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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34
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1,
1,
1
] | alex<agm005199027> | R3m | Er-P-Se-Zr | 0.078368 | null | null | 0.000069 | 2,887.152801 | 85.215973 |
[
[
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[
1.97353... | [
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[
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59,
32,
32,
46,
46,
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7
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1,
1
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[
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[
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45
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1,
1
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[
[
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49,
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28
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1,
1,
1
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[
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69,
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17,
17,
17,
17,
17
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1,
1,
1
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17
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1,
1
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[
[
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1,
1
] | mp-1113474 | Fm-3m | Cu-F-Ni-Rb | 0.023813 | 0 | null | 0.007088 | 3,389.18352 | 55.37537 |
[
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1,
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[
[
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[
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44
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1,
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[
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83
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1,
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[
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[
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45,
45,
45
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1,
1
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[
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34
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1,
1,
1
] | alex<agm004606945> | C2/m | In-P-Se-Tm | 0.067759 | null | null | -0.000163 | 2,899.151799 | 45.217674 |
[
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34,
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34,
34,
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34,
34,
34
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1,
1,
1
] | alex<agm003453282> | Cmcm | Ca-Sb-Se | 0.074138 | null | null | 0.000036 | 2,482.627061 | 32.891712 |
[
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34,
34,
34,
34
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1,
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[
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[
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1,
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] | alex<agm004702138> | R-3m | Ca-Hf-N-W | 0.039062 | null | null | 0.000043 | 2,542.158366 | 172.763336 |
[
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] | [
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67,
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35
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1,
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] | alex<agm004934766> | Fm-3m | Ga-N-O-Sc | 0.023189 | null | null | -0.00008 | 3,401.189308 | 100.973274 |
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[
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1.214856562408504... | [
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[
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[
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[
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53
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3.2496882... | [
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6.705084... | [
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25
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1.... | [
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1,
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] | mp-1078778 | P4/nmm | Ce-Pd-Sb | 0.032793 | 0 | null | 0.008129 | 4,970.941999 | 91.66481 |
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[
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[
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1.48373074653661... | [
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2.0682962... | [
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] | alex<agm004911175> | P2/m | F-Ir-K-Pb | 0.073101 | null | null | 0.004669 | 4,626.949235 | 41.312412 |
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1,
1
] | alex<agm005207228> | Amm2 | Co-Cu-Dy-Pr | 0.057341 | null | null | 0.000757 | 2,805.915129 | 79.565796 |
[
[
8.66537801276237e-16,
2.975235189888729,
-5.870646280214941e-16
],
[
4.440892098500626e-16,
8.925705569666183,
6.336382973870517e-17
],
[
0,
0,
0
],
[
2.220446049250313e-16,
5.950470379777455,
-5.394061552976836e-16
]
] | [
[
1.40253931893011,
