,
2.275651159797507,
5.882543661519924
],
[
1.1084595126306482,
0.6715948406033425,
2.4881435426334866
]
] | [
[
3.3250382615924106,
0,
0.9050069920767063
],
[
1.5393571561449513,
2.9472460004008503,
0.9050069920767063
],
[
0,
0,
6.56067322
]
] | [
19,
68,
8,
8
] | [
1,
1,
1
] | -3.143287 | 3.9633 | 0 | 166 | 166 | [
"K",
"Er",
"O"
] |
mp-1228891 | mp-1228891 | AlGaAs2 | # generated using pymatgen
data_AlGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02668260
_cell_length_b 7.02668260
_cell_length_c 7.02668281
_cell_angle_alpha 33.57201005
_cell_angle_beta 33.57201005
_cell_angle_gamma 33.57201744
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05858359
_cell_length_b 4.05858359
_cell_length_c 19.87340245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.651035588304099,
3.460723539712253,
2.3463760568004544
],
[
2.826221429000801,
1.7307926794914288,
4.684196822939561
],
[
0.7053133993545124,
0.431937588408137,
4.688507808716668
],
[
3.5337276823417842,
2.1640731830682185,
2.338752320782829
]
] | [
[
3.8856471770856436,
0,
1.1721107183481145
],
[
1.766038355054651,
3.4611215686926524,
1.1721107183481143
],
[
0,
0,
7.02668281
]
] | [
13,
31,
33,
33
] | [
1,
1,
1
] | -0.411468 | 0.9501 | 0.007362 | 160 | 160 | [
"Al",
"As",
"Ga"
] |
mp-8528 | mp-8528 | Tm(SiRh)2 | # generated using pymatgen
data_Tm(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73019260
_cell_length_b 5.73019260
_cell_length_c 5.73019260
_cell_angle_alpha 138.59508166
_cell_angle_beta 138.59508166
_cell_angle_gamma 59.99281494
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05141800
_cell_length_b 4.05141800
_cell_length_c 9.92534399
_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
],
[
2.016343138226738,
2.328188230145311,
-0.39478788839248535
],
[
1.2322026570671165,
1.422773569116014,
3.2605064770636827
],
[
2.707043105311966,
0.9377404498153311,
1.4328592945102467
],
[
0.5415026899818884,
2.8132213494459934,... | [
[
3.789813312977005,
0,
-1.4322370053151041
],
[
-0.5412675176831503,
3.7509617992613244,
-1.4322370060136993
],
[
0,
0,
5.7301926
]
] | [
69,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.109267 | 0 | 0 | 139 | 139 | [
"Tm",
"Si",
"Rh"
] |
mp-1226566 | mp-1226566 | CeOsRu | # generated using pymatgen
data_CeOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39063587
_cell_length_b 5.39063587
_cell_length_c 5.39063587
_cell_angle_alpha 122.19245682
_cell_angle_beta 118.08595436
_cell_angle_gamma 89.79599867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21102000
_cell_length_b 5.54583200
_cell_length_c 7.63707000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.583676623865087,
1.6807337614843536,
7.869883430927103
],
[
1.5532673366989749,
2.8067275550221704,
2.5773346615351027
],
[
6.1369439605640626,
4.487461316506525,
7.751900157684608
],
[
3.855995273273254,
4.487461316506525,
6.492552924794415
],
[
... | [
[
4.561897374581616,
0,
2.5186944657803862
],
[
1.5750465859824465,
4.487461316506525,
2.537887757126625
],
[
0,
0,
5.390635869555194
]
] | [
58,
58,
76,
76,
44,
44
] | [
1,
1,
1
] | -0.270781 | 0 | 0 | 74 | 74 | [
"Ce",
"Os",
"Ru"
] |
mp-754295 | mp-754295 | Li3FeOF4 | # generated using pymatgen
data_Li3FeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29856269
_cell_length_b 7.49639278
_cell_length_c 5.39980545
_cell_angle_alpha 106.91706056
_cell_angle_beta 94.55849247
_cell_angle_gamma 110.67773419
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3FeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91239772
_cell_length_b 3.74898101
_cell_length_c 6.90893759
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.93831354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.826580947074367,
2.902771015828654,
3.548028982480034
],
[
4.305217271413645,
2.9028266532467786,
-1.1356720848514388
],
[
-0.1441173908467703,
1.8711672986928929,
5.285115398856027
],
[
2.334446229678769,
1.8711672986928929,
0.6014559258413044
],
... | [
[
4.957236300249684,
0,
-1.8709823204260543
],
[
-1.0517457604520892,
5.057947102260581,
-1.5712736438808335
],
[
0,
0,
7.49639278
]
] | [
3,
3,
3,
3,
3,
3,
26,
26,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.762872 | 2.388 | 0.066006 | 8 | 8 | [
"F",
"Fe",
"Li",
"O"
] |
mp-12678 | mp-12678 | TaMn2 | # generated using pymatgen
data_TaMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80771584
_cell_length_b 4.80771584
_cell_length_c 7.90994500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999773
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80771584
_cell_length_b 4.80771584
_cell_length_c 7.90994500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4038580024788607,
1.3878680013325497,
7.408501946670001
],
[
-3.2595097010211866e-16,
2.7757360026651,
3.453529446670001
],
[
-3.2595097010211866e-16,
2.7757360026651,
0.5014430533300003
],
[
2.4038580024788607,
1.3878680013325497,
4.45641555333
],
... | [
[
4.807716004957721,
0,
1.3619151017466356e-15
],
[
-2.40385800247886,
4.16360400399765,
2.943876907333015e-16
],
[
0,
0,
7.909945
]
] | [
73,
73,
73,
73,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | -0.223572 | 0 | 0 | 194 | 194 | [
"Ta",
"Mn"
] |
mp-972882 | mp-972882 | Sc2CdAg | # generated using pymatgen
data_Sc2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94605779
_cell_length_b 4.94605779
_cell_length_c 4.94605779
_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_Sc2CdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99478201
_cell_length_b 6.99478201
_cell_length_c 6.99478201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.283411694725919,
3.0288294559544577,
7.419086685
],
[
1.4278038982419723,
1.0096098186514852,
2.473028895
],
[
0,
0,
0
],
[
2.855607796483946,
2.0192196373029714,
4.946057789999999
]
] | [
[
4.283411694725918,
0,
2.473028895
],
[
1.4278038982419727,
4.0384392746059445,
2.473028895
],
[
0,
0,
4.946057789999999
]
] | [
21,
21,
48,
47
] | [
1,
1,
1
] | -0.274912 | 0 | 0.013676 | 225 | 225 | [
"Sc",
"Cd",
"Ag"
] |
mp-867896 | mp-867896 | ScZnCu2 | # generated using pymatgen
data_ScZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39444237
_cell_length_b 4.39444237
_cell_length_c 4.39444237
_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_ScZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21468000
_cell_length_b 6.21468000
_cell_length_c 6.21468000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.537132485257798,
1.7940235850944677,
4.39444237
],
[
0,
0,
0
],
[
1.268566242628899,
0.8970117925472341,
2.1972211850000014
],
[
3.8056987278866967,
2.691035377641701,
6.591663555
]
] | [
[
3.805698727886696,
0,
2.1972211849999996
],
[
1.2685662426288995,
3.588047170188933,
2.1972211849999996
],
[
0,
0,
4.39444237
]
] | [
21,
30,
29,
29
] | [
1,
1,
1
] | -0.255376 | 0 | 0 | 225 | 225 | [
"Sc",
"Zn",
"Cu"
] |
mp-20710 | mp-20710 | CeSiNi | # generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57856241
_cell_length_b 7.57856241
_cell_length_c 7.57856241
_cell_angle_alpha 149.31120713
