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-561827 | mp-561827 | Cs3TlF6 | # generated using pymatgen
data_Cs3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19683251
_cell_length_b 7.19683251
_cell_length_c 7.19683251
_cell_angle_alpha 120.89329602
_cell_angle_beta 120.89329602
_cell_angle_gamma 88.45960655
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cs3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09944200
_cell_length_b 7.09944200
_cell_length_c 10.31375001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.095158630302425,
2.9239618442918305,
-3.501684712869113
],
[
0.05484704119916339,
4.385942766437745,
0.09673154185144686
],
[
4.135470219405686,
1.461980922145915,
0.09673154241032704
],
[
0,
0,
0
],
[
2.3009356288004725,
5.847923688583661,... | [
[
6.175781808508948,
0,
-3.501684712310232
],
[
-1.9854645479040989,
5.847923688583661,
-3.5016847134279945
],
[
0,
0,
7.19683251
]
] | [
55,
55,
55,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.644986 | 3.4382 | 0 | 139 | 139 | [
"Cs",
"Tl",
"F"
] |
mp-8601 | mp-8601 | Te4Mo3 | # generated using pymatgen
data_Te4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18115738
_cell_length_b 7.18115738
_cell_length_c 7.18115712
_cell_angle_alpha 92.11952458
_cell_angle_beta 92.11952458
_cell_angle_gamma 92.11953135
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34178561
_cell_length_b 10.34178561
_cell_length_c 11.96927734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9704302059319339,
2.0476146399328923,
1.8988545935236874
],
[
4.930212450102125,
5.123335584491773,
4.7511231454637395
],
[
6.263124032062623,
1.7312896836330711,
4.140257650800517
],
[
1.5622198085157237,
4.432328478965764,
6.105714770231493
],
[
... | [
[
7.176244382169913,
0,
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],
[
-0.2756017261358546,
7.170950224424666,
-0.265589690506287
],
[
0,
0,
7.18115712
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.494094 | 0.0139 | 0 | 148 | 148 | [
"Te",
"Mo"
] |
mp-866025 | mp-866025 | CsCr5Te8 | # generated using pymatgen
data_CsCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47315032
_cell_length_b 10.47315032
_cell_length_c 9.68912211
_cell_angle_alpha 76.20252937
_cell_angle_beta 76.20252937
_cell_angle_gamma 22.25826753
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.55239799
_cell_length_b 4.04307400
_cell_length_c 9.68912211
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.06729992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7562341360740314,
4.699277001254541,
-1.5455811140778581
],
[
1.3445668044496621,
0.10881645824104952,
6.8349162290761605
],
[
2.1679014676984005,
9.289737544268034,
0.5470718627681243
],
[
0.8706395370736109,
6.288835642590898,
4.425773626067948
],
... | [
[
3.9670425510133844,
0,
-0.780397820128493
],
[
-0.4545742788653216,
9.398554002509083,
-2.3107644080272234
],
[
0,
0,
10.47315032
]
] | [
55,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.569483 | 0 | 0 | 12 | 12 | [
"Cr",
"Cs",
"Te"
] |
mp-552016 | mp-552016 | YbBi2BrO4 | # generated using pymatgen
data_YbBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91922900
_cell_length_b 3.91922900
_cell_length_c 9.34643500
_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_YbBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91922900
_cell_length_b 3.91922900
_cell_length_c 9.34643500
_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
],
[
1.9596144999999998,
1.9596145,
6.89987478866
],
[
1.9596144999999998,
1.9596145,
2.44656021134
],
[
0,
0,
4.6732175
],
[
-1.1999178124938706e-16,
1.9596145,
1.405358005905
],
[
1.9596145,
0,
7.941076994095
]... | [
[
3.919229,
0,
2.399835624987741e-16
],
[
-2.399835624987741e-16,
3.919229,
2.399835624987741e-16
],
[
0,
0,
9.346435
]
] | [
70,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.046669 | 0 | 0.021477 | 123 | 123 | [
"Yb",
"Bi",
"Br",
"O"
] |
mp-776331 | mp-776331 | Zr5N5O2 | # generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52583513
_cell_length_b 5.52583513
_cell_length_c 9.25826218
_cell_angle_alpha 75.04193980
_cell_angle_beta 75.04193980
_cell_angle_gamma 32.74625665
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60348400
_cell_length_b 3.11537200
_cell_length_c 9.25826218
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.60606426
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.557685999505173,
3.8705258327073055,
-0.4228216238335275
],
[
-3.940369740829525e-17,
2.9971462476638506,
5.553632988363252
],
[
1.5576859995051737,
2.0305666849180293,
2.278332280658018
],
[
1.4952024409299383e-17,
1.062659487162202,
8.20276352279604
... | [
[
3.115371999010346,
0,
1.9076151733706558e-16
],
[
-1.557685999505173,
5.1062885000201925,
-1.4262839708309158
],
[
0,
0,
9.25826218
]
] | [
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.207413 | 0 | 0.05133 | 8 | 8 | [
"Zr",
"N",
"O"
] |
mp-638590 | mp-638590 | MnTl2GeTe4 | # generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02264963
_cell_length_b 7.02264963
_cell_length_c 7.02264963
_cell_angle_alpha 104.30758914
_cell_angle_beta 104.30758914
_cell_angle_gamma 120.38083796
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MnTl2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61740999
_cell_length_b 8.61740999
_cell_length_c 6.98218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.029159731155148,
7.704262551482844e-17,
1.7354888767492684
],
[
7.5728993273975345,
3.046714521401512,
7.850047006592245
],
[
4.5437395962423865,
3.046714521401512,
6.114558129842977
],
[
0,
0,
0
],
[
4.6237063841421575,
2.071150438219705,
... | [
[
6.058319462310297,
0,
3.4709777534985373
],
[
3.0291597301744764,
6.093429042803024,
1.7354888761874154
],
[
0,
0,
7.022649630000001
]
] | [
25,
81,
81,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.405533 | 0.2056 | 0.005333 | 121 | 121 | [
"Ge",
"Mn",
"Te",
"Tl"
] |
mp-12580 | mp-12580 | Li2CdSn | # generated using pymatgen
data_Li2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75926280
_cell_length_b 4.75926280
_cell_length_c 4.75926280
_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_Li2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73061400
_cell_length_b 6.73061400
_cell_length_c 6.73061400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.373880829362086,
0.971480450984129,
2.379631399999999
],
[
4.121642488086257,
2.9144413529523874,
7.138894200000001
],
[
0,
0,
0
],
[
2.7477616587241713,
1.942960901968259,
4.7592628
]
] | [
[
4.121642488086258,
0,
2.3796314000000005
],
[
1.373880829362086,
3.885921803936516,
2.3796314000000005
],
[
0,
0,
4.7592628
]
] | [
3,
3,
48,
50
] | [
1,
1,
1
] | -0.322649 | 0 | 0 | 225 | 225 | [
"Li",
"Cd",
"Sn"
] |
mp-19416 | mp-19416 | BaDy2NiO5 | # generated using pymatgen
data_BaDy2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79841623
_cell_length_b 5.81121601
_cell_length_c 6.68910509
_cell_angle_alpha 115.74580107
_cell_angle_beta 106.49463325
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaDy2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79841623
_cell_length_b 5.81121601
_cell_length_c 11.43583429
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.6799632875528663,
1.5372567270097048,
2.361423322874758
],
[
0.21466891011770686,
3.643431275986231,
0.7249454687814028
],
[
1.4473157251022828,
2.5903465918445594,
4.887735489017778
],
[
3.2683644537963064,
2.5903465918445594,... | [
[
3.642097457388047,
0,
-1.0784674159263858
],
[
-0.7474660071834813,
5.180693183689119,
-2.524271027338904
],
[
0,
0,
6.689104710650423
]
] | [
56,
66,
66,
28,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.128584 | 0 | 0.00611 | 71 | 71 | [
"Ba",
"Dy",
"Ni",
"O"
] |
mp-756402 | mp-756402 | YHO2 | # generated using pymatgen
data_YHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55812900
_cell_length_b 4.92174300
_cell_length_c 11.21878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55812900
_cell_length_b 4.92174300
_cell_length_c 11.21878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0.88953225,
0.30171761112900003,
9.600325996597
],
[
0.8895322499999999,
2.1591538888710002,
3.9909354965970003
],
[
2.66859675,
2.762589111129,
7.2278455034030005
],
[
2.6685967499999994,
4.620025388871,
1.6184550034030005
],
[
0.88953225,
0... | [
[
3.558129,
0,
2.1787256454016865e-16
],
[
-3.013698405587946e-16,
4.921743,
3.013698405587946e-16
],
[
0,
0,
11.218781
]
] | [
39,
39,
39,
39,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.956658 | 4.6435 | 0.020031 | 62 | 62 | [
"H",
"O",
"Y"
] |
mp-24328 | mp-24328 | RbHCO2 | # generated using pymatgen
data_RbHCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72613800
_cell_length_b 7.50851200
_cell_length_c 9.38712000
_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_RbHCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72613800
_cell_length_b 7.50851200
_cell_length_c 9.38712000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.436331217839999,
3.754256,
2.3467800000000003
],
[
0.28980678216,
0,
7.04034
],
[
0.2898067821599998,
3.754256,
7.04034
],
[
4.436331217839999,
0,
2.3467800000000003
],
[
2.069972825791999,
5.631384,
0.26252958504000046
],
[
2.0... | [
[
4.726138,
0,
2.893924887014337e-16
],
[
-4.597637593579745e-16,
7.508512,
4.597637593579745e-16
],
[
0,
0,
9.38712
]
] | [
37,
37,
37,
37,
1,
1,
1,
1,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.563346 | 4.4378 | 0.079082 | 57 | 57 | [
"C",
"H",
"O",
"Rb"
] |
mp-11819 | mp-11819 | BaSnHg | # generated using pymatgen
data_BaSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01233933
_cell_length_b 5.01233933
_cell_length_c 9.71479900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999117
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01233933
_cell_length_b 5.01233933
_cell_length_c 9.71479900
_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,
4.8573995
],
[
0,
0,
0
],
[
-5.171907347594299e-16,
2.8938753327011537,
7.28609925
],
[
2.506169999486937,
1.4469376663505769,
2.428699750000002
],
[
2.506169999486937,
1.4469376663505769,
7.28609925
],
[
-5.171907347594299e... | [
[
5.012339998973874,
0,
1.419880361621166e-15
],
[
-2.506169999486938,
4.340812999051732,
3.0691726583624444e-16
],
[
0,
0,
9.714799
]
] | [
56,
56,
50,
50,
80,
80
] | [
1,
1,
1
] | -0.57668 | 0 | 0 | 194 | 194 | [
"Ba",
"Sn",
"Hg"
] |
mp-1228856 | mp-1228856 | AlPPd4 | # generated using pymatgen
data_AlPPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46437900
_cell_length_b 6.66086000
_cell_length_c 11.52042279
_cell_angle_alpha 89.89650827
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlPPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66086000
_cell_length_b 3.46437900
_cell_length_c 11.52042279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10349173
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.0481882273688993e-16,
3.3449452181558432,
1.9234319322078157
],
[
-2.0326243134821661e-16,
3.3195274178601673,
9.617749677501529
],
[
-5.775288800737508e-19,
0.009431762373867288,
3.826352659698155
],
[
1.7321895,
0.010917131730768704,
0.0066785236972... | [
[
3.464379,
0,
2.1213203266916541e-16
],
[
-4.0785937858315735e-16,
6.6608491340870675,
0.012031314622159001
],
[
0,
0,
11.52042279
]
] | [
13,
13,
13,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.662257 | 0 | 0 | 6 | 6 | [
"Al",
"P",
"Pd"
] |
mp-755622 | mp-755622 | V2CoO6 | # generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88740565
_cell_length_b 6.82077868
_cell_length_c 6.82143794
_cell_angle_alpha 96.50678346
_cell_angle_beta 74.33752988
_cell_angle_gamma 105.67055924
