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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33,
33
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1,
1
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[
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77
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2.540308713... | [
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17,
17,
17
] | [
1,
1,
1
] | alex<agm004928365> | P2_1/c | Cl-Cs-In-Y | 0 | null | null | 0 | 3,480.724144 | 10.213815 |
[
[
0,
0,
-4.921210655
],
[
-3.790725360455957,
0,
-6.704154981308039
],
[
-9.057514959755094,
-3.4915373578428532,
-10.270043633924118
],
[
-5.266789599299137,
-3.4915373578428532,
-13.408309962616078
],
[
-9.057514959755094,
-3.4915373578428532... | [
[
-2.952128477686359,
-6.9830747156857065,
-3.565888652616078
],
[
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0,
-3.565888652616078
],
[
0,
0,
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]
] | [
55,
55,
55,
62,
62,
62,
41,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004690870> | R-3m | Cs-Nb-Se-Sm | 0.069527 | null | null | 0.001939 | 3,689.32798 | 16.792322 |
[
[
0.5170052044704921,
0,
1.4396552524050983
],
[
3.1015513125609466,
2.18197167,
2.9901985228002324
],
[
2.0947117740206567,
2.18197167,
0.18654815824885612
],
[
1.471080540737109,
0,
4.096378158034551
]
] | [
[
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0,
-1.290011575646463
],
[
-2.672144621495705e-16,
4.36394334,
2.672144621495705e-16
],
[
0,
0,
5.64639662
]
] | [
62,
68,
78,
45
] | [
1,
1,
1
] | alex<agm005205930> | Amm2 | Er-Pt-Rh-Sm | 0.067928 | null | null | -0.000038 | 5,820.464305 | 120.160568 |
[
[
2.506887840712857,
0,
3.838319048948912
],
[
0.8121335950702063,
1.4636500702893138,
6.935904686368374
],
[
3.4478513798472954,
3.4205002205433224,
3.250375245084461
],
[
-0.3768953532541062,
2.442075145416318,
4.264430941777507
],
[
0.4511301531... | [
[
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0,
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[
-0.7537907065082124,
4.884150290832636,
2.5096418335550124
],
[
0,
0,
6.01922005
]
] | [
30,
47,
47,
79,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004956793> | P-1 | Ag-Au-F-Zn | 0.077371 | null | null | 0.00679 | 1,341.423838 | 52.822643 |
[
[
2.44652575,
0,
3.257097385600692
],
[
-1.498064964384539e-16,
2.44652575,
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],
[
2.44652575,
2.44652575,
6.357129925
],
[
0,
0,
6.357129925
],
[
2.44652575,
0,
10.884528973602157
],
[
-1.498064964384539e-16,
2.... | [
[
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0,
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[
-2.996129928769078e-16,
4.8930515,
2.996129928769078e-16
],
[
0,
0,
12.71425985
]
] | [
37,
37,
13,
48,
48,
48,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm004523746> | P-4m2 | Al-Cd-Rb-Sn | 0.023593 | null | null | 0.000168 | 2,228.479222 | 34.343517 |
[
[
2.17617092,
2.19390316,
2.6758986170544076e-16
],
[
-1.3433782412666319e-16,
2.19390316,
2.443356985
],
[
0,
0,
0
],
[
2.17617092,
0,
2.443356985
]
] | [
[
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0,
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[
-2.6867564825332637e-16,
4.38780632,
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],
[
0,
0,
4.88671397
]
] | [
21,
49,
50,
80
] | [
1,
1,
1
] | alex<agm005214551> | Pmmm | Hg-In-Sc-Sn | 0.014802 | null | null | -0.000056 | 2,596.055792 | 61.527588 |
[
[
0.23421485640514766,
0.6899867919022561,
2.3654658957295593
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[
3.4759851494047758,
2.893820653097744,
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[
6.249325729594108,
6.477628098097744,
7.076278359419587
],
[
3.0075554365944797,
4.273794236902257,
2.3554062318450137
],
[... | [
[
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0,
-0.06351847485085406
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[
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7.16761489,
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],
[
0,
0,
9.50526273
]
] | [
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57,
57,
57,
21,
21,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004967100> | P2_1/c | La-S-Sc-Ti | 0.026106 | null | null | 0.004471 | 2,366.671879 | 60.360313 |
[
[
-1.930512684815615e-17,
4.427073712780143,
4.277794229956563e-17
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[
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13.281221138340428,
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[
0,
0,
0
],
[
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8.854147425560287,
1.7763568394002505e-15
],
[
-0.9955943143346649,
... | [
[
2.0869425620796966,
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3.614690550000001
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[
2.0869425620796966,
5.902764950373523,
-3.6146905499999993
],
[
-4.173885124159392,
5.902764950373523,
0
]
] | [
37,
37,
49,
28,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004931347> | Fm-3m | Cl-In-Ni-Rb | 0.077204 | null | null | 0.00412 | 2,983.616523 | 14.981547 |
[
[
2.11071671,
0,
2.608261253466315
],
[
-1.2924412314041661e-16,
2.11071671,
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],
[
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],
[
0,
0,
0
],
[
2.11071671,
0,
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],
[
-1.2924412314041661e-16,
... | [
[
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0,
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],
[
-2.5848824628083323e-16,
4.22143342,
2.5848824628083323e-16
],
[
0,
0,
10.40408047
]
] | [
58,
58,
30,
30,
30,
30,
31,
14,
14,
14
] | [
1,
1,
1
] | alex<agm004521307> | P-4m2 | Ce-Ga-Si-Zn | 0.046696 | null | null | 0.011895 | 2,274.28826 | 89.218819 |
[
[
0.9823133724999998,
1.231652920338975,
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[
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[
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[
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5.127589825003994,
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],
[
... | [
[
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0,
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],
[
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6.359242745342969,
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],
[
0,
0,
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]
] | [
20,
20,
20,
20,
31,
31,
32,
32,
7,
7
] | [
1,
1,
1
] | alex<agm002164279> | P2_1/m | Ca-Ga-Ge-N | 0.014548 | null | null | 0.000048 | 1,681.538412 | 53.248459 |
[
[
7.600070312364002,
5.301149808931232,
10.928219387019348
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[
3.0386277200887126,
2.120938835638176,
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[
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[
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],
... | [
[
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0,
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[
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],
[
0,
0,
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] | [
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39,
49,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004958196> | R3 | Cl-Cs-In-Y | 0.013288 | null | null | 0.000012 | 2,720.613251 | 8.841405 |
[
[
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[
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0