_cell_angle_beta 149.31120713
_cell_angle_gamma 43.95342545
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01088400
_cell_length_b 4.01088400
_cell_length_c 14.05574800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.681795525828355,
2.891934994677511,
2.1946710066316446
],
[
1.6420089019483224,
3.8561665977377517,
5.983952211710975
],
[
1.1862730904670835,
1.27922678314796,
4.3231199759059615
],
[
0.1464864665870505,
2.243458386208201,
0.5338387709852914
],
[
... | [
[
3.8679066672238154,
0,
-1.0613616143285238
],
[
-0.29123982829631684,
3.8569264122409637,
-1.0613616140112052
],
[
0,
0,
7.57856241
]
] | [
58,
58,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.72097 | 0 | 0 | 109 | 109 | [
"Ce",
"Ni",
"Si"
] |
mp-1103522 | mp-1103522 | Ga5W2 | # generated using pymatgen
data_Ga5W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17998400
_cell_length_b 9.17998400
_cell_length_c 2.73462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Ga5W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17998400
_cell_length_b 9.17998400
_cell_length_c 2.73462500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-2.8105595054559786e-16,
4.589992,
2.8105595054559786e-16
],
[
3.5950352673574085e-32,
6.462063328936629e-33,
4.589992
],
[
-3.1462358694306077e-16,
5.138193104528,
6.4346271649440006
],
[
-2.474883141481349e-16,
4.041790895471999,
2.745356835056
],
... | [
[
2.734625,
0,
1.6744748765591653e-16
],
[
-5.621119010911957e-16,
9.179984,
5.621119010911957e-16
],
[
0,
0,
9.179984
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
74,
74,
74,
74
] | [
1,
1,
1
] | 0.058191 | 0 | 0.058191 | 127 | 127 | [
"Ga",
"W"
] |
mp-1184199 | mp-1184199 | Eu2AgPb | # generated using pymatgen
data_Eu2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55400698
_cell_length_b 5.55400698
_cell_length_c 5.55400698
_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_Eu2AgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85455200
_cell_length_b 7.85455200
_cell_length_c 7.85455200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.60330371249203,
1.1337069274046812,
2.77700349
],
[
4.80991113747609,
3.4011207822140435,
8.331010469999999
],
[
0,
0,
0
],
[
3.20660742498406,
2.2674138548093623,
5.554006979999999
]
] | [
[
4.80991113747609,
0,
2.7770034900000002
],
[
1.60330371249203,
4.534827709618725,
2.77700349
],
[
0,
0,
5.554006979999999
]
] | [
63,
63,
47,
82
] | [
1,
1,
1
] | -0.445614 | 0 | 0 | 225 | 225 | [
"Ag",
"Eu",
"Pb"
] |
mp-1104372 | mp-1104372 | Nb6Zn7 | # generated using pymatgen
data_Nb6Zn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09842339
_cell_length_b 5.09842400
_cell_length_c 9.63255029
_cell_angle_alpha 74.65410495
_cell_angle_beta 74.65410557
_cell_angle_gamma 59.99999605
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb6Zn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09842339
_cell_length_b 5.09842339
_cell_length_c 27.51531301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1826398196984773,
0.7171002653952924,
5.323103066866772
],
[
6.007184481761066,
3.642489889481003,
7.007997912068729
],
[
2.5164960241052516,
1.525891430927942,
10.095215556376266
],
[
4.673328277354291,
2.8336987239483524,
2.2358854225592353
],
[
... | [
[
4.916643472836219,
0,
1.3492754517862544
],
[
2.2731808286233237,
4.359590154876295,
1.3492752371492465
],
[
0,
0,
9.63255029
]
] | [
41,
41,
41,
41,
41,
41,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.137138 | 0 | 0 | 166 | 166 | [
"Nb",
"Zn"
] |
mp-30545 | mp-30545 | Mg2VO4 | # generated using pymatgen
data_Mg2VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99599964
_cell_length_b 5.99699903
_cell_length_c 5.92843009
_cell_angle_alpha 60.36575653
_cell_angle_beta 60.38330377
_cell_angle_gamma 59.24820650
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44782288
_cell_length_b 8.44782288
_cell_length_c 8.44782288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.576812118326525,
0.00032673170152352224,
1.5332153274442435
],
[
-1.6675548587998903,
4.8764316324952315,
0.0684318719959469
],
[
2.5765529377774046,
0.00001462977768002842,
4.531155834520733
],
[
1.7432424655554604,
2.4381158461001347,
3.0661011842327... | [
[
5.1537858744292295,
0,
-2.929574692822241
],
[
-1.6677851244287272,
4.876592560049714,
-2.9297817519432137
],
[
0,
0,
5.995941426164861
]
] | [
12,
12,
12,
12,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.798131 | 0.0081 | 0.056377 | 227 | 227 | [
"Mg",
"O",
"V"
] |
mp-1226514 | mp-1226514 | InCuSe2 | # generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14048235
_cell_length_b 4.14906900
_cell_length_c 6.82263679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21083646
_cell_angle_gamma 59.93136660
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14477543
_cell_length_b 4.14477543
_cell_length_c 6.82263679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.14007156766258,
2.3969097037251257,
4.340968031899138
],
[
2.0645614290316754,
1.195287851091535,
0.5368407622078523
],
[
2.0653925046805823,
1.1957690054036862,
3.099391766717166
],
[
4.134090723032845,
2.3934446745368696,
0.07806385788230513
]
] | [
[
4.140453818107309,
0,
-0.015236072860366753
],
[
2.0616032632949004,
3.590703822026698,
-0.015236072860366512
],
[
0,
0,
6.82263679
]
] | [
49,
29,
34,
34
] | [
1,
1,
1
] | -0.608258 | 0 | 0.060355 | 156 | 156 | [
"Cu",
"In",
"Se"
] |
mp-554868 | mp-554868 | Al(MoS2)4 | # generated using pymatgen
data_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90796030
_cell_length_b 6.90796030
_cell_length_c 6.90796026
_cell_angle_alpha 60.68754366
_cell_angle_beta 60.68754366
_cell_angle_gamma 60.68753830
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Al(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97962427
_cell_length_b 6.97962427
_cell_length_c 16.83252118
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.0194237701052151,
0.01380685528953841,
0.03318157649724678
],
[
4.015053424329001,
4.626092961937986,
6.858905095054167
],
[
3.240160163682454,
2.3031791589666426,
5.53515727133218
],
[
5.6887083787291575,
2.271560493247954,
6.858905095054166
],
[
... | [
[
6.023484806484666,
0,
3.3819441586792136
],
[
1.9797167201801238,
5.688856732401589,
3.381944158679214
],
[
0,
0,
6.90796026
]
] | [
13,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.141481 | 0.1277 | 0.025278 | 160 | 160 | [
"Al",
"Mo",
"S"
] |
mp-1217563 | mp-1217563 | TbFe11W | # generated using pymatgen
data_TbFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69543500
_cell_length_b 6.46278681
_cell_length_c 6.46278681
_cell_angle_alpha 97.94801307
_cell_angle_beta 111.30097760
_cell_angle_gamma 68.69902240
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbFe11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69543500
_cell_length_b 8.48436400
_cell_length_c 8.54628000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.564290938098465,
5.98391803530054,
2.5526708180893225
],
[
3.8825201137820073,
4.632693839017773,
