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-29798 | mp-29798 | TlBrO3 | # generated using pymatgen
data_TlBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63004024
_cell_length_b 4.63004024
_cell_length_c 4.63004077
_cell_angle_alpha 84.61646081
_cell_angle_beta 84.61646081
_cell_angle_gamma 84.61646376
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23313409
_cell_length_b 6.23313409
_cell_length_c 8.73954149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.982727987186593,
4.572186705982624,
5.474367369255101
],
[
2.4934135432495697,
2.2879740343601846,
2.7394354607206504
],
[
0.8353728407236403,
2.5888509049803545,
2.9125307784533607
],
[
2.6509636771519904,
0.610236326071373,
2.9125307784533607
],
... | [
[
4.609616949131774,
0,
0.43440097409689077
],
[
0.3953883164921111,
4.5926284954157195,
0.43440097409689077
],
[
0,
0,
4.63004077
]
] | [
81,
35,
8,
8,
8
] | [
1,
1,
1
] | -0.644047 | 3.659 | 0.007288 | 160 | 160 | [
"Br",
"O",
"Tl"
] |
mp-867792 | mp-867792 | ReIr3 | # generated using pymatgen
data_ReIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53935462
_cell_length_b 5.53935462
_cell_length_c 4.39832500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000740
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ReIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53935462
_cell_length_b 5.53935462
_cell_length_c 4.39832500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0995812500000013,
3.198147642516496,
4.1305474223319956e-7
],
[
3.2987437500000003,
1.599073821258248,
2.7696775165273717
],
[
3.298743750000001,
3.9940418629807932,
-1.3785288142398615
],
[
3.2987437500000003,
1.6063592015879007,
2.0746831057902386e-7... | [
[
4.398325,
0,
2.693197316429891e-16
],
[
1.8366491938028504e-15,
4.7972214637747435,
-2.7696766904178864
],
[
0,
0,
5.53935462
]
] | [
75,
75,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.152275 | 0 | 0 | 194 | 194 | [
"Re",
"Ir"
] |
mp-1219822 | mp-1219822 | Ni7Sn8 | # generated using pymatgen
data_Ni7Sn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08843300
_cell_length_b 5.25806693
_cell_length_c 12.46215900
_cell_angle_alpha 79.13053099
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni7Sn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25806693
_cell_length_b 4.08843300
_cell_length_c 12.46215900
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.86946901
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0442165,
3.2414460575174613,
3.004237278698415
],
[
-4.002332973784409e-17,
0.6536305776605945,
9.665711001291712
],
[
-2.761641686848584e-16,
4.510103139568644,
1.804922942086147
],
[
2.0442165,
1.9222876597117768,
8.466396664679447
],
[
0,
... | [
[
4.088433,
0,
2.5034431934892056e-16
],
[
-3.161874984227025e-16,
5.163733717229238,
-0.9915250566221395
],
[
0,
0,
12.462159
]
] | [
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.227433 | 0 | 0.004871 | 10 | 10 | [
"Ni",
"Sn"
] |
mp-1208973 | mp-1208973 | Sc2Ga8Ni | # generated using pymatgen
data_Sc2Ga8Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19053500
_cell_length_b 4.19053500
_cell_length_c 10.59538100
_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_Sc2Ga8Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19053500
_cell_length_b 4.19053500
_cell_length_c 10.59538100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.305027790711
],
[
0,
0,
7.290353209289
],
[
-1.2829813186162383e-16,
2.0952675,
1.3282581529220001
],
[
-1.2829813186162383e-16,
2.0952675,
9.267122847078
],
[
2.0952675,
0,
1.3282581529220001
],
[
2.0952675,
0,
9.... | [
[
4.190535,
0,
2.5659626372324766e-16
],
[
-2.5659626372324766e-16,
4.190535,
2.5659626372324766e-16
],
[
0,
0,
10.595381
]
] | [
21,
21,
31,
31,
31,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.466084 | 0 | 0.002655 | 123 | 123 | [
"Ga",
"Ni",
"Sc"
] |
mp-1040450 | mp-1040450 | Li5P(S2Cl)2 | # generated using pymatgen
data_Li5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05015523
_cell_length_b 6.05015523
_cell_length_c 7.21209000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.28661440
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02392600
_cell_length_b 10.49427600
_cell_length_c 7.21209000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.6614270748711331,
2.01985429029885,
5.4432960791400005
],
[
2.350535925452794,
3.2272837097709037,
1.768793920860002
],
[
-0.6614270748711331,
2.01985429029885,
1.7687939208600008
],
[
2.350535925452794,
3.2272837097709037,
5.443296079140001
],
[
... | [
[
6.023926000647858,
0,
1.7064393536611734e-15
],
[
-3.0119630003239286,
5.247138000069755,
3.704651618382059e-16
],
[
0,
0,
7.21209
]
] | [
3,
3,
3,
3,
3,
15,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | -1.485602 | 2.7793 | 0.018932 | 38 | 38 | [
"Cl",
"Li",
"P",
"S"
] |
mp-1208362 | mp-1208362 | TbNiSn4 | # generated using pymatgen
data_TbNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36594541
_cell_length_b 14.36594541
_cell_length_c 4.52590100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.26277905
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TbNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42957000
_cell_length_b 28.38838600
_cell_length_c 4.52590100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.530293543469661,
2.2629505,
8.259125601988565
],
[
0.8463186248183603,
2.2629505,
5.4239169489755055
],
[
2.41314578106547,
4.6761205851543205e-32,
1.099509229000642
],
[
1.9634663872225493,
4.6761205851543205e-32,
12.583533321963428
],
[
2.664... | [
[
4.37661216828802,
0,
-0.68290285903593
],
[
1.732772290304218e-15,
4.525901,
2.7713150864539024e-16
],
[
0,
0,
14.36594541
]
] | [
65,
65,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.357508 | 0 | 0.03624 | 65 | 65 | [
"Ni",
"Sn",
"Tb"
] |
mp-864965 | mp-864965 | Mg2RhAu | # generated using pymatgen
data_Mg2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52653275
_cell_length_b 4.52653275
_cell_length_c 4.52653275
_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_Mg2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40148401
_cell_length_b 6.40148401
_cell_length_c 6.40148401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.920092352562235,
2.7719238853742825,
6.789799125
],
[
1.3066974508540778,
0.9239746284580935,
2.2632663749999997
],
[
0,
0,
0
],
[
2.613394901708157,
1.8479492569161877,
4.526532749999999
]
] | [
[
3.9200923525622353,
0,
2.2632663750000006
],
[
1.3066974508540776,
3.695898513832377,
2.263266375
],
[
0,
0,
4.526532749999999
]
] | [
12,
12,
45,
79
] | [
1,
1,
1
] | -0.551982 | 0 | 0 | 225 | 225 | [
"Mg",
"Rh",
"Au"
] |
mp-756087 | mp-756087 | MnV3O8 | # generated using pymatgen
data_MnV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30997718
_cell_length_b 6.30997718
_cell_length_c 6.63740217
_cell_angle_alpha 74.10229866
_cell_angle_beta 74.10229866
_cell_angle_gamma 35.12703536
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.03165000
_cell_length_b 3.80823400
_cell_length_c 6.63740217
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.69723920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9041170008347807,
2.3949907510774486,
1.323657279911886
],
[
-1.1711871544159216e-15,
4.637041831971332,
0.575673487715687
],
[
1.904117000834781,
1.1713696704444472,
4.4247358082197845
],
[
-6.952884643288529e-16,
3.4590917567589807,
3.756560178225745... | [
[
3.8082340016695624,
0,
2.331870790274373e-16
],
[
-1.9041170008347825,
5.762175803766358,
-1.7284329508957603
],
[
0,
0,
6.63740217
]
] | [
25,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.312741 | 0 | 0.056595 | 8 | 8 | [
"Mn",
"O",
"V"
] |
mp-769002 | mp-769002 | Li2BiO3 | # generated using pymatgen
data_Li2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53121565
_cell_length_b 5.53121565
_cell_length_c 5.66549313
_cell_angle_alpha 79.53381752
_cell_angle_beta 79.53381752
_cell_angle_gamma 119.29266676
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59024600
_cell_length_b 9.54602200
_cell_length_c 5.66549313
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.06789091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7927907709989878,
3.4112685204517086,
1.7937945983624335
],
[
1.8613614306633315,
1.88863975259115,
1.8288843909842263
],
[
0.584185044993924,
2.586571925122913,
4.661630955984226
],
[
3.2991243813009277,
1.1751801742336059,
4.626541163362433
],
[... | [
[
5.439188924742555,
0,
-1.0047738092540297
],
[
-2.9376607500641723,
4.5776550193930605,
-1.0047738092540297
],
[
0,
0,
5.66549313
]
] | [
3,
3,
3,
3,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.838528 | 0 | 0.031968 | 9 | 9 | [
"Bi",
"Li",
"O"
] |
mp-980068 | mp-980068 | YbSmPd2 | # generated using pymatgen
data_YbSmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99680118
_cell_length_b 4.99680118
_cell_length_c 4.99680118
_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_YbSmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06654400
_cell_length_b 7.06654400
_cell_length_c 7.06654400
_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
],
[
2.88490450636004,
2.039935539522814,
4.99680118
],
[
4.327356759540059,
3.05990330928422,
7.49520177
],
[
1.44245225318002,
1.019967769761407,
2.498400590000001
]
] | [
[
4.327356759540059,
0,
2.4984005900000006
],
[
1.4424522531800197,
4.079871079045626,
2.49840059
],
[
0,
0,
4.996801179999999
]
] | [
70,
62,
46,
46
] | [
1,
1,
1
] | -0.852445 | 0 | 0.005013 | 225 | 225 | [
"Yb",
"Sm",
"Pd"
] |
mp-1183181 | mp-1183181 | AcPrMg2 | # generated using pymatgen
data_AcPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66986926
_cell_length_b 5.66986926
_cell_length_c 5.66986926
_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_AcPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01840600
_cell_length_b 8.01840600
_cell_length_c 8.01840600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.273500543530984,
2.314714432548608,
5.6698692600000005
],
[
0,
0,
0
],
[
4.910250815296476,
3.472071648822912,
8.50480389
],
[
1.6367502717654925,
1.157357216274305,
2.8349346300000007
]
] | [
[
4.910250815296476,
0,
2.8349346300000002
],
[
1.6367502717654923,
4.629428865097216,
2.8349346300000002
],
[
0,
0,
5.66986926
]
] | [
89,
59,
12,
12
] | [
1,
1,
1
] | -0.075992 | 0 | 0.017866 | 225 | 225 | [
"Ac",
"Mg",
"Pr"
] |
mp-1232340 | mp-1232340 | Ba2CaCu2MoO8 | # generated using pymatgen
data_Ba2CaCu2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93048200
_cell_length_b 3.93048200
_cell_length_c 12.42583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2CaCu2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93048200
_cell_length_b 3.93048200
_cell_length_c 12.42583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9652409999999998,
1.965241,
9.775182302834
],
[
1.9652409999999998,
1.965241,
2.6506546971660003
],
[
1.9652409999999998,
1.965241,
6.2129185
],
[
0,
0,
4.707354385732
],
[
0,
0,
7.718482614268001
],
[
0,
0,
0
],
[
... | [
[
3.930482,
0,
2.4067261002031435e-16
],
[
-2.4067261002031435e-16,
3.930482,
2.4067261002031435e-16
],
[
0,
0,
12.425837
]
] | [
56,
56,
20,
29,
29,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.276013 | 0 | 0.066309 | 123 | 123 | [
"Ba",
"Ca",
"Cu",
"Mo",
"O"
] |
mp-27980 | mp-27980 | U(OF)2 | # generated using pymatgen
data_U(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14428446
_cell_length_b 6.14428446
_cell_length_c 6.14428470
_cell_angle_alpha 40.42473957
_cell_angle_beta 40.42473957
_cell_angle_gamma 40.42473503
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24571027
