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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1.809181176... | [
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[
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[
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1,
1,
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] | alex<agm003063190> | C2/m | Cs-F-Mn | 0.074088 | null | null | 0.043657 | 4,010.044085 | 19.605158 |
[
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[
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[
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] | alex<agm002269966> | Fm-3m | Cs-F-Mn | 0.055995 | null | null | 0.01817 | 4,689.855612 | 24.752445 |
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[
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1,
1,
1
] | mp-1209227 | Pm-3m | Br-Ca-Rb | 0.023974 | 4.0839 | null | -0.000006 | 6,096.889923 | 9.94355 |
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[
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] | mp-1209238 | Pnma | Br-Ca-Rb | 0 | 4.626 | null | null | 6,096.889923 | 7.439429 |
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] | mp-998198 | Cm | Br-Ca-Rb | 0.024425 | 4.0722 | null | -0.000006 | 6,096.889923 | 8.500085 |
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... | [
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] | alex<agm003053665> | Cmce | Br-Ca-Rb | 0.054888 | null | null | 0 | 6,096.889923 | 7.524547 |
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] | alex<agm004466833> | Fmm2 | Hf | 0.075946 | null | null | 0.000419 | 2,600 | 113.284836 |
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] | alex<agm003053655> | P3 | Br-Ca-Rb | 0.018398 | null | null | -0 | 6,096.889923 | 10.526747 |
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] | alex<agm003053648> | C2/m | Br-Ca-Rb | 0.018161 | null | null | -0 | 6,096.889923 | 13.196209 |
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-18.28283856
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] | [
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37,
20,
20,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053672> | P6_3/mmc | Br-Ca-Rb | 0.083092 | null | null | 0 | 6,096.889923 | 9.378174 |
[
[
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[
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[
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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,
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] | [
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37,
20,
20,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053656> | R-3 | Br-Ca-Rb | 0.014707 | null | null | -0 | 6,096.889923 | 7.897039 |
[
[
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[
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[
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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,
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] | [
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37,
20,
20,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053653> | R-3 | Br-Ca-Rb | 0.008715 | null | null | -0 | 6,096.889923 | 10.015699 |
[
[
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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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[
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0,
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] | [
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37,
20,
20,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053654> | P1 | Br-Ca-Rb | 0.015762 | null | null | 0 | 6,096.889923 | 8.76287 |
[
[
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[
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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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[
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0,
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] | [
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053667> | C2/c | Br-Ca-Rb | 0.030859 | null | null | 0 | 6,096.889923 | 6.711564 |
[
[
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[
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[
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[
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[
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3.49... | [
[
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[
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[
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35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053677> | Pnma | Br-Ca-Rb | 0.035206 | null | null | 0.000205 | 6,096.889923 | 8.989158 |
[
[
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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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37,
20,
20,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053661> | C2/m | Br-Ca-Rb | 0.074095 | null | null | -0 | 6,096.889923 | 7.122659 |
[
[
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[
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[
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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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[
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0,
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] | [
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70,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-1024947 | Cmcm | Bi-Yb | 0 | 0 | null | 0.000016 | 5,150.904703 | 39.829292 |
[
[
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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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35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053664> | P2_1/c | Br-Ca-Rb | 0.019898 | null | null | 0 | 6,096.889923 | 7.693366 |
[
[
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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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] | [
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37,
20,
20,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002141143> | Cmcm | Br-Ca-Rb | 0.002752 | null | null | 0 | 6,096.889923 | 10.975404 |
[
[
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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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[
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35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003053666> | Cmce | Br-Ca-Rb | 0.035944 | null | null | -0 | 6,096.889923 | 9.845109 |
[
[
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[
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[
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... | [
[
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[
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] | [
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20,
20,
35,
35,
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35,
35,
35
] | [
1,
1,
1
] | alex<agm003053660> | Cmcm | Br-Ca-Rb | 0.088134 | null | null | 0 | 6,096.889923 | 13.78085 |
[
[
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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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] | [
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35,
35,
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35,
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35
] | [
1,
1,
1
] | alex<agm003053659> | P2_1/m | Br-Ca-Rb | 0.077829 | null | null | 0.000014 | 6,096.889923 | 7.025542 |
[
[
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[
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[
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[
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[
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] | [
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] | [
1,
1,
1
] | alex<agm002141141> | R3c | Br-Ca-Rb | 0.008121 | null | null | -0.000008 | 6,096.889923 | 7.161541 |
[
[
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[
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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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20,
35,
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35,
35
] | [
1,
1,
1