2.967925021477683
],
[
2.6874772107465876,
1.3668189036912723,
6.032896858823318
],
[
4.879775655162671,
4.683186972735043,
6.873011771279414
],
[
... | [
[
4.374666741813481,
0,
1.7056965548701852
],
[
2.2032380039111508,
6.021122551546546,
0.81205841470252
],
[
0,
0,
6.462786447817447
]
] | [
65,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74
] | [
1,
1,
1
] | -0.013132 | 0 | 0.008973 | 44 | 44 | [
"Fe",
"Tb",
"W"
] |
mp-190 | mp-190 | ReO3 | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79632400
_cell_length_b 3.79632400
_cell_length_c 3.79632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | # generated using pymatgen
data_ReO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79632400
_cell_length_b 3.79632400
_cell_length_c 3.79632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
0,
0,
0
],
[
-1.162289008781569e-16,
1.898162,
1.162289008781569e-16
],
[
0,
0,
1.898162
],
[
1.898162,
0,
1.162289008781569e-16
]
] | [
[
3.796324,
0,
2.324578017563138e-16
],
[
-2.324578017563138e-16,
3.796324,
2.324578017563138e-16
],
[
0,
0,
3.796324
]
] | [
75,
8,
8,
8
] | [
1,
1,
1
] | -2.135386 | 0 | 0 | 221 | 221 | [
"Re",
"O"
] |
mp-752781 | mp-752781 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71588000
_cell_length_b 5.79115966
_cell_length_c 7.15261252
_cell_angle_alpha 74.27945157
_cell_angle_beta 73.87602217
_cell_angle_gamma 76.21632363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71588000
_cell_length_b 5.79115966
_cell_length_c 7.15261252
_cell_angle_alpha 74.27945157
_cell_angle_beta 73.87602217
_cell_angle_gamma 76.21632363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.052827348948998,
1.8594784852701705,
2.2332107266559116
],
[
4.294373028453187,
3.444424717759648,
4.416954704978563
],
[
2.251387645780173,
1.9350542826267794,
5.899837693439579
],
[
4.32732516524874,
3.664885678363472,
8.095084624663125
],
[
... | [
[
5.491034520130191,
0,
1.587395373918737
],
[
0.9826760793486093,
5.487242964975582,
1.5690897278401053
],
[
0,
0,
7.15261252
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.423015 | 0.0918 | 0.060937 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-754631 | mp-754631 | NaCu2O3 | # generated using pymatgen
data_NaCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10247703
_cell_length_b 6.10247703
_cell_length_c 3.44924500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.20549956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75071600
_cell_length_b 11.61434600
_cell_length_c 3.44924500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7246225,
0,
1.056026712181253e-16
],
[
1.9639140062134108e-16,
1.2212464059307397,
3.7816721691889246
],
[
3.4492450000000003,
2.3479692730354182,
1.168168771558543
],
[
1.0293987957667601e-16,
0.6401245551598647,
1.9821890187816753
],
[
2.8698... | [
[
3.449245,
0,
2.112053424362506e-16
],
[
5.739736574926453e-16,
3.569215678966158,
-1.1526360892525334
],
[
0,
0,
6.10247703
]
] | [
11,
29,
29,
8,
8,
8
] | [
1,
1,
1
] | -1.143531 | 0 | 0.073813 | 65 | 65 | [
"Na",
"Cu",
"O"
] |
mp-1078526 | mp-1078526 | GaPd | # generated using pymatgen
data_GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96338600
_cell_length_b 4.96338600
_cell_length_c 4.96338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | # generated using pymatgen
data_GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96338600
_cell_length_b 4.96338600
_cell_length_c 4.96338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | [
[
2.0218303237139996,
4.503523323714,
2.9415556762860007
],
[
4.503523323714,
2.9415556762860002,
2.0218303237140005
],
[
2.9415556762860002,
2.021830323714,
4.503523323714
],
[
0.4598626762859999,
0.45986267628599997,
0.459862676286
],
[
0.5379565... | [
[
4.963386,
0,
3.0391973889163925e-16
],
[
-3.0391973889163925e-16,
4.963386,
3.0391973889163925e-16
],
[
0,
0,
4.963386
]
] | [
31,
31,
31,
31,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.662625 | 0 | 0 | 198 | 198 | [
"Ga",
"Pd"
] |
mp-1030742 | mp-1030742 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25553387
_cell_length_b 3.25553387
_cell_length_c 36.89296900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999741
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25553387
_cell_length_b 3.25553387
_cell_length_c 36.89296900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
33.429272605435
],
[
0,
0,
19.566776396653996
],
[
1.6277669987235521,
0.939791665836618,
26.496493442831003
],
[
1.6277669987235521,
0.939791665836618,
12.633222481701
],
[
0,
0,
10.92511490997
],
[
1.6277669987235521,
... | [
[
3.2555339974471047,
0,
9.222177247575995e-16
],
[
-1.6277669987235532,
2.819374997509854,
1.9934395667056473e-16
],
[
0,
0,
36.892969
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.039931 | 0.6091 | 0.076046 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1223837 | mp-1223837 | In2AsP | # generated using pymatgen
data_In2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44988425
_cell_length_b 7.44988425
_cell_length_c 7.44988483
_cell_angle_alpha 33.53605388
_cell_angle_beta 33.53605388
_cell_angle_gamma 33.53605010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_In2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29854632
_cell_length_b 4.29854632
_cell_length_c 21.07307524
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.013769716707616021,
0.008431545500489145,
7.404185179600445
],
[
2.9789045915255437,
1.8240585582397342,
5.013226509039488
],
[
5.240005824749765,
3.208587981317664,
4.958851224581365
],
[
2.2442842183408773,
1.37423193989929,
7.451322727268987
]
] | [
[
4.115775017939371,
0,
1.2401206364010002
],
[
1.8710583331980297,
3.6658893480387595,
1.2401206364010002
],
[
0,
0,
7.44988483
]
] | [
49,
49,
33,
15
] | [
1,
1,
1
] | -0.20887 | 0.1928 | 0.008358 | 160 | 160 | [
"As",
"In",
"P"
] |
mp-16044 | mp-16044 | Ca(As2Rh3)2 | # generated using pymatgen
data_Ca(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29731820
_cell_length_b 7.29731820
_cell_length_c 3.81592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000183
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca(As2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29731820
_cell_length_b 7.29731820
_cell_length_c 3.81592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.9079600000000005,
1.1935694389481963,
2.0673229868638416
],
[
1.9079600000000017,
3.9325239462656953,
3.648659225602949
],
[
3.815920000000002,
4.213108549441394,
1.3456468855115748e-7
],
[
1.9079600000000005,
1.193569438948196... | [
[
3.81592,
0,
2.336577106901184e-16
],
[
2.4195263276359262e-15,
6.31966282416209,
-3.6486588981529673
],
[
0,
0,
7.297318199999999
]
] | [
20,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.650802 | 0 | 0 | 187 | 187 | [
"As",
"Ca",
"Rh"
] |
mp-1219691 | mp-1219691 | PrAlCu4 | # generated using pymatgen
data_PrAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34282956
_cell_length_b 5.34282956