_cell_length_b 4.24571027
_cell_length_c 16.90242359
_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
],
[
0.6003701442688286,
0.3780088698020375,
4.513613008638214
],
[
5.105973719669624,
3.2148556576906917,
4.564464938772364
],
[
1.9367787581716225,
1.2194469635472525,
7.028064154144328
],
[
3.7695651057668305,
2.373417563945477,
... | [
[
3.9842530428090956,
0,
1.4668966237052876
],
[
1.7220908211293575,
3.5928645274927296,
1.4668966237052876
],
[
0,
0,
6.1442847
]
] | [
92,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.675915 | 2.1165 | 0 | 166 | 166 | [
"F",
"O",
"U"
] |
mp-1184590 | mp-1184590 | Ho2MgTl | # generated using pymatgen
data_Ho2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32166866
_cell_length_b 5.32166866
_cell_length_c 5.32166866
_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_Ho2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52597599
_cell_length_b 7.52597599
_cell_length_c 7.52597599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6087002500834915,
3.258843199290175,
7.982502990000001
],
[
1.536233416694499,
1.086281066430058,
2.660834330000002
],
[
3.0724668333889946,
2.172562132860117,
5.32166866
],
[
0,
0,
0
]
] | [
[
4.608700250083492,
0,
2.6608343300000006
],
[
1.5362334166944966,
4.345124265720234,
2.6608343300000006
],
[
0,
0,
5.32166866
]
] | [
67,
67,
12,
81
] | [
1,
1,
1
] | -0.219655 | 0 | 0.014628 | 225 | 225 | [
"Ho",
"Mg",
"Tl"
] |
mp-1290650 | mp-1290650 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67800200
_cell_length_b 7.71667500
_cell_length_c 5.62253490
_cell_angle_alpha 93.90033773
_cell_angle_beta 90.00184171
_cell_angle_gamma 89.99872353
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62253490
_cell_length_b 4.67800200
_cell_length_c 7.71667500
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.90033773
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3220673469261577,
4.700496541875355,
5.473758271629481
],
[
4.661151370112001,
1.8437233231901484,
5.261162482209141
],
[
2.1080825428898673,
2.838015009152631,
0.24058746030131503
],
[
4.447309499794576,
3.706255341524652,
2.777694417006157
],
[
... | [
[
4.678001998839069,
0,
-0.00010421935547635801
],
[
-0.00017220973486901,
5.6095124200285635,
0.38245141077933137
],
[
0,
0,
7.716675000000001
]
] | [
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23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.709119 | 1.0319 | 0.019661 | 4 | 4 | [
"F",
"O",
"V"
] |
mp-1189753 | mp-1189753 | Sr5Ni2BiO10 | # generated using pymatgen
data_Sr5Ni2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81936711
_cell_length_b 9.81936711
_cell_length_c 9.81936711
_cell_angle_alpha 148.41507142
_cell_angle_beta 148.41507142
_cell_angle_gamma 45.27300862
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr5Ni2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34475400
_cell_length_b 5.34475400
_cell_length_c 18.12586801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.4478302107324335,
4.354806857732634,
5.119093235822255
],
[
4.225036196369578,
1.7915424161531497,
5.119093236465695
],
[
3.283777478708994,
0.7717220254263353,
1.7910848171880542
],
[
0.50657149307185,
3.33498646700582,
1.... | [
[
5.143009830357857,
0,
-1.4545945278514048
],
[
-0.41140214091643046,
5.12652888315897,
-1.4545945291382858
],
[
0,
0,
9.81936711
]
] | [
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38,
38,
28,
28,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.259298 | 0 | 0.058742 | 139 | 139 | [
"Bi",
"Ni",
"O",
"Sr"
] |
mp-1208877 | mp-1208877 | Sr2EuTa(CuO4)2 | # generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94372200
_cell_length_b 3.94372200
_cell_length_c 11.78166100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94372200
_cell_length_b 3.94372200
_cell_length_c 11.78166100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.9718609999999999,
1.971861,
2.359065545352
],
[
1.9718609999999999,
1.971861,
9.422595454648
],
[
1.9718609999999999,
1.971861,
5.8908305
],
[
0,
0,
0
],
[
0,
0,
4.190866415971
],
[
0,
0,
7.590794584029
],
[
0,
... | [
[
3.943722,
0,
2.4148332620134994e-16
],
[
-2.4148332620134994e-16,
3.943722,
2.4148332620134994e-16
],
[
0,
0,
11.781661
]
] | [
38,
38,
63,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.654352 | 0 | 0.029111 | 123 | 123 | [
"Cu",
"Eu",
"O",
"Sr",
"Ta"
] |
mp-1246931 | mp-1246931 | Lu3Mg2VS8 | # generated using pymatgen
data_Lu3Mg2VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69517278
_cell_length_b 7.59919327
_cell_length_c 7.70927793
_cell_angle_alpha 59.66925525
_cell_angle_beta 59.92335695
_cell_angle_gamma 59.56077911
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu3Mg2VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70129428
_cell_length_b 7.70129428
_cell_length_c 18.50884315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.400305524766717,
3.1368248527900318,
7.5129158021034845
],
[
5.486507732284358,
6.273423859610965,
13.16987489749423
],
[
6.628452291220786,
0.000012546998283562124,
7.519628011838627
],
[
2.182711151867227,
3.9186094953188815,
3.722265434081932
],
... | [
[
6.628500974847561,
0,
3.7114121010396968
],
[
2.1721905121330742,
6.273499141600664,
3.6976391460157485
],
[
0,
0,
7.616537345933661
]
] | [
71,
71,
71,
12,
12,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.925181 | 0 | 0.058591 | 166 | 166 | [
"Lu",
"Mg",
"S",
"V"
] |
mp-1174304 | mp-1174304 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18838487
_cell_length_b 12.18838487
_cell_length_c 5.16084920
_cell_angle_alpha 87.76391943
_cell_angle_beta 87.76391943
_cell_angle_gamma 13.54452550
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.20668599
_cell_length_b 2.87458800
_cell_length_c 5.16084920
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.25180004
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.40340105885585,
2.5918501622974492,
11.817933132620192
],
[
2.5618724748976804,
1.5502616138416114,
9.384947579473936
],
[
0.8634863451068523,
0.48218741185960395,
7.27135256383724
],
[
1.9800864517270655,
4.675341827913388,
4.485771911950392
],
[
... | [
[
2.8545311701496803,
0,
-0.3389807694602261
],
[
-0.023912005648343525,
5.156864004316436,
-0.20136117329806688
],
[
0,
0,
12.18838487
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.025331 | 1.0181 | 0.065209 | 8 | 8 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-755889 | mp-755889 | LiV2F7 | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87190988
_cell_length_b 7.87190988
_cell_length_c 5.22515787
_cell_angle_alpha 75.58155863
_cell_angle_beta 75.58155863
_cell_angle_gamma 55.41289544
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93865401
_cell_length_b 7.31995800
_cell_length_c 5.22515787
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.33478108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3755995009770494,
3.081032567005839,
5.263131993842545
],
[
0.8099815236369469,
3.3402869199731278,
5.776261397113159
],
[
1.2952403462407365,
0.08772164551161965,
4.852547175652549
],
[
3.2675293037458766,
4.182699823469898,
2.031637751083999
],
[... | [
[
5.060581422547845,
0,
-1.3010728004944894
],
[
-0.8750003979338488,
6.421319486978967,
-3.4033535685498033
],
[
0,
0,
7.87190988
]
] | [
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.15106 | 2.1214 | 0.070236 | 15 | 15 | [
"F",
"Li",
"V"
] |
mp-10734 | mp-10734 | Ti4O5 | # generated using pymatgen
data_Ti4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13966156
_cell_length_b 5.13966156
_cell_length_c 5.13966156
_cell_angle_alpha 99.55369802
_cell_angle_beta 99.55369802
_cell_angle_gamma 131.91722003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63804000
_cell_length_b 6.63804000
_cell_length_c 4.18776000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.660174719599239,
0.8260858759011669,
4.316070049768853
],
[
1.5756924473766378,
1.8358965925905577,
1.6074625559785227
],
[
4.1610240513445405,
2.857906503526758,
6.0913169925716035
],
[
3.0765417791219387,
3.8677172202161487,
3.382709498781272
],
... | [
[
3.8244776652079837,
0,
1.706078658763024
],
[
1.9122388335131937,
4.693803096117316,
0.8530393297871025
],
[
0,
0,
5.1396615599999995
]
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.09106 | 0 | 0.036609 | 87 | 87 | [
"Ti",
"O"
] |
mp-625 | mp-625 | Mg3Ru2 | # generated using pymatgen
data_Mg3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96458000
_cell_length_b 6.96458000
_cell_length_c 6.96458000
_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_Mg3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96458000
_cell_length_b 6.96458000
_cell_length_c 6.96458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3528625,
2.0507693330600003,
3.7919143330600003
],
[
4.91381066694,
0.30962433306000003,
6.0940075
],
[
3.7919143330599994,
4.3528625,
2.0507693330600008
],
[
6.65495566694,
2.6117175,
5.53305933306
],
[
2.05076933306,
3.79191433306,
4.... | [
[
6.96458,
0,
4.264575302202836e-16
],
[
-4.264575302202836e-16,
6.96458,
4.264575302202836e-16
],
[
0,
0,
6.96458
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.143288 | 0 | 0 | 213 | 213 | [
"Mg",
"Ru"
] |
mp-1667426 | mp-1667426 | Li3V4FeO12 | # generated using pymatgen
data_Li3V4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63730283
_cell_length_b 6.91022073
_cell_length_c 6.90586930
_cell_angle_alpha 103.67580401
_cell_angle_beta 72.63782523
_cell_angle_gamma 107.39681713
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3V4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86311952
_cell_length_b 8.53680251
_cell_length_c 5.63730283
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.32725014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.18540330967385,
0.5952191587660903,
7.6915820023516
],
[
1.8151690584591476,
1.8559457377576662,
5.824661944822913
],
[
5.23627664828025,
4.741550110764213,
4.327811769474379
],
[
4.968454907279171,
4.056060686170482,
7.91654372137811
],
[
4.42... | [
[
5.379435344050085,
0,
1.6854846710399791
],
[
1.6480010916521972,
6.504558713621653,
1.6327397623762023
],
[
0,
0,
6.91022073
]
] | [
3,
3,
3,
23,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.332507 | 1.8668 | 0.039994 | 5 | 5 | [
"Fe",
"Li",
"O",
"V"
] |
mp-12737 | mp-12737 | YB2Rh2C | # generated using pymatgen
data_YB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83227508
_cell_length_b 5.83227508
_cell_length_c 5.83227508
_cell_angle_alpha 141.90624913
_cell_angle_beta 141.90624913
_cell_angle_gamma 54.97004425
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_YB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80662800
_cell_length_b 3.80662800
_cell_length_c 10.34799000
_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
],
[
1.1262789938673392,
1.2695738809375765,
3.262279007723078
],
[
2.0430614172213084,
2.3029972383210393,
0.08547390509302005
],
[
0.5778941300287476,
2.679428339443962,
1.6738764562033586
],
[
2.5914462810598993,
0.893142779814654,... | [
[
3.598222356575475,
0,
-1.2422610831825693
],
[
-0.4288819454868283,
3.572571119258616,
-1.2422610840013317
],
[
0,
0,
5.83227508
]
] | [
39,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | -0.586308 | 0 | 0.006916 | 139 | 139 | [
"Y",
"B",
"Rh",
"C"
] |
mp-558340 | mp-558340 | Nd5As2ClO10 | # generated using pymatgen
data_Nd5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89356461
_cell_length_b 6.89356461
_cell_length_c 9.11672837
_cell_angle_alpha 66.28627088
_cell_angle_beta 66.28627088
_cell_angle_gamma 49.22626330