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17841406
_cell_length_b 9.08349943
_cell_length_c 5.88740565
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.21901506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7357551264918605,
1.3470553379794263,
3.186412522225979
],
[
4.876634120284364,
2.538398080804815,
2.8856208652880717
],
[
2.487179917500167,
4.022565533288479,
6.3006104158782055
],
[
5.63051601170079,
5.211638164542499,
5.997498909865362
],
[
... | [
[
5.668799146146696,
0,
1.5894217590993291
],
[
1.6966610790805579,
6.561016102222113,
0.7729364079003315
],
[
0,
0,
6.82143794
]
] | [
23,
23,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.12496 | 2.0286 | 0 | 15 | 15 | [
"Co",
"O",
"V"
] |
mp-862686 | mp-862686 | LiAc2Ru | # generated using pymatgen
data_LiAc2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35979303
_cell_length_b 5.35979303
_cell_length_c 5.35979303
_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_LiAc2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57989199
_cell_length_b 7.57989199
_cell_length_c 7.57989199
_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
],
[
4.64171692300677,
3.2821895126064424,
8.039689545
],
[
1.5472389743355899,
1.0940631708688142,
2.679896514999999
],
[
3.09447794867118,
2.188126341737628,
5.35979303
]
] | [
[
4.64171692300677,
0,
2.6798965150000007
],
[
1.547238974335589,
4.376252683475257,
2.6798965150000003
],
[
0,
0,
5.35979303
]
] | [
3,
89,
89,
44
] | [
1,
1,
1
] | -0.015187 | 0 | 0 | 225 | 225 | [
"Ac",
"Li",
"Ru"
] |
mp-1184062 | mp-1184062 | Dy2TlZn | # generated using pymatgen
data_Dy2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22078574
_cell_length_b 5.22078574
_cell_length_c 5.22078574
_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_Dy2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38330600
_cell_length_b 7.38330600
_cell_length_c 7.38330600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5071110261851797,
1.0656884266165567,
2.61039287
],
[
4.521333078555539,
3.19706527984967,
7.83117861
],
[
3.01422205237036,
2.131376853233114,
5.22078574
],
[
0,
0,
0
]
] | [
[
4.521333078555539,
0,
2.6103928700000005
],
[
1.5071110261851797,
4.262753706466227,
2.61039287
],
[
0,
0,
5.220785739999999
]
] | [
66,
66,
81,
30
] | [
1,
1,
1
] | -0.333231 | 0 | 0.00588 | 225 | 225 | [
"Dy",
"Tl",
"Zn"
] |
mp-28781 | mp-28781 | PrZr3F15 | # generated using pymatgen
data_PrZr3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52251867
_cell_length_b 7.52251867
_cell_length_c 7.52251891
_cell_angle_alpha 112.67178124
_cell_angle_beta 112.67178124
_cell_angle_gamma 112.67178912
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_PrZr3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52200781
_cell_length_b 12.52200781
_cell_length_c 6.23639004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.0332581974412425,
2.3879479006660255e-16,
6.65033502923304
],
[
-0.4241324820941501,
2.6995820582165666,
-1.4998021945022164
],
[
0.8679963142177557,
4.714556990466087e-16,
2.993930639235016
],
[
2.572637148406852,
3.5614217551315615,
1.399765398323831... | [
[
5.993539063248373,
0,
-1.7233833656734816
],
[
-2.996768813314129,
6.261003813348127,
-2.8995680832300916
],
[
0,
0,
7.522518670000001
]
] | [
59,
40,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.10618 | 5.7458 | 0.004632 | 160 | 160 | [
"F",
"Pr",
"Zr"
] |
mp-1247102 | mp-1247102 | Mg2Cr3NiS8 | # generated using pymatgen
data_Mg2Cr3NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16646303
_cell_length_b 7.16586040
_cell_length_c 7.18333441
_cell_angle_alpha 59.95744222
_cell_angle_beta 59.94300775
_cell_angle_gamma 60.13160649
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2Cr3NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17520495
_cell_length_b 7.17520495
_cell_length_c 17.56605299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-1.7966931385292035,
3.8142295888085784,
3.5943970515360046
],
[
5.379949034301334,
1.265044170840089,
-0.020311454644501084
],
[
1.7917533255262232,
2.539250875090845,
5.371214521229629
],
[
1.7915562863278913,
2.5395810107181718,
1.7870824640273675
]... | [
[
7.165808360006097,
0,
-0.027309704408577603
],
[
-3.582588309701023,
5.079009651146809,
-3.567480108859463
],
[
0,
0,
7.168732004053855
]
] | [
12,
12,
24,
24,
24,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.088244 | 0 | 0.049789 | 166 | 166 | [
"Cr",
"Mg",
"Ni",
"S"
] |
mp-1221505 | mp-1221505 | MnZnTe2 | # generated using pymatgen
data_MnZnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66452850
_cell_length_b 7.66452850
_cell_length_c 7.66452865
_cell_angle_alpha 33.67846304
_cell_angle_beta 33.67846304
_cell_angle_gamma 33.67846324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44063201
_cell_length_b 4.44063201
_cell_length_c 21.66904112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.0009765446371975859,
0.0005982717312631692,
7.661302164081714
],
[
3.0902136977891534,
1.8931930282828522,
5.119046819551301
],
[
0.7796040149212323,
0.47761774110513366,
5.088731005765765
],
[
3.855033568582685,
2.3617533897602545,
2.5920957216242932
... | [
[
4.250223745213891,
0,
1.2863944994092285
],
[
1.9304385155303239,
3.786529944703603,
1.2863944994092285
],
[
0,
0,
7.66452865
]
] | [
25,
30,
52,
52
] | [
1,
1,
1
] | -0.479026 | 0.1643 | 0.026082 | 160 | 160 | [
"Mn",
"Te",
"Zn"
] |
mp-772309 | mp-772309 | Li3Ti(CuO2)4 | # generated using pymatgen
data_Li3Ti(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17992750
_cell_length_b 6.17992750
_cell_length_c 5.66437222
_cell_angle_alpha 64.18872388
_cell_angle_beta 64.18872388
_cell_angle_gamma 55.57261233
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Ti(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93467000
_cell_length_b 5.76185800
_cell_length_c 5.66437222
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.48250679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
-0.6495662266966791,
2.4645728081341693,
1.7469460686737759
],
[
2.54962767627848,
0,
-1.2331572787084908
],
[
5.09925535255696,
0,
0.6236491925830188
],
[
4.449689125860281,
2.4645728081341693,
-3.809332238743206
],
[
1.9000614495818011,
2.4... | [
[
5.09925535255696,
0,
-2.4663145574169816
],
[
-1.2991324533933584,
4.929145616268339,
-2.686035362652449
],
[
0,
0,
6.179927500000001
]
] | [
3,
3,
3,
22,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.771613 | 0 | 0.062813 | 12 | 12 | [
"Cu",
"Li",
"O",
"Ti"
] |
mp-983609 | mp-983609 | MgIn5 | # generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08603115
_cell_length_b 9.08603115
_cell_length_c 5.51027900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.10199739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29569000
_cell_length_b 17.87070999
_cell_length_c 5.51027900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.71951338054324,
2.7551394999999994,
3.9015244054874567
],
[
3.239814793621533,
3.137686938111585e-32,
8.481698413319931
],
[
2.1697022719020618,
3.137686938111585e-32,
2.6790681454102083
],
[
1.0755347760590888,
5.510279,
5.832032163983977
],
[
... | [
[
3.2410366644440285,
0,
-0.5977072048091799
],
[
2.109648170175449e-15,
5.510279,
3.374072769879439e-16
],
[
0,
0,
9.086031149999998
]
] | [
12,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | 0.036444 | 0 | 0.068048 | 38 | 38 | [
"In",
"Mg"
] |
mp-1216812 | mp-1216812 | U2CuSi3 | # generated using pymatgen
data_U2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47205542
_cell_length_b 7.47205542
_cell_length_c 7.47205542
_cell_angle_alpha 149.30689872
_cell_angle_beta 148.97805219
_cell_angle_gamma 44.20221265
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95505800
_cell_length_b 3.99639800
_cell_length_c 13.84603799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0630393920137315,
3.3405118702636467,
3.6888957689266606
],
[
0.31992150155868404,
2.4286694159357136,
1.1657141168699747
],
[
2.0468483884506705,
0.15249977580656282,
-0.013850665082475094
],
[
1.0293478646764853,
1.122593711836572,
3.750686753828278
... | [
[
3.8140313611146897,
0,
-1.0467323171525653
],
[
-0.29330452139049257,
3.8396599895904227,
-1.0687284864950355
],
[
0,
0,
7.472055420000001
]
] | [
92,
92,
29,
14,
14,
14
] | [
1,
1,
1
] | -0.235603 | 0 | 0.030376 | 44 | 44 | [
"Cu",
"Si",
"U"
] |
mp-1185905 | mp-1185905 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05149701
_cell_length_b 6.05149701
_cell_length_c 8.17240126
_cell_angle_alpha 69.57215617
_cell_angle_beta 69.57215617
_cell_angle_gamma 32.95902209
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.60581800
_cell_length_b 3.43328600
_cell_length_c 8.17240126
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.34478142
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7166430004110715,
3.3065158529605556,
1.6567618544319787
],
[
5.911817082808888e-18,
2.098354396384056,
4.4035005704229135
],
[
1.716643000411071,
3.8843289118369912,
6.3828237735874565
],
[
-3.635797297111442e-16,
1.52054133750762,
-0.3225613487325622... | [
[
3.4332860008221435,
0,
2.1022813557321277e-16
],
[
-1.7166430004110718,
5.404870249344612,
-2.1121388351451067
],
[
0,
0,
8.17240126
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.022481 | 0 | 0.040726 | 12 | 12 | [
"In",
"Mg"
] |
mp-1958 | mp-1958 | SrTe | # generated using pymatgen
data_SrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75469065
_cell_length_b 4.75469065
_cell_length_c 4.75469065
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72414800
_cell_length_b 6.72414800
_cell_length_c 6.72414800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | [
[
0,
0,
0
],
[
2.745121926690897,
1.9410943295470127,
4.754690649999999
]
] | [
[
4.117682890036345,
0,
2.3773453249999994
],
[
1.3725609633454472,
3.882188659094026,
2.377345325
],
[
0,
0,
4.754690649999999
]
] | [
38,
52
] | [
1,
1,
1
] | -1.954096 | 2.0435 | 0 | 225 | 225 | [
"Sr",
"Te"
] |
mp-1224360 | mp-1224360 | HfNb2VC4 | # generated using pymatgen
data_HfNb2VC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43246514
_cell_length_b 10.43246514
_cell_length_c 10.43246505
_cell_angle_alpha 17.41386407
_cell_angle_beta 17.41386407
_cell_angle_gamma 17.41386529
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_HfNb2VC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15854188
_cell_length_b 3.15854188
_cell_length_c 30.81554469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.013972324230733158,
0.008193065273519842,
10.341229324394718
],
[
2.309503919097283,
1.3542425759770003,
5.784456560485944
],
[
1.1555163251409115,
0.6775694952507196,
2.8872371672193373
],
[
3.4927139763350254,
2.048051069907526,
8.49086069657543
],... | [
[
3.122141416277949,
0,
0.478141272159681
],
[
1.5244579288278557,
2.7246642080212307,
0.47814127215968094
],
[
0,
0,
10.43246505
]
] | [
72,
41,
41,
23,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.537381 | 0 | 0.075977 | 160 | 160 | [
"C",
"Hf",
"Nb",
"V"
] |
mp-759901 | mp-759901 | Li3CuF6 | # generated using pymatgen
data_Li3CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20453800
_cell_length_b 5.03640800
_cell_length_c 9.04445746
_cell_angle_alpha 56.66271300
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3CuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03640800
_cell_length_b 5.20453800
_cell_length_c 9.04445746
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.33728700
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.560578720677936,
4.962938141502,
5.745615171639079
],
[
2.5181083059891236,
2.602269,
7.578431394587436
],
[
2.4756378913003103,
0.241599858498,
1.8547694670044343
],
