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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[
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[
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28,
28,
28,
28,
32,
32
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1,
1
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[
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49
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[
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28,
28,
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28,
28,
28,
32
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1,
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[
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32,
32
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1,
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[
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28,
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32
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1,
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] | alex<agm002294919> | P6_3/mmc | Ge-Nd-Ni | 0.055316 | null | null | 0.000139 | 2,277.34805 | 117.535866 |
[
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51
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1,
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[
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[
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[
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31,
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51
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1,
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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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31,
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1,
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[
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[
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3.2520895411... | [
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[
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31,
51,
51
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1,
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] | alex<agm002275922> | P-62m | Ga-La-Sb | 0.012619 | null | null | 0.001253 | 3,090.745772 | 47.133904 |
[
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31,
31,
51
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1,
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[
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60,
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1,
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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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1,
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[
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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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1,
1
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35
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1,
1
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35
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1,
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35
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1,
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] | alex<agm002202313> | C2/m | Br-C-La | 0 | null | null | 0.00168 | 4,637.449427 | 15.956897 |
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35
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5.98... | [
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1,
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7.3... | [
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] | alex<agm001079761> | I4/mmm | Cl-Cs-Ni | 0.065429 | null | null | 0.009159 | 4,065.102394 | 17.653124 |
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[
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[
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82
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1,
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82
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60,
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[
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[
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82
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82
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[
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30,
30,
82,
82
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[
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82
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[
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30,
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1,
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] | alex<agm003645440> | P4/mmm | Pb-Pr-Zn | 0.027294 | null | null | 0.000749 | 2,602.866882 | 58.048332 |
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[
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30,
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82
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] | alex<agm003554518> | Pmm2 | Pb-Pr-Zn | 0.058872 | null | null | 0.002207 | 2,391.106087 | 53.238625 |
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30,
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82
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] | alex<agm003501529> | P-62m | Pb-Pr-Zn | 0.044754 | null | null | 0.011246 | 2,634.270124 | 51.446556 |
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59,
59,
59,
30,
30,
82
] | [
1,
1,
1
] | alex<agm003531494> | C2/m | Pb-Pr-Zn | 0.051228 | null | null | 0.000135 | 2,809.037295 | 41.923958 |
[
[
2.903506369535123e-33,
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2.9522740417742206
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[
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5.594126739112889
],
[
1.5655543733180202e-16,
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],
[
2.08437015,
3.285077236530694e-16,
5.2879713797222... | [
[
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0,
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],
[
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],
[
3.7492733375550294e-16,
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] | [
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71,
71,
47,
47,
47,
32,
32,
32
] | [
1,
1,
1
] | mp-1205963 | P-62m | Ag-Ge-Lu | 0 | 0 | null | null | 2,338.923165 | 85.447762 |
[
[
0,
0,
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[
0,
0,
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[
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[
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],
[
-2.232299,
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],... | [
[
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[
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[
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0,
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] | [
71,
71,
47,
47,
32,
32
] | [
1,
1,
1
] | alex<agm002152370> | P6_3mc | Ag-Ge-Lu | 0.058938 | null | null | -0.000048 | 2,338.923165 | 77.60688 |
[
[
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[
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[
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[
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[
