pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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1,
1
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[
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1,
1
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1,
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1,
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] | alex<agm002237347> | P2_1/m | Ag-Rb-S-Ti | 0.079978 | null | null | -0 | 2,479.577472 | 27.013592 |
[
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1,
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] | mp-1209990 | P2_1/c | Nd-Ni-O-Ru | 0.024446 | 0 | null | null | 3,378.814237 | 163.825836 |
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[
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1,
1
] | mp-1209963 | P4/nmm | Cu-La-Na-Te | 0 | 0 | null | null | 4,129.125523 | 34.482216 |
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[
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] | alex<agm004874291> | C2/m | Ga-O-S-Tl | 0 | null | null | -0 | 3,408.377062 | 33.359558 |
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[
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1,
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] | mp-1209125 | P2_1/m | Be-F-Rb-Yb | 0.0432 | 0.3701 | null | 0.007621 | 3,292.872626 | 35.582573 |
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1,
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] | mp-1209259 | P-3m1 | O-Pr-Rb-W | 0.062587 | 4.7232 | null | null | 3,593.435052 | 24.106634 |
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[
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] | alex<agm004492987> | R-3m | O-Pr-Rb-W | 0.079848 | null | null | 0.003167 | 3,723.823552 | 75.91172 |
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1,
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] | mp-1208871 | P2_1/c | Bi-Eu-O-Sr | 0.010691 | 0 | null | 0.037444 | 3,636.125931 | 95.350174 |
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[
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] | alex<agm002301844> | R-3 | Bi-Eu-O-Sr | 0 | null | null | 0.03758 | 3,636.125931 | 95.640732 |
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34
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] | alex<agm002185653> | P4/nmm | Hf-Se | 0.081972 | null | null | 0.000427 | 2,473.21191 | 43.353783 |
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34
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1,
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] | alex<agm002185654> | C2/m | Hf-Se | 0.072997 | null | null | 0.000153 | 2,473.21191 | 86.363495 |
[
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[
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34,
34
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1,
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] | mp-1224485 | Cc | Hf-Se | 0.000845 | 0 | null | null | 2,320.782676 | 59.220413 |
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34,
34,
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34,
34,
34
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1,
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] | alex<agm002185363> | C2/c | Hf-Se | 0.071507 | null | null | 0 | 2,320.782676 | 60.368004 |
[
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1,
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] | alex<agm005008252> | Cmcm | C-Ce-Fe-Si | 0 | null | null | -0.001232 | 2,140.499284 | 131.498138 |
[
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[
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-0.4282236222... | [
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] | [
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] | alex<agm002239465> | C2/m | Hf-Se | 0.022286 | null | null | -0.000001 | 2,320.782676 | 56.351749 |
[
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[
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[
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] | [
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34,
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] | mp-985831 | P-3m1 | Hf-Se | 0 | 0.5342 | null | -0 | 2,271.400969 | 16.786884 |
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[
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34,
34
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] | alex<agm002239291> | R-3m | Hf-Se | 0.001595 | null | null | 0 | 2,271.400969 | 17.124016 |
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34
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1,
1
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[
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34
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[
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34
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[
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34
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[
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[
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34
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34,
34
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1,
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34,
34
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1,
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[
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72,