_cell_length_c 4.02878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAlCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34282956
_cell_length_b 5.34282956
_cell_length_c 4.02878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1809925581336867e-15,
3.0846842541043835,
-2.9341652732204404e-7
],
[
4.028784000000001,
1.542342127052192,
2.671414633291737
],
[
2.014392000000001,
2.3092655803603868,
1.3430642466457592
],
[
2.014392,
0.008495220435803235,
... | [
[
4.028784,
0,
2.466918715028035e-16
],
[
1.7714888372005302e-15,
4.6270263811565755,
-2.6714152201247914
],
[
0,
0,
5.342829560000001
]
] | [
59,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.21553 | 0 | 0.017581 | 187 | 187 | [
"Al",
"Cu",
"Pr"
] |
mp-4950 | mp-4950 | KCaF3 | # generated using pymatgen
data_KCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48172600
_cell_length_b 4.48172600
_cell_length_c 4.48172600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48172600
_cell_length_b 4.48172600
_cell_length_c 4.48172600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.240863,
2.240863,
2.2408630000000005
],
[
0,
0,
0
],
[
-1.3721328501388678e-16,
2.240863,
1.3721328501388678e-16
],
[
0,
0,
2.240863
],
[
2.240863,
0,
1.3721328501388678e-16
]
] | [
[
4.481726,
0,
2.7442657002777355e-16
],
[
-2.7442657002777355e-16,
4.481726,
2.7442657002777355e-16
],
[
0,
0,
4.481726
]
] | [
19,
20,
9,
9,
9
] | [
1,
1,
1
] | -3.70104 | 6.4316 | 0.023881 | 221 | 221 | [
"K",
"Ca",
"F"
] |
mp-16271 | mp-16271 | Li2CdSb | # generated using pymatgen
data_Li2CdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82105828
_cell_length_b 4.82105828
_cell_length_c 4.82105828
_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_Li2CdSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81800600
_cell_length_b 6.81800600
_cell_length_c 6.81800600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3917196478684366,
0.9840944005183255,
2.41052914
],
[
4.175158943605311,
2.952283201554978,
7.231587420000001
],
[
0,
0,
0
],
[
2.783439295736874,
1.9681888010366515,
4.821058280000001
]
] | [
[
4.175158943605311,
0,
2.4105291400000004
],
[
1.3917196478684362,
3.936377602073304,
2.4105291400000004
],
[
0,
0,
4.82105828
]
] | [
3,
3,
48,
51
] | [
1,
1,
1
] | -0.455372 | 0 | 0.034762 | 225 | 225 | [
"Li",
"Cd",
"Sb"
] |
mp-21108 | mp-21108 | U6Fe | # generated using pymatgen
data_U6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63695450
_cell_length_b 7.63695450
_cell_length_c 7.63695450
_cell_angle_alpha 96.79352425
_cell_angle_beta 96.79352425
_cell_angle_gamma 139.76632370
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_U6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14139400
_cell_length_b 10.14139400
_cell_length_c 5.25324200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.165945788095214,
4.932383387607098,
6.076947927344011
],
[
3.2363385250920667,
3.585524235014661,
6.4382450726211955
],
[
4.162799380416705,
3.585524235014661,
3.9088753243090206
],
[
1.2331921174135585,
2.238665082422224,
4.270172469586204
],
[
... | [
[
4.932758603140478,
0,
1.8067772644252666
],
[
2.466379302368294,
7.171048470029322,
0.9033886325049493
],
[
0,
0,
7.6369545
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
26,
26
] | [
1,
1,
1
] | -0.005496 | 0 | 0.016315 | 140 | 140 | [
"Fe",
"U"
] |
mp-22144 | mp-22144 | Ta2InC | # generated using pymatgen
data_Ta2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16751349
_cell_length_b 3.16751349
_cell_length_c 14.53348000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998931
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16751349
_cell_length_b 3.16751349
_cell_length_c 14.53348000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5837570009022892,
0.9143823338082121,
13.32760809744
],
[
1.0948189392439128e-15,
1.8287646676164242,
6.060868097440002
],
[
1.0948189392439128e-15,
1.8287646676164242,
1.205871902560001
],
[
1.5837570009022892,
0.9143823338082121,
8.472611902560002
... | [
[
3.167514001804577,
0,
8.972836893034222e-16
],
[
-1.5837570009022868,
2.7431470014246364,
1.939542628392281e-16
],
[
0,
0,
14.53348
]
] | [
73,
73,
73,
73,
49,
49,
6,
6
] | [
1,
1,
1
] | -0.376838 | 0 | 0.071407 | 194 | 194 | [
"Ta",
"In",
"C"
] |
mp-1112163 | mp-1112163 | K2GdCuCl6 | # generated using pymatgen
data_K2GdCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35034671
_cell_length_b 7.35034671
_cell_length_c 7.35034671
_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_K2GdCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39496001
_cell_length_b 10.39496001
_cell_length_c 10.39496001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.12186232582779,
1.5003832393370897,
3.675173355
],
[
6.36558697748337,
4.501149718011269,
11.025520065
],
[
0,
0,
0
],
[
4.24372465165558,
3.0007664786741803,
7.35034671
],
[
3.2091597500024216,
4.463862193747263,
5.558427736609231
],... | [
[
6.36558697748337,
0,
3.675173355000001
],
[
2.12186232582779,
6.001532957348359,
3.6751733550000005
],
[
0,
0,
7.350346709999999
]
] | [
19,
19,
64,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.105417 | 0.2586 | 0.067135 | 225 | 225 | [
"Cl",
"Cu",
"Gd",
"K"
] |
mp-8951 | mp-8951 | SmAsPd | # generated using pymatgen
data_SmAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37524807
_cell_length_b 4.37524807
_cell_length_c 7.65491500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000110
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37524807
_cell_length_b 4.37524807
_cell_length_c 7.65491500
_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,
3.829623840945
],
[
0,
0,
0.0021663409450002544
],
[
6.012790275844595e-17,
2.52605066498568,
5.592910546450001
],
[
2.187623998627481,
1.26302533249284,
1.765453046450001
],
[
2.187623998627481,
1.26302533249284,
5.891896216520001
... | [
[
4.375247997254962,
0,
1.2394068857652204e-15
],
[
-2.18762399862748,
3.7890759974785198,
2.679066772200567e-16
],
[
0,
0,
7.654915
]
] | [
62,
62,
33,
33,
46,
46
] | [
1,
1,
1
] | -1.181183 | 0 | 0 | 186 | 186 | [
"As",
"Pd",
"Sm"
] |
mp-1104104 | mp-1104104 | Be12Fe | # generated using pymatgen
data_Be12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45204314
_cell_length_b 5.45204314
_cell_length_c 5.45204314
_cell_angle_alpha 98.04107479
_cell_angle_beta 98.04107479
_cell_angle_gamma 136.07380680
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15077400
_cell_length_b 7.15077400
_cell_length_c 4.07823000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.83668916398812,
2.5281803938630865,
1.1439720521242103
],
[
0.9455630547487407,
2.5281803938630865,
5.833367157409432
],
[
3.7822522184787593,
3.583519962260988e-17,
4.251317639429557
],
[
3.7822522187368612,
5.056360787726173,
4.251317639533642
],
... | [
[
3.7822522184787593,
0,
1.5252960694295568
],
[
1.8911261094974814,
5.056360787726173,
0.7626480348188637
],
[
0,
0,
5.452043140000001
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
26
] | [
1,
1,
1
] | -0.046019 | 0 | 0.018285 | 139 | 139 | [
"Be",
"Fe"
] |