] | alex<agm003659168> | I4 | Br-Ca-Rb | 0.086139 | null | null | 0.000087 | 6,229.333415 | 8.057092 |
[
[
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[
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... | [
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[
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] | [
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35
] | [
1,
1,
1
] | alex<agm001077044> | I4/mmm | Br-Ca-Rb | 0.017278 | null | null | -0 | 6,202.219024 | 8.395463 |
[
[
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[
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[
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... | [
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] | [
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] | [
1,
1,
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] | alex<agm003446339> | C2/m | Br-Ca-Rb | 0.016741 | null | null | 0.000029 | 6,202.219024 | 8.61967 |
[
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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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83,
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83
] | [
1,
1,
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] | mp-1187914 | Pm-3m | Bi-Yb | 0.017235 | 0 | null | 0.000065 | 5,372.715259 | 48.688789 |
[
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... | [
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[
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] | [
1,
1,
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] | alex<agm003350230> | I4/mmm | Br-Ca-Rb | 0.017535 | null | null | 0 | 6,159.27582 | 7.831541 |
[
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[
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[
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... | [
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[
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] | [
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] | [
1,
1,
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] | alex<agm003347487> | I4/mmm | Br-Ca-Rb | 0.072254 | null | null | 0.002338 | 6,086.74147 | 8.538349 |
[
[
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[
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] | [
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] | alex<agm003492619> | P2_1/c | O-Re-Tb | 0.06667 | null | null | 0.008054 | 2,746.116508 | 135.548325 |
[
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[
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[
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[
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003758388> | C2/c | O-Re-Tb | 0 | null | null | -0 | 2,698.355653 | 130.511566 |
[
[
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[
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[
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[
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-4.508373153746... | [
[
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],
[
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0,
0.9920009922609607
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[
0,
0,
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] | [
65,
65,
65,
65,
65,
65,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003687857> | R-3 | O-Re-Tb | 0 | null | null | 0.003693 | 2,753.133681 | 143.03363 |
[
[
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5.773973229187726,
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[
0,
0,
0
],
[
2.220446049250313e-16,
8.660959843781589,
5.154527138451215e-16
]
] | [
[
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[
1.3609385415827429,
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[
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3.84931548612515,
0
]
] | [
71,
83,
78
] | [
1,
1,
1
] | mp-1206992 | F-43m | Bi-Lu-Pt | 0 | 0 | null | 0.00001 | 6,168.136132 | 106.143166 |
[
[
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6.666822203578428
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[
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[
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2.5285114885784283
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[
2.0361287000000003,
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5.13010... | [
[
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0,
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[
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4.138310715000002
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[
4.3889898744789655e-16,
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] | [
71,
71,
71,
71,
71,
71,
83,
83,
78
] | [
1,
1,
1
] | alex<agm002285006> | P-62m | Bi-Lu-Pt | 0.003149 | null | null | 0.000107 | 4,532.838142 | 70.318054 |
[
[
2.834104045,
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3.4707764471598167e-16
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[
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0,
0
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[
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[
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0,
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[
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0,
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[
-1.7353882235799083e-16,
2.834104045,
1.7353882... | [
[
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0,
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[
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5.66820809,
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[
0,
0,
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] | [
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22,
22,
22,
41,
41,
41,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | mp-1208235 | P4/mmm | Al-Nb-Ti | 0.043686 | 0 | null | 0.000129 | 4,210.130042 | 117.123444 |
[
[
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[
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[
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[
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0,
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[
-5.3... | [
[
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[
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6.81778357779067,
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],
[
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0,
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] | [
70,
70,
70,
70,
70,
70,
70,
70,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-23310 | I-43d | Bi-Yb | 0 | 0 | null | -0 | 4,478.309322 | 39.577847 |
[
[
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[
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[
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[
3.5122614674999997,
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],
[
... | [
[
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0,
2.867519842628307e-16
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[
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[
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0,
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] | [
22,
22,
22,
22,
41,
41,
13,
13
] | [
1,
1,
1
] | mp-1217093 | Cmcm | Al-Nb-Ti | 0 | 0 | null | 0.000035 | 4,627.229407 | 139.657776 |
[
[
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2.54836618
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[
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[
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[
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0,
0
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] | [
[
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[
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0,
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[
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] | [
22,
22,
41,
13
] | [
1,
1,
1
] | alex<agm004424061> | I4/mmm | Al-Nb-Ti | 0.068277 | null | null | -0.000002 | 4,627.229407 | 128.168243 |
[
[
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[
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0,
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[
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2.0237122477501068e-16
],
[
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3.11506176
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] | [