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53444000
_cell_length_b 5.74219000
_cell_length_c 9.11672837
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.25453488
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.3581909392845533,
1.769253764889757,
7.984150261867597
],
[
5.449158207986985,
3.837471962800516,
10.76030075869569
],
[
0,
0,
0
],
[
2.1787798827733664,
2.208069856672282,
2.5169107992384254
],
[
4.269749340767791,
4.276294100130906,
5... | [
[
5.438648286859032,
0,
1.8422407043439555
],
[
2.1892919931933124,
6.045547865020663,
2.4858770308541405
],
[
0,
0,
8.949087359525691
]
] | [
60,
60,
60,
60,
60,
33,
33,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.229287 | 3.2983 | 0 | 12 | 12 | [
"As",
"Cl",
"Nd",
"O"
] |
mp-1215433 | mp-1215433 | YbLuAl4 | # generated using pymatgen
data_YbLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55572101
_cell_length_b 5.55572101
_cell_length_c 5.55572101
_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_YbLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85697600
_cell_length_b 7.85697600
_cell_length_c 7.85697600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.811395530998939,
3.402170406939999,
8.333581514999999
],
[
3.207593813068938,
3.968277953973187,
5.55572101
],
[
2.406129187298749,
1.701393666920228,
4.167543557696854
],
[
2.4061291872987494,
1.7013936669202285,
6.9438984... | [
[
4.81139553099894,
0,
2.7778605049999996
],
[
1.6037985103329786,
4.536227209253332,
2.777860505
],
[
0,
0,
5.555721009999999
]
] | [
70,
71,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.391916 | 0 | 0.021012 | 216 | 216 | [
"Al",
"Lu",
"Yb"
] |
mp-975665 | mp-975665 | Nd(Ge3Pt)4 | # generated using pymatgen
data_Nd(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55665015
_cell_length_b 7.55665015
_cell_length_c 7.55665015
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nd(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72566800
_cell_length_b 8.72566800
_cell_length_c 8.72566800
_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
],
[
4.7890171741722884,
2.1840738500779704,
-1.4953703856339002
],
[
3.7487329440782764,
3.985898990514034,
-0.024178762184247988
],
[
5.139765917106247,
0.9305253844792679,
2.4946995831642687
],
[
1.764020774310104,
4.91643671495132... | [
[
7.124478086874418,
0,
-2.5188833844501284
],
[
-3.56223904343721,
6.169979010571016,
-2.5188833827749364
],
[
0,
0,
7.55665015
]
] | [
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.38306 | 0 | 0.012338 | 204 | 204 | [
"Ge",
"Nd",
"Pt"
] |
mp-541771 | mp-541771 | Bi4RuI2 | # generated using pymatgen
data_Bi4RuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46095549
_cell_length_b 9.46095549
_cell_length_c 9.46095549
_cell_angle_alpha 97.60273115
_cell_angle_beta 97.60273115
_cell_angle_gamma 137.34041105
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi4RuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46332400
_cell_length_b 12.46332400
_cell_length_c 6.88257400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.703879129244187,
0.9169911531961832,
4.314656725631757
],
[
6.744672055569092,
1.9444079548680941,
11.1102220926848
],
[
2.872027245072436,
6.868492960992227,
2.1058899111866825
],
[
3.9128201713973403,
7.895909762664139,
8.901455278239728
],
[
... | [
[
6.41113286857014,
0,
2.503437676490592
],
[
3.2055664320713873,
8.812900915860322,
1.2517188373808912
],
[
0,
0,
9.460955490000002
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
44,
44,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.322098 | 0.479 | 0 | 87 | 87 | [
"Bi",
"I",
"Ru"
] |
mp-9267 | mp-9267 | Er2MnC4 | # generated using pymatgen
data_Er2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54403630
_cell_length_b 6.54403630
_cell_length_c 6.54403630
_cell_angle_alpha 134.99748436
_cell_angle_beta 109.57190384
_cell_angle_gamma 87.58912412
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00885400
_cell_length_b 7.54701000
_cell_length_c 9.44730999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.397752964671753,
4.716375223452039,
6.60159613845071
],
[
1.0324908495426381,
1.1801478093551243,
4.051531111456154
],
[
3.9040392271995596,
3.0045910009359886,
3.6634733542148945
],
[
2.526204587014832,
2.8919320318711756,
6.989653895691971
],
[
... | [
[
4.627535608191604,
0,
1.9169070289782006
],
[
1.8027082060227875,
5.896523032807164,
2.1921839209405785
],
[
0,
0,
6.544036299988085
]
] | [
68,
68,
68,
68,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.279935 | 0 | 0.016974 | 72 | 72 | [
"C",
"Er",
"Mn"
] |
mp-973662 | mp-973662 | Lu2ZnCu | # generated using pymatgen
data_Lu2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88154419
_cell_length_b 4.88154419
_cell_length_c 4.88154419
_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_Lu2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90354600
_cell_length_b 6.90354600
_cell_length_c 6.90354600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.227541278236329,
2.989323105586955,
7.3223162849999985
],
[
1.4091804260787768,
0.9964410351956526,
2.440772095
],
[
0,
0,
0
],
[
2.8183608521575523,
1.9928820703913044,
4.881544189999999
]
] | [
[
4.2275412782363295,
0,
2.440772095
],
[
1.4091804260787757,
3.985764140782605,
2.440772095
],
[
0,
0,
4.881544189999999
]
] | [
71,
71,
30,
29
] | [
1,
1,
1
] | -0.323136 | 0 | 0 | 225 | 225 | [
"Cu",
"Lu",
"Zn"
] |
mp-13797 | mp-13797 | K2NaCuF6 | # generated using pymatgen
data_K2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91909470
_cell_length_b 5.91909470
_cell_length_c 5.91909470
_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_K2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37086400
_cell_length_b 8.37086400
_cell_length_c 8.37086400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.126086377605831,
3.624690438553067,
8.87864205
],
[
1.7086954592019452,
1.2082301461843548,
2.9595473500000007
],
[
3.417390918403888,
2.416460292368711,
5.9190947
],
[
0,
0,
0
],
[
4.338497379595879,
1.1138190425615093,
4.3236915100354... | [
[
5.126086377605831,
0,
2.9595473499999994
],
[
1.708695459201942,
4.8329205847374235,
2.95954735
],
[
0,
0,
5.919094699999999
]
] | [
19,
19,
11,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.584633 | 0.7775 | 0 | 225 | 225 | [
"K",
"Na",
"Cu",
"F"
] |
mp-867117 | mp-867117 | Sc2CuPt | # generated using pymatgen
data_Sc2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62870826
_cell_length_b 4.62870826
_cell_length_c 4.62870826
_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_Sc2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54598200
_cell_length_b 6.54598200
_cell_length_c 6.54598200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.008578939866865,
2.8344933513014428,
6.943062389999999
],
[
1.3361929799556216,
0.9448311171004804,
2.31435413
],
[
2.6723859599112436,
1.8896622342009626,
4.62870826
],
[
0,
0,
0
]
] | [
[
4.008578939866866,
0,
2.3143541299999995
],
[
1.336192979955621,
3.7793244684019234,
2.31435413
],
[
0,
0,
4.628708259999999
]
] | [
21,
21,
29,
78
] | [
1,
1,
1
] | -0.799124 | 0 | 0 | 225 | 225 | [
"Sc",
"Cu",
"Pt"
] |
mp-1207086 | mp-1207086 | MgAlB4 | # generated using pymatgen
data_MgAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03908045
_cell_length_b 3.03908045
_cell_length_c 6.74385100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000973
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03908045
_cell_length_b 3.03908045
_cell_length_c 6.74385100
_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,
3.3719255
],
[
0,
0,
0
],
[
1.5195400015228877,
0.8773070009564005,
5.1676309373230005
],
[
-6.839144065324492e-16,
1.754614001912801,
1.5762200626770007
],
[
-6.839144065324492e-16,
1.754614001912801,
5.1676309373230005
],
[
... | [
[
3.0390800030457754,
0,
8.60901298515999e-16
],
[
-1.5195400015228884,
2.6319210028692015,
1.860900072721899e-16
],
[
0,
0,
6.743851
]
] | [
12,
13,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.145913 | 0 | 0 | 191 | 191 | [
"Al",
"B",
"Mg"
] |
mp-31091 | mp-31091 | Lu2Pd2Pb | # generated using pymatgen
data_Lu2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88371800
_cell_length_b 7.88371800
_cell_length_c 3.50799900
_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_Lu2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88371800
_cell_length_b 7.88371800
_cell_length_c 3.50799900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7539994999999995,
5.2611203701200004,
1.3192613701200004
],
[
1.7539994999999997,
1.31926137012,
2.6225976298800004
],
[
1.7539994999999993,
6.56445662988,
5.2611203701200004
],
[
1.7539994999999997,
2.62259762988,
6.56445662988
],
[
3.507999,
... | [
[
3.507999,
0,
2.148029873381058e-16
],
[
-4.827385007040186e-16,
7.883718,
4.827385007040186e-16
],
[
0,
0,
7.883718
]
] | [
71,
71,
71,
71,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | -0.842275 | 0 | 0 | 127 | 127 | [
"Lu",
"Pb",
"Pd"
] |
mp-1079133 | mp-1079133 | LuZnSn2 | # generated using pymatgen
data_LuZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32791500
_cell_length_b 4.32791500
_cell_length_c 9.74529400
_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_LuZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32791500
_cell_length_b 4.32791500
_cell_length_c 9.74529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3250418129329542e-16,
2.1639575,
7.316406159321999
],
[
2.1639575,
0,
2.4288878406779997
],
[
0,
0,
4.872647
],
[
2.1639575,
2.1639575,
4.872647
],
[
0,
0,
0
],
[
2.1639575,
2.1639575,
2.6500836258659084e-16
],
[
... | [
[
4.327915,
0,
2.6500836258659084e-16
],
[
-2.6500836258659084e-16,
4.327915,
2.6500836258659084e-16
],
[
0,
0,
9.745294
]
] | [
71,
71,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.375081 | 0 | 0.014665 | 129 | 129 | [
"Lu",
"Sn",
"Zn"
] |
mp-1189987 | mp-1189987 | Dy4Ga12Fe | # generated using pymatgen
data_Dy4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44574174
_cell_length_b 7.44574174
_cell_length_c 7.44574174
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59760200
_cell_length_b 8.59760200
_cell_length_c 8.59760200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7549781587796605,
3.0397113365061967,
1.2409569563915657
],
[
5.264934476338983,
3.0397113365061963,
3.7228708691746975
],
[
3.509956317559321,
6.0794226730123935,
-1.2409569572168686
],
[
3.509956317559322,
9.263904957276129e-17,
-1.2409569572168682
... | [
[
7.019912635118644,
0,
-2.4819139144337368
],
[
-3.5099563175593227,
6.0794226730123935,
-2.481913912783132
],
[
0,
0,
7.44574174
]
] | [
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
26
] | [
1,
1,
1
] | -0.528719 | 0 | 0 | 229 | 229 | [
"Dy",
"Fe",
"Ga"
] |
mp-8885 | mp-8885 | BaCdS2 | # generated using pymatgen
data_BaCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22594200
_cell_length_b 7.46260800
_cell_length_c 14.26382700
_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_BaCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22594200
_cell_length_b 7.46260800
_cell_length_c 14.26382700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1694565,
1.1544654576000002,
9.134126895989999
],
[
1.0564854999999995,
6.308142542400001,
5.12970010401
],
[
3.1694564999999995,
4.8857694575999995,
12.26161360401
],
[
1.0564854999999997,
2.5768385424,
2.00221339599
],
[
3.1694565,
2.4377... | [
[
4.225942,
0,
2.587643171841182e-16
],
[
-4.569529500245716e-16,
7.462608,
4.569529500245716e-16
],
[
0,
0,
14.263827
]
] | [
56,
56,
56,