[
0.04247041468881194,
2.8438688584980003,
1.9454228523173225
],
[
-3.1868604... | [
[
5.036216611978247,
0,
0.04390648811215591
],
[
-3.186860401370384e-16,
5.204538,
3.186860401370384e-16
],
[
0,
0,
7.556478150531357
]
] | [
3,
3,
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.588849 | 0.8084 | 0.022638 | 14 | 14 | [
"Cu",
"F",
"Li"
] |
mp-1188985 | mp-1188985 | PrMn7O12 | # generated using pymatgen
data_PrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54894233
_cell_length_b 6.54894233
_cell_length_c 7.57611369
_cell_angle_alpha 54.92291620
_cell_angle_beta 54.92291620
_cell_angle_gamma 70.42794674
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70102800
_cell_length_b 7.55265400
_cell_length_c 7.57611369
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.70014646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-1.5412937879378241,
2.6743761948161224,
2.195791449299424
],
[
0.010275091768662379,
5.348752389632244,
0.027614431819516474
],
[
1.5515688797064864,
2.674376194816122,
4.409074509508492
],
[
0.010275091768662037,
5.348752389632... | [
[
6.185725335288621,
0,
-2.1506854065702634
],
[
-3.0825875758756482,
5.348752389632245,
-2.1856686283895512
],
[
0,
0,
6.577251526988399
]
] | [
59,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.235313 | 1.0314 | 0.024852 | 12 | 12 | [
"Mn",
"O",
"Pr"
] |
mp-1207413 | mp-1207413 | Zr5Sn3C | # generated using pymatgen
data_Zr5Sn3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50811052
_cell_length_b 8.50811052
_cell_length_c 5.86739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zr5Sn3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50811052
_cell_length_b 8.50811052
_cell_length_c 5.86739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.933695000000002,
4.912159698549446,
3.4722011602904847e-7
],
[
2.933695000000001,
2.456079849274723,
4.254055433610059
],
[
9.403270432998424e-16,
2.456079849274723,
4.254055433610059
],
[
5.867390000000002,
4.912159698549446,
3.472201164731377e-7
],... | [
[
5.86739,
0,
3.5927401914245947e-16
],
[
2.820981129899527e-15,
7.368239547824168,
-4.254054739169825
],
[
0,
0,
8.50811052
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
6,
6
] | [
1,
1,
1
] | -0.676161 | 0 | 0 | 193 | 193 | [
"C",
"Sn",
"Zr"
] |
mp-1208676 | mp-1208676 | SrBrCl | # generated using pymatgen
data_SrBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83463800
_cell_length_b 7.73222800
_cell_length_c 10.07319500
_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_SrBrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83463800
_cell_length_b 7.73222800
_cell_length_c 10.07319500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2086594999999996,
5.61870079848,
9.249096843855002
],
[
3.6259785,
2.11352720152,
0.8240981561450003
],
[
3.6259784999999995,
5.979641201520001,
4.212499343855001
],
[
1.2086595,
1.75258679848,
5.860695656145
],
[
1.2086594999999998,
4.9197... | [
[
4.834638,
0,
2.9603619758680805e-16
],
[
-4.73462413523877e-16,
7.732228,
4.73462413523877e-16
],
[
0,
0,
10.073195
]
] | [
38,
38,
38,
38,
35,
35,
35,
35,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.662977 | 4.734 | 0.036888 | 62 | 62 | [
"Br",
"Cl",
"Sr"
] |
mp-864921 | mp-864921 | MgZrIr2 | # generated using pymatgen
data_MgZrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55218941
_cell_length_b 4.55218941
_cell_length_c 4.55218941
_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_MgZrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43776800
_cell_length_b 6.43776800
_cell_length_c 6.43776800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6282077812656635,
1.8584235445002015,
4.5521894099999995
],
[
0,
0,
0
],
[
3.9423116718984947,
2.7876353167503023,
6.828284115000001
],
[
1.3141038906328315,
0.9292117722501003,
2.2760947049999993
]
] | [
[
3.9423116718984956,
0,
2.2760947050000007
],
[
1.314103890632831,
3.716847089000403,
2.2760947050000007
],
[
0,
0,
4.55218941
]
] | [
12,
40,
77,
77
] | [
1,
1,
1
] | -0.752022 | 0 | 0 | 225 | 225 | [
"Mg",
"Zr",
"Ir"
] |
mp-556892 | mp-556892 | InBiO3 | # generated using pymatgen
data_InBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71046200
_cell_length_b 6.05481900
_cell_length_c 8.41845500
_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_InBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71046200
_cell_length_b 6.05481900
_cell_length_c 8.41845500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.70766387362,
3.030933404658,
4.3371627606350005
],
[
0.0027981263799998148,
3.023885595342,
0.1279352606350002
],
[
2.8524328736199993,
6.051295095342001,
0.12793526063500055
],
[
2.85802912638,
0.0035239046580000004,
4.3371627606350005
],
[
5.... | [
[
5.710462,
0,
3.496649504976296e-16
],
[
-3.7075073538832893e-16,
6.054819,
3.7075073538832893e-16
],
[
0,
0,
8.418455
]
] | [
49,
49,
49,
49,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.790452 | 2.755 | 0.028943 | 33 | 33 | [
"Bi",
"In",
"O"
] |
mp-1186546 | mp-1186546 | Pm3Zn | # generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03036552
_cell_length_b 7.03036552
_cell_length_c 5.33851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03036552
_cell_length_b 7.03036552
_cell_length_c 5.33851900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.003889250000002,
5.013682938387646,
-1.6535880623286603
],
[
4.003889250000001,
2.1495849530357054,
-1.6920317736406253e-7
],
[
4.003889250000002,
5.013682938387644,
1.6535872730311012
],
[
1.334629750000001,
1.0747924765178536,
5.1687703430782905
],... | [
[
5.338519,
0,
3.2689001027686643e-16
],
[
2.331014639769346e-15,
6.088475414905498,
-3.515183239250369
],
[
0,
0,
7.03036552
]
] | [
61,
61,
61,
61,
61,
61,
30,
30
] | [
1,
1,
1
] | -0.043666 | 0 | 0.063399 | 194 | 194 | [
"Pm",
"Zn"
] |
mp-950217 | mp-950217 | BiI4 | # generated using pymatgen
data_BiI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22145818
_cell_length_b 9.22145818
_cell_length_c 9.22145818
_cell_angle_alpha 123.65831244
_cell_angle_beta 120.87615029
_cell_angle_gamma 86.13401406
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BiI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70694200
_cell_length_b 9.09907000
_cell_length_c 13.47357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.837775392534278,
0,
2.5554457102099826
],
[
-2.4041223820683952,
7.540608396888754,
0.12157600867690821
],
[
4.561396279173481,
5.826680892534718,
-6.487691910393706
],
[
-0.2526324177136682,
5.826680892534719,
-3.909576322994523
],
[
0.2566705... | [
[
7.675550785068556,
0,
-4.110566759580036
],
[
-2.4041223820683957,
7.540608396888754,
-4.489153081323092
],
[
0,
0,
9.22145818
]
] | [
83,
83,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.565526 | 0.4677 | 0.047584 | 74 | 74 | [
"Bi",
"I"
] |
mp-20031 | mp-20031 | NdCoO3 | # generated using pymatgen
data_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80194500
_cell_length_b 3.80194500
_cell_length_c 3.80194500
_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_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80194500
_cell_length_b 3.80194500
_cell_length_c 3.80194500
_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
],
[
1.9009724999999997,
1.9009725,
1.9009725000000002
],
[
-1.164009943696071e-16,
1.9009725,
1.9009725000000002
],
[
1.9009725,
0,
1.9009725000000002
],
[
1.9009724999999997,
1.9009725,
2.328019887392142e-16
]
] | [
[
3.801945,
0,
2.328019887392142e-16
],
[
-2.328019887392142e-16,
3.801945,
2.328019887392142e-16
],
[
0,
0,
3.801945
]
] | [
60,
27,
8,
8,
8
] | [
1,
1,
1
] | -2.447831 | 0.0004 | 0.078159 | 221 | 221 | [
"Co",
"Nd",
"O"
] |
mp-867761 | mp-867761 | Sc2CoRu | # generated using pymatgen
data_Sc2CoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48810998
_cell_length_b 4.48810998
_cell_length_c 4.48810998
_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_Sc2CoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34714600
_cell_length_b 6.34714600
_cell_length_c 6.34714600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8868172576584685,
2.7483948401232032,
6.7321649699999995
],
[
1.2956057525528226,
0.9161316133744011,
2.2440549899999995
],
[
2.591211505105646,
1.8322632267488017,
4.488109979999999
],
[
0,
0,
0
]
] | [
[
3.886817257658469,
0,
2.2440549899999995
],
[
1.2956057525528217,
3.6645264534976043,
2.24405499
],
[
0,
0,
4.488109979999999
]
] | [
21,
21,
27,
44
] | [
1,
1,
1
] | -0.47758 | 0 | 0 | 225 | 225 | [
"Sc",
"Co",
"Ru"
] |
mp-1104034 | mp-1104034 | Ni(CO2)2 | # generated using pymatgen
data_Ni(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72031006
_cell_length_b 5.08677100
_cell_length_c 5.36429482
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.96935427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ni(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36429482
_cell_length_b 5.08677100
_cell_length_c 6.04696782
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.18558577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5433855,
2.450846735866798,
1.7705381219718777
],
[
0,
0,
0
],
[
1.9304957225229995,
4.685764070916789,
0.26683505364840376
],
[
4.473881222523,
2.6667761366836062,
-0.6755307477327723
],
[
3.1562752774770004,
0.21592940081680873,
3.274... | [
[
5.086771,
0,
3.1147489115727903e-16
],
[
-3.0014216102800127e-16,
4.901693471733596,
-2.179233816056246
],
[
0,
0,
5.720310060000001
]
] | [
28,
28,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.485387 | 3.2399 | 0.076111 | 14 | 14 | [
"C",
"Ni",
"O"
] |
mp-5777 | mp-5777 | BaTiO3 | # generated using pymatgen
data_BaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12278815
_cell_length_b 4.12278815
_cell_length_c 3.98753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.48824126
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80560799
_cell_length_b 5.85529199
_cell_length_c 3.98753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.5055081014523467e-16,
4.091805250618839,
4.126822642421406
],
[
1.9937654999999996,
1.9602568725455172,
1.9770326179036863
],
[
1.9937655,
0.11136483281962449,
2.1019713239072746
],
[
1.9937654999999999,
2.10094603275736,
0.12927234800433948
],
[
... | [
[
3.987531,
0,
2.4416585378254223e-16
],
[
-2.5243879992991053e-16,
4.122638463688768,
0.0351315740374822
],
[
0,
0,
4.12278815
]
] | [
56,
22,
8,
8,
8
] | [
1,
1,
1
] | -3.491765 | 2.3733 | 0.000473 | 38 | 38 | [
"Ba",
"Ti",
"O"
] |
mp-1206813 | mp-1206813 | Er2MgSi2 | # generated using pymatgen
data_Er2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10205000
_cell_length_b 7.10205000
_cell_length_c 4.19870400
_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_Er2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10205000
_cell_length_b 7.10205000
_cell_length_c 4.19870400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0993519999999997,
4.82090705025,
1.2698820502500003
],
[
2.099352,
2.28114294975,
5.832167949750001
],
[
2.0993519999999997,
1.26988205025,
2.2811429497500004
],
[
2.099351999999999,
5.832167949750001,
4.820907050250001
],
[
0,
0,
0
]... | [
[
4.198704,
0,
2.5709647070835945e-16
],
[
-4.34875139994223e-16,
7.10205,
4.34875139994223e-16
],
[
0,
0,
7.10205
]
] | [
68,
68,
68,
68,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.677711 | 0 | 0 | 127 | 127 | [
"Er",
"Mg",
"Si"
] |
mp-29821 | mp-29821 | Gd4B3C4 | # generated using pymatgen
data_Gd4B3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61633700
_cell_length_b 3.66670821
_cell_length_c 12.00648861
_cell_angle_alpha 92.63755921
_cell_angle_beta 98.29641162