[
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0,
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[
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3.30497291,
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],
[
0,
0,
6.23012352
]
] | [
22,
22,
41,
13
] | [
1,
1,
1
] | alex<agm001116484> | P4/mmm | Al-Nb-Ti | 0.052686 | null | null | 0.000078 | 4,627.229407 | 136.052673 |
[
[
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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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[
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3.735097420577299,
0
]
] | [
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22,
41,
13
] | [
1,
1,
1
] | alex<agm002633967> | Fm-3m | Al-Nb-Ti | 0.053768 | null | null | -0.000048 | 4,627.229407 | 141.331665 |
[
[
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[
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[
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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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3.33918982,
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[
0,
0,
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]
] | [
22,
22,
22,
22,
22,
41,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003638707> | P4/mmm | Al-Nb-Ti | 0.083924 | null | null | 0.0002 | 2,972.591561 | 112.249825 |
[
[
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[
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[
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[
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[
1.54593... | [
[
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[
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[
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0,
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] | [
22,
22,
41,
41,
13,
13
] | [
1,
1,
1
] | alex<agm003601473> | Cmcm | Al-Nb-Ti | 0.059635 | null | null | 0 | 5,491.015645 | 132.506073 |
[
[
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[
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[
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1.6122586938536703,
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] | [
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0,
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[
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[
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] | [
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41,
13
] | [
1,
1,
1
] | alex<agm002054862> | Imm2 | Al-Nb-Ti | 0.0814 | null | null | 0.001792 | 5,491.015645 | 133.445663 |
[
[
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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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70,
70,
70,
83,
83
] | [
1,
1,
1
] | alex<agm002192848> | I4/mmm | Bi-Yb | 0 | null | null | -0.000063 | 4,191.850833 | 26.214935 |
[
[
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[
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[
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[
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[
0.6377548295... | [
[
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0,
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[
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[
0,
0,
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]
] | [
22,
22,
41,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003416041> | Cmmm | Al-Nb-Ti | 0.000148 | null | null | 0.00017 | 3,901.163552 | 120.998543 |
[
[
1.1450050250000001,
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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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] | [
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22,
22,
22,
22,
22,
41,
41,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003546231> | P6_3/m | Al-Nb-Ti | 0.055658 | null | null | -0.000001 | 3,554.1826 | 117.900093 |
[
[
3.4186143675,
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[
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[
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[
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[
1.139538122499999... | [
[
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[
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[
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0,
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] | [
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22,
22,
22,
22,
22,
22,
22,
41,
41,
13,
13
] | [
1,
1,
1
] | alex<agm003749012> | Cmcm | Al-Nb-Ti | 0.087389 | null | null | -0.000192 | 3,696.433611 | 130.419235 |
[
[
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[
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[
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[
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-1.026611895093171,
-4.0764020767580025... | [
[
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[
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],
[
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]
] | [
22,
22,
22,
41,
41,
13,
13,
13
] | [
1,
1,
1
] | alex<agm003331936> | Immm | Al-Nb-Ti | 0.044163 | null | null | 0.000595 | 4,741.851558 | 130.964432 |
[
[
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[
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[
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[
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],
[
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2.293000874433174,
5.803860... | [
[
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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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22,
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41,
41,
41,
13,
13,
13,
13
] | [
1,
1,
1
] | alex<agm002955306> | P4/mbm | Al-Nb-Ti | 0.061571 | null | null | 0.000156 | 6,138.524367 | 151.298172 |
[
[
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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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[
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] | [
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23,
23,
23,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1209329 | Pnma | O-Pr-V | 0 | 1.3016 | null | 0.032075 | 2,643.405962 | 157.175522 |
[
[
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[
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[
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[
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[
-4.685026714038172,
-1.18628001725... | [
[
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[
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[
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] | [
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59,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-19169 | I4_1/amd | O-Pr-V | 0 | 3.0336 | null | -0 | 2,509.367874 | 80.792343 |
[
[
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[
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[
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],
[
2.9888068749081,
2.31324... | [
[
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0,
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[
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[
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] | [
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59,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003368583> | C2/m | O-Pr-V | 0.025015 | null | null | 0.003566 | 2,630.639237 | 116.9151 |
[
[
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[
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[
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[
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[
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[
2.0231715,
2.0231715,
... | [
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[
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[
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] | [
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57,
16,
16,
16,
16
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1,
1,
1
] | mp-1018751 | P4/nmm | La-S | 0.096562 | 0 | null | -0.000019 | 2,436.702104 | 71.442429 |
[
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[