56,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.593095 | 1.7378 | 0.020061 | 62 | 62 | [
"Ba",
"Cd",
"S"
] |
mp-1218269 | mp-1218269 | SrLa3(Cu2O5)2 | # generated using pymatgen
data_SrLa3(Cu2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90308400
_cell_length_b 5.48735300
_cell_length_c 10.62791545
_cell_angle_alpha 89.85411763
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_SrLa3(Cu2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48735300
_cell_length_b 3.90308400
_cell_length_c 10.62791545
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14588237
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.951542,
1.0852193104829937,
1.472635703374382
],
[
1.9515419999999999,
4.425283432184439,
9.2132672787935
],
[
1.9515419999999999,
3.785229678223448,
3.7962258108084272
],
[
1.951542,
1.6848149419156129,
6.792435012378322
],
[
-7.08198926355032... | [
[
3.903084,
0,
2.389949663701624e-16
],
[
-3.3600237524672744e-16,
5.487335213396473,
0.01397148625172819
],
[
0,
0,
10.62791545
]
] | [
38,
57,
57,
57,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.414212 | 0 | 0.025609 | 6 | 6 | [
"Cu",
"La",
"O",
"Sr"
] |
mp-1071627 | mp-1071627 | LaSiNi4 | # generated using pymatgen
data_LaSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91997139
_cell_length_b 4.91997192
_cell_length_c 3.96935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.70749781
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23565900
_cell_length_b 8.33140800
_cell_length_c 3.96935000
_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
],
[
1.9846749999999997,
2.2164971999546,
1.3929003722677729
],
[
3.96935,
2.910296287495589,
0.2888707105813025
],
[
-9.323836847175225e-17,
1.522698112413611,
2.4969300339542433
],
[
1.984675,
0,
2.459985695
],
[
1.98467... | [
[
3.96935,
0,
2.430525886097773e-16
],
[
-2.7144262012434716e-16,
4.4329943999092,
-2.134170645464454
],
[
0,
0,
4.91997139
]
] | [
57,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.541733 | 0 | 0 | 65 | 65 | [
"La",
"Ni",
"Si"
] |
mp-10052 | mp-10052 | TiAs | # generated using pymatgen
data_TiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67042673
_cell_length_b 3.67042673
_cell_length_c 6.10615000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001313
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67042673
_cell_length_b 3.67042673
_cell_length_c 6.10615000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
3.053075
],
[
0,
0,
0
],
[
4.562858978959795e-16,
2.119122000793175,
1.5265375000000005
],
[
1.8352130007837637,
1.0595610003965874,
4.579612500000001
]
] | [
[
3.6704260015675265,
0,
1.0397470641409683e-15
],
[
-1.835213000783763,
3.1786830011897615,
2.2474881731996934e-16
],
[
0,
0,
6.10615
]
] | [
22,
22,
33,
33
] | [
1,
1,
1
] | -0.906169 | 0 | 0.013956 | 194 | 194 | [
"Ti",
"As"
] |
mp-1185475 | mp-1185475 | Lu3Mg | # generated using pymatgen
data_Lu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86429401
_cell_length_b 6.86429401
_cell_length_c 5.47131700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000014
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86429401
_cell_length_b 6.86429401
_cell_length_c 5.47131700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.103487750000002,
4.943834985659377,
-1.6986725051045828
],
[
4.103487750000002,
4.943834985659377,
1.6986793935587268
],
[
4.103487750000001,
2.0016419399723024,
0.000003437037939809795
],
[
1.3678292500000016,
3.943011043346734,
3.4321435824875883
]... | [
[
5.471317,
0,
3.3502154255852494e-16
],
[
2.2759512337917976e-15,
5.944652983319037,
-3.4321469904744735
],
[
0,
0,
6.864294009999999
]
] | [
71,
71,
71,
71,
71,
71,
12,
12
] | [
1,
1,
1
] | 0.010059 | 0 | 0.03309 | 194 | 194 | [
"Lu",
"Mg"
] |
mp-19734 | mp-19734 | MgPbF6 | # generated using pymatgen
data_MgPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69970540
_cell_length_b 5.69970540
_cell_length_c 5.69970552
_cell_angle_alpha 55.39562710
_cell_angle_beta 55.39562710
_cell_angle_gamma 55.39562399
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29854017
_cell_length_b 5.29854017
_cell_length_c 14.42761912
_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
],
[
3.195320536627322,
2.1864158720079843,
5.312658156772181
],
[
1.939307148938735,
0.5083591815688325,
5.506212263336608
],
[
1.8318649818096733,
3.3105878295913533,
6.456394601881472
],
[
2.2080021523071025,
2.7493392480786483,
... | [
[
4.691387773253976,
0,
2.4628053967721812
],
[
1.6992533000006678,
4.3728317440159685,
2.462805396772181
],
[
0,
0,
5.69970552
]
] | [
12,
82,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.859442 | 3.0598 | 0 | 148 | 148 | [
"Mg",
"Pb",
"F"
] |
mp-1029396 | mp-1029396 | SrHfN2 | # generated using pymatgen
data_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04317700
_cell_length_b 4.04317700
_cell_length_c 8.29149800
_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_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04317700
_cell_length_b 4.04317700
_cell_length_c 8.29149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2378659428590495e-16,
2.0215885,
1.1748472261140004
],
[
2.0215885,
0,
7.116650773886001
],
[
-1.2378659428590495e-16,
2.0215885,
4.913143722896001
],
[
2.0215885,
0,
3.378354277104
],
[
0,
0,
4.145749
],
[
2.0215885,
2.021... | [
[
4.043177,
0,
2.475731885718099e-16
],
[
-2.475731885718099e-16,
4.043177,
2.475731885718099e-16
],
[
0,
0,
8.291498
]
] | [
38,
38,
72,
72,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.590397 | 1.5457 | 0 | 129 | 129 | [
"Sr",
"Hf",
"N"
] |
mp-1224653 | mp-1224653 | GdTa4O12 | # generated using pymatgen
data_GdTa4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58842241
_cell_length_b 5.58842241
_cell_length_c 7.94300600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.05060272
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdTa4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89973199
_cell_length_b 7.90671199
_cell_length_c 7.94300600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9907155164171213,
3.9871925355186177,
4.882904480574165e-16
],
[
1.3566302029363277,
4.177953260085915,
2.043362122518
],
[
4.179149784689183,
1.3529397725375427,
2.0433621225180003
],
[
1.3566302029363277,
4.177953260085915,
5.899643877481999
],
[... | [
[
5.58842241,
0,
3.4219218083449187e-16
],
[
0.0049356050322532504,
5.588420230475977,
3.4219218083449187e-16
],
[
0,
0,
7.943006
]
] | [
64,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.314202 | 0 | 0.05517 | 38 | 38 | [
"Gd",
"O",
"Ta"
] |
mvc-14665 | mvc-14665 | ZnSbF6 | # generated using pymatgen
data_ZnSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71605372
_cell_length_b 5.71605372
_cell_length_c 5.71605366
_cell_angle_alpha 58.07274346
_cell_angle_beta 58.07274346
_cell_angle_gamma 58.07274553
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54874189
_cell_length_b 5.54874189
_cell_length_c 14.20189496
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.264727436595738,
2.2759230757501245,
5.551190381846104
],
[
0,
0,
0
],
[
5.1886294561159705,
2.9970128875323403,
5.476921216804637
],
[
2.61801653496867,
3.83162574233297,
4.372869591379534
],
[
2.9182912468113624,
3.42084438639083,
7.2... | [
[
4.851330283948019,
0,
2.6931635518461032
],
[
1.6781245892434575,
4.551846151500249,
2.693163551846103
],
[
0,
0,
5.71605366
]
] | [
30,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.575197 | 0 | 0.063632 | 148 | 148 | [
"F",
"Sb",
"Zn"
] |
mvc-11094 | mvc-11094 | CaLa2VO6 | # generated using pymatgen
data_CaLa2VO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69177148
_cell_length_b 5.69177148
_cell_length_c 5.69177120
_cell_angle_alpha 62.37379971
_cell_angle_beta 62.37379971
_cell_angle_gamma 62.37379654
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaLa2VO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89475606
_cell_length_b 5.89475606
_cell_length_c 13.68655931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.320221599600335,
2.3915575476171926,
5.485167041926683
],
[
1.5844628708748736,
1.1412895266436864,
2.617609475080083
],
[
5.055980328325797,
3.641825568590699,
8.352724608773283
],
[
0,
0,
0
],
[
3.72422879164068,
1.024758493578491,
7.... | [
[
5.042861890914999,
0,
2.6392814419266832
],
[
1.5975813082856707,
4.783115095234385,
2.6392814419266832
],
[
0,
0,
5.6917712
]
] | [
20,
57,
57,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.375382 | 1.7854 | 0.04155 | 148 | 148 | [
"Ca",
"La",
"O",
"V"
] |
mp-1102344 | mp-1102344 | Sm2Al | # generated using pymatgen
data_Sm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20815200
_cell_length_b 6.66495200
_cell_length_c 9.65379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20815200
_cell_length_b 6.66495200
_cell_length_c 9.65379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
1.302038,
1.2802506348240001,
8.931443836026
],
[
1.3020379999999998,
4.612726634824,
5.549254663974
],
[
3.9061139999999996,
5.384701365176,
0.7223551639740006
],
[
3.906114,
2.052225365176,
4.104544336026
],
[
1.302038,
0.17046281235200003,... | [
[
5.208152,
0,
3.189073338136443e-16
],
[
-4.0811060666353753e-16,
6.664952,
4.0811060666353753e-16
],
[
0,
0,
9.653799
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.258529 | 0 | 0.01126 | 62 | 62 | [
"Al",
"Sm"
] |
mp-8310 | mp-8310 | Li(NiP)2 | # generated using pymatgen
data_Li(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29320337
_cell_length_b 5.29320337
_cell_length_c 5.29320337
_cell_angle_alpha 138.27233396
_cell_angle_beta 138.27233396
_cell_angle_gamma 60.48616156
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77033000
_cell_length_b 3.77033000
_cell_length_c 9.14555800
_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
],
[
2.514382334497522,
0.8714339514919459,
1.3038053380931311
],
[
0.4969320575872247,
2.614301854475838,
1.3038053382151156
],
[
1.1492831943111044,
1.3303484990266343,
3.015385184843774
],
[
1.8620311977736428,
2.155387306941149,
... | [
[
3.523107472952671,
0,
-1.3427963469678608
],
[
-0.511793080867924,
3.4857358059677837,
-1.3427963467238921
],
[
0,
0,
5.29320337
]
] | [
3,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.603609 | 0 | 0 | 139 | 139 | [
"Li",
"Ni",
"P"
] |
mp-5766 | mp-5766 | CeCuS2 | # generated using pymatgen
data_CeCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19878900
_cell_length_b 6.45763000
_cell_length_c 6.89906115
_cell_angle_alpha 82.19663892
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45763000
_cell_length_b 7.19878900
_cell_length_c 6.89906115
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.80336108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.821438682475625,
1.3637404452799,
3.2257053630100008
],
[
4.167835817884304,
2.053847053792615,
6.82509986301
],
[
3.6994803182442326,
5.471434552865129,
3.9730836369900007
],
[
1.353083182835554,
4.781327944352415,
0.3736891369900013
],
[
5.11... | [
[
6.45763,
0,
3.954157954788961e-16
],
[
-0.9367109992801418,
6.83517499814503,
4.2244565772346786e-16
],
[
0,
0,
7.198789
]
] | [
58,
58,
58,
58,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.601103 | 0 | 0 | 14 | 14 | [
"Ce",
"Cu",
"S"
] |
mp-1054 | mp-1054 | ErTl | # generated using pymatgen
data_ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703000
_cell_length_b 3.52703000
_cell_length_c 4.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703000
_cell_length_b 3.52703000
_cell_length_c 4.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
0,
0,
0
],
[
1.763515,
1.763515,
2.147476