_cell_angle_gamma 90.18544904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd4B3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61633700
_cell_length_b 3.66670821
_cell_length_c 12.00648861
_cell_angle_alpha 92.63755921
_cell_angle_beta 98.29641162
_cell_angle_gamma 90.18544904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7126283658519045,
3.576894832777195,
3.9188626412449015
],
[
2.8292646985992005,
0.08574608656266547,
7.397075439543016
],
[
2.15088134509307,
1.6322815641902442,
1.2484601920940812
],
[
1.3910117193580347,
2.030359355149616,
10.067477888693837
],
... | [
[
3.5784914113553112,
0,
-0.5218165543802467
],
[
-0.036598346904206124,
3.6626409193398604,
-0.16873397483183541
],
[
0,
0,
12.00648861
]
] | [
64,
64,
64,
64,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.413861 | 0 | 0 | 2 | 2 | [
"B",
"C",
"Gd"
] |
mp-780636 | mp-780636 | Mn3O5F | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55773300
_cell_length_b 5.44883251
_cell_length_c 7.53482445
_cell_angle_alpha 86.29191848
_cell_angle_beta 88.59193091
_cell_angle_gamma 87.89712142
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55773300
_cell_length_b 5.44883251
_cell_length_c 7.53482445
_cell_angle_alpha 86.29191848
_cell_angle_beta 88.59193091
_cell_angle_gamma 87.89712142
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2859771298187166,
0.8804043223241754,
6.385029253460508
],
[
2.3738470925300157,
2.717028942586459,
3.9996070821107477
],
[
2.461717055241315,
4.5536535628487425,
1.614184910760988
],
[
0,
0,
3.767412225
],
[
4.526212863283003,
1.7949671325... | [
[
4.556356742523193,
0,
0.11199702742675646
],
[
0.19133744253683815,
5.434057885172918,
0.35239268679473895
],
[
0,
0,
7.53482445
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.936934 | 0 | 0.062645 | 2 | 2 | [
"F",
"Mn",
"O"
] |
mp-5505 | mp-5505 | U2TeN2 | # generated using pymatgen
data_U2TeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89568294
_cell_length_b 6.89568294
_cell_length_c 6.89568294
_cell_angle_alpha 147.31731160
_cell_angle_beta 147.31731160
_cell_angle_gamma 46.89417925
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2TeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88032800
_cell_length_b 3.88032800
_cell_length_c 12.65258401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1592771562751218,
1.26361661861223,
3.953825501224857
],
[
2.2441852553928863,
2.4461706750702055,
0.7583252876402825
],
[
0,
0,
0
],
[
2.7126518580743255,
0.9274468234206088,
2.3560753944265818
],
[
0.6908105535936823,
2.782340470261828,
... | [
[
3.723572510314647,
0,
-1.0917660755794063
],
[
-0.32011009864663953,
3.7097872936824374,
-1.0917660755554526
],
[
0,
0,
6.8956829399999995
]
] | [
92,
92,
52,
7,
7
] | [
1,
1,
1
] | -1.572275 | 0 | 0 | 139 | 139 | [
"U",
"Te",
"N"
] |
mp-34465 | mp-34465 | Li2HN | # generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66859666
_cell_length_b 3.66859666
_cell_length_c 3.66859666
_cell_angle_alpha 123.81351241
_cell_angle_beta 122.19190558
_cell_angle_gamma 84.87963608
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45514200
_cell_length_b 3.54639000
_cell_length_c 5.41475000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.0623837344167466,
0.8421776257772187,
0.3566983441506272
],
[
-0.06366370960773307,
2.1245423241205144,
0.04243168815161975
],
[
1.4091845392585247,
2.9667199498977332,
0.7138233352560541
],
[
0.1876541502790189,
7.573751890738083e-19,
-0.1001695501147... | [
[
3.0480654638027924,
0,
-1.6270535225336833
],
[
-0.9149989056112066,
2.9667199498977332,
-1.714127116223264
],
[
0,
0,
3.66859666
]
] | [
3,
3,
1,
7
] | [
1,
1,
1
] | -0.519059 | 2.7785 | 0.06457 | 44 | 44 | [
"H",
"Li",
"N"
] |
mp-10677 | mp-10677 | CaPAu | # generated using pymatgen
data_CaPAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30065570
_cell_length_b 4.30065570
_cell_length_c 7.98791800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999535
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30065570
_cell_length_b 4.30065570
_cell_length_c 7.98791800
_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,
3.993959
],
[
0,
0,
0
],
[
-8.514137551542218e-17,
2.4829846679149306,
5.9909385
],
[
2.1503280011352004,
1.2414923339574653,
1.9969795000000008
],
[
2.1503280011352004,
1.2414923339574653,
5.9909385
],
[
-8.514137551542218e... | [
[
4.300656002270401,
0,
1.2182766933133106e-15
],
[
-2.1503280011352004,
3.7244770018723954,
2.63339211861991e-16
],
[
0,
0,
7.987918
]
] | [
20,
20,
15,
15,
79,
79
] | [
1,
1,
1
] | -0.88054 | 0 | 0 | 194 | 194 | [
"Ca",
"P",
"Au"
] |
mp-865641 | mp-865641 | Y2NiRu | # generated using pymatgen
data_Y2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83721284
_cell_length_b 4.83721284
_cell_length_c 4.83721284
_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_Y2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84085200
_cell_length_b 6.84085200
_cell_length_c 6.84085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.189149202952272,
2.962175808809771,
7.255819260000001
],
[
1.3963830676507567,
0.9873919362699226,
2.41860642
],
[
2.7927661353015147,
1.9747838725398466,
4.83721284
],
[
0,
0,
0
]
] | [
[
4.1891492029522714,
0,
2.4186064200000006
],
[
1.3963830676507574,
3.9495677450796958,
2.4186064200000006
],
[
0,
0,
4.83721284
]
] | [
39,
39,
28,
44
] | [
1,
1,
1
] | -0.361185 | 0 | 0.016107 | 225 | 225 | [
"Y",
"Ni",
"Ru"
] |
mp-28420 | mp-28420 | SrH4O3 | # generated using pymatgen
data_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68772300
_cell_length_b 6.23050600
_cell_length_c 6.76900500
_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_SrH4O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68772300
_cell_length_b 6.23050600
_cell_length_c 6.76900500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.3894141999569024e-16,
3.902209521342,
5.0693619965400005
],
[
-1.4256704150272868e-16,
2.328296478658,
1.6848594965400001
],
[
1.8438614999999998,
1.84528896202,
4.0213304904000005
],
[
1.8438614999999998,
4.3852170379799995,
0.6368279904000004
],
... | [
[
3.687723,
0,
2.2580790840460376e-16
],
[
-3.8150846149841895e-16,
6.230506,
3.8150846149841895e-16
],
[
0,
0,
6.769005
]
] | [
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.800051 | 4.3371 | 0.00317 | 26 | 26 | [
"H",
"O",
"Sr"
] |
mp-1223056 | mp-1223056 | La2Ti2ZnO8 | # generated using pymatgen
data_La2Ti2ZnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72331200
_cell_length_b 3.72331200
_cell_length_c 12.78626200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2Ti2ZnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72331200
_cell_length_b 3.72331200
_cell_length_c 12.78626200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.1399355307567325e-16,
1.861656,
4.937913735518
],
[
1.861656,
0,
7.848348264482
],
[
-1.1399355307567325e-16,
1.861656,
10.104496980644
],
[
1.861656,
0,
2.6817650193560003
],
[
1.8616559999999998,
1.861656,
2.279871061513465e-16
],
... | [
[
3.723312,
0,
2.279871061513465e-16
],
[
-2.279871061513465e-16,
3.723312,
2.279871061513465e-16
],
[
0,
0,
12.786262
]
] | [
57,
57,
22,
22,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.403121 | 2.2364 | 0.074256 | 115 | 115 | [
"La",
"O",
"Ti",
"Zn"
] |
mp-755920 | mp-755920 | Ti3NO4 | # generated using pymatgen
data_Ti3NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14682466
_cell_length_b 5.14682466
_cell_length_c 10.05278800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.72346153
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3NO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87909000
_cell_length_b 9.53477200
_cell_length_c 10.05278800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.258746100282698e-15,
3.405162659226141,
5.753884109196001
],
[
-1.258746100282698e-15,
3.405162659226141,
9.325297890804
],
[
-1.0384246466768074e-15,
2.8770602424475413,
2.5131970000000003
],
[
1.9395449998727554,
1.3622233409056612,
0.72749010919600... | [
[
3.8790899997455126,
0,
1.0988567640517747e-15
],
[
-1.9395449998727574,
4.767386000131802,
3.151521172820832e-16
],
[
0,
0,
10.052788
]
] | [
22,
22,
22,
22,
22,
22,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.066391 | 0 | 0.034082 | 63 | 63 | [
"Ti",
"N",
"O"
] |
mp-1228910 | mp-1228910 | Al2FeNi | # generated using pymatgen
data_Al2FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89551900
_cell_length_b 2.89551900
_cell_length_c 5.64768500
_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_Al2FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89551900
_cell_length_b 2.89551900
_cell_length_c 5.64768500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.17828161207
],
[
0,
0,
1.4694033879300001
],
[
1.4477595,
1.4477595,
2.8238425
],
[
1.4477595,
1.4477595,
1.7729940376101726e-16
]
] | [
[
2.895519,
0,
1.7729940376101726e-16
],
[
-1.7729940376101726e-16,
2.895519,
1.7729940376101726e-16
],
[
0,
0,
5.647685
]
] | [
13,
13,
26,
28
] | [
1,
1,
1
] | -0.52362 | 0 | 0 | 123 | 123 | [
"Al",
"Fe",
"Ni"
] |
mp-976339 | mp-976339 | LiTm2In | # generated using pymatgen
data_LiTm2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20624904
_cell_length_b 5.20624904
_cell_length_c 5.20624904
_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_LiTm2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36274800
_cell_length_b 7.36274800
_cell_length_c 7.36274800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0058292847122305,
2.125442270309128,
5.2062490399999986
],
[
1.5029146423561155,
1.0627211351545647,
2.60312452
],
[
4.508743927068346,
3.1881634054636927,
7.80937356
],
[
0,
0,
0
]
] | [
[
4.5087439270683465,
0,
2.6031245199999997
],
[
1.5029146423561146,
4.250884540618257,
2.6031245199999997
],
[
0,
0,
5.20624904
]
] | [
3,
69,
69,
49
] | [
1,
1,
1
] | -0.241851 | 0 | 0.015839 | 225 | 225 | [
"In",
"Li",
"Tm"
] |
mp-1205871 | mp-1205871 | Dy6FeBi2 | # generated using pymatgen
data_Dy6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35420769
_cell_length_b 8.35420769
_cell_length_c 4.17044800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999756
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35420769
_cell_length_b 8.35420769
_cell_length_c 4.17044800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0852240000000024,
5.577673773908914,
3.22027113811023
],
[
2.085224,
3.9226248463857805e-17,
1.9136649387175397
],
[
2.0852240000000006,
1.6572824920086793,
7.397375150064144
],
[
4.170448000000001,
2.842469617753704,
1.6411004375740956
],
[
2.... | [
[
4.170448,
0,
2.5536628971052406e-16
],
[
2.76995270977975e-15,
7.234956265917593,
-4.177104153108089
],
[
0,
0,
8.35420769
]
] | [
66,
66,
66,
66,
66,
66,
26,
83,
83
] | [
1,
1,
1
] | -0.419206 | 0 | 0 | 189 | 189 | [
"Bi",
"Dy",
"Fe"
] |
mp-1225004 | mp-1225004 | FeCoS4 | # generated using pymatgen
data_FeCoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46326500
_cell_length_b 5.44195400
_cell_length_c 5.46211793
_cell_angle_alpha 89.79804209
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44195400
_cell_length_b 5.46326500
_cell_length_c 5.46211793
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20195791
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.009626499948371019,
2.7310419990922172,
2.7316325
],
[
2.730603499948371,
2.7310419990922172,
5.463265
],
[
2.740229999896742,
5.4620839981844345,
2.7316325000000004
],
[
4.846267450138993,
4.814007731799851,
3.377772851549... | [
[
5.441954,
0,
3.3322357736035675e-16
],
[
0.019252999896742038,
5.4620839981844345,
3.3445826197699334e-16
],
[
0,
0,
5.463265
]
] | [
26,
26,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.756259 | 0 | 0.014098 | 14 | 14 | [
"Co",
"Fe",