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34,
34,
34
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1,
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[
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[
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60,
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60,
35,
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35,
35
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1,
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[
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[
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35,
35
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1,
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[
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35,
35
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1,
1,
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[
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35,
35
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1,
1
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[
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[
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] | [
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72,
72
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1,
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] | mp-1009460 | P6/mmm | Hf | 0.044247 | 0 | null | null | 2,600 | 132.643112 |
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[
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60,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | mp-27975 | Cmcm | Br-Nd | 0 | 2.9221 | 9.162875 | -0 | 5,472.434198 | 8.82052 |
[
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35,
35,
35,
35,
35
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[
3.26460830... | [
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35
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1,
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] | alex<agm002139015> | P6_3/m | Br-Nd | 0.014871 | null | null | 0.000018 | 5,472.434198 | 21.410801 |
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35
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35
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35,
35,
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35,
35,
35
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[
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[
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[
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] | mp-1207207 | I4/mmm | As-Ir-Rb | 0 | 0 | null | null | 7,439.396849 | 57.814251 |
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[
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1,
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[
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[
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[
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[
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[... | [
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] | mp-1207830 | Pnnm | Fe-Ge-Y | 0.005951 | 0 | null | 0.079056 | 1,791.915218 | 135.003143 |
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] | mp-21113 | I4/mmm | Fe-Ge-Y | 0 | 0 | null | 0.021122 | 1,918.472221 | 118.477997 |
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[... | [
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1,
1
] | alex<agm003191763> | P4mm | Ca-Li-Mg | 0.049066 | null | null | 0.001535 | 1,450.052064 | 22.153393 |
[
[
-1.5963351950000004,
-0.9216445545501238,
-14.124163459052493
],
[
-1.5963351950000002,
0.9216445545501235,
-6.425042864052493
],
[
-1.5963351950000002,
0.9216445545501235,
-1.274077730947507
],
[
-1.5963351950000004,
-0.9216445545501238,
-8.973198325947... | [
[
-1.5963351950000004,
-2.764933663650371,
-3.909893573846032e-16
],
[
-1.5963351949999995,
2.764933663650371,
1.954946786923016e-16
],
[
0,
0,
-15.39824119
]
] | [
72,
72,
72,
72,
72,
72
] | [
1,
1,
1
] | alex<agm004466831> | P6_3/mmc | Hf | 0.063404 | null | null | 0.000283 | 2,600 | 127.128601 |
[
[
3.1237507124999997,
1.2000501284485483,
8.763387076751776
],
[
3.1237507124999992,
4.644593738448548,
6.294970678248223
],
[
1.0412502374999995,
5.6890370915514525,
1.2755180932482235
],
[
1.0412502374999997,
2.244493481551452,
3.743934491751777
],
[... | [
[
4.16500095,
0,
2.5503275409315925e-16
],
[
-4.218349306509969e-16,
6.88908722,
4.218349306509969e-16
],
[
0,
0,
10.03890517
]
] | [
39,
39,
39,
39,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003619603> | Pnma | Fe-Ge-Y | 0.065897 | null | null | 0.009418 | 2,018.30326 | 101.791084 |
[
[
2.069218035,
3.400003605634834,
6.588963558295962
],
[
2.069218035,
0.7009943200522604,
3.612629816585244
],
[
-1.5250675597181772e-16,
2.4906243347551125,
1.893775905815057
],
[
-9.860694317831404e-17,
1.610373590931982,
8.30781746906615
],
[
-1... | [
[
4.13843607,
0,
2.534061243300726e-16
],
[
-2.5111369915013177e-16,
4.1009979256870945,
-0.7922453451187936
],
[
0,
0,
10.99383872
]
] | [
39,
39,
26,
26,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm002150295> | Cmmm | Fe-Ge-Y | 0.077276 | null | null | -0.000003 | 1,994.608086 | 93.893806 |
[
[
4.05820588,
-2.028350545288663,
3.5132062
],
[
4.05820588,
2.028350545288662,
3.513206200000001
],
[
2.02910294,
1.4068590093203912,
6.214161972257022
],
[
2.0291029399999996,
-1.4068590093203923,
6.214161972257021
],
[
4.05820588,