]
] | [
[
3.52703,
0,
2.1596829999983446e-16
],
[
-2.1596829999983446e-16,
3.52703,
2.1596829999983446e-16
],
[
0,
0,
4.294952
]
] | [
68,
81
] | [
1,
1,
1
] | -0.307484 | 0 | 0 | 123 | 123 | [
"Er",
"Tl"
] |
mp-1112896 | mp-1112896 | Cs2AlInI6 | # generated using pymatgen
data_Cs2AlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64275123
_cell_length_b 8.64275123
_cell_length_c 8.64275123
_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_Cs2AlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22269601
_cell_length_b 12.22269601
_cell_length_c 12.22269601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.494947374589737,
1.7641942072759722,
4.321375615000002
],
[
7.484842123769203,
5.292582621827922,
12.964126845000001
],
[
0,
0,
0
],
[
4.98989474917947,
3.528388414551947,
8.64275123
],
[
3.6387360388914023,
5.439215387559873,
6.3024756... | [
[
7.484842123769203,
0,
4.321375615000001
],
[
2.4949473745897346,
7.056776829103899,
4.321375615000001
],
[
0,
0,
8.64275123
]
] | [
55,
55,
13,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.185538 | 1.4712 | 0.043304 | 225 | 225 | [
"Al",
"Cs",
"I",
"In"
] |
mp-557837 | mp-557837 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12072022
_cell_length_b 5.12072022
_cell_length_c 8.79883283
_cell_angle_alpha 70.27592309
_cell_angle_beta 70.27592309
_cell_angle_gamma 57.45110296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98104600
_cell_length_b 4.92218600
_cell_length_c 8.79883283
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.63468368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.493693076607469,
1.947976237949425,
2.6243251467215405
],
[
4.403646673644951,
2.5016016133657635,
8.635951424832347
],
[
2.2788836858219863,
4.1727651636070195,
7.154375232806389
],
[
4.6184560644304335,
0.2768126877081673,
4.105901338747497
],
[
... | [
[
4.714229068835331,
0,
1.4156126984331638
],
[
2.183110681417089,
4.449577851315189,
1.2872685303714912
],
[
0,
0,
8.557395342749233
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.261025 | 5.6449 | 0.006154 | 15 | 15 | [
"Si",
"O"
] |
mp-865015 | mp-865015 | MnSiRh2 | # generated using pymatgen
data_MnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24497838
_cell_length_b 4.24497838
_cell_length_c 4.24497838
_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_MnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00330600
_cell_length_b 6.00330600
_cell_length_c 6.00330600
_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
],
[
2.4508394103971405,
1.7330051666910575,
4.244978379999999
],
[
1.2254197051985687,
0.8665025833455288,
2.1224891899999996
],
[
3.676259115595711,
2.599507750036587,
6.3674675700000005
]
] | [
[
3.676259115595712,
0,
2.1224891900000005
],
[
1.2254197051985696,
3.4660103333821164,
2.122489190000001
],
[
0,
0,
4.244978379999999
]
] | [
25,
14,
45,
45
] | [
1,
1,
1
] | -0.577198 | 0 | 0 | 225 | 225 | [
"Mn",
"Si",
"Rh"
] |
mp-1186474 | mp-1186474 | Pm2MgCd | # generated using pymatgen
data_Pm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43967489
_cell_length_b 5.43967489
_cell_length_c 5.43967489
_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_Pm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69286200
_cell_length_b 7.69286200
_cell_length_c 7.69286200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.710896643068321,
3.331106961782553,
8.159512334999999
],
[
1.5702988810227738,
1.110368987260851,
2.7198374449999982
],
[
0,
0,
0
],
[
3.140597762045548,
2.2207379745217013,
5.439674889999999
]
] | [
[
4.710896643068322,
0,
2.7198374449999996
],
[
1.570298881022773,
4.441475949043404,
2.719837445
],
[
0,
0,
5.439674889999999
]
] | [
61,
61,
12,
48
] | [
1,
1,
1
] | -0.208106 | 0 | 0 | 225 | 225 | [
"Cd",
"Mg",
"Pm"
] |
mp-649 | mp-649 | FePt3 | # generated using pymatgen
data_FePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86962400
_cell_length_b 3.86962400
_cell_length_c 3.86962400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86962400
_cell_length_b 3.86962400
_cell_length_c 3.86962400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0,
0,
0
],
[
-1.1847306613759444e-16,
1.934812,
1.9348120000000002
],
[
1.9348119999999998,
1.934812,
2.369461322751889e-16
],
[
1.934812,
0,
1.9348120000000002
]
] | [
[
3.869624,
0,
2.369461322751889e-16
],
[
-2.369461322751889e-16,
3.869624,
2.369461322751889e-16
],
[
0,
0,
3.869624
]
] | [
26,
78,
78,
78
] | [
1,
1,
1
] | -0.173858 | 0 | 0 | 221 | 221 | [
"Fe",
"Pt"
] |
mp-1207345 | mp-1207345 | Cs2PrF6 | # generated using pymatgen
data_Cs2PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36330682
_cell_length_b 7.36330682
_cell_length_c 3.90857500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36330682
_cell_length_b 7.36330682
_cell_length_c 3.90857500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9542875000000015,
4.25120685850846,
5.475779894464278e-7
],
[
1.9542875000000008,
2.12560342925423,
3.6816536837889946
],
[
0,
0,
0
],
[
1.954287500000002,
5.023625637458295,
2.900392476853984
],
[
1.9542875,
1.0005600232418223e-16,
1.5... | [
[
3.908575,
0,
2.393311931488683e-16
],
[
2.4414056266723587e-15,
6.376810287762689,
-3.681652588633016
],
[
0,
0,
7.363306819999999
]
] | [
55,
55,
59,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.311985 | 0 | 0 | 189 | 189 | [
"Cs",
"F",
"Pr"
] |
mp-1205911 | mp-1205911 | TmCdAu | # generated using pymatgen
data_TmCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76097000
_cell_length_b 7.87127602
_cell_length_c 7.87127602
_cell_angle_alpha 120.00000017
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87127601
_cell_length_b 7.87127601
_cell_length_c 3.76097000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.670776469115845e-16,
2.7285850422817504,
6.295926716729095
],
[
-2.503263745724454e-16,
4.088139939560245,
2.3602887107629758
],
[
-4.174040214840299e-16,
6.816724981841995,
-0.7849393670408097
],
[
1.8804849999999997,
4.979903901684815,
4.99612717167... | [
[
3.76097,
0,
2.30292993609461e-16
],
[
-4.1740402148402994e-16,
6.816724981841995,
-3.935637989774369
],
[
0,
0,
7.87127602
]
] | [
69,
69,
69,
48,
48,
48,
79,
79,
79
] | [
1,
1,
1
] | -0.638504 | 0 | 0 | 189 | 189 | [
"Au",
"Cd",
"Tm"
] |
mp-755759 | mp-755759 | ZrO2 | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48182200
_cell_length_b 3.88098500
_cell_length_c 10.41383500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48182200
_cell_length_b 3.88098500
_cell_length_c 10.41383500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.6113665,
2.9032368059950002,
9.178650030650001
],
[
2.6113665,
2.9182406940049996,
3.9717325306500006
],
[
0.8704554999999999,
0.977748194005,
1.23518496935
],
[
0.8704554999999999,
0.962744305995,
6.442102469350001
],
[
2.6113665,
1.673391... | [
[
3.481822,
0,
2.132001083750418e-16
],
[
-2.3764179288944453e-16,
3.880985,
2.3764179288944453e-16
],
[
0,
0,
10.413835
]
] | [
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.778845 | 3.2465 | 0.034772 | 62 | 62 | [
"Zr",
"O"
] |
mp-1017 | mp-1017 | Zr3O | # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66770567
_cell_length_b 5.66770567
_cell_length_c 5.23466900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999619
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66770567
_cell_length_b 5.66770567
_cell_length_c 5.23466900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.617334500000002,
4.908377279835929,
0.9157875557660237
],
[
1.8792059616104043e-15,
4.908377279835929,
-0.9157882085511758
],
[
6.359608815281931e-16,
1.6610930390420755,
4.708673083121524
],
[
2.6173345000000006,
1.6610930390420755,
0.9590323659629242... | [
[
5.234669,
0,
3.2053103177229383e-16
],
[
1.8792059616104043e-15,
4.908377279835929,
-2.833853161392576
],
[
0,
0,
5.66770567
]
] | [
40,
40,
40,
40,
40,
40,
8,
8
] | [
1,
1,
1
] | -1.541088 | 0 | 0.004173 | 182 | 182 | [
"Zr",
"O"
] |
mp-1185937 | mp-1185937 | MgPb | # generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40951600
_cell_length_b 5.52710200
_cell_length_c 5.66251300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40951600
_cell_length_b 5.52710200
_cell_length_c 5.66251300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.7047579999999998,
4.1453265,
1.0750054429980003
],
[
1.704758,
1.3817755,
4.5875075570020005
],
[
-2.5382804148228506e-16,
4.1453265,
3.96455185182
],
[
-8.460934716076169e-17,
1.3817755,
1.69796114818
]
] | [
[
3.409516,
0,
2.0877264280208435e-16
],
[
-3.3843738864304674e-16,
5.527102,
3.3843738864304674e-16
],
[
0,
0,
5.662513
]
] | [
12,
12,
82,
82
] | [
1,
1,
1
] | -0.03371 | 0 | 0.008609 | 51 | 51 | [
"Mg",
"Pb"
] |
mp-1217143 | mp-1217143 | Ti3AgS6 | # generated using pymatgen
data_Ti3AgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31396105
_cell_length_b 7.31396105
_cell_length_c 7.31396110
_cell_angle_alpha 47.93670747
_cell_angle_beta 47.93670747
_cell_angle_gamma 47.93670688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3AgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94233004
_cell_length_b 5.94233004
_cell_length_c 19.37814178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.8041498494658885,
2.4869024585631765,
6.070945234259459
],
[
1.272594640842125,
0.8319385056582222,
4.451412709604748
],
[
6.335705058089654,
4.141866411468131,
7.690477758914169
],
[
0,
0,
0
],
[
2.574106585167835,
2.8353523096422975,
... | [
[
5.4299227772268495,
0,
2.413964684259459
],
[
2.178376921704928,
4.973804917126353,
2.4139646842594584
],
[
0,
0,
7.3139611
]
] | [
22,
22,
22,
47,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.450797 | 0 | 0.002949 | 148 | 148 | [
"Ag",
"S",
"Ti"
] |
mp-1025223 | mp-1025223 | Hf4Al3 | # generated using pymatgen
data_Hf4Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35945683
_cell_length_b 5.35945683
_cell_length_c 5.41736300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001019
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf4Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35945683
_cell_length_b 5.35945683
_cell_length_c 5.41736300
_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,
4.015582402209
],
[
0,
0,
1.401780597791
],
[
2.679728002263406,
1.5471420011865251,
2.7086815000000004
],
[
-1.3825776081232075e-15,
3.0942840023730507,
2.7086815
],
[
1.3398640011317018,
2.320713001779788,
5.417363000000001
],
... | [
[
5.359456004526812,
0,
1.5182103231939838e-15
],
[
-2.679728002263407,
4.641426003559576,
3.2817208260139603e-16
],
[
0,
0,
5.417363
]
] | [
72,
72,
72,
72,
13,
13,
13
] | [
1,
1,
1
] | -0.393848 | 0 | 0 | 191 | 191 | [
"Hf",
"Al"
] |
mp-1221816 | mp-1221816 | Mn2NiSb2Pt | # generated using pymatgen
data_Mn2NiSb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40693888
_cell_length_b 7.40693888
_cell_length_c 7.40693810
_cell_angle_alpha 33.56658591
_cell_angle_beta 33.56658591
_cell_angle_gamma 33.56658374
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn2NiSb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27754602
_cell_length_b 4.27754602
_cell_length_c 20.94928298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4665274386231832,
0.8980910461514271,
2.544441458811394
],
[
4.492733935250812,
2.751318532285684,
7.3244658958946625
],
[
5.206912235167496,
3.188676279313577,
4.956498210397472
],
[
5.924295265307171,
3.627996580496817,
2.5779047503427766
],
[
... | [
[
4.095338780021969,
0,
1.2351519850326456
],
[
1.8614088463536964,
3.6478701772223237,
1.2351519850326456
],
[
0,
0,
7.4069381
]
] | [
25,
25,
28,
51,
51,
78
] | [
1,
1,
1