"S"
] |
mp-1008617 | mp-1008617 | YbAg2 | # generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38818146
_cell_length_b 5.38818146
_cell_length_c 5.38818146
_cell_angle_alpha 139.52016303
_cell_angle_beta 139.52016303
_cell_angle_gamma 58.58259242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72810400
_cell_length_b 3.72810400
_cell_length_c 9.39853600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
2.030265053894008,
2.327902244442624,
0.11807621610894345
],
[
0.9920825926208583,
1.1375220637349954,
2.690615385648975
]
] | [
[
3.4979018640140898,
0,
-1.2897449289691474
],
[
-0.47555421749922366,
3.465424308177619,
-1.2897449292729342
],
[
0,
0,
5.38818146
]
] | [
70,
47,
47
] | [
1,
1,
1
] | -0.339107 | 0 | 0.021318 | 139 | 139 | [
"Yb",
"Ag"
] |
mp-20374 | mp-20374 | Ho2C(NO)2 | # generated using pymatgen
data_Ho2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71291327
_cell_length_b 3.71291327
_cell_length_c 8.18096700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998694
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71291327
_cell_length_b 3.71291327
_cell_length_c 8.18096700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.667094734157785e-16,
2.1436513348586455,
1.4445378860910005
],
[
1.8564570014679276,
1.071825667429322,
6.736429113909001
],
[
0,
0,
4.0904835
],
[
0,
0,
2.8543393863
],
[
0,
0,
5.3266276137
],
[
1.8564570014679276,
1.071825... | [
[
3.7129140029358534,
0,
1.0517829353627472e-15
],
[
-1.8564570014679251,
3.215477002287967,
2.273503675808616e-16
],
[
0,
0,
8.180967
]
] | [
67,
67,
6,
7,
7,
8,
8
] | [
1,
1,
1
] | -2.503305 | 3.9968 | 0 | 164 | 164 | [
"C",
"Ho",
"N",
"O"
] |
mp-1105501 | mp-1105501 | Dy3Rh | # generated using pymatgen
data_Dy3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25532400
_cell_length_b 7.14085000
_cell_length_c 9.53285300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_Dy3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25532400
_cell_length_b 7.14085000
_cell_length_c 9.53285300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
2.0674533905639993,
4.84001814405,
0.5991302781970004
],
[
1.060208609436,
1.2695931440500001,
4.167296221803
],
[
4.187870609436,
2.3008318559500003,
5.365556778197001
],
[
5.195115390564,
5.8712568559500005,
8.933722721802999
],
[
4.18787060943... | [
[
6.255324,
0,
3.8302812571148087e-16
],
[
-4.3725095478456887e-16,
7.14085,
4.3725095478456887e-16
],
[
0,
0,
9.532853
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.520899 | 0 | 0 | 62 | 62 | [
"Dy",
"Rh"
] |
mp-1078104 | mp-1078104 | Fe2CoSe4 | # generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33995296
_cell_length_b 6.33995296
_cell_length_c 6.08786035
_cell_angle_alpha 64.03498480
_cell_angle_beta 64.03498480
_cell_angle_gamma 31.80070362
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Fe2CoSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19476799
_cell_length_b 3.47385200
_cell_length_c 6.08786035
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.08037153
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9493542047140957,
3.761092235632472,
0.5031486690207757
],
[
0.6323098401893176,
1.6593487616011262,
2.2196892114227134
],
[
0,
0,
0
],
[
1.3804649789905143,
5.305793249701111,
-1.4939059339175196
],
[
1.2011990659128982,
0.1146477475324879... | [
[
3.340941125888041,
0,
-0.951714293388924
],
[
-0.759277080984628,
5.4204409972336,
-2.6654007861675875
],
[
0,
0,
6.33995296
]
] | [
26,
26,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.515676 | 0 | 0.068861 | 12 | 12 | [
"Co",
"Fe",
"Se"
] |
mp-570529 | mp-570529 | Eu2B4Rh5 | # generated using pymatgen
data_Eu2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55282586
_cell_length_b 6.29971638
_cell_length_c 5.71900250
_cell_angle_alpha 77.70156237
_cell_angle_beta 54.58204095
_cell_angle_gamma 47.71639668
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2B4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54044000
_cell_length_b 10.00657200
_cell_length_c 11.31588400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.7497862728443705,
5.003285997818493,
5.1132768221600156
],
[
0.7142374012323508,
0,
4.840946396901292
],
[
1.843511839297896,
1.6182177935604327,
2.5344980755455215
],
[
5.620511834778824,
3.38506820425806,
7.419725143515785
],
[
4.331519730689... | [
[
4.976015781632136,
0,
2.4363378868794894
],
[
2.488007892444583,
5.003285997818494,
1.218168948521536
],
[
0,
0,
6.299716383660281
]
] | [
63,
63,
5,
5,
5,
5,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.634104 | 0 | 0 | 69 | 69 | [
"B",
"Eu",
"Rh"
] |
mp-1111912 | mp-1111912 | K2RbIrF6 | # generated using pymatgen
data_K2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56407225
_cell_length_b 6.56407225
_cell_length_c 6.56407225
_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_K2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28300000
_cell_length_b 9.28300000
_cell_length_c 9.28300000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8948844402588263,
1.339885637271891,
3.282036124999998
],
[
5.684653320776478,
4.019656911815673,
9.846108374999998
],
[
3.7897688805176526,
2.6797712745437816,
6.564072249999999
],
[
0,
0,
0
],
[
2.7249764670030108,
4.1856151468481695,
... | [
[
5.684653320776479,
0,
3.282036124999999
],
[
1.894884440258826,
5.359542549087564,
3.2820361250000003
],
[
0,
0,
6.564072249999999
]
] | [
19,
19,
37,
77,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.474528 | 2.4212 | 0.079874 | 225 | 225 | [
"F",
"Ir",
"K",
"Rb"
] |
mp-542205 | mp-542205 | BaYFe2O5 | # generated using pymatgen
data_BaYFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97091600
_cell_length_b 7.70350200
_cell_length_c 7.94883300
_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_BaYFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97091600
_cell_length_b 7.70350200
_cell_length_c 7.94883300
_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,
3.9744165
],
[
0,
0,
0
],
[
-2.3585172666313086e-16,
3.851751,
3.9744165000000002
],
[
-2.3585172666313086e-16,
3.851751,
2.3585172666313086e-16
],
[
1.9854579999999997,
2.151295375524,
5.96162475
],
[
1.9854579999999997,
... | [
[
3.970916,
0,
2.4314847845415053e-16
],
[
-4.717034533262617e-16,
7.703502,
4.717034533262617e-16
],
[
0,
0,
7.948833
]
] | [
56,
56,
39,
39,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.551819 | 0.4982 | 0.045637 | 51 | 51 | [
"Ba",
"Fe",
"O",
"Y"
] |
mp-1078884 | mp-1078884 | HfSiRu | # generated using pymatgen
data_HfSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66566369
_cell_length_b 6.66566369
_cell_length_c 3.69892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66566369
_cell_length_b 6.66566369
_cell_length_c 3.69892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8494615,
2.163387940015811e-17,
2.75577867369301
],
[
1.849461500000001,
2.3865744124550585,
-1.377889464722997
],
[
1.8494615000000014,
3.3860598547469474,
1.9549423267229675
],
[
3.6989230000000015,
3.8484228448013367,
-2.0620467997307774e-7
],
[... | [
[
3.698923,
0,
2.2649371061212626e-16
],
[
2.2100926865762702e-15,
5.772634267202005,
-3.3328321543070194
],
[
0,
0,
6.66566369
]
] | [
72,
72,
72,
14,
14,
14,
44,
44,
44
] | [
1,
1,
1
] | -0.943998 | 0 | 0.009282 | 189 | 189 | [
"Hf",
"Ru",
"Si"
] |
mp-1222772 | mp-1222772 | Li(TiTe2)5 | # generated using pymatgen
data_Li(TiTe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58504700
_cell_length_b 7.88675145
_cell_length_c 9.54499041
_cell_angle_alpha 109.87331414
_cell_angle_beta 109.99148517
_cell_angle_gamma 90.12393055
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li(TiTe2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58504700
_cell_length_b 7.88675145
_cell_length_c 9.54499041
_cell_angle_alpha 109.87331414
_cell_angle_beta 109.99148517
_cell_angle_gamma 90.12393055
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.4967592237843693,
3.6751130151142877,
-1.3405173285869887
],
[
3.9520035777625235,
2.9345336412125773,
1.1676676952026073
],
[
1.2427326860843309,
4.415692389015998,
3.4449889618007994
],
[
3.0941273557077964,
0,
-1.125649547911308
],
[
4.7619... | [
[
6.188254711415593,
0,
-2.251299095822616
],
[
-0.9935184475687386,
7.350226030228575,
-2.6810346571739774
],
[
0,
0,
9.54499041
]
] | [
3,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.999882 | 0 | 0 | 2 | 2 | [
"Li",
"Te",
"Ti"
] |
mvc-11563 | mvc-11563 | CaV2O4 | # generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30661184
_cell_length_b 6.30661184
_cell_length_c 6.30661184
_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_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91889600
_cell_length_b 8.91889600
_cell_length_c 8.91889600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
5.461686065247722,
3.861995253448737,
9.45991776
],
[
5.461686065247723,
1.9309976267243687,
6.306611840000001
],
[
2.730843032623862,
1.9309976267243687,
7.8832648
],
[
2.730843032623862,
1.9309976267243687,
4.72995888000000... | [
[
5.461686065247722,
0,
3.1533059199999993
],
[
1.8205620217492393,
5.149327004598315,
3.1533059200000007
],
[
0,
0,
6.3066118399999995
]
] | [
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.771659 | 0 | 0.029768 | 227 | 227 | [
"Ca",
"O",
"V"
] |
mp-259 | mp-259 | AlMo3 | # generated using pymatgen
data_AlMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97902200
_cell_length_b 4.97902200
_cell_length_c 4.97902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97902200
_cell_length_b 4.97902200
_cell_length_c 4.97902200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
2.489511,
2.489511,
2.4895110000000003
],
[
1.2447555,
0,
2.489511
],
[
3.7342664999999995,
0,
2.4895110000000003
],
[
-1.524385838796063e-16,
2.489511,
1.2447555000000001
],
[
-1.524385838796063e-16,
2.489511,
... | [
[
4.979022,
0,
3.048771677592126e-16
],
[
-3.048771677592126e-16,
4.979022,
3.048771677592126e-16
],
[
0,
0,
4.979022
]
] | [
13,
13,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.244104 | 0 | 0 | 223 | 223 | [
"Al",
"Mo"
] |
mp-1205877 | mp-1205877 | CsTlO | # generated using pymatgen
data_CsTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44899274
_cell_length_b 7.44899274
_cell_length_c 6.71503230
_cell_angle_alpha 74.38651181
_cell_angle_beta 74.38651181
_cell_angle_gamma 30.21934079
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsTlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.38294200
_cell_length_b 3.88342000
_cell_length_c 6.71503230
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.18767396
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.2941365258467884,
2.223341946814515,
1.0893873419774671
],
[
2.9670466654284207,
4.22546405262428,
3.5399963733677677
],
[
1.242966179790794,
0.8906188013584948,
4.603548025434612
],
[
2.0182132623194917,
5.558187198080299,
0.02582180420636032
],
[... | [
[
3.7491649234229727,
0,
-1.0122812179922343
],
[
-0.48798173214776397,
6.448805999438792,
-1.8073278066625313
],
[
0,
0,
7.44899274
]
] | [
55,
55,
81,
81,
8,
8
] | [
1,
1,
1
] | -1.164075 | 1.5099 | 0 | 12 | 12 | [
"Cs",
"O",
"Tl"
] |
mp-4878 | mp-4878 | ZrGeSe | # generated using pymatgen
data_ZrGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73768200
_cell_length_b 3.73768200
_cell_length_c 8.40537600
_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_ZrGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73768200
_cell_length_b 3.73768200
_cell_length_c 8.40537600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1443350743826693e-16,
1.868841,
6.209479925376001
],
[
1.868841,
0,
2.195896074624
],
[
0,
0,
0
],
[