3.9669802531849703,
2.4292693600000006
],
[
1.40253931893011,
3.9669802531849703,
-2.4292693599999997
],
[
-2.8050786378602197,
3.9669802531849703,
0
]
] | [
67,
83,
46,
45
] | [
1,
1,
1
] | alex<agm001395601> | F-43m | Bi-Ho-Pd-Rh | 0.096306 | null | null | 0.000002 | 5,897.731098 | 98.466316 |
[
[
3.2052737624999996,
5.373255506396075,
4.723932014509425
],
[
1.0684245875,
0.29430876272672857,
1.620097107403153
],
[
1.0684245874999998,
4.007912212418669,
1.0063594818270276
],
[
1.0684245874999998,
2.021474183871931,
5.458090569329148
],
[
3... | [
[
4.27369835,
0,
2.6168855024244125e-16
],
[
-4.527966022873306e-16,
7.394729690268005,
-1.4536635461614267
],
[
0,
0,
11.63568613
]
] | [
57,
57,
57,
57,
57,
57,
51,
51,
78,
78,
17,
17
] | [
1,
1,
1
] | alex<agm005038715> | P2_1/m | Cl-La-Pt-Sb | 0.099037 | null | null | 0.000879 | 4,595.82203 | 59.639603 |
[
[
2.1100611,
2.1100611,
5.514985305
],
[
2.1100611,
0,
2.695016692970838
],
[
-1.2920397860601714e-16,
2.1100611,
8.334953917029162
],
[
0,
0,
5.514985305
],
[
2.1100611,
0,
9.606470398599338
],
[
-1.2920397860601714e-16,
2.1100... | [
[
4.2201222,
0,
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],
[
-2.584079572120343e-16,
4.2201222,
2.584079572120343e-16
],
[
0,
0,
11.02997061
]
] | [
11,
20,
20,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm004506998> | P-4m2 | Ca-Ge-Na-Pt | 0.094712 | null | null | 0.000056 | 6,942.82023 | 92.249428 |
[
[
1.8434558899999998,
1.84345589,
4.037963555
],
[
1.8434558899999998,
1.84345589,
2.257582355057835e-16
],
[
0,
0,
6.585123563940291
],
[
0,
0,
1.4908035460597084
]
] | [
[
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0,
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],
[
-2.257582355057835e-16,
3.68691178,
2.257582355057835e-16
],
[
0,
0,
8.07592711
]
] | [
19,
68,
79,
79
] | [
1,
1,
1
] | alex<agm001141200> | P4/mmm | Au-Er-K | 0.071233 | null | null | 0.000076 | 1,988.943555 | 44.882244 |
[
[
2.611211015066364,
-1.4243649539408203,
1.7387709578677355
],
[
1.3147950361781344,
1.42436495394082,
4.652145283812818
],
[
0,
0,
0
],
[
1.059898711529863,
-0.9783655241695617,
3.750244455
],
[
2.8661073397146355,
0.9783655241695615,
2.6... | [
[
0.3135887948749533,
-3.913462096678246,
1.109572668319446
],
[
3.9260060512444985,
0,
-1.109572668319446
],
[
-0.3135887948749533,
3.913462096678246,
6.390916241680554
]
] | [
57,
57,
82,
9,
9
] | [
1,
1,
1
] | alex<agm002920319> | I4/mmm | F-La-Pb | 0.068906 | null | null | 0.000046 | 2,468.738049 | 48.20097 |
[
[
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-2.2214308028687406,
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[
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[
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[
0,
0,
-3.588235375
],
[
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0,
... | [
[
-2.047172717541764,
-5.9395111472809665,
-3.4688648894823455
],
[
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0,
-3.4688648894823455
],
[
0,
0,
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]
] | [
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37,
29,
29,
29,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004496816> | R-3m | Cu-F-Ni-Rb | 0 | null | null | 0.025913 | 2,686.598943 | 30.839037 |
[
[
2.220446049250313e-16,
8.323047155051759,
6.661338147750939e-16
],
[
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2.7743490516839193,
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],
[
0,
5.5486981033678395,
6.955820935905521e-16
],
[
0,
0,
0
]
] | [
[
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2.2652465150000003
],
[
1.3078406852161117,
3.699132068911893,
-2.2652465149999994
],
[
-2.615681370432223,
3.699132068911893,
0
]
] | [
21,
73,
77,
44
] | [
1,
1,
1
] | alex<agm001312026> | F-43m | Ir-Ru-Sc-Ta | 0.080163 | null | null | -0.000072 | 6,988.926198 | 202.721832 |
[
[
-1.0463039593781609e-16,
1.708744039680075,
6.602089609680076
],
[
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3.1846015303199255
],
[
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3.1846015303199247,
1.7087440396800753
],
[
-4.042613954089351e-16,
6.602089609680076,
8.077947... | [
[
3.561499,
0,
2.1807891752582497e-16
],
[
-5.99261998942238e-16,
9.78669114,
5.99261998942238e-16
],
[
0,
0,
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]
] | [
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66,
66,
66,
72,
72,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm005133715> | P4/mbm | Dy-Hf-Rh-Si | 0.001701 | null | null | 0.000019 | 5,254.166285 | 145.031876 |
[
[
1.6825364637962346,
4.825385142383865,
8.253107193726233
],
[
1.9238081913140927e-10,
1.4934248697473063,
7.125503757675534
],
[
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1.903582856158199,
3.095896743726234
],
[
1.682536480674435,
5.235543128794758,
1.9682933076755345
]... | [
[
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0,
2.0605129146806547e-16
],
[
-1.682536479133184,
6.728967998542064,
4.247156464976356e-16
],
[
0,
0,
10.3144209
]
] | [
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58,
58,
58,
40,
40,
44,
44,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm005151974> | Cmc2_1 | Ce-N-Ru-Zr | 0.078658 | null | null | 0.000774 | 3,593.114396 | 185.767731 |
[
[
1.3200994544094524,
-0.6554450300053667,
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],
[
-1.1455606907694493,
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[