mp-760282 | mp-760282 | Li2VOF4 | # generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09520517
_cell_length_b 5.78585553
_cell_length_c 7.06014385
_cell_angle_alpha 71.10063077
_cell_angle_beta 90.02343502
_cell_angle_gamma 63.89669853
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39142295
_cell_length_b 5.09520517
_cell_length_c 7.06014385
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.15534675
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.003994564189925687,
3.475096328355139,
0.447726482162104
],
[
0.0064736981489685284,
3.476477309587814,
3.976436946925582
],
[
2.5942611280365417,
1.3965209057037138,
1.1676214956983788
],
[
2.510105721952865,
1.394529385399751,
4.696387533388002
],
... | [
[
5.095204743796446,
0,
-0.0020840318911515263
],
[
-2.5464906133501564,
4.845548184824497,
-1.8740791228481117
],
[
0,
0,
7.06014385
]
] | [
3,
3,
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.028241 | 2.1913 | 0.005001 | 9 | 9 | [
"F",
"Li",
"O",
"V"
] |
mp-1215335 | mp-1215335 | ZrAlAu2 | # generated using pymatgen
data_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19934600
_cell_length_b 3.19934600
_cell_length_c 7.11271500
_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_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19934600
_cell_length_b 3.19934600
_cell_length_c 7.11271500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.599673,
1.599673,
3.5563575
],
[
1.599673,
1.599673,
1.9590344191324438e-16
],
[
0,
0,
5.55212842728
],
[
0,
0,
1.56058657272
]
] | [
[
3.199346,
0,
1.9590344191324438e-16
],
[
-1.9590344191324438e-16,
3.199346,
1.9590344191324438e-16
],
[
0,
0,
7.112715
]
] | [
40,
13,
79,
79
] | [
1,
1,
1
] | -0.486956 | 0 | 0.047142 | 123 | 123 | [
"Al",
"Au",
"Zr"
] |
mp-555331 | mp-555331 | KGdPdO3 | # generated using pymatgen
data_KGdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87325824
_cell_length_b 6.87325824
_cell_length_c 7.55011111
_cell_angle_alpha 76.26053228
_cell_angle_beta 76.26053228
_cell_angle_gamma 33.30718272
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KGdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.16991799
_cell_length_b 3.93954000
_cell_length_c 7.55011111
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.35362013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.070529765218015e-15,
4.534709970574797,
2.1259331778041353
],
[
1.9697699990556388,
1.8446939574406633,
3.7917286963024024
],
[
-1.1067706471652042e-15,
4.463133058502463,
5.832946642354679
],
[
1.9697699990556379,
1.9162708695129953,
0.08471523175185... | [
[
3.9395399981112775,
0,
2.412272524399973e-16
],
[
-1.9697699990556403,
6.379403928015461,
-1.632449235893462
],
[
0,
0,
7.55011111
]
] | [
19,
19,
64,
64,
46,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.302704 | 0.7991 | 0.036451 | 12 | 12 | [
"Gd",
"K",
"O",
"Pd"
] |
mp-1190080 | mp-1190080 | BeCl2 | # generated using pymatgen
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53459202
_cell_length_b 8.53459202
_cell_length_c 8.53459202
_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_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85489800
_cell_length_b 9.85489800
_cell_length_c 9.85489800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0,
3.484232601874977,
4.267296009999999
],
[
-1.0058113155288668,
5.2263489028124654,
1.4224320034909983
],
[
3.0174339465866007,
1.7421163009374885,
4.267296009527003
],
[
5.029056577644335,
1.7421163009374883,
1.4224320025450052
],
[
1.00581131... | [
[
8.046490524230935,
0,
-2.844864007927991
],
[
-4.023245262115467,
6.968465203749954,
-2.844864006036005
],
[
0,
0,
8.53459202
]
] | [
4,
4,
4,
4,
4,
4,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.810958 | 6.5805 | 0.026509 | 217 | 217 | [
"Be",
"Cl"
] |
mp-569204 | mp-569204 | Tl(CuTe)2 | # generated using pymatgen
data_Tl(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29147014
_cell_length_b 8.29147014
_cell_length_c 8.29147014
_cell_angle_alpha 152.01529976
_cell_angle_beta 152.01529976
_cell_angle_gamma 39.99096012
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tl(CuTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00962800
_cell_length_b 4.00962800
_cell_length_c 15.58331399
_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
],
[
0.7914745823547228,
2.9123600048143787,
3.1762377184219157
],
[
2.857594452800526,
0.9707866682714594,
3.1762377183259627
],
[
2.3356267757105034,
2.4854507427219947,
1.081548309798824
],
[
1.3134422594447452,
1.3976959303638434,... | [
[
3.8906543880234277,
0,
-0.9694973517220133
],
[
-0.24158535286817878,
3.883146673085838,
-0.9694973515301076
],
[
0,
0,
8.29147014
]
] | [
81,
29,
29,
52,
52
] | [
1,
1,
1
] | -0.327909 | 0 | 0 | 139 | 139 | [
"Tl",
"Cu",
"Te"
] |
mp-1225392 | mp-1225392 | Dy4Ni3Bi8 | # generated using pymatgen
data_Dy4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55033300
_cell_length_b 4.55033300
_cell_length_c 18.67198600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55033300
_cell_length_b 4.55033300
_cell_length_c 18.67198600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2751665,
0,
7.207685347776001
],
[
2.2751665,
0,
16.552584885098
],
[
-1.3931376858761434e-16,
2.2751665,
2.1194011149020002
],
[
-1.3931376858761434e-16,
2.2751665,
11.464300652224
],
[
2.2751665,
2.2751665,
9.335993
],
[
0,
... | [
[
4.550333,
0,
2.786275371752287e-16
],
[
-2.786275371752287e-16,
4.550333,
2.786275371752287e-16
],
[
0,
0,
18.671986
]
] | [
66,
66,
66,
66,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.46758 | 0 | 0.048941 | 115 | 115 | [
"Bi",
"Dy",
"Ni"
] |
mp-762337 | mp-762337 | Li2CuF5 | # generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91333000
_cell_length_b 7.31676500
_cell_length_c 8.62508300
_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_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91333000
_cell_length_b 7.31676500
_cell_length_c 8.62508300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.1919462497716185e-16,
6.845967756075,
7.398311569661
],
[
-1.9518330404307725e-16,
3.187585256075,
5.539312930339
],
[
-2.5283933782509195e-16,
4.129179743925,
3.085770069661
],
[
-2.882801689100735e-17,
0.470797243925,
1.226771430339
],
[
1.4... | [
[
2.91333,
0,
1.7839001296799794e-16
],
[
-4.480226418681692e-16,
7.316765,
4.480226418681692e-16
],
[
0,
0,
8.625083
]
] | [
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.404846 | 0.2689 | 0.056978 | 55 | 55 | [
"Cu",
"F",
"Li"
] |
mp-862744 | mp-862744 | Pm2ZnIr | # generated using pymatgen
data_Pm2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06278132
_cell_length_b 5.06278132
_cell_length_c 5.06278132
_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_Pm2ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15985401
_cell_length_b 7.15985401
_cell_length_c 7.15985401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.384497236925313,
3.1003077283235694,
7.5941719800000005
],
[
1.4614990789751043,
1.0334359094411907,
2.531390660000001