1.8688409999999998,
1.868841,
2.2886701487653386e-16
],
[
1.868841,
0,
5.221343922816001
],
[
-1.1443350743826693e-16,
1.8... | [
[
3.737682,
0,
2.2886701487653386e-16
],
[
-2.2886701487653386e-16,
3.737682,
2.2886701487653386e-16
],
[
0,
0,
8.405376
]
] | [
40,
40,
32,
32,
34,
34
] | [
1,
1,
1
] | -1.190347 | 0 | 0 | 129 | 129 | [
"Zr",
"Ge",
"Se"
] |
mp-5112 | mp-5112 | Pr(CoSi)2 | # generated using pymatgen
data_Pr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76156849
_cell_length_b 5.76156849
_cell_length_c 5.76156849
_cell_angle_alpha 139.86206629
_cell_angle_beta 139.86206629
_cell_angle_gamma 58.06279119
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95417600
_cell_length_b 3.95417600
_cell_length_c 10.07530000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.661631023596819,
0.9202123883353146,
1.5239047882391201
],
[
0.5567342164166993,
2.760637165005944,
1.5239047879157086
],
[
2.0416955062469357,
2.335090467294608,
-0.17299594799010473
],
[
1.1766697337665826,
1.345759086046651,... | [
[
3.7140794271868787,
0,
-1.3568794565991742
],
[
-0.4957141871733604,
3.680849553341259,
-1.3568794572459977
],
[
0,
0,
5.761568490000001
]
] | [
59,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.711979 | 0 | 0 | 139 | 139 | [
"Pr",
"Co",
"Si"
] |
mp-1232181 | mp-1232181 | Pm2Se3 | # generated using pymatgen
data_Pm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15134600
_cell_length_b 11.18129700
_cell_length_c 11.45933500
_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_Pm2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15134600
_cell_length_b 11.18129700
_cell_length_c 11.45933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0378364999999994,
11.157536743875001,
7.94927193349
],
[
3.1135095,
0.023760256125000004,
3.5100630665100003
],
[
3.1135094999999997,
5.566888243875001,
9.23973056651
],
[
1.0378364999999996,
5.614408756125001,
2.2196044334900003
],
[
1.0378364... | [
[
4.151346,
0,
2.541966295526584e-16
],
[
-6.846569790682952e-16,
11.181297,
6.846569790682952e-16
],
[
0,
0,
11.459335
]
] | [
61,
61,
61,
61,
61,
61,
61,
61,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.179431 | 0.4971 | 0 | 62 | 62 | [
"Pm",
"Se"
] |
mp-568685 | mp-568685 | TmAlRh | # generated using pymatgen
data_TmAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16057000
_cell_length_b 6.81295500
_cell_length_c 7.95015700
_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_TmAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16057000
_cell_length_b 6.81295500
_cell_length_c 7.95015700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0401424999999995,
6.56865605961,
2.5561583291110006
],
[
3.1204274999999995,
3.6507764403899996,
6.531236829111
],
[
1.0401424999999997,
3.16217855961,
1.4189201708890002
],
[
3.1204275,
0.24429894039,
5.393998670889
],
[
3.1204274999999995,
... | [
[
4.16057,
0,
2.5476143665642514e-16
],
[
-4.1717317667424777e-16,
6.812955,
4.1717317667424777e-16
],
[
0,
0,
7.950157
]
] | [
69,
69,
69,
69,
13,
13,
13,
13,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.949531 | 0 | 0 | 62 | 62 | [
"Al",
"Rh",
"Tm"
] |
mp-29047 | mp-29047 | Tl3VO4 | # generated using pymatgen
data_Tl3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16752682
_cell_length_b 6.16752682
_cell_length_c 6.16752682
_cell_angle_alpha 121.57570279
_cell_angle_beta 114.98314066
_cell_angle_gamma 93.09684155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl3VO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02005800
_cell_length_b 6.62915001
_cell_length_c 8.48332601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.790343367803011,
1.5103136147212937,
2.9656789117596127
],
[
0.11340803844219378,
0.2973668249722229,
5.964708022317177
],
[
5.536851307214634,
3.924705117095494,
8.600482295429464
],
[
3.6441883452809187,
2.6666171145829822,
5.817791621773905
],
[... | [
[
5.2544186909128365,
0,
2.93805762357945
],
[
1.9920960923640634,
5.22346826700316,
2.6048645833935677
],
[
0,
0,
6.167526820832329
]
] | [
81,
81,
81,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.674174 | 2.7174 | 0 | 44 | 44 | [
"O",
"Tl",
"V"
] |
mp-1079283 | mp-1079283 | LaAlH6 | # generated using pymatgen
data_LaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31061408
_cell_length_b 4.31061408
_cell_length_c 4.31061407
_cell_angle_alpha 98.36104955
_cell_angle_beta 98.36104955
_cell_angle_gamma 98.36105119
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52431196
_cell_length_b 6.52431196
_cell_length_c 6.28749588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7695662361826048,
2.1013039981322934,
1.528498598074466
],
[
0,
0,
0
],
[
-0.2545172297530793,
2.9654106334602477,
2.561488886518066
],
[
2.49725434209056,
2.9654106334602477,
-0.6242793002029897
],
[
2.965475007922467,
0.25376607863844486,... | [
[
4.2647983457712515,
0,
-0.6268084369255338
],
[
-0.725665873406042,
4.202607996264587,
-0.6268084369255338
],
[
0,
0,
4.31061407
]
] | [
57,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.46492 | 2.8057 | 0 | 166 | 166 | [
"Al",
"H",
"La"
] |
mp-998422 | mp-998422 | CuAgF3 | # generated using pymatgen
data_CuAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62062819
_cell_length_b 5.62062819
_cell_length_c 5.62062850
_cell_angle_alpha 60.80067774
_cell_angle_beta 60.80067774
_cell_angle_gamma 60.80067041
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuAgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68851239
_cell_length_b 5.68851239
_cell_length_c 13.68377278
_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
],
[
3.2575794007468017,
2.317579204667461,
5.552333966279633
],
[
4.886369101120203,
3.476368807001192,
8.32850094941945
],
[
1.6287897003734015,
1.1587896023337307,
2.7761669831398166
],
[
3.9703676052415,
0.837179136102028,
4.3... | [
[
4.906402870306967,
0,
2.742019716279634
],
[
1.6087559311866373,
4.635158409334923,
2.7420197162796334
],
[
0,
0,
5.6206285
]
] | [
29,
29,
47,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.568623 | 0 | 0.012758 | 167 | 167 | [
"Ag",
"Cu",
"F"
] |
mp-754438 | mp-754438 | Na2Ni2O3 | # generated using pymatgen
data_Na2Ni2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76913200
_cell_length_b 6.06059995
_cell_length_c 5.82438706
_cell_angle_alpha 62.44957307
_cell_angle_beta 90.00163745
_cell_angle_gamma 90.00224749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2Ni2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82438706
_cell_length_b 5.76913200
_cell_length_c 6.16445193
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.34699764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9753276270979632,
3.928900369738351,
2.661453719065002
],
[
0.9090262754029942,
1.34686535894187,
4.344801716684315
],
[
4.859906479364889,
3.817075564515301,
4.409558866915197
],
[
3.793783970275532,
1.2350818651222737,
6.092867803108044
],
[
... | [
[
5.769131995561556,
0,
-0.0002263005510269545
],
[
-0.00006078144343412233,
5.163925431680876,
2.693948543873944
],
[
0,
0,
6.06059995
]
] | [
11,
11,
11,
11,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.260018 | 0 | 0.052535 | 14 | 14 | [
"Na",
"Ni",
"O"
] |
mp-1227389 | mp-1227389 | BiPbIO2 | # generated using pymatgen
data_BiPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51551144
_cell_length_b 7.51551144
_cell_length_c 7.51551144
_cell_angle_alpha 148.55200332
_cell_angle_beta 148.55200332
_cell_angle_gamma 45.07115435
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BiPbIO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07346200
_cell_length_b 4.07346200
_cell_length_c 13.88328000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2066177786573382,
1.3063699240782334,
4.285787788028454
],
[
2.3811911694426557,
2.5780463227568275,
0.9422456190037516
],
[
3.5862096168891666,
3.8826846975164435,
5.222352739720965
],
[
2.8862876018540864,
1.0023090819913274,
2.7362985171753658
],
... | [
[
3.9210262117275136,
0,
-1.1039230527286623
],
[
-0.310797744848199,
3.9086892068093455,
-1.1039230524676036
],
[
0,
0,
7.515511440000001
]
] | [
83,
82,
53,
8,
8
] | [
1,
1,
1
] | -1.453001 | 1.7573 | 0 | 107 | 107 | [
"Bi",
"I",
"O",
"Pb"
] |
mp-8850 | mp-8850 | Dy2S3 | # generated using pymatgen
data_Dy2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88881100
_cell_length_b 7.31103400
_cell_length_c 15.19958500
_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_Dy2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88881100
_cell_length_b 7.31103400
_cell_length_c 15.19958500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9722027499999999,
1.947564414158,
0.6476087180950002
],
[
2.9166082499999995,
5.363469585842,
14.551976281905002
],
[
0.9722027499999997,
5.603081414158001,
6.952183781905001
],
[
2.91660825,
1.707952585842,
8.247401218095
],
[
2.91660825,
... | [
[
3.888811,
0,
2.381209971819509e-16
],
[
-4.476717193278736e-16,
7.311034,
4.476717193278736e-16
],
[
0,
0,
15.199585
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.364233 | 0.7606 | 0.005891 | 62 | 62 | [
"Dy",
"S"
] |
mp-1105801 | mp-1105801 | Er3Tl5 | # generated using pymatgen
data_Er3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48365435
_cell_length_b 6.48365435
_cell_length_c 10.60243600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.69586260
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92127401
_cell_length_b 10.26667001
_cell_length_c 10.60243600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9862248939763996,
3.870410937808177,
7.9518270000000015
],
[
1.8526035268571894,
2.401137626383587,
2.6506090000000007
],
[
0.021699483109124326,
4.985736862915476,
5.301218
],
[
0.021699483109124326,
4.985736862915476,
10.602436
],
[
4.8171289... | [
[
6.48365435,
0,
3.9700932732526567e-16
],
[
-1.644825929166411,
6.2715485641917645,
3.9700932732526567e-16
],
[
0,
0,
10.602436
]
] | [
68,
68,
68,
68,
68,
68,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.24106 | 0 | 0.011885 | 63 | 63 | [
"Er",
"Tl"
] |
mp-1067986 | mp-1067986 | Er2InNi2 | # generated using pymatgen
data_Er2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34986437
_cell_length_b 7.34986437
_cell_length_c 3.58801700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.04921191
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92224800
_cell_length_b 14.16679200
_cell_length_c 3.58801700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7940085000000003,
2.416916955779165,
1.3798130488067164
],
[
1.7940085000000001,
1.363130457965173,
4.923499398410242
],
[
0,
0,
0
],
[
4.868579895109775e-16,
3.027492894331633,
3.5851560873845023
],
[
1.210199967784088e-16,
0.7525545194127... | [
[
3.588017,
0,
2.1970267671681442e-16
],
[
6.078779862893862e-16,
3.7800474137443385,
-1.0465519227830415
],
[
0,
0,
7.34986437
]
] | [
68,
68,
49,
28,
28
] | [
1,
1,
1
] | -0.543732 | 0 | 0 | 65 | 65 | [
"Er",
"In",
"Ni"
] |
mp-1104934 | mp-1104934 | Pr3Zn11 | # generated using pymatgen
data_Pr3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51558600
_cell_length_b 8.36951187
_cell_length_c 8.36951187
_cell_angle_alpha 65.12238943
_cell_angle_beta 74.34977603
_cell_angle_gamma 74.34977603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51558600
_cell_length_b 9.00894401
_cell_length_c 13.36575201
_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
],
[
2.2576502275070336,
5.223388017487164,
8.680308859545669
],
[
3.4488671417973715,
2.2470150761242977,
4.428242990311078
],
[
0.6791700439625964,
3.7352015468057305,
5.945204653833256
],
[
2.5845233233169944,
2.2572495283625456,
... | [
[
4.348177281379212,
0,
1.2181425421902328
],
[
1.3583400879251928,