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[
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0,
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59,
23,
23,
8,
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8,
8,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm003573923> | Cmc2_1 | O-Pr-V | 0.053492 | null | null | 0.012671 | 2,688.68827 | 107.374336 |
[
[
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[
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] | [
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28,
83
] | [
1,
1,
1
] | mp-1206686 | F-43m | Bi-Ni-Tb | 0 | 0.2301 | null | 0.000003 | 4,300.503377 | 80.104218 |
[
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[
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[
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-3.5082500635408... | [
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65,
28,
28,
28,
28,
83,
83
] | [
1,
1,
1
] | mp-1208428 | I4/mcm | Bi-Ni-Tb | 0.013942 | 0 | null | 0.000062 | 3,473.083441 | 75.052101 |
[
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[
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[
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[
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28,
28,
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83,
83,
83
] | [
1,
1,
1
] | mp-1217660 | P-4m2 | Bi-Ni-Tb | 0.037746 | 0 | null | -0.000001 | 4,938.690353 | 58.838234 |
[
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[
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1.3038522235862409,
-3.51202105892549... | [
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65,
28,
28,
28,
28,
28,
28,
83
] | [
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1,
1
] | alex<agm003694289> | Im-3 | Bi-Ni-Tb | 0 | null | null | -0.000069 | 3,117.253765 | 53.560738 |
[
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[
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[
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65,
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28,
28,
28,
28,
83,
83
] | [
1,
1,
1
] | alex<agm003502593> | Immm | Bi-Ni-Tb | 0.046107 | null | null | -0.000001 | 3,426.75832 | 59.112251 |
[
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] | [
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65,
65,
65,
65,
65,
65,
28,
28,
83,
83
] | [
1,
1,
1
] | alex<agm003320907> | Imm2 | Bi-Ni-Tb | 0.06832 | null | null | 0.000616 | 3,721.587492 | 55.767101 |
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[
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28,
28,
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83
] | [
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1,
1
] | alex<agm003631114> | P2_1/m | Bi-Ni-Tb | 0.09068 | null | null | -0.000002 | 3,974.658054 | 61.47649 |
[
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[
1.300005... | [
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[
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] | [
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65,
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65,
65,
65,
28,
83,
83
] | [
1,
1,
1
] | alex<agm002227513> | P-62m | Bi-Ni-Tb | 0.031467 | null | null | 0.003957 | 3,881.829083 | 54.554062 |
[
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[
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16
] | [
1,
1,
1
] | mp-1103658 | P2_1/c | La-S | 0.000625 | 0.6102 | null | 0 | 2,436.702104 | 65.719002 |
[
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[
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[
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... | [
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] | [
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65,
28,
28,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm002227514> | P4/nmm | Bi-Ni-Tb | 0.052385 | null | null | -0.000073 | 4,859.302797 | 65.672928 |
[
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[
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[
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] | [
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[
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] | [
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59,
59,
50,
7
] | [
1,
1,
1
] | mp-1206822 | Pm-3m | N-Pr-Sn | 0 | 0 | null | -0.000007 | 2,713.851082 | 71.645348 |
[
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[
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[
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-15.116908269573... | [
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[
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[
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] | [
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59,
59,
59,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm002292089> | P6_3/mmc | N-Pr-Sn | 0.072193 | null | null | 0.000405 | 2,582.591404 | 80.863472 |
[
[
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[
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[
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8.348488639646973
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[
1.57205735... | [
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0,
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[
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] | [
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59,
59,
59,
50,
50,
7
] | [
1,
1,
1
] | alex<agm001082343> | I4/mmm | N-Pr-Sn | 0.037547 | null | null | 0.000219 | 2,618.380585 | 68.612686 |
[
[
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[
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[
1.75966316455... | [
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[
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[
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0,
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] | [
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59,
59,
59,
59,
59,
59,
59,
50,
50,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm003447124> | P2_1/m | N-Pr-Sn | 0.064864 | null | null | 0.000053 | 2,618.380585 | 36.659832 |
[
[
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[
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[
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[
2.4758736,
0.4748536160620265... | [
[
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[
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0,
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] | [
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59,
59,
59,
59,
59,
59,
50,
50,
50,
7,
7
] | [
1,
1,
1
] | alex<agm002292443> | P2/m | N-Pr-Sn | 0.027437 | null | null | 0.000101 | 2,657.073192 | 62.195072 |
[
[
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[
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[
-2.88102495... | [
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] | [
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51,
51,
51,
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51,
51,
51,
51
] | [
1,
1,
1
] | mp-1209589 | Pbcm | Cr-Pr-Sb | 0 | 0 | null | null | 3,389.474747 | 61.976563 |
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[
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[
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[
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5
] | [
1,
1,
1
] | mp-1209993 | P4/mbm | B-Co-Nb | 0.074948 | 0 | null | 0.003052 | 5,531.985218 | 251.145798 |
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[
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0.05248191842400... | [
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] | [
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1,
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] | mp-20877 | Pnma | B-Co-Nb | 0.000944 | 0 | null | 0.000016 | 5,879.917616 | 267.815338 |
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[
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-3.31574306... | [
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[
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] | [
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20,
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12
] | [
1,
1,
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] | alex<agm003173621> | Cm | Ca-Li-Mg | 0.047184 | null | null | 0 | 1,450.052064 | 23.916 |
[
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