] | -0.338166 | 0 | 0.011408 | 160 | 160 | [
"Mn",
"Ni",
"Pt",
"Sb"
] |
mp-9947 | mp-9947 | SiC | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.79981459
_cell_length_b 17.79981459
_cell_length_c 17.79981499
_cell_angle_alpha 9.97662352
_cell_angle_beta 9.97662352
_cell_angle_gamma 9.97662536
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC... | # generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09547747
_cell_length_b 3.09547747
_cell_length_c 53.12960279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.7350579676041837,
2.167389639787269,
10.606989852610539
],
[
3.2953595647675713,
1.9122402495489226,
15.644602208769696
],
[
2.6364832804384952,
1.5299057195516887,
5.393514459313623
],
[
1.9772747965584867,
1.147378419891633,
12.946047700861175
],
... | [
[
3.0837531765657276,
0,
0.26915995989922303
],
[
1.5301294752628534,
2.67735642806688,
0.26915995989922303
],
[
0,
0,
17.79981499
]
] | [
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.195582 | 2.1419 | 0.009139 | 160 | 160 | [
"Si",
"C"
] |
mp-1111244 | mp-1111244 | K2LiSmCl6 | # generated using pymatgen
data_K2LiSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42980147
_cell_length_b 7.42980147
_cell_length_c 7.42980147
_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_K2LiSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50732600
_cell_length_b 10.50732600
_cell_length_c 10.50732600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.144798939364988,
1.5166018743066978,
3.7149007350000014
],
[
6.434396818094964,
4.549805622920093,
11.144702205000002
],
[
4.289597878729976,
3.0332037486133956,
7.429801470000001
],
[
0,
0,
0
],
[
3.2409327541104944,
4.516240190237937,
... | [
[
6.4343968180949656,
0,
3.714900735000001
],
[
2.144798939364987,
6.066407497226791,
3.7149007350000023
],
[
0,
0,
7.429801469999999
]
] | [
19,
19,
3,
62,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.416127 | 4.9711 | 0.049609 | 225 | 225 | [
"Cl",
"K",
"Li",
"Sm"
] |
mp-1225072 | mp-1225072 | Er2CuNi | # generated using pymatgen
data_Er2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36611751
_cell_length_b 5.36611751
_cell_length_c 4.34736800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.91261603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67833000
_cell_length_b 10.08220000
_cell_length_c 4.34736800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9742620622202502,
2.173684,
2.7862518975454247
],
[
0.48650190767288287,
1.3092822952348284e-32,
1.3334881681085702
],
[
1.973482622828042,
2.173684,
0.04314335003864757
],
[
1.4768317965405287,
4.347368,
4.047954788899764
]
] | [
[
3.455539194630851,
0,
-1.2606984077037964
],
[
6.99110094727942e-16,
4.347368,
2.6619951529578153e-16
],
[
0,
0,
5.36611751
]
] | [
68,
68,
29,
28
] | [
1,
1,
1
] | -0.389173 | 0 | 0 | 38 | 38 | [
"Cu",
"Er",
"Ni"
] |
mp-755082 | mp-755082 | Sr3(AsO4)2 | # generated using pymatgen
data_Sr3(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53057556
_cell_length_b 7.53057556
_cell_length_c 7.53057610
_cell_angle_alpha 44.27153050
_cell_angle_beta 44.27153050
_cell_angle_gamma 44.27152941
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr3(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67508016
_cell_length_b 5.67508016
_cell_length_c 20.34125198
_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
],
[
1.5263857167704045,
0.9787581881960373,
3.778262469215048
],
[
5.9238684199575085,
3.7985383760646525,
8.029084025383407
],
[
4.417784645709688,
2.832798321006226,
4.20091329587614
],
[
3.0324694910182255,
1.9444982432544642,
... | [
[
5.25679042132177,
0,
2.1383851972992267
],
[
2.193463715406143,
4.77729656426069,
2.1383851972992267
],
[
0,
0,
7.5305761
]
] | [
38,
38,
38,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.701296 | 3.8286 | 0 | 166 | 166 | [
"As",
"O",
"Sr"
] |
mp-1283513 | mp-1283513 | Cr2CuO4 | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88762694
_cell_length_b 5.88700703
_cell_length_c 6.09933072
_cell_angle_alpha 58.83991445
_cell_angle_beta 58.82803304
_cell_angle_gamma 85.80131737
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10189261
_cell_length_b 6.10189261
_cell_length_c 8.01533824
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.06421476184717281,
1.820344839635166,
3.053239918671256
],
[
2.5454964811297445,
1.8203496938492372,
-1.2532679505339954
],
[
1.5900585139645107,
4.247451875625765,
-2.6178690527448
],
[
2.545412793377252,
1.820058441004919,
1.691829824356502
],
[... | [
[
5.2190922853060515,
0,
-2.723587246395511
],
[
-1.910629239159251,
4.854214071981198,
-2.7295150921845486
],
[
0,
0,
5.8898848309627825
]
] | [
24,
24,
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.932983 | 0 | 0.026807 | 109 | 109 | [
"Cr",
"Cu",
"O"
] |
mp-9318 | mp-9318 | KZrCuSe3 | # generated using pymatgen
data_KZrCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72837802
_cell_length_b 7.72837802
_cell_length_c 10.24176800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.71463646
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KZrCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90731600
_cell_length_b 14.95473801
_cell_length_c 10.24176800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9536580012728033,
3.727812407871627,
2.560442000000001
],
[
1.1023874548080995e-15,
3.749556596937612,
7.681326000000001
],
[
0,
0,
0
],
[
0,
0,
5.120884
],
[
1.1062595616054817e-15,
7.006489169100381,
2.560442000000001
],
[
1.9... | [
[
3.9073160025456053,
0,
1.1068525398912269e-15
],
[
-1.9536580012728013,
7.477369004809238,
4.73226670239688e-16
],
[
0,
0,
10.241768
]
] | [
19,
19,
40,
40,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.346703 | 0.2488 | 0 | 63 | 63 | [
"K",
"Zr",
"Cu",
"Se"
] |
mp-1522522 | mp-1522522 | BaCeEuNbO6 | # generated using pymatgen
data_BaCeEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11110784
_cell_length_b 6.17061232
_cell_length_c 8.66719885
_cell_angle_alpha 90.22637323
_cell_angle_beta 90.42576494
_cell_angle_gamma 89.96346474
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaCeEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11110784
_cell_length_b 6.17061232
_cell_length_c 8.66719885
_cell_angle_alpha 89.77362677
_cell_angle_beta 89.57423506
_cell_angle_gamma 89.96346474
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.1157231182342655,
3.3142398787358878,
2.1231928699249423
],
[
2.998969690797164,
2.85632313775003,
6.474214987463622
],
[
0.0018768476070639799,
3.085281508242959,
-0.012189883963929251
],
[
3.055469556908651,
0,
4.310893812658211
],
[
6.054596... | [
[
6.110939113817302,
0,
-0.04541122468357726
],
[
0.0037536952141279598,
6.170563016485918,
-0.024379767927858502
],
[
0,
0,
8.66719885
]
] | [
56,
56,
58,
58,
63,
63,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.336226 | 0 | 0.074907 | 2 | 2 | [
"Ba",
"Ce",
"Eu",
"Nb",
"O"
] |
mp-1218544 | mp-1218544 | SrCaMnRuO6 | # generated using pymatgen
data_SrCaMnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69236800
_cell_length_b 5.64323900
_cell_length_c 7.64812684
_cell_angle_alpha 89.38691565
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrCaMnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64323900
_cell_length_b 5.69236800
_cell_length_c 7.64812684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.61308435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.433825438749541,
5.502163215647999,
3.807680268755662
],
[
4.209090496555805,
2.655979215648,
3.780063144726889
],
[
1.3823056162602034,
0.255268550592,
-0.009919848512914548
],
[
4.260610319045143,
3.101452550591999,
7.597663261995465
],
[
4.2... | [
[
5.642915935305346,
0,
-0.06038342651744837
],
[
-3.4855701253844103e-16,
5.692368,
3.4855701253844103e-16
],
[
0,
0,
7.64812684
]
] | [
38,
38,
20,
20,
25,
25,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.355661 | 0.0391 | 0.030215 | 4 | 4 | [
"Ca",
"Mn",
"O",
"Ru",
"Sr"
] |
mp-1187609 | mp-1187609 | YbDyZn2 | # generated using pymatgen
data_YbDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07517265
_cell_length_b 5.07517265
_cell_length_c 5.07517265
_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_YbDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17737799
_cell_length_b 7.17737799
_cell_length_c 7.17737799
_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
],
[
2.9301522956613257,
2.071930558171453,
5.075172649999999
],
[
4.395228443491988,
3.1078958372571797,
7.612758974999998
],
[
1.4650761478306629,
1.0359652790857266,
2.537586325
]
] | [
[
4.395228443491989,
0,
2.5375863249999995
],
[
1.465076147830662,
4.143861116342906,
2.537586325
],
[
0,
0,
5.075172649999999
]
] | [
70,
66,
30,
30
] | [
1,
1,
1
] | -0.338928 | 0 | 0 | 225 | 225 | [
"Dy",
"Yb",
"Zn"
] |
mp-1221728 | mp-1221728 | MnCrPt6 | # generated using pymatgen
data_MnCrPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93681000
_cell_length_b 3.93681000
_cell_length_c 7.82640300
_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_MnCrPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93681000
_cell_length_b 3.93681000
_cell_length_c 7.82640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.9132015
],
[
0,
0,
0
],
[
1.9684049999999997,
1.968405,
2.4106008826756457e-16
],
[
1.9684049999999997,
1.968405,
3.9132015000000004
],
[
1.968405,
0,
1.942442786973
],
[
1.968405,
0,
5.883960213027
],
[
-1... | [
[
3.93681,
0,
2.4106008826756457e-16
],
[
-2.4106008826756457e-16,
3.93681,
2.4106008826756457e-16
],
[
0,
0,
7.826403
]
] | [
25,
24,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.293994 | 0 | 0.008187 | 123 | 123 | [
"Cr",
"Mn",
"Pt"
] |
mp-1183467 | mp-1183467 | CaCeRh2 | # generated using pymatgen
data_CaCeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88665374
_cell_length_b 4.88665374
_cell_length_c 4.88665374
_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_CaCeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91077199
_cell_length_b 6.91077199
_cell_length_c 6.91077199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8213108522254915,
1.9949680354438435,
4.886653739999999
],
[
0,
0,
0
],
[
1.4106554261127455,
0.9974840177219211,
2.4433268699999986
],
[
4.231966278338237,
2.9924520531657643,
7.329980609999998
]
] | [
[
4.231966278338238,
0,
2.4433268699999995
],
[
1.410655426112745,
3.989936070887686,
2.4433268699999995
],
[
0,
0,
4.88665374
]
] | [
20,
58,
45,
45
] | [
1,
1,
1
] | -0.553756 | 0 | 0.020058 | 225 | 225 | [
"Ca",
"Ce",
"Rh"
] |
mp-30243 | mp-30243 | Mg3(HO2)2 | # generated using pymatgen
data_Mg3(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07281315
_cell_length_b 3.07281315
_cell_length_c 19.77834700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998163
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mg3(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07281315
_cell_length_b 3.07281315
_cell_length_c 19.77834700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-3.970209358327509e-17,
1.774089335122552,
14.836351213457
],
[
1.5364070016023983,
0.887044667561276,
12.387712741469002
],
[
-3.970209358327509e-17,
1.774089335122552,
7.390634258531001
],
[
1.5364070016023983,
0.887044667561276,
4.941995786543001
],... | [
[
3.0728140032047966,
0,
8.704573630197089e-16
],
[
-1.5364070016023987,
2.6611340026838275,
1.881555394262698e-16
],
[
0,
0,
19.778347
]
] | [
12,
12,
12,
12,
12,
12,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.456219 | 3.7709 | 0.017225 | 164 | 164 | [
"H",
"Mg",
"O"
] |
mp-567891 | mp-567891 | NdAg2 | # generated using pymatgen