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... | [
[
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[
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] | [
62,
15,
15,
46,
46
] | [
1,
1,
1
] | mp-1206125 | I4/mmm | P-Pd-Sm | 0 | 0 | null | -0.000113 | 5,844.485107 | 129.995148 |
[
[
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[
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[
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[
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... | [
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[
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] | [
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62,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm002305676> | I4_1md | P-Pd-Sm | 0.045752 | null | null | 0.000035 | 5,127.447078 | 105.833908 |
[
[
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[
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[
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] | [
[
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[
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] | [
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15,
46
] | [
1,
1,
1
] | alex<agm002305675> | P-6m2 | P-Pd-Sm | 0.030162 | null | null | -0 | 5,127.447078 | 116.747253 |
[
[
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[
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[
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[
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[
1... | [
[
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0,
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[
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[
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0,
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] | [
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62,
62,
62,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002233388> | Pnma | P-Pd-Sm | 0.049522 | null | null | -0 | 5,127.447078 | 102.977928 |
[
[
0,
0,
0
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[
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[
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[
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[
2.6729382781050024,
0,
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[
0.695... | [
[
3.9796816822918353,
0,
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[
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4.19726362,
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[
0,
0,
6.97006477
]
] | [
62,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003457079> | Cmmm | P-Pd-Sm | 0.002919 | null | null | 0 | 6,563.589749 | 144.742996 |
[
[
-2.44070783216362e-16,
3.9859783798282673,
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[
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[
2.21787065,
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],
[
2.21787065,
3.1150693380165184,
4.721468132117433
],
[
... | [
[
4.4357413,
0,
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],
[
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4.614801313176584,
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],
[
0,
0,
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] | [
3,
3,
60,
60,
60,
49,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003350897> | Cmmm | In-Li-Nd | 0.074175 | null | null | 0.000002 | 2,405.122951 | 43.472111 |
[
[
3.159181157248872,
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[
2.120780744520257,
3.3801536035742163,
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[
3.678386110023811,
4.609951584286643,
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],
[
1.601575791745318,
1.4555123320496044,
... | [
[
3.8944290464198543,
0,
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[
1.3855328553492743,
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2.6660109137044796
],
[
0,
0,
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]
] | [
62,
62,
62,
15,
15,
15,
15,
46,
46
] | [
1,
1,
1
] | alex<agm003340117> | C2/m | P-Pd-Sm | 0.099267 | null | null | -0.000059 | 4,738.336434 | 85.579613 |
[
[
0,
0,
0
],
[
3.9561328784713607,
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[
1.3232874307948155,
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],
[
0.7054382695434314,
2.808143588803829,
4.176391299166144
],
[
3.2973858448453086,
3.055373842108169,
... | [
[
3.8685437701793135,
0,
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[
1.4108765390868627,
5.616287177607658,
2.169080928332289
],
[
0,
0,
6.18370167
]
] | [
62,
15,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003476680> | Immm | P-Pd-Sm | 0.028933 | null | null | -0.00003 | 6,768.937994 | 122.7855 |
[
[
2.036839,
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2.4944083617284956e-16
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[
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0,
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[
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2.036839,
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[
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2.036839,
4.988504049835623
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[
2.036839,
0,
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[
2.036839... | [
[
4.073678,
0,
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],
[
-2.4944083617284956e-16,
4.073678,
2.4944083617284956e-16
],
[
0,
0,
7.16646912
]
] | [
62,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002378811> | P4/mmm | P-Pd-Sm | 0.031091 | null | null | 0.000001 | 6,841.39502 | 140.016861 |
[
[
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[
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[
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3.1129687953426957,
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],
[
-2.9070355811046666,
-1.7681570613670163,
-2.81930381167534... | [
[
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0,
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],
[
-0.822715930533527,
6.225937590685391,
-3.056347102113422
],
[
0.822715930533527,
-6.225937590685391,
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]
] | [
62,
62,
62,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003379332> | Immm | P-Pd-Sm | 0.048233 | null | null | 0.000022 | 5,432.094462 | 118.796097 |
[
[
2.0390440235999994,
5.189124,
7.174575397206
],
[
0.7467559763999997,
5.189124,
3.5049823972060006
],
[
3.5325559764,
1.729708,
0.16461060279400033
],
[
4.824844023600001,
1.729708,
3.8342036027940005
],
[
3.5196298643999993,
5.189124,
4.... | [
[
5.5716,
0,
3.4116210530646967e-16
],
[
-4.23656273131914e-16,
6.918832,
4.23656273131914e-16
],
[
0,
0,
7.339186
]
] | [
70,
70,
70,
70,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-1189833 | Pnma | Pd-Si-Yb | 0 | 0 | null | 0.000006 | 5,476.856163 | 105.787666 |
[
[
1.92472136223119,
4.6447856122369675,
1.7713281400000005
],
[
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0.6096751922317176,
5.313984420000001
],
[
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1.7713281400000003
],
[
1.924721363260601,
2.9179084350081435,
5.313984420000001
... | [
[
3.84944273,
0,
2.3571038588977743e-16
],
[
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5.254460804468685,
3.426490328736202e-16
],
[
0,
0,
7.08531256
]
] | [
70,
70,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002242194> | Cmcm | Pd-Si-Yb | 0.066288 | null | null | -0.00059 | 5,476.856163 | 104.766037 |
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