],
[
0,
0,
0
],
[
2.922998157950209,
2.0668718188823796,
5.062781320000001
]
] | [
[
4.384497236925313,
0,
2.5313906600000005
],
[
1.4614990789751032,
4.133743637764759,
2.53139066
],
[
0,
0,
5.062781319999999
]
] | [
61,
61,
30,
77
] | [
1,
1,
1
] | -0.513652 | 0 | 0 | 225 | 225 | [
"Ir",
"Pm",
"Zn"
] |
mp-20937 | mp-20937 | Cr3C2 | # generated using pymatgen
data_Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78836900
_cell_length_b 5.48245000
_cell_length_c 11.51010000
_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_Cr3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78836900
_cell_length_b 5.48245000
_cell_length_c 11.51010000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.09127675,
2.83274353785,
1.1145690234000003
],
[
0.6970922499999999,
2.64970646215,
10.3955309766
],
[
2.09127675,
0.09151853785,
4.6404809766
],
[
0.6970922499999996,
5.39093146215,
6.869619023399999
],
[
0.6970922499999999,
1.734871960449... | [
[
2.788369,
0,
1.707383585345853e-16
],
[
-3.357032421992703e-16,
5.48245,
3.357032421992703e-16
],
[
0,
0,
11.5101
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.100267 | 0 | 0 | 62 | 62 | [
"Cr",
"C"
] |
mp-850231 | mp-850231 | Li2TiFe3O8 | # generated using pymatgen
data_Li2TiFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98457312
_cell_length_b 5.98541737
_cell_length_c 5.98556926
_cell_angle_alpha 60.00658634
_cell_angle_beta 60.02249321
_cell_angle_gamma 60.02545889
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2TiFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98669371
_cell_length_b 5.98669371
_cell_length_c 14.65863861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8678251980331945,
0.6139546136057382,
1.5030258821398623
],
[
6.042521188015605,
4.274166227837937,
10.464880881055109
],
[
3.4551913444675924,
2.444038424815932,
5.9839818034098755
],
[
0.8637265488089183,
2.4436278345723683,
4.488376857147488
],
... | [
[
5.183966666885454,
0,
2.990251665871462
],
[
1.7263089203379876,
4.887979090050064,
2.9921128020000465
],
[
0,
0,
5.98556926
]
] | [
3,
3,
22,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.146939 | 0 | 0.046374 | 166 | 166 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-1185539 | mp-1185539 | CeGd3 | # generated using pymatgen
data_CeGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02957200
_cell_length_b 5.02957200
_cell_length_c 5.02957200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeGd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02957200
_cell_length_b 5.02957200
_cell_length_c 5.02957200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.539862312720288e-16,
2.514786,
2.514786
],
[
2.514786,
0,
2.514786
],
[
2.514786,
2.514786,
3.079724625440576e-16
]
] | [
[
5.029572,
0,
3.079724625440576e-16
],
[
-3.079724625440576e-16,
5.029572,
3.079724625440576e-16
],
[
0,
0,
5.029572
]
] | [
58,
64,
64,
64
] | [
1,
1,
1
] | 0.078652 | 0 | 0.078652 | 221 | 221 | [
"Ce",
"Gd"
] |
mp-1114473 | mp-1114473 | Rb2TlCoF6 | # generated using pymatgen
data_Rb2TlCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44666500
_cell_length_b 6.44666554
_cell_length_c 6.44666534
_cell_angle_alpha 59.99999739
_cell_angle_beta 59.99999661
_cell_angle_gamma 59.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2TlCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11696130
_cell_length_b 9.11696130
_cell_length_c 9.11696130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.582975741687169,
3.947760000631776,
9.66999822748419
],
[
1.860991913895725,
1.3159200002105913,
3.22333274249473
],
[
3.7219838277914463,
2.6318400004211835,
6.446665484989459
],
[
0,
0,
0
],
[
2.661162483046859,
4.132067755861271,
8.2... | [
[
5.582975959336429,
0,
3.223333060993692
],
[
1.8609916962464614,
5.263680000842368,
3.2233328669978785
],
[
0,
0,
6.446665041987347
]
] | [
37,
37,
81,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.478755 | 2.0341 | 0.07589 | 225 | 225 | [
"Co",
"F",
"Rb",
"Tl"
] |
mp-1095184 | mp-1095184 | NpSe3 | # generated using pymatgen
data_NpSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06623200
_cell_length_b 5.70468200
_cell_length_c 9.51320864
_cell_angle_alpha 82.67545113
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70468200
_cell_length_b 4.06623200
_cell_length_c 9.51320864
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.32454887
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.0496740000000004,
1.591496533716747,
1.1975357288871769
],
[
1.0165579999999999,
4.066634745584534,
7.588385383846995
],
[
3.0496740000000004,
2.636355346408919,
6.090980970321913
],
[
1.0165579999999999,
3.0217759328923637,
2.6949401424122588
],
[... | [
[
4.066232,
0,
2.4898490016952706e-16
],
[
-3.4646061801759166e-16,
5.658131279301282,
-0.7272875272658288
],
[
0,
0,
9.51320864
]
] | [
93,
93,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.225058 | 0 | 0 | 11 | 11 | [
"Np",
"Se"
] |
mp-1228150 | mp-1228150 | Ba3LaNb3O12 | # generated using pymatgen
data_Ba3LaNb3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93219031
_cell_length_b 9.93219031
_cell_length_c 9.93218995
_cell_angle_alpha 34.14224127
_cell_angle_beta 34.14224127
_cell_angle_gamma 34.14223902
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3LaNb3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83135813
_cell_length_b 5.83135813
_cell_length_c 28.03250619
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.752341171542689,
3.530110720127231,
11.064703956254816
],
[
2.336733205038745,
1.434012116317555,
2.3228754603122614
],
[
1.0621102265346904,
0.6517983869237975,
6.473544898443101
],
[
6.914730852912924,
4.243448846779042,
7.279509897283338
],
[
... | [
[
5.5744351469667865,
0,
1.7118446320514138
],
[
2.524373998207147,
4.970096892910065,
1.7118446320514138
],
[
0,
0,
9.93218995
]
] | [
56,
56,
56,
57,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.299097 | 2.667 | 0.060972 | 160 | 160 | [
"Ba",
"La",
"Nb",
"O"
] |
mp-961653 | mp-961653 | FeSiW | # generated using pymatgen
data_FeSiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92234677
_cell_length_b 3.92234677
_cell_length_c 3.92234677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeSiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54703600
_cell_length_b 5.54703600
_cell_length_c 5.54703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
1.13228398175728,
0.8006456817294787,
1.9611733849999997
],
[
0,
0,
0
],
[
2.2645679635145592,
1.6012913634589552,
3.9223467699999994
]
] | [
[
3.396851945271839,
0,
1.9611733849999995
],
[
1.1322839817572794,
3.202582726917909,
1.9611733850000002
],
[
0,
0,
3.9223467699999994
]
] | [
26,
14,
74
] | [
1,
1,
1
] | -0.280802 | 0.1954 | 0.036523 | 216 | 216 | [
"Fe",
"Si",
"W"
] |
mp-638374 | mp-638374 | BaNdFe2O5 | # generated using pymatgen
data_BaNdFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03004600
_cell_length_b 4.03004600
_cell_length_c 7.76431300