7.470403093611461,
3.520897437666512
],
[
0,
0,
8.36951187
]
] | [
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.328354 | 0 | 0.001921 | 71 | 71 | [
"Pr",
"Zn"
] |
mp-1018117 | mp-1018117 | CeRh | # generated using pymatgen
data_CeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98054687
_cell_length_b 5.98054687
_cell_length_c 4.03522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.39915179
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85473400
_cell_length_b 11.32293201
_cell_length_c 4.03522000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.1491016085335866,
3.026414999999999,
3.2696538886419937
],
[
0.49997028772161345,
1.008805,
1.4686174375092744
],
[
2.1790651772801706,
3.026414999999999,
0.4202597287409062
],
[
1.4700067189750299,
1.008805,
4.3180115974103614
]
] | [
[
3.649071896255199,
0,
-1.2422755438487332
],
[
6.489128678428156e-16,
4.03522,
2.470859628427691e-16
],
[
0,
0,
5.98054687
]
] | [
58,
58,
45,
45
] | [
1,
1,
1
] | -0.770798 | 0 | 0 | 63 | 63 | [
"Ce",
"Rh"
] |
mp-672661 | mp-672661 | GaFe3 | # generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08933145
_cell_length_b 4.08933145
_cell_length_c 4.08933145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78318800
_cell_length_b 5.78318800
_cell_length_c 5.78318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
2.360976613463104,
1.6694625736026099,
4.089331450000001
],
[
1.180488306731552,
0.8347312868013059,
2.044665725000002
],
[
3.541464920194655,
2.5041938604039156,
6.133997175000001
]
] | [
[
3.5414649201946555,
0,
2.044665725
],
[
1.1804883067315508,
3.3389251472052206,
2.0446657250000007
],
[
0,
0,
4.08933145
]
] | [
31,
26,
26,
26
] | [
1,
1,
1
] | -0.099459 | 0 | 0.035868 | 225 | 225 | [
"Ga",
"Fe"
] |
mp-1216470 | mp-1216470 | V5Fe5Si6 | # generated using pymatgen
data_V5Fe5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86266901
_cell_length_b 6.86266901
_cell_length_c 4.72320100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.40609362
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V5Fe5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92418200
_cell_length_b 11.85076400
_cell_length_c 4.72320100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.723201,
4.610231712210368,
4.214666956453975
],
[
-3.6343005429298515e-16,
5.93526320480353,
1.9468704845984213
],
[
2.3616004999999998,
4.598753004320392,
2.6869662392569666
],
[
2.3616005,
1.3313029324767993,
6.0797135394565265
],
[
2.3616004... | [
[
4.723201,
0,
2.8921264931897893e-16
],
[
-3.6607715822410365e-16,
5.97849369269541,
-3.369545831000907
],
[
0,
0,
6.86266901
]
] | [
23,
23,
23,
23,
23,
26,
26,
26,
26,
26,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.446236 | 0 | 0.055845 | 38 | 38 | [
"Fe",
"Si",
"V"
] |
mp-568789 | mp-568789 | TiSe | # generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42125770
_cell_length_b 3.42125770
_cell_length_c 6.83150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999429
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42125770
_cell_length_b 3.42125770
_cell_length_c 6.83150000
_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,
0
],
[
0,
0,
3.41575
],
[
1.7106289976385913,
0.9876319986179785,
5.1236250000000005
],
[
7.615664397154708e-16,
1.975263997235957,
1.7078750000000005
]
] | [
[
3.4212579952771818,
0,
9.69163512556601e-16
],
[
-1.7106289976385904,
2.962895995853935,
2.0949161456816177e-16
],
[
0,
0,
6.8315
]
] | [
22,
22,
34,
34
] | [
1,
1,
1
] | -1.323211 | 0 | 0.039932 | 194 | 194 | [
"Ti",
"Se"
] |
mp-1299512 | mp-1299512 | Zn2FeWO6 | # generated using pymatgen
data_Zn2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33647843
_cell_length_b 7.61720577
_cell_length_c 5.65867355
_cell_angle_alpha 94.69295943
_cell_angle_beta 90.09071674
_cell_angle_gamma 90.23385369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30262589
_cell_length_b 5.30262589
_cell_length_c 14.14956989
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5972358568531977,
0.3834539464442044,
5.422509030990358
],
[
5.260744726234472,
3.2081445006579,
1.3720211413118046
],
[
5.283230789335849,
2.7540703295199918,
5.537657871760548
],
[
2.6086461340901113,
5.578715766196749,
1.5043910024343228
],
[
... | [
[
5.336433980451995,
0,
-0.021780866202844633
],
[
-0.010849112956070347,
5.6396921173697505,
-0.462970261998722
],
[
0,
0,
7.617205769999999
]
] | [
30,
30,
30,
30,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.871203 | 2.1255 | 0.058775 | 146 | 146 | [
"Fe",
"O",
"W",
"Zn"
] |
mp-30187 | mp-30187 | Ga2Te4O11 | # generated using pymatgen
data_Ga2Te4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24462300
_cell_length_b 6.66145738
_cell_length_c 8.39387045
_cell_angle_alpha 104.59457514
_cell_angle_beta 89.07386156
_cell_angle_gamma 110.16792438
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ga2Te4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24462300
_cell_length_b 6.66145738
_cell_length_c 8.39387045
_cell_angle_alpha 104.59457514
_cell_angle_beta 89.07386156
_cell_angle_gamma 110.16792438
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.503015609056233,
3.468979252426618,
4.330968891800819
],
[
6.930220583986229,
5.880833814553529,
1.8062713546564622
],
[
4.740343663970278,
3.617190542651283,
7.854420210051657
],
[
2.102920497379589,
1.1012670856458917,
6.5412171318998595
],
[
... | [
[
5.243937856756728,
0,
0.08477126047580409
],
[
2.269854527920622,
6.033678970227327,
1.6785389277199412
],
[
0,
0,
8.39387045
]
] | [
31,
31,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.71458 | 3.5266 | 0.007857 | 1 | 1 | [
"Ga",
"O",
"Te"
] |
mp-755756 | mp-755756 | Y2TeO2 | # generated using pymatgen
data_Y2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87021388
_cell_length_b 6.87021388
_cell_length_c 6.87021388
_cell_angle_alpha 146.59161045
_cell_angle_beta 146.59161045
_cell_angle_gamma 47.96885255
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94942000
_cell_length_b 3.94942000
_cell_length_c 12.55402399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1609783508676768,
1.2706952900959916,
3.8687132920111127
],
[
2.281119651040712,
2.4966942704457167,
0.7311319229199623
],
[
0,
0,
0
],
[
2.7519046079163214,
0.9418473901354271,
2.299922607360151
],
[
0.6901933939920678,
2.825542170406282,
... | [
[
3.782760214878448,
0,
-1.1351843327452362
],
[
-0.34066221297005883,
3.767389560541709,
-1.1351843323236892
],
[
0,
0,
6.8702138800000006
]
] | [
39,
39,
52,
8,
8
] | [
1,
1,
1
] | -3.292082 | 1.0723 | 0 | 139 | 139 | [
"O",
"Te",
"Y"
] |
mp-1212851 | mp-1212851 | Dy3Fe2Si7 | # generated using pymatgen
data_Dy3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.40407096
_cell_length_b 12.40407096
_cell_length_c 4.08779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.29457727
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Dy3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03161200
_cell_length_b 24.47835800
_cell_length_c 4.08779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.38866431915061805,
2.043899,
2.359816456871369
],
[
1.8570503135056697,
2.043899,
11.275277083900669
],
[
3.110396574174705,
4.087798,
6.481030299550831
],
[
2.607045988265521,
4.087798,
3.4248840631271324
],
[
3.619781813801293,
4.087798,
... | [
[
3.9780182711955345,
0,
-0.6551839056978012
],
[
1.5650415470336187e-15,
4.087798,
2.503054368130476e-16
],
[
0,
0,
12.40407096
]
] | [
66,
66,
66,
26,
26,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.573009 | 0 | 0.033625 | 38 | 38 | [
"Dy",
"Fe",
"Si"
] |
mp-11416 | mp-11416 | TaGa3 | # generated using pymatgen
data_TaGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15359908
_cell_length_b 5.15359908
_cell_length_c 5.15359908
_cell_angle_alpha 136.35641008
_cell_angle_beta 136.35641008
_cell_angle_gamma 63.42979838
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83140200
_cell_length_b 3.83140200
_cell_length_c 8.76806999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
1.493294015026252,
1.7554236378047228,
3.729386502388269
],
[
2.525077480583119,
0.8777118189023614,
1.1525869622740514
],
[
0.46151054946938513,
2.6331354567070844,
1.152586962502487
]
] | [
[
3.5568609461399854,
0,
-1.4242125778401664
],
[
-0.5702729160874817,
3.510847275609447,
-1.4242125773832957
],
[
0,
0,
5.15359908
]
] | [
73,
31,
31,
31
] | [
1,
1,
1
] | -0.169068 | 0 | 0 | 139 | 139 | [
"Ta",
"Ga"
] |
mp-22639 | mp-22639 | U(NiP)2 | # generated using pymatgen
data_U(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66272491
_cell_length_b 5.66272491
_cell_length_c 5.66272491
_cell_angle_alpha 141.69770480
_cell_angle_beta 141.69770480
_cell_angle_gamma 55.28441840
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71544200
_cell_length_b 3.71544200
_cell_length_c 10.03278601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.559980224890871,
2.6131476768723845,
1.6124696517913948
],
[
2.5265375279539213,
0.8710492256241282,
1.6124696518765254
],
[
1.9093260549452944,
2.1553311722781476,
-0.16479805209659704
],
[
1.1771916978994983,
1.32886573021836... | [
[
3.5098161794854463,
0,
-1.218892803080909
],
[
-0.42329842664065426,
3.4841969024965134,
-1.2188928032511703
],
[
0,
0,
5.66272491
]
] | [
92,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.758449 | 0 | 0.007606 | 139 | 139 | [
"U",
"Ni",
"P"
] |
mp-1245490 | mp-1245490 | Ba4VN4 | # generated using pymatgen
data_Ba4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28834410
_cell_length_b 6.77985781
_cell_length_c 9.96647201
_cell_angle_alpha 75.35387066
_cell_angle_beta 69.07744594
_cell_angle_gamma 69.31150332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba4VN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77985781
_cell_length_b 7.28834410
_cell_length_c 9.96647201
_cell_angle_alpha 69.07744594
_cell_angle_beta 75.35387066
_cell_angle_gamma 69.31150332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.945628842814853,
1.2859132495853556,
9.702068129294675
],
[
5.595086311984762,
5.22721645241813,
4.581389323063789
],
[
6.05786089203212,
2.0855757750082384,
11.94617219154996
],
[
2.4828542627674945,
4.427553926995247,
2.3372852608085033
],
[
... | [
[
6.559552524504003,
0,
1.7142761160592392
],
[
1.981162630295612,
6.513129702003486,
2.6027093262992245
],
[
0,
0,
9.96647201
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.95391 | 0.1661 | 0.033088 | 2 | 2 | [
"Ba",
"N",
"V"
] |
mp-1079949 | mp-1079949 | UAlPt | # generated using pymatgen
data_UAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97254603
_cell_length_b 6.97254603
_cell_length_c 4.17334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97254603
_cell_length_b 6.97254603
_cell_length_c 4.17334100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.086670500000001,
3.4701307308622584,
4.969065130122756
],
[
2.0866705000000008,
2.5682712425284615,
1.4827921105580344
],
[
2.0866705,
4.0889077315555474e-17,
4.00696183488231
],
[
5.488987327867961e-16,
1.4336917421401854,
-0.8277423084218681
],
[... | [
[
4.173341,
0,
2.555434348700207e-16
],
[
2.3118436786862435e-15,
6.03840197339072,
-3.486272984436901
],
[
0,
0,
6.97254603
]
] | [
92,
92,
92,
13,
13,
13,
78,
78,
78
] | [
1,
1,
1
] | -0.687119 | 0 | 0.007155 | 189 | 189 | [
"Al",
"Pt",
"U"
] |
mp-14305 | mp-14305 | Lu2MnS4 | # generated using pymatgen
data_Lu2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71863903
_cell_length_b 7.71863903
_cell_length_c 7.71863903
_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_Lu2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91580400
_cell_length_b 10.91580400