data_NdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83995613
_cell_length_b 4.83995613
_cell_length_c 3.56566400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000179
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83995613
_cell_length_b 4.83995613
_cell_length_c 3.56566400
_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
],
[
1.782832000000001,
2.7943499241191527,
8.729938540878342e-8
],
[
1.7828320000000004,
1.3971749620595764,
2.4199781086496914
]
] | [
[
3.565664,
0,
2.183339502217474e-16
],
[
1.6047540979997226e-15,
4.191524886178729,
-2.4199779340509213
],
[
0,
0,
4.839956129999999
]
] | [
60,
47,
47
] | [
1,
1,
1
] | -0.272932 | 0 | 0.006725 | 191 | 191 | [
"Nd",
"Ag"
] |
mp-31518 | mp-31518 | NbCoO4 | # generated using pymatgen
data_NbCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42265634
_cell_length_b 6.42265634
_cell_length_c 6.55160353
_cell_angle_alpha 72.96046261
_cell_angle_beta 72.96046261
_cell_angle_gamma 34.79365714
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25772799
_cell_length_b 3.84059400
_cell_length_c 6.55160353
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.88324068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9202969990045928,
4.610410392536905,
3.5045514402686235
],
[
-1.086283789066272e-15,
1.2223330459412327,
1.1650112086009035
],
[
-4.329049413906051e-16,
2.380692561849238,
4.657176319133137
],
[
1.9202969990045935,
3.4520508766289004,
0.012386329736391... | [
[
3.840593998009188,
0,
2.351685573243244e-16
],
[
-1.920296999004595,
5.832743438478137,
-1.882040881130472
],
[
0,
0,
6.55160353
]
] | [
41,
41,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.264666 | 1.5858 | 0.02195 | 12 | 12 | [
"Co",
"Nb",
"O"
] |
mp-1219202 | mp-1219202 | Sm2Ga3Co | # generated using pymatgen
data_Sm2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83677400
_cell_length_b 4.29710800
_cell_length_c 7.58539800
_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_Sm2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83677400
_cell_length_b 4.29710800
_cell_length_c 7.58539800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.315609889447621e-16,
2.148554,
0.16728836749200013
],
[
0,
0,
3.6893858792399996
],
[
1.918387,
0,
6.334990652088
],
[
1.918387,
0,
1.328104579626
],
[
1.9183869999999998,
2.148554,
4.959682140708001
],
[
1.9183869999999998,
... | [
[
3.836774,
0,
2.3493464990758934e-16
],
[
-2.631219778895242e-16,
4.297108,
2.631219778895242e-16
],
[
0,
0,
7.585398
]
] | [
62,
62,
31,
31,
31,
27
] | [
1,
1,
1
] | -0.529233 | 0 | 0.029728 | 25 | 25 | [
"Co",
"Ga",
"Sm"
] |
mp-1227950 | mp-1227950 | BaAlSn | # generated using pymatgen
data_BaAlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69650420
_cell_length_b 4.69650420
_cell_length_c 5.17744400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000277
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69650420
_cell_length_b 4.69650420
_cell_length_c 5.17744400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.397300717853642e-16,
2.7115280019627743,
5.177444000000001
],
[
0,
0,
2.588722
],
[
2.348252001682124,
1.3557640009813872,
2.5887220000000006
]
] | [
[
4.696504003364247,
0,
1.3304113057009798e-15
],
[
-2.3482520016821233,
4.067292002944162,
2.87577941785605e-16
],
[
0,
0,
5.177444
]
] | [
56,
13,
50
] | [
1,
1,
1
] | -0.458717 | 0 | 0.026086 | 187 | 187 | [
"Al",
"Ba",
"Sn"
] |
mp-867288 | mp-867288 | TbHg3 | # generated using pymatgen
data_TbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66539664
_cell_length_b 6.66539664
_cell_length_c 5.03866300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000634
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66539664
_cell_length_b 6.66539664
_cell_length_c 5.03866300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.778997250000001,
3.84826829850895,
4.258258124876752e-7
],
[
1.2596657500000006,
1.9241341492544757,
3.332698532912907
],
[
3.77899725,
0.9592751559766689,
1.6615135208851972
],
[
3.77899725,
0.9592751559766689,
5.003876666013197
],
[
3.7789972... | [
[
5.038663,
0,
3.0852912574660997e-16
],
[
2.2100039329116352e-15,
5.772402447763424,
-3.3326976812612816
],
[
0,
0,
6.66539664
]
] | [
65,
65,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.359404 | 0 | 0 | 194 | 194 | [
"Tb",
"Hg"
] |
mp-7148 | mp-7148 | K2SrTa2O7 | # generated using pymatgen
data_K2SrTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40392245
_cell_length_b 11.40392245
_cell_length_c 11.40392245
_cell_angle_alpha 159.70744540
_cell_angle_beta 159.70744540
_cell_angle_gamma 28.85212749
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_K2SrTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01787200
_cell_length_b 4.01787200
_cell_length_c 22.08871201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0888436412850444,
3.189405822748546,
5.855989379416294
],
[
0.7395262027775764,
0.7636026458861677,
4.132341593753759
],
[
0,
0,
0
],
[
2.28196109947103,
2.3562539458652196,
1.3472724789352797
],
[
1.5464087445915904,
1.5967545227694944,
... | [
[
3.955037372245019,
0,
-0.7077957383933648
],
[
-0.12666752818239896,
3.9530084686347142,
-0.7077957384365833
],
[
0,
0,
11.40392245
]
] | [
19,
19,
38,
73,
73,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.151809 | 2.133 | 0 | 139 | 139 | [
"K",
"O",
"Sr",
"Ta"
] |
mp-1186620 | mp-1186620 | PmMg2 | # generated using pymatgen
data_PmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11043214
_cell_length_b 6.11043214
_cell_length_c 6.11043214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64145600
_cell_length_b 8.64145600
_cell_length_c 8.64145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.7639298204469713,
1.2472867375752241,
3.055216070000003
],
[
3.5278596408939413,
2.4945734751504456,
6.110432140000002
],
[
3.5278596408939404,
4.365503581513277,
9.165648210000002
],
[
6.173754371564396,
4.365503581513278,
7.638040175000003
],
[
... | [
[
5.291789461340913,
0,
3.0552160700000015
],
[
1.763929820446969,
4.989146950300888,
3.055216070000002
],
[
0,
0,
6.1104321399999995
]
] | [
61,
61,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.094226 | 0 | 0.020011 | 227 | 227 | [
"Mg",
"Pm"
] |
mp-505158 | mp-505158 | CsHoS2 | # generated using pymatgen
data_CsHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38877327
_cell_length_b 8.38877327
_cell_length_c 8.38877289
_cell_angle_alpha 28.16905438
_cell_angle_beta 28.16905438
_cell_angle_gamma 28.16905611
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08286783
_cell_length_b 4.08286783
_cell_length_c 24.15231264
_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
],
[
2.907774491650893,
1.749287177716812,
5.187964538381203
],
[
1.3219557015902623,
0.7952749310310387,
3.11982474928533
],
[
4.493593281711525,
2.703299424402586,
7.256104327477079
]
] | [
[
3.9601276362673894,
0,
0.993578093381203
],
[
1.8554213470343974,
3.4985743554336244,
0.993578093381203
],
[
0,
0,
8.38877289
]
] | [
55,
67,
16,
16
] | [
1,
1,
1
] | -2.066556 | 2.2477 | 0.002757 | 166 | 166 | [
"Cs",
"Ho",
"S"
] |
mp-11393 | mp-11393 | Nb3Ga2 | # generated using pymatgen
data_Nb3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95252000
_cell_length_b 6.95252000
_cell_length_c 3.53096300
_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_Nb3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95252000
_cell_length_b 6.95252000
_cell_length_c 3.53096300
_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
],
[
3.530963,
3.47626,
3.4762600000000003
],
[
1.7654814999999997,
4.696183921799999,
1.2199239218000004
],
[
1.7654815,
1.2199239218,
2.2563360782000004
],
[
1.7654814999999995,
5.732596078200001,
4.6961839218
],
[
1.765... | [
[
3.530963,
0,
2.1620912679288678e-16
],
[
-4.257190682003978e-16,
6.95252,
4.257190682003978e-16
],
[
0,
0,
6.95252
]
] | [
41,
41,
41,
41,
41,
41,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.363218 | 0 | 0 | 127 | 127 | [
"Nb",
"Ga"
] |
mp-12543 | mp-12543 | Dy3Pd2 | # generated using pymatgen
data_Dy3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81035600
_cell_length_b 7.81035600
_cell_length_c 3.94486100
_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_Dy3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81035600
_cell_length_b 7.81035600
_cell_length_c 3.94486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9724304999999995,
6.523123417283999,
5.192410582716
],
[
1.9724304999999998,
2.617945417284,
6.523123417283999
],
[
1.9724305,
1.287232582716,
2.617945417284
],
[
1.9724304999999998,
5.192410582716,
1.2872325827160005
],
[
-2.3912318689003297e-... | [
[
3.944861,
0,
2.415530698365613e-16
],
[
-4.782463737800662e-16,
7.810356,
4.782463737800662e-16
],
[
0,
0,
7.810356
]
] | [
66,
66,
66,
66,
66,
66,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.733033 | 0 | 0 | 127 | 127 | [
"Dy",
"Pd"
] |
mp-1188423 | mp-1188423 | Sm2Al2Fe15 | # generated using pymatgen
data_Sm2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44534969
_cell_length_b 6.44534969
_cell_length_c 6.44534909
_cell_angle_alpha 82.37573597
_cell_angle_beta 82.37573597
_cell_angle_gamma 82.37573723
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48891375
_cell_length_b 8.48891375
_cell_length_c 12.55777866
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.474769266833221,
2.2000319907238515,
2.8281140686866912
],
[
4.661902129700546,
4.144359621892802,
5.3275233277475005
],
[
0.7263989614247928,
0.6457575558985733,
0.8301133967586578
],
[
6.410272435108974,
5.69863405671808,
7.325523999675536
],
[
... | [
[
6.3883692053294565,
0,
0.8551441532170969
],
[
0.7483021912043097,
6.344391612616653,
0.8551441532170969
],
[
0,
0,
6.44534909
]
] | [
62,
62,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.058622 | 0 | 0.032286 | 166 | 166 | [
"Al",
"Fe",
"Sm"
] |
mp-754239 | mp-754239 | ScGaO3 | # generated using pymatgen
data_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06465400
_cell_length_b 5.38396700
_cell_length_c 7.58976000
_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_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06465400
_cell_length_b 5.38396700
_cell_length_c 7.58976000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.12235191133199969,
5.009415183744,
5.6923200000000005
],
[
2.409975088668,
2.317431683744,
5.6923200000000005
],
[
2.654678911332,
3.066535316256,
1.8974400000000005
],
[
4.942302088668,
0.37455181625600004,
1.8974400000000002
],
[
-1.648364488... | [
[
5.064654,
0,
3.1012061549444193e-16
],
[
-3.296728976632489e-16,
5.383967,
3.296728976632489e-16
],
[
0,
0,
7.58976
]
] | [
21,
21,
21,
21,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.042403 | 4.0847 | 0.076462 | 62 | 62 | [
"Ga",
"O",
"Sc"
] |
mp-780191 | mp-780191 | Li4Co3OF11 | # generated using pymatgen
data_Li4Co3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81291100
_cell_length_b 5.95587194
_cell_length_c 6.22542590
_cell_angle_alpha 99.74572429
_cell_angle_beta 100.08855256
_cell_angle_gamma 98.83568843
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4Co3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81291100
_cell_length_b 5.95587194
_cell_length_c 6.22542590
_cell_angle_alpha 99.74572429
_cell_angle_beta 100.08855256
_cell_angle_gamma 98.83568843
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4342978939610718,
2.4695599959564585,
4.318915772773026
],
[
0.43646670405352817,
2.01213479690336,
3.2866571193132716
],
[
4.271835308681029,
3.8436455800416276,
0.8811064514261825
],
[
1.1098648162796325,