_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_BaNdFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03004600
_cell_length_b 4.03004600
_cell_length_c 7.76431300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.015023,
2.015023,
2.467691467158297e-16
],
[
2.015023,
2.015023,
3.8821565000000002
],
[
0,
0,
2.0355311176449997
],
[
0,
0,
5.728781882354999
],
[
-1.2338457335791484e-16,
2.015023,
5.385607012068
],
[
2.015023,
0,
2.37... | [
[
4.030046,
0,
2.467691467158297e-16
],
[
-2.467691467158297e-16,
4.030046,
2.467691467158297e-16
],
[
0,
0,
7.764313
]
] | [
56,
60,
26,
26,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.523079 | 0.052 | 0.015094 | 123 | 123 | [
"Ba",
"Fe",
"Nd",
"O"
] |
mp-979985 | mp-979985 | YbAu3 | # generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07089673
_cell_length_b 6.07089673
_cell_length_c 5.00719400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000793
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07089673
_cell_length_b 6.07089673
_cell_length_c 5.00719400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2517985000000014,
3.5050335812078552,
4.851128250982549e-7
],
[
3.755395500000001,
1.7525167906039276,
3.0354486075564133
],
[
3.755395500000002,
4.3922942769212305,
-1.5367801194216697
],
[
3.7553955000000006,
1.7305121897811044,
2.3951087419834155e-7... | [
[
5.007194,
0,
3.0660220524049163e-16
],
[
2.0128892786550336e-15,
5.257550371811782,
-3.035447637330763
],
[
0,
0,
6.07089673
]
] | [
70,
70,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.673595 | 0 | 0.014748 | 194 | 194 | [
"Au",
"Yb"
] |
mp-1228711 | mp-1228711 | Ba10IBr4N5 | # generated using pymatgen
data_Ba10IBr4N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28436300
_cell_length_b 8.43994826
_cell_length_c 11.12683240
_cell_angle_alpha 73.59294339
_cell_angle_beta 70.89608036
_cell_angle_gamma 81.73702346
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba10IBr4N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28436300
_cell_length_b 8.43994826
_cell_length_c 11.12683240
_cell_angle_alpha 73.59294339
_cell_angle_beta 70.89608036
_cell_angle_gamma 81.73702346
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8597524350984058,
2.5748799952213663,
9.51464451293609
],
[
4.5562523736537655,
2.5699734295234875,
12.701643542302225
],
[
3.211574829289961,
2.537680628925423,
5.563254208496612
],
[
5.967661976262228,
2.541633364718277,
8.748306435862379
],
[
... | [
[
6.883187814723119,
0,
2.38404484500946
],
[
0.4579600504774477,
8.083304279866034,
2.383944450431513
],
[
0,
0,
11.1268324
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
53,
35,
35,
35,
35,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.36529 | 1.1413 | 0.001875 | 2 | 2 | [
"Ba",
"Br",
"I",
"N"
] |
mp-971831 | mp-971831 | Tm3Th | # generated using pymatgen
data_Tm3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07821794
_cell_length_b 6.07821794
_cell_length_c 6.07821794
_cell_angle_alpha 131.35974195
_cell_angle_beta 131.35974195
_cell_angle_gamma 71.24214424
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00644000
_cell_length_b 5.00644000
_cell_length_c 9.88180400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.1886658651993853,
1.1164964167029272,
0.9772841282206517
],
[
0.4416741023572743,
3.3494892501087823,
0.9772841284362791
],
[
1.8151699837783297,
2.232992833405855,
4.016393098328466
],
[
0,
0,
0
]
] | [
[
4.562161746620442,
0,
-2.0618248418871623
],
[
-0.9318217790637816,
4.465985666811711,
-2.0618248414559077
],
[
0,
0,
6.078217940000001
]
] | [
69,
69,
69,
90
] | [
1,
1,
1
] | 0.047425 | 0 | 0.047425 | 139 | 139 | [
"Th",
"Tm"
] |
mp-18936 | mp-18936 | NdFe3(BO3)4 | # generated using pymatgen
data_NdFe3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15805061
_cell_length_b 6.15805061
_cell_length_c 6.15805056
_cell_angle_alpha 103.75290635
_cell_angle_beta 103.75290635
_cell_angle_gamma 103.75291528
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NdFe3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68884769
_cell_length_b 9.68884769
_cell_length_c 7.72482890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.294250964150915,
1.7705305710281054e-16,
1.9602906021039215
],
[
-0.8380994878068249,
2.553212340205561,
2.733774787976192
],
[
1.6598368601885394,
3.1299384860544244,
-1.4639851699198867
],
[
4.729098509338685,
2.8415754131299... | [
[
5.981499372028389,
0,
-1.463985169919887
],
[
-1.8655110354957594,
5.683150826259985,
-1.463985169919887
],
[
0,
0,
6.15805056
]
] | [
60,
26,
26,
26,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.572516 | 2.361 | 0.009483 | 155 | 155 | [
"B",
"Fe",
"Nd",
"O"
] |
mp-20219 | mp-20219 | CsUCuTe3 | # generated using pymatgen
data_CsUCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95449679
_cell_length_b 8.95449679
_cell_length_c 11.29624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.73504933
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsUCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37274400
_cell_length_b 17.36695601
_cell_length_c 11.29624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.1863720005152403,
4.2287495859744855,
2.8240607500000015
],
[
-1.4518760367089636e-15,
4.454728417537892,
8.472182250000001
],
[
0,
0,
5.6481215
],
[
0,
0,
0
],
[
-2.0822645351637127e-15,
8.107780778835513,
2.824060750000001
],
[
... | [
[
4.372744001030482,
0,
1.2386975613647527e-15
],
[
-2.186372000515243,
8.683478003512377,
5.483047915924375e-16
],
[
0,
0,
11.296243
]
] | [
55,
55,
92,
92,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.94329 | 0 | 0 | 63 | 63 | [
"Cs",
"Cu",
"Te",
"U"
] |
mp-867109 | mp-867109 | ScZn2Ag | # generated using pymatgen
data_ScZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58449712
_cell_length_b 4.58449712
_cell_length_c 4.58449712
_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_ScZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48345800
_cell_length_b 6.48345800
_cell_length_c 6.48345800
_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
],
[
3.9702909694965958,
2.807419667814756,
6.876745679999999
],
[
1.3234303231655316,
0.9358065559382507,
2.292248559999999
],
[
2.6468606463310635,
1.8716131118765034,
4.584497119999999
]
] | [
[
3.970290969496596,
0,
2.2922485599999995
],
[
1.3234303231655313,
3.7432262237530076,
2.2922485599999995
],
[
0,
0,
4.58449712
]
] | [
21,
30,
30,
47
] | [
1,
1,
1
] | -0.284463 | 0 | 0.003517 | 225 | 225 | [
"Sc",
"Zn",
"Ag"
] |
mp-1220453 | mp-1220453 | Nb6SnS8 | # generated using pymatgen
data_Nb6SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64853439
_cell_length_b 9.64853439
_cell_length_c 3.41085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000265
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb6SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64853439
_cell_length_b 9.64853439
_cell_length_c 3.41085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8561886581880017,
4.285661783060317,
6.089470059243421
],
[
0.8561886581880008,
3.1308045628755936,