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-3.878228767665689
],
[
0.3141753899526289,
-5.811317665937658,
1.375070186206933
... | [
[
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0,
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[
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1.899529623468852
],
[
-3.9591062653618514,
0,
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]
] | [
65,
65,
65,
65,
65,
65,
83,
15,
15,
15,
16,
16
] | [
1,
1,
1
] | alex<agm004611078> | C2/m | Bi-P-S-Tb | 0.06226 | null | null | -0.000184 | 3,598.045474 | 60.736732 |
[
[
1.3226803525436668,
-0.8030731025663027,
-3.3082778844806557
],
[
-1.1371363535016814,
-3.3547703250095915,
-4.94483438279327
],
[
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-4.00677788540868
],
[
0.3083504541149862,
-5.771366823773769,
-7.71908872656116
... | [
[
3.9576391442892778,
0,
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],
[
0.4012636898489018,
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1.7448940801106665
],
[
-3.9576391442892778,
0,
-8.149833353973351
]
] | [
65,
65,
65,
65,
65,
65,
83,
15,
15,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004611077> | C2/m | Bi-P-S-Tb | 0.065938 | null | null | -0.000035 | 3,499.74157 | 57.87244 |
[
[
2.2817132872782784,
7.007099993956343,
11.563736071168384
],
[
2.263055944804648e-8,
2.4261428911534315,
9.27989500106078
],
[
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2.7378793222917923,
4.781663186168382
],
[
2.2817132416200403,
7.3188364250947044,
2.4978221160607803
... | [
[
4.56342653,
0,
2.7942928465543065e-16
],
[
-2.2817132657494006,
9.744979316248136,
6.128462147633474e-16
],
[
0,
0,
13.56414577
]
] | [
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19,
19,
19,
1,
1,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm005151384> | Cmc2_1 | Br-H-K-Pb | 0.025541 | null | null | 0.000103 | 5,391.406078 | 7.527007 |
[
[
-3.3108645449999994,
1.9115285363061387,
2.8207047596683354e-32
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[
0,
0,
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],
[
-3.3108645450000003,
-1.9115285363061383,
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[
-2.470956779127302,
-3.6900874201461753,
-2.484935234847443
],
[
-4.43118783759562,
... | [
[
-3.3108645450000007,
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],
[
-3.310864544999999,
5.7345856089184135,
4.054639667444708e-16
],
[
0,
0,
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]
] | [
55,
67,
28,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005099314> | P312 | Cl-Cs-Ho-Ni | 0.022099 | null | null | 0.006633 | 3,014.215771 | 9.934752 |
[
[
0,
0,
0
],
[
-5.145752723102345,
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[
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[
-3.3941040320729785,
-2.0684912505570088,
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],
[
-2.6409000102718108,
-1.6094611459... | [
[
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],
[
-4.6547183247402755,
0,
-1.343434074065031
],
[
0,
0,
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]
] | [
59,
68,
68,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm004808138> | R-3m | Er-Mg-Pd-Pr | 0.065336 | null | null | 0.000006 | 5,285.666439 | 90.267418 |
[
[
1.5676203779197158,
-1.2535179729899868,
3.342548745
],
[
2.004703856547339,
2.5070359459799745,
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],
[
3.5723242344670556,
1.2535179729899875,
0.9319685151339947
],
[
0,
0,
0
],
[
1.7184386184556806,
-1.577253079056668,
0... | [
[
1.1305368992920926,
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2.410580229866005
],
[
5.139944612386771,
0,
-2.410580229866005
],
[
-1.1305368992920926,
5.014071891959949,
4.274517260133996
]
] | [
59,
29,
29,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004897743> | I-4 | Ag-Cu-F-Pr | 0.055924 | null | null | 0.011566 | 1,906.674919 | 47.279175 |
[
[
1.1102230246251565e-15,
15.23838987281851,
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],
[
1.3445201429074835e-16,
5.079463290939506,
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],
[
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10.158926581879008,
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],
[
0,
0,
0
],
[
2.572918754091446,
... | [
[
2.3944819585409736,
6.772617721252671,
4.147364410000001
],
[
2.3944819585409736,
6.772617721252671,
-4.147364409999999
],
[
-4.788963917081946,
6.772617721252671,
0
]
] | [
37,
37,
81,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1114115 | Fm-3m | Br-In-Rb-Tl | 0.039141 | 1.8665 | null | 0 | 6,076.737057 | 8.717628 |
[
[
-5.5352797113579975,
0,
7.546842736566485
],
[
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0,
3.256817229730186
],
[
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],
[
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-3.698526309300173,
-0.4446373342584709
],
[
-10.200586240071647,
... | [
[
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0,
-1.726433391851664
],
[
-3.400195413004515,
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],
[
-6.800390826855512,
0,
12.530093358148337
]
] | [
37,
37,
37,
37,
11,
11,
73,
73,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004762629> | Fddd | Na-Rb-Ta-Te | 0.033856 | null | null | 0.000016 | 4,977.692834 | 8.95892 |
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