3.3094285152990905,
-0.12402437182465316
],... | [
[
5.723032919972386,
0,
-1.018247755132972
],
[
-1.108574509638549,
5.7642895728447945,
-1.0081859167097085
],
[
0,
0,
6.2254259
]
] | [
3,
3,
3,
3,
27,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.460383 | 0.6603 | 0.069788 | 1 | 1 | [
"Co",
"F",
"Li",
"O"
] |
mp-1114595 | mp-1114595 | Rb2NaSbBr6 | # generated using pymatgen
data_Rb2NaSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10520865
_cell_length_b 8.10520865
_cell_length_c 8.10520865
_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_Rb2NaSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46249600
_cell_length_b 11.46249600
_cell_length_c 11.46249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.339772197957792,
1.6544687876077084,
4.052604325
],
[
7.019316593873375,
4.9634063628231235,
12.157812974999999
],
[
4.679544395915585,
3.3089375752154147,
8.105208649999998
],
[
0,
0,
0
],
[
3.487173086114311,
4.995205252920944,
6.0399... | [
[
7.019316593873375,
0,
4.052604324999999
],
[
2.3397721979577906,
6.617875150430831,
4.052604324999999
],
[
0,
0,
8.10520865
]
] | [
37,
37,
11,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.596416 | 2.5714 | 0.031376 | 225 | 225 | [
"Br",
"Na",
"Rb",
"Sb"
] |
mp-1114453 | mp-1114453 | Rb2NaPrI6 | # generated using pymatgen
data_Rb2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85991362
_cell_length_b 8.85991362
_cell_length_c 8.85991362
_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_Rb2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52981000
_cell_length_b 12.52981000
_cell_length_c 12.52981000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5576367567519154,
1.8085222945112476,
4.42995681
],
[
7.672910270255747,
5.425566883533746,
13.28987043
],
[
5.11527351350383,
3.617044589022497,
8.85991362
],
[
0,
0,
0
],
[
3.8324396454197722,
5.431245643538511,
6.637980182808301
],... | [
[
7.672910270255748,
0,
4.429956809999999
],
[
2.5576367567519145,
7.234089178044994,
4.429956809999999
],
[
0,
0,
8.85991362
]
] | [
37,
37,
11,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.631624 | 3.1129 | 0.047115 | 225 | 225 | [
"I",
"Na",
"Pr",
"Rb"
] |
mp-1189399 | mp-1189399 | Dy5Sb3 | # generated using pymatgen
data_Dy5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25990800
_cell_length_b 9.02272333
_cell_length_c 9.02359682
_cell_angle_alpha 119.99680383
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02315967
_cell_length_b 9.02315967
_cell_length_c 6.25990800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.129954,
2.6047197544470144,
4.512089290206257
],
[
3.1299539999999997,
5.209439508894029,
0.0005817604125146568
],
[
-3.189861709959416e-16,
5.209439508894029,
0.0005817604125142127
],
[
-1.594930854979708e-16,
2.6047197544470144,
4.512089290206257
]... | [
[
6.259908,
0,
3.833088147578455e-16
],
[
-4.784792564939124e-16,
7.814159263341044,
-4.510925769381228
],
[
0,
0,
9.02359682
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.990435 | 0 | 0 | 193 | 193 | [
"Dy",
"Sb"
] |
mp-21456 | mp-21456 | SmMgIn | # generated using pymatgen
data_SmMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66071406
_cell_length_b 7.66071406
_cell_length_c 4.74043400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000049
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66071406
_cell_length_b 7.66071406
_cell_length_c 4.74043400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.540015262995908e-15,
6.634372954330974,
0.5230199877562874
],
[
4.740434000000001,
3.7701350218765257,
-2.1766884482665687
],
[
4.7404340000000005,
2.8642379324544485,
1.6536685739860966
],
[
2.3702170000000002,
1.6070839669653179,
-0.9278503517751159
... | [
[
4.740434,
0,
2.9026786623346416e-16
],
[
2.540015262995908e-15,
6.634372954330974,
-3.830356973262093
],
[
0,
0,
7.66071406
]
] | [
62,
62,
62,
12,
12,
12,
49,
49,
49
] | [
1,
1,
1
] | -0.408213 | 0 | 0 | 189 | 189 | [
"In",
"Mg",
"Sm"
] |
mp-1222208 | mp-1222208 | Mg3(AlCu2)2 | # generated using pymatgen
data_Mg3(AlCu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09078060
_cell_length_b 5.09078060
_cell_length_c 12.26304055
_cell_angle_alpha 89.69648547
_cell_angle_beta 89.69648547
_cell_angle_gamma 60.05671458
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mg3(AlCu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81497000
_cell_length_b 5.09514400
_cell_length_c 12.26304055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35056916
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.360243730597061,
3.67635559673784,
5.661691957818966
],
[
1.277244357780224,
0.7382742929391418,
9.671971489933062
],
[
3.824811187652722,
2.210821882272835,
1.584890879356233
],
[
1.271383268245113,
0.7348864590403038,
6.655283407897343
],
[
3... | [
[
5.0907091722322715,
0,
0.026967407858154203
],
[
2.540917826609902,
4.411242055778144,
0.026967407858154203
],
[
0,
0,
12.26304055
]
] | [
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.217659 | 0 | 0 | 12 | 12 | [
"Al",
"Cu",
"Mg"
] |
mp-937760 | mp-937760 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52647511
_cell_length_b 4.17648825
_cell_length_c 2.46811822
_cell_angle_alpha 81.50442239
_cell_angle_beta 65.86095795
_cell_angle_gamma 32.63461966
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46807000
_cell_length_b 4.27493400
_cell_length_c 7.98002800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_ch... | [
[
2.3578741905283414,
1.4249779998713177,
0.7292453828682376
],
[
1.1789370952641707,
0.7124889999356588,
0.3646226914341188
]
] | [
[
2.357874189144228,
0,
0.7292453811271784
],
[
1.1789370966482842,
2.137466999806976,
0.36462269317517815
],
[
0,
0,
4.176488251966933
]
] | [
6,
6
] | [
1,
1,
1
] | 0.004171 | 0.4305 | 0.004171 | 69 | 69 | [
"C"
] |
mp-2858 | mp-2858 | ZrO2 | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26846000
_cell_length_b 5.23364900
_cell_length_c 5.41847594
_cell_angle_alpha 79.94515445
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23364900
_cell_length_b 5.26846000
_cell_length_c 5.41847594
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.05484555
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
1.4222034492808509,
0.2327605628,
0.8870902890996133
],
[
1.4222034492808506,
2.4014694372000003,
3.5963282590996135
],
[
3.731062352643379,
2.8669905627999994,
0.9084007630291323
],
[
3.7310623526433786,
5.0356994372,
3.617638733029133
],
[
4.83... | [
[
5.15326580192423,
0,
-0.9137469178712548
],
[
-3.2260013377179325e-16,
5.26846,
3.2260013377179325e-16
],
[
0,
0,
5.41847594
]
] | [
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.813617 | 3.5401 | 0 | 14 | 14 | [
"Zr",
"O"
] |
mp-1104502 | mp-1104502 | Bi(Mo3S4)2 | # generated using pymatgen
data_Bi(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57963277
_cell_length_b 6.57963277
_cell_length_c 6.57963309
_cell_angle_alpha 89.94960315
_cell_angle_beta 89.94960315
_cell_angle_gamma 89.94959452
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Bi(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30091246
_cell_length_b 9.30091246
_cell_length_c 11.40627865
_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
],
[
2.8924956582308012,
5.088058985456407,
3.8489884678327293
],
[
3.844509582727478,
2.8880222974406253,
5.093982810559227
],
[
5.091437922412259,
3.841969617070522,
2.8958794482631642
],
[
3.6929178540384635,
1.4915686976135416,
... | [
[
6.579630224734149,
0,
0.005787384792123405
],
[
0.005783287535114444,
6.57962768306995,
0.005787384792123405
],
[
0,
0,
6.57963309
]
] | [
83,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.886568 | 0 | 0.074679 | 148 | 148 | [
"Bi",
"Mo",
"S"
] |
mp-560723 | mp-560723 | Sr2CoMoO6 | # generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68906701
_cell_length_b 5.68906701
_cell_length_c 5.68906701
_cell_angle_alpha 122.41303088
_cell_angle_beta 122.41303088
_cell_angle_gamma 85.86897042
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48032400
_cell_length_b 5.48032400
_cell_length_c 8.33030800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.11262175956010267,
3.433794051763109,
0.20491341287105502
],
[
3.239370406247455,
1.1445980172543693,
0.2049134127430651
],
[
0,
0,
0
],
[
1.675996082903779,
2.289196034508739,
-2.63962009219294
],
[
0.890520406697928,
1.2163368425838044,
... | [
[
4.80274472959113,
0,
-2.63962009232093
],
[
-1.4507525637835732,
4.578392069017479,
-2.6396200920649497
],
[
0,
0,
5.68906701
]
] | [
38,
38,
27,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.450893 | 0.6185 | 0.027512 | 139 | 139 | [
"Co",
"Mo",
"O",
"Sr"
] |
mp-1189581 | mp-1189581 | Nd2Ge5Rh3 | # generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45333303
_cell_length_b 8.45333303
_cell_length_c 6.04838109
_cell_angle_alpha 69.68622570
_cell_angle_beta 69.68622570
_cell_angle_gamma 92.03292758
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74086200
_cell_length_b 12.16501200
_cell_length_c 6.04838109
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.99383591
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.6124245451172478,
4.644304320727824,
6.645403647755291
],
[
1.0818595376270128,
1.0540732684651466,
2.818171284103587
],
[
3.0443282068537867,
3.1575776856016744,
-0.5917054953801849
],
[
1.3500441241095256,
6.747808737864351,
3.23552686827152
],
... | [
[
5.672205063123364,
0,
-2.099762732250305
],
[
-3.2403014013868257,
7.801882006329497,
-0.29987214537458756
],
[
0,
0,
8.45333303
]
] | [
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.814764 | 0 | 0.002507 | 15 | 15 | [
"Ge",
"Nd",
"Rh"
] |
mp-22030 | mp-22030 | EuBO3 | # generated using pymatgen
data_EuBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37996600
_cell_length_b 6.58313330
_cell_length_c 6.59220846
_cell_angle_alpha 93.22435472
_cell_angle_beta 106.80096368
_cell_angle_gamma 106.13731336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37996600
_cell_length_b 6.58313330
_cell_length_c 6.59220846
_cell_angle_alpha 93.22435472
_cell_angle_beta 106.80096368
_cell_angle_gamma 106.13731336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0781178328839656,
5.082181296936271,
0.3520007227004861
],
[
3.006415148496145,
1.1714256540607648,
4.025817668216506
],
[
-0.29399100296942593,
1.6511836185204045,
2.005881150120418
],
[
4.3785239843495365,
4.602423332476632,
2.371937240796575
],
... | [
[
6.107634829355291,
0,
-1.8441157643711414
],
[
-2.0231018479751803,
6.253606950997036,
-0.37027430471186606
],
[
0,
0,
6.59220846
]
] | [
63,
63,
63,
63,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.097513 | 0 | 0 | 2 | 2 | [
"B",
"Eu",
"O"
] |
mp-865262 | mp-865262 | TmTaRu2 | # generated using pymatgen
data_TmTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60163597
_cell_length_b 4.60163597
_cell_length_c 4.60163597
_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_TmTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50769600
_cell_length_b 6.50769600
_cell_length_c 6.50769600
_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
],
[
2.656755765992164,
1.878610018089519,
4.601635969999999
],
[
3.985133648988246,
2.8179150271342794,
6.902453955
],
[
1.3283778829960815,
0.9393050090447581,
2.3008179849999983
]
] | [
[
3.985133648988247,
0,
2.3008179850000006
],
[
1.328377882996081,
3.757220036179039,
2.300817985000001
],
[
0,
0,
4.601635969999999
]
] | [
69,
73,
44,
44
] | [
1,
1,
1
] | -0.46204 | 0 | 0 | 225 | 225 | [
"Tm",
"Ta",
"Ru"
] |
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