2.8923075290234848
],
[
0.8561886581879999,
0.9394093219636019,
5.491024383202587
],
[
2.554663341812002,
4.070213884839196,
-1.265202477773927
],
[... | [
[
3.410852,
0,
2.0885444920826741e-16
],
[
3.1991044034245397e-15,
8.355875667899515,
-4.824266808530505
],
[
0,
0,
9.64853439
]
] | [
41,
41,
41,
41,
41,
41,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.242349 | 0 | 0.052559 | 147 | 147 | [
"Nb",
"S",
"Sn"
] |
mp-21892 | mp-21892 | Al2PbO4 | # generated using pymatgen
data_Al2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32817178
_cell_length_b 5.32817178
_cell_length_c 8.56974900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.09948949
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15820400
_cell_length_b 9.32473000
_cell_length_c 8.56974900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7451961686297337,
1.6031262310004293,
3.819348594822001
],
[
0.16609416878969796,
3.059238768826321,
4.750400405178
],
[
2.7451961686297337,
1.6031262310004293,
0.46552590517800096
],
[
0.16609416878969796,
3.059238768826321,
8.104223094822
],
[
... | [
[
5.158203999680071,
0,
1.4612002701095413e-15
],
[
-2.5791019998400357,
4.6623649998267505,
3.2625642578421274e-16
],
[
0,
0,
8.569749
]
] | [
13,
13,
13,
13,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.893784 | 4.0403 | 0 | 40 | 40 | [
"Al",
"O",
"Pb"
] |
mp-865995 | mp-865995 | YbSnAu2 | # generated using pymatgen
data_YbSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97263510
_cell_length_b 4.97263510
_cell_length_c 4.97263510
_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_YbSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03236800
_cell_length_b 7.03236800
_cell_length_c 7.03236800
_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
],
[
2.870952213566781,
2.0300697786756006,
4.9726351
],
[
1.4354761067833903,
1.0150348893377994,
2.486317549999999
],
[
4.306428320350172,
3.045104668013401,
7.458952649999999
]
] | [
[
4.3064283203501725,
0,
2.4863175499999994
],
[
1.4354761067833897,
4.060139557351201,
2.48631755
],
[
0,
0,
4.972635099999999
]
] | [
70,
50,
79,
79
] | [
1,
1,
1
] | -0.688305 | 0 | 0 | 225 | 225 | [
"Yb",
"Sn",
"Au"
] |
mp-1113342 | mp-1113342 | Rb2CuBiCl6 | # generated using pymatgen
data_Rb2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42982268
_cell_length_b 7.42982268
_cell_length_c 7.42982268
_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_Rb2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50735600
_cell_length_b 10.50735600
_cell_length_c 10.50735600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.144805062164591,
1.5166062037798196,
3.7149113399999996
],
[
6.43441518649378,
4.549818611339456,
11.14473402
],
[
4.289610124329187,
3.033212407559638,
7.429822679999999
],
[
0,
0,
0
],
[
3.261789511269043,
4.486770258235921,
5.6495851... | [
[
6.434415186493781,
0,
3.714911339999999
],
[
2.1448050621645933,
6.066424815119273,
3.7149113400000005
],
[
0,
0,
7.429822679999999
]
] | [
37,
37,
29,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.636966 | 1.142 | 0 | 225 | 225 | [
"Bi",
"Cl",
"Cu",
"Rb"
] |
mp-1226432 | mp-1226432 | Cs(V3S4)2 | # generated using pymatgen
data_Cs(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25949306
_cell_length_b 9.35314081
_cell_length_c 9.35772902
_cell_angle_alpha 119.89995367
_cell_angle_beta 90.01133578
_cell_angle_gamma 90.00714124
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs(V3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35543492
_cell_length_b 9.35543492
_cell_length_c 3.25949306
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6297464981031629,
0,
9.358051459945077
],
[
2.4380440231037905,
5.069975061509551,
-1.8512593087491982
],
[
2.438922355859347,
7.18949381360473,
0.6565970216996294
],
[
2.438358287483472,
3.9614853381830675,
1.2317919792652603
],
[
0.8235371755... | [
[
3.2594929962063257,
0,
0.0006448798901528898
],
[
0.00208820243738995,
8.108210861712825,
-4.662419465588677
],
[
0,
0,
9.35772902
]
] | [
55,
23,
23,
23,
23,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.272308 | 0 | 0.022196 | 147 | 147 | [
"Cs",
"S",
"V"
] |
mp-20940 | mp-20940 | TiCdO3 | # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40074700
_cell_length_b 5.52300900
_cell_length_c 7.69216300
_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_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40074700
_cell_length_b 5.52300900
_cell_length_c 7.69216300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.086048558537,
3.691645491708,
1.9288021800870003
],
[
1.314698441463,
0.930140991708,
5.763360819913
],
[
1.314698441463,
0.930140991708,
1.928802180087
],
[
4.086048558537,
3.691645491708,
5.763360819913
],
[
1.4096111692409996,
3.83625443... | [
[
5.400747,
0,
3.3070037632773353e-16
],
[
-3.381867646756012e-16,
5.523009,
3.381867646756012e-16
],
[
0,
0,
7.692163
]
] | [
22,
22,
22,
22,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.639317 | 2.4636 | 0.039568 | 26 | 26 | [
"Ti",
"Cd",
"O"
] |
mp-23506 | mp-23506 | VBiO4 | # generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92556626
_cell_length_b 6.92556626
_cell_length_c 5.17744778
_cell_angle_alpha 68.04993963
_cell_angle_beta 68.04993963
_cell_angle_gamma 116.02028971
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33790200
_cell_length_b 11.74772600
_cell_length_c 5.17744778
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.87700442
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3039091002353884,
4.149684068860005,
2.2538779375245026
],
[
1.7116040910515642,
0.6051691942030917,
0.7842945853894122
],
[
0.297726585762897,
1.7741213398075768,
4.201480591670449
],
[
3.7177866055240556,
2.980731923255521,
-1.1633080687565334
],
... | [
[
4.802134660574832,
0,
-1.9353212178686952
],
[
-0.7866214692878806,
4.754853263063098,
-1.9520725192173911
],
[
0,
0,
6.925566260000001
]
] | [
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.134685 | 2.3331 | 0.016361 | 15 | 15 | [
"Bi",
"O",
"V"
] |
mp-1104798 | mp-1104798 | Th(Al2Cu)4 | # generated using pymatgen
data_Th(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83260818
_cell_length_b 6.83260818
_cell_length_c 6.83260818
_cell_angle_alpha 98.06523451
_cell_angle_beta 98.06523451
_cell_angle_gamma 136.00488517
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95931600
_cell_length_b 8.95931600
_cell_length_c 5.11854000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
5.573726494519583,
2.210063788492501,
6.700673935668859
],
[
6.291046968178906,
4.125129310337961,
4.925025521213635
],
[
3.2007718012560398,
4.125129310337961,
5.742055679999944
],
[
3.9180922757866172,
2.210063788492501,
3.... | [
[
4.745909385655832,
0,
1.9172365109858647
],
[
2.3729546913868256,
6.335193098830462,
0.9586182549107647
],
[
0,
0,
6.83260818
]
] | [
90,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.281995 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Th"
] |
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