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[
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[
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[
-2.691289460689789,
-1.64668750269... | [
[
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[
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0,
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[
0,
0,
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]
] | [
20,
59,
68,
68,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm004804520> | R-3m | Au-Ca-Er-Pr | 0.046461 | null | null | 0.000373 | 1,781.384352 | 69.655067 |
[
[
2.8875418299999995,
4.27589220589155,
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[
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[
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[
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1.4252974019638498,
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[
0,... | [
[
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0,
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[
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5.701189607855399,
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[
0,
0,
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] | [
25,
25,
81,
81,
79,
79,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005006658> | Cmme | Au-Mn-S-Tl | 0.042778 | null | null | 0.040949 | 3,244.46268 | 18.225351 |
[
[
0,
0,
0
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[
1.9779819901731073,
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[
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[
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3.131302978294649,
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],
[
3.1140653461342396,
0.9432498486527856,
... | [
[
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0,
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[
2.745383207805054,
6.262605956589298,
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[
0,
0,
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] | [
55,
80,
80,
83,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004788549> | I222 | Bi-Cs-Hg-S | 0.053169 | null | null | 0.000043 | 3,928.763394 | 9.724234 |
[
[
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[
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[
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3.1905645888954495,
1.749452216104551
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[
-4.096118412345533e-16,
6.689469021104551,
8.13058139... | [
[
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0,
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[
-6.049775767977384e-16,
9.88003361,
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[
0,
0,
9.88003361
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] | [
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20,
4,
4,
4,
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49,
49,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm005143527> | P4/mbm | Be-Ca-In-Pd | 0 | null | null | 0.000263 | 6,279.395691 | 92.424286 |
[
[
4.440892098500626e-16,
9.12351958233049,
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[
2.220446049250313e-16,
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[
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[
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0,
0
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] | [
[
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[
1.4336227922120328,
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[
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4.054897592146884,
0
]
] | [
63,
30,
48,
31
] | [
1,
1,
1
] | alex<agm001325118> | F-43m | Cd-Eu-Ga-Zn | 0.067211 | null | null | 0.077744 | 2,187.630004 | 58.942478 |
[
[
0.5332850352524101,
0,
1.464229151727229
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[
3.162878753456501,
2.246793255,
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[
2.131748207684077,
2.246793255,
0.1730588557747712
],
[
1.4778694370684866,
0,
4.057754107930201
]
] | [
[
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0,
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[
-2.7515281680816127e-16,
4.49358651,
2.7515281680816127e-16
],
[
0,
0,
5.68003595
]
] | [
57,
65,
78,
45
] | [
1,
1,
1
] | alex<agm005205912> | Amm2 | La-Pt-Rh-Tb | 0.019537 | null | null | -0.000001 | 5,910.815432 | 101.963341 |
[
[
4.440892098500626e-16,
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[
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[
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0
],
[
1.1102230246251565e-16,
2.6851286290861576,
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]
] | [
[
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[
1.26578177465664,
3.58017150544821,
-2.1923983449999995
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[
-2.5315635493132795,
3.58017150544821,
0
]
] | [
13,
75,
76,
74
] | [
1,
1,
1
] | alex<agm001391279> | F-43m | Al-Os-Re-W | 0.045979 | null | null | 0.000011 | 5,386.162024 | 278.088715 |
[
[
2.220446049250313e-16,
8.26945083753837,
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[
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0
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[
1.1102230246251565e-16,
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2.220446049250313e-16
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[
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0,
0
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] | [
[
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[
1.299418836424924,
3.675311483350387,
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[
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3.675311483350387,
0
]
] | [
21,
28,
50,
45
] | [
1,
1,
1
] | alex<agm001333700> | F-43m | Ni-Rh-Sc-Sn | 0.038405 | null | null | -0.00004 | 4,007.570619 | 145.372894 |
[
[
8.881784197001252e-16,
14.096644503914732,
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[
1.7428858747859167e-16,
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[
4.440892098500626e-16,
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[
0,
0,
0
],
[
2.246997628610495,
... | [
[
2.215073982376485,
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[
2.215073982376485,
6.265175335073214,
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[
-4.430147964752969,
6.265175335073214,
0
]
] | [
55,
55,
47,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-1112940 | Fm-3m | Ag-Cl-Cs-Sb | 0 | 1.6624 | null | -0.000002 | 3,500.553605 | 15.900498 |
[
[
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[
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[
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[
0.10072310154933711,
-2.4074051828132887,
0.4458113039007998... | [
[
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0,
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[
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2.4907089421024726
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[
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0,
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] | [
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56,
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56,
56,
56,
83,
78,
78,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004598357> | C2/m | Ba-Bi-Cl-Pt | 0.050351 | null | null | 0.002719 | 4,484.602503 | 25.425856 |
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