4.91622499... | [
[
4.05820588,
0,
2.484934420611484e-16
],
[
-3.7260195042548236e-16,
6.085051635865987,
3.5132062000000013
],
[
3.7260195042548236e-16,
-6.085051635865987,
3.5132061999999986
]
] | [
39,
39,
26,
26,
26,
26,
26,
26,
32,
32,
32
] | [
1,
1,
1
] | alex<agm002274643> | P-62m | Fe-Ge-Y | 0.091518 | null | null | 0.066513 | 1,841.069089 | 123.870857 |
[
[
0,
0,
0
],
[
1.929746135,
0,
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],
[
1.929746135,
2.262736716713865,
3.9191749575
],
[
1.9297461349999998,
2.2627367167138646,
1.3063916525000003
],
[
3.85949227,
1.5084911444759102,
2.6127833050000002
],
[
3.85949227,
... | [
[
3.85949227,
0,
2.363257427394726e-16
],
[
-2.771053277436826e-16,
4.52547343342773,
2.6127833050000007
],
[
2.771053277436826e-16,
-4.52547343342773,
2.612783304999999
]
] | [
39,
26,
26,
26,
32,
32
] | [
1,
1,
1
] | alex<agm002211596> | P6/mmm | Fe-Ge-Y | 0.080139 | null | null | 0.046867 | 1,846.397094 | 127.467262 |
[
[
0,
0,
-3.3490948075
],
[
0,
0,
-10.0472844225
],
[
0,
0,
-6.698189615
],
[
0,
0,
0
],
[
-2.014225555,
1.1629136663878734,
-7.59255694362396
],
[
-2.014225555,
-1.1629136663878739,
-0.894367328623959
],
[
-2.0142255... | [
[
-2.0142255550000003,
-3.4887409991636202,
-4.933429757383102e-16
],
[
-2.0142255549999994,
3.4887409991636202,
2.466714878691551e-16
],
[
0,
0,
-13.39637923
]
] | [
39,
39,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm002273728> | P6_3/mmc | Fe-Ge-Y | 0.008169 | null | null | 0.051391 | 1,846.397094 | 133.347534 |
[
[
0,
0,
0
],
[
2.662097321869209,
-1.2821447025382122,
-2.5458047824300425
],
[
1.5058952099268987,
-2.1437417953945817,
-4.610882307997276
],
[
2.1358692041000116,
2.143741795394581,
0.5196149083699858
],
[
2.669890945028054,
-3.80076699246557... | [
[
1.8326572463606592,
5.082911695003791,
3.0654196909406357
],
[
3.570547717281757,
-5.082911695003791,
0.08136004855003973
],
[
0,
0,
-6.21219943
]
] | [
39,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm002272172> | I-42m | Fe-Ge-Y | 0.022816 | null | null | 0.005847 | 1,833.893602 | 111.731796 |
[
[
1.9543304550558325,
4.42787525534489,
2.8729441764057513
],
[
3.661185726157933,
0.9583517573099228,
6.422628483601953
],
[
5.389742629566166,
3.0841402029877236,
9.912967989390594
],
[
3.682887358464066,
6.553663701022691,
6.3632836821943926
],
[
... | [
[
5.300974574138492,
0,
1.9384983983746291
],
[
2.0430985104835067,
7.512015458332614,
2.630201027421716
],
[
0,
0,
8.21721274
]
] | [
39,
39,
39,
39,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003345593> | Ibam | Fe-Ge-Y | 0.046769 | null | null | 0.010864 | 1,957.442495 | 108.686234 |
[
[
2.1105189204474946,
1.2244865873194046,
5.1695356316483645
],
[
0,
0,
0
],
[
1.395394086278139e-9,
3.8182355064343487,
1.1958033394303174
],
[
2.110518920684256,
1.8723386091991605,
2.310314636757923
],
[
1.15863300530069e-9,
3.17038348455459... | [
[
4.22103784,
0,
2.584640239917929e-16
],
[
-2.110518918157111,
5.042722093753754,
-1.6659507289213191
],
[
0,
0,
8.0312897
]
] | [
39,
39,
39,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm003337564> | C2/m | Fe-Ge-Y | 0.060793 | null | null | 0.001162 | 2,095.610811 | 87.272003 |
[
[
1.2259777399322398,
-5.444272137179328,
-3.430037739506628
],
[
-0.43296669523449255,
-0.6342147315106244,
-1.5400930476434391
],
[
0.3965055223488738,
-3.0392434343449763,
-6.380528803575032
],
[
1.6701106713558032,
-3.013483050134943,
-1.85022576144480... | [
[
4.059676801973714,
0,
-1.1412978834261047
],
[
0.7930110446977472,
-6.078486868689953,
2.8207960328499353
],
[
-4.059676801973714,
0,
-6.649628936573896
]
] | [
39,
39,
39,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | alex<agm002212740> | C2/m | Fe-Ge-Y | 0.076942 | null | null | 0.041144 | 1,996.088592 | 103.885818 |
[
[
0.5377874349450823,
3.680913015,
2.014140852307471
],
[
2.476599367365896,
1.226971005,
3.228224436006665
],
[
1.3078905559258656,
3.680913015,
4.898358624193861
],
[
1.7064962463851128,
1.226971005,
0.3440066641202751
]
] | [
[
3.0143868023109786,
0,
-0.8048590016858641
],
[
-3.005212227839722e-16,
4.90788402,
3.005212227839722e-16
],
[
0,
0,
6.04722429
]
] | [
72,
72,
72,
72
] | [
1,
1,
1
] | alex<agm002088064> | Cmcm | Hf | 0.046723 | null | null | 0 | 2,600 | 123.467461 |
[
[
1.3761979193825793,
1.4921591886571117,
4.843738018790368
],
[
2.873739642956401,
-1.4921591886571122,
2.031669032985735
],
[
0,
0,
0
],
[
0.5591235023792667,
0.6062363995170637,
1.9679202588016667
],
[
3.690814059959714,
-0.6062363995170642,... | [
[
0.34307024504937966,
-4.236067998833536,
1.2074879382238972
],
[
4.249937562338981,
0,
-1.2074879382238972
],
[
-0.34307024504937966,
4.236067998833536,
6.875407051776103
]
] | [
55,
55,
25,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1206528 | I4/mmm | Cs-F-Mn | 0 | 3.4594 | null | 0.034356 | 4,556.466833 | 35.661987 |
[
[
6.661338147750939e-16,
11.885925877329596,
5.290280125080927e-16
],
[
8.5880037839383e-16,
3.961975292443199,
-2.7949527581228034e-15
],
[
0,
0,
0
],
[
1.1114828193885105,
6.35207650736248,
-1.9251447149208003
],
[
-1.1114828193885076,
9.4958... | [
[
1.8676930641200942,
5.282633723257598,
3.2349392800000007
],
[
1.8676930641200942,
5.282633723257598,
-3.234939279999999
],
[
-3.7353861282401875,
5.282633723257598,
0
]
] | [
55,
55,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-557912 | Fm-3m | Cs-F-Mn | 0 | 3.3832 | null | 0.015666 | 4,289.327514 | 23.333954 |
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