_cell_length_c 10.91580400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.684537482622078,
2.3633408915288623,
11.577958545000001
],
[
7.798627063059091,
5.514462080234011,
13.507618302500001
],
[
7.798627063059091,
5.514462080234011,
9.648298787500002
],
[
4.456358321748052,
5.514462080234011,
11.577958545000001
],
[
... | [
[
6.684537482622078,
0,
3.859319515000001
],
[
2.228179160874026,
6.302242377410299,
3.8593195150000006
],
[
0,
0,
7.71863903
]
] | [
71,
71,
71,
71,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.93316 | 0 | 0 | 227 | 227 | [
"Lu",
"Mn",
"S"
] |
mp-604321 | mp-604321 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07716177
_cell_length_b 5.07716177
_cell_length_c 16.47152100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07716177
_cell_length_b 5.07716177
_cell_length_c 16.47152100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
0,
0,
0
],
[
2.5385810024141473,
1.4656503347180243,
4.117880250000001
],
[
0,
0,
8.2357605
],
[
3.3021133957465996e-16,
2.9313006694360495,
12.35364075
]
] | [
[
5.077162004828294,
0,
1.4382429414007548e-15
],
[
-2.5385810024141473,
4.396951004154074,
3.1088649551919053e-16
],
[
0,
0,
16.471521
]
] | [
37,
37,
37,
37
] | [
1,
1,
1
] | 0.002236 | 0 | 0.002236 | 194 | 194 | [
"Rb"
] |
mp-1186853 | mp-1186853 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29908400
_cell_length_b 12.29908400
_cell_length_c 12.29908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29908400
_cell_length_b 12.29908400
_cell_length_c 12.29908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
10.761698500000001,
8.643587150772001,
0.5807258492280012
],
[
0.7719889045120001,
0.7719889045120001,
0.7719889045120002
],
[
2.4940451507719996,
5.568816150772,
1.5373855000000005
],
[
9.996301904512,
3.846759904512,
2.302782095488001
],
[
5.56... | [
[
12.299084,
0,
7.531016926522213e-16
],
[
-7.531016926522213e-16,
12.299084,
7.531016926522213e-16
],
[
0,
0,
12.299084
]
] | [
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37
] | [
1,
1,
1
] | 0.007492 | 0 | 0.007492 | 213 | 213 | [
"Rb"
] |
mp-1205676 | mp-1205676 | NaSr2OsO6 | # generated using pymatgen
data_NaSr2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78820641
_cell_length_b 5.78820641
_cell_length_c 5.78820711
_cell_angle_alpha 59.99999596
_cell_angle_beta 60.00000404
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaSr2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18576034
_cell_length_b 8.18576034
_cell_length_c 8.18576034
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.341822326866027,
2.363025657508254,
5.7882060565455715
],
[
5.01273349029904,
3.5445384862623803,
8.682309084818357
],
[
1.6709111634330136,
1.1815128287541268,
2.8941030282727853
],
[
0,
0,
0
],
[
2.4454752379313573,
3.630651867273296,
... | [
[
5.012733793407926,
0,
2.8941032049999995
],
[
1.670910860324128,
4.726051315016507,
2.8941024980911436
],
[
0,
0,
5.78820641
]
] | [
11,
38,
38,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.336589 | 0 | 0 | 225 | 225 | [
"Na",
"O",
"Os",
"Sr"
] |
mp-568289 | mp-568289 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.17028636
_cell_length_b 22.17028636
_cell_length_c 22.17028591
_cell_angle_alpha 11.21394410
_cell_angle_beta 11.21394410
_cell_angle_gamma 11.21394547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33225171
_cell_length_b 4.33225171
_cell_length_c 66.08622476
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.581357469115429,
2.080983929127025,
7.860768841775894
],
[
0,
0,
0
],
[
2.865150440371438,
1.664824601386925,
15.156072794400675
],
[
4.129104353168709,
2.3992577883477346,
2.2814044291150184
],
[
2.317403556318158,
1.3465507421662157,
... | [
[
4.311523894397315,
0,
0.4232778630882841
],
[
2.134984015089552,
3.7458085305139504,
0.4232778630882841
],
[
0,
0,
22.17028591
]
] | [
48,
48,
48,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.830758 | 2.378 | 0.00835 | 166 | 166 | [
"Cd",
"I"
] |
mp-1030 | mp-1030 | SbPt7 | # generated using pymatgen
data_SbPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69938531
_cell_length_b 5.69938531
_cell_length_c 5.69938531
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SbPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06014800
_cell_length_b 8.06014800
_cell_length_c 8.06014800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
3.290541642943899,
2.3267643095023542,
5.699385310000001
],
[
1.6452708214719494,
4.653528619004708,
5.69938531
],
[
0.8226354107359748,
2.3267643095023542,
1.4248463275000003
],
[
4.113177053679873,
4.6535286190047085,
7.124... | [
[
4.935812464415848,
0,
2.849692655000001
],
[
1.6452708214719496,
4.6535286190047085,
2.8496926550000006
],
[
0,
0,
5.69938531
]
] | [
51,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.094008 | 0 | 0.033879 | 225 | 225 | [
"Sb",
"Pt"
] |
mp-1275541 | mp-1275541 | Sr3Mn2Cu2S2O5 | # generated using pymatgen
data_Sr3Mn2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92059002
_cell_length_b 3.92047702
_cell_length_c 14.03745551
_cell_angle_alpha 81.96208080
_cell_angle_beta 81.96173236
_cell_angle_gamma 89.99655055
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3Mn2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92053352
_cell_length_b 3.92053352
_cell_length_c 27.52052723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.902854392491033,
1.9411875466916104,
14.580529335304721
],
[
2.4365422274249373,
2.4853699595763454,
10.797259371846758
],
[
1.367949774296396,
1.3957281567533244,
4.3361043940688315
],
[
3.525502711131564,
3.59744619209398,
3.0714007404047243
],
[... | [
[
3.8820751192334138,
0,
0.5481960174540491
],
[
-0.07744917149565074,
3.8813892205212084,
0.5467718070680738
],
[
0,
0,
14.036730166525144
]
] | [
38,
38,
38,
25,
25,
29,
29,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.07867 | 0 | 0.034489 | 139 | 139 | [
"Cu",
"Mn",
"O",
"S",
"Sr"
] |
mp-568506 | mp-568506 | Pr2Ni2I | # generated using pymatgen
data_Pr2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08974160
_cell_length_b 4.08974160
_cell_length_c 17.53737800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999346
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr2Ni2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08974160
_cell_length_b 4.08974160
_cell_length_c 17.53737800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
6.9144620240600005
],
[
0,
0,
10.62291597594
],
[
0,
0,
15.68315102406
],
[
0,
0,
1.8542269759399999
],
[
1.042850398945279e-15,
2.361213335872399,
8.755763952414
],
[
2.044871002139699,
1.1806066679361997,
17.524452... | [
[
4.0897420042793975,
0,
1.1585296203294869e-15
],
[
-2.044871002139698,
3.541820003808599,
2.5042444798898877e-16
],
[
0,
0,
17.537378
]
] | [
59,
59,
59,
59,
28,
28,
28,
28,
53,
53
] | [
1,
1,
1
] | -0.759463 | 0 | 0 | 194 | 194 | [
"I",
"Ni",
"Pr"
] |
mp-1184928 | mp-1184928 | IF7 | # generated using pymatgen
data_IF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19826159
_cell_length_b 5.19826159
_cell_length_c 9.49071000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.89507265
_symmetry_Int_Tables_number 1
_chemical_formula_structural IF... | # generated using pymatgen
data_IF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26438400
_cell_length_b 8.29730000
_cell_length_c 9.49071000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IF7... | [
[
1.3878639416179999,
1.8382531280009922,
2.340708096802658e-16
],
[
3.2751538670409817,
4.338005808951084,
4.745354999999999
],
[
0.25137946890663954,
0.33295705809182835,
4.239651601249525e-17
],
[
2.378814031787167,
0.49694083396215427,
8.59211059578
... | [
[
5.19826159,
0,
3.1830172086620655e-16
],
[
-1.4236817391540373,
4.999505361900182,
3.1830172086620655e-16
],
[
0,
0,
9.49071
]
] | [
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.687951 | 1.8034 | 0.006252 | 41 | 41 | [
"F",
"I"
] |
mp-3915 | mp-3915 | BaHgO2 | # generated using pymatgen
data_BaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98570004
_cell_length_b 6.98570004
_cell_length_c 6.98570050
_cell_angle_alpha 35.00952754
_cell_angle_beta 35.00952754
_cell_angle_gamma 35.00951995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20238851
_cell_length_b 4.20238851
_cell_length_c 19.65247701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9061742263413297,
1.789265543347629,
4.756866644554815
],
[
0,
0,
0
],
[
5.220633943154207,
3.2142258864764206,
4.404167271084403
],
[
0.5917145095284528,
0.3643052002188374,
5.109566018025228
]
] | [
[
4.007784431123,
0,
1.2640163945548153
],
[
1.8045640215596586,
3.578531086695258,
1.2640163945548153
],
[
0,
0,
6.9857005
]
] | [
56,
80,
8,
8
] | [
1,
1,
1
] | -1.962438 | 2.3731 | 0 | 166 | 166 | [
"Ba",
"Hg",
"O"
] |
mp-675104 | mp-675104 | Na3YCl6 | # generated using pymatgen
data_Na3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52382903
_cell_length_b 7.52382903
_cell_length_c 7.52382885
_cell_angle_alpha 56.64842695
_cell_angle_beta 56.64842695
_cell_angle_gamma 56.64842900
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13951584
_cell_length_b 7.13951584
_cell_length_c 18.88263658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.813805845477253,
4.7024770108795275,
9.92967719119222
],
[
4.257117376754534,
2.938005139975013,
7.149330756809967
],
[
1.7004289080318176,
1.1735332690704998,
4.3689843224277185
],
[
0,
0,
0
],
[
2.7847521488147433,
3.7096604379688904,
... | [
[
6.284750969770523,
0,
3.3874163318099675
],
[
2.229483783738547,
5.876010279950027,
3.3874163318099675
],
[
0,
0,
7.52382885
]
] | [
11,
11,
11,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.365664 | 5.3058 | 0 | 148 | 148 | [
"Na",
"Y",
"Cl"
] |
mp-555077 | mp-555077 | Sn2IF3 | # generated using pymatgen
data_Sn2IF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29391244
_cell_length_b 7.29391244
_cell_length_c 9.47369400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.21222190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn2IF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36087000
_cell_length_b 13.92075600
_cell_length_c 9.47369400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.060531200548385e-16,
5.025824459010018,
0.438234137052001
],
[
2.180434999653815,
1.9345535404000298,
5.1750811370520005
],
[
-5.060531200548385e-16,
5.025824459010018,
4.2986128629480005
],
[
2.180434999653815,
1.9345535404000298,
9.035459862948
],... | [
[
4.36086999930763,
0,
1.2353339304331747e-15
],
[
-2.180434999653815,
6.960377999410047,
4.46623326145353e-16
],
[
0,
0,
9.473694
]
] | [
50,
50,
50,
50,
53,
53,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.113487 | 2.3739 | 0.000768 | 63 | 63 | [
"F",
"I",
"Sn"
] |
mp-559550 | mp-559550 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65326101
_cell_length_b 7.65326101
_cell_length_c 7.65326102
_cell_angle_alpha 110.71236877
_cell_angle_beta 110.71236877
_cell_angle_gamma 110.71236246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59270425
_cell_length_b 12.59270425
_cell_length_c 7.17098532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5367576605731037,
1.708729257654589,
2.494928758738755
],
[
3.216145586611687,
3.244220679640501,
2.991270006853504
],
[
2.869367852494944,
4.587622987336233,
0.21185191883329843
],
[
0.18997992645636044,
3.0521315653503205,
-0.2844893292814503
],
... | [
[
6.812251632987499,
0,
-2.2397004467727193
],
[
-3.406126119919451,
6.296352244990822,
-2.7067798856552265
],
[
0,
0,
7.65326101
]
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.259107 | 5.8254 | 0.008072 | 148 | 148 | [
"O",
"Si"
] |
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