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{
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{
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{
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"structure_string": "Nb1 Ru2 Cl1\n1.0\n0.000000 3.167041 3.167041\n3.167041 0.000000 3.167041\n3.167041 3.167041 0.000000\nNb Ru Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n0.000000 0.000000 0.000000 Cl\n",
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{
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{
"id": "mp-867265",
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{
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"created_at": "2022-09-04T14:41:54.964518Z",
"structure_string": "Re1 Tc1 Pb2 O6\n1.0\n0.000000 4.018204 4.018204\n4.018204 0.000000 4.018204\n4.018204 4.018204 0.000000\nRe Tc Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 Pb\n0.250000 0.250000 0.250000 Pb\n0.746056 0.746056 0.253944 O\n0.253944 0.746056 0.253944 O\n0.746056 0.253944 0.253944 O\n0.253944 0.253944 0.746056 O\n0.746056 0.253944 0.746056 O\n0.253944 0.746056 0.746056 O\n",
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{
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"structure_string": "Nd2 H12 S2 N2 O20\n1.0\n6.614161 0.000000 0.000000\n0.000000 6.968518 0.000000\n-0.374928 0.000000 9.102750\nNd H S N O\n2 12 2 2 20\ndirect\n0.152999 0.250000 0.791615 Nd\n0.847001 0.750000 0.208385 Nd\n0.808957 0.364259 0.565186 H\n0.191043 0.864259 0.434814 H\n0.191043 0.635741 0.434814 H\n0.808957 0.135741 0.565186 H\n0.420954 0.917178 0.099295 H\n0.579046 0.417178 0.900705 H\n0.579046 0.082822 0.900705 H\n0.420954 0.582822 0.099295 H\n0.486144 0.044179 0.234287 H\n0.513856 0.544179 0.765713 H\n0.513856 0.955821 0.765713 H\n0.486144 0.455821 0.234287 H\n0.992734 0.250000 0.111912 S\n0.007266 0.750000 0.888088 S\n0.312375 0.250000 0.480286 N\n0.687625 0.750000 0.519714 N\n0.204671 0.250000 0.058439 O\n0.795329 0.750000 0.941561 O\n0.857605 0.250000 0.975365 O\n0.142395 0.750000 0.024635 O\n0.959307 0.421579 0.203735 O\n0.040693 0.921579 0.796265 O\n0.040693 0.578421 0.796265 O\n0.959307 0.078421 0.203735 O\n0.398309 0.250000 0.361176 O\n0.601691 0.750000 0.638824 O\n0.267177 0.406470 0.544746 O\n0.732823 0.906470 0.455254 O\n0.732823 0.593530 0.455254 O\n0.267177 0.093530 0.544746 O\n0.850435 0.250000 0.621973 O\n0.149565 0.750000 0.378027 O\n0.462034 0.045413 0.838196 O\n0.537966 0.545413 0.161804 O\n0.537966 0.954587 0.161804 O\n0.462034 0.454587 0.838196 O\n",
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{
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"structure_string": "Mo2 H16 S4 N4 O4\n1.0\n3.693231 5.817727 0.000000\n-3.693231 5.817727 0.000000\n0.000000 4.463057 8.522194\nMo H S N O\n2 16 4 4 4\ndirect\n0.083395 0.916605 0.750000 Mo\n0.916605 0.083395 0.250000 Mo\n0.794718 0.723189 0.714078 H\n0.276811 0.205282 0.785922 H\n0.205282 0.276811 0.285922 H\n0.723189 0.794718 0.214078 H\n0.794007 0.712993 0.538930 H\n0.287007 0.205993 0.961070 H\n0.205993 0.287007 0.461070 H\n0.712993 0.794007 0.038930 H\n0.879780 0.472095 0.676455 H\n0.527905 0.120220 0.823545 H\n0.120220 0.527905 0.323545 H\n0.472095 0.879780 0.176455 H\n0.606398 0.636244 0.708592 H\n0.363756 0.393602 0.791408 H\n0.393602 0.363756 0.291408 H\n0.636244 0.606398 0.208592 H\n0.252810 0.727705 0.938663 S\n0.272295 0.747190 0.561337 S\n0.747190 0.272295 0.061337 S\n0.727705 0.252810 0.438663 S\n0.768996 0.635363 0.659170 N\n0.364637 0.231004 0.840830 N\n0.231004 0.364637 0.340830 N\n0.635363 0.768996 0.159170 N\n0.097027 0.197471 0.676676 O\n0.802529 0.902973 0.823324 O\n0.902973 0.802529 0.323324 O\n0.197471 0.097027 0.176676 O\n",
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"formula_full": "Mo2 H16 S4 N4 O4",
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{
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"structure_string": "Nd6 B2 W2 O18\n1.0\n4.399459 -7.620087 0.000000\n4.399459 7.620087 0.000000\n0.000000 0.000000 5.593374\nNd B W O\n6 2 2 18\ndirect\n0.724137 0.643704 0.203583 Nd\n0.080433 0.724137 0.703583 Nd\n0.356296 0.080433 0.203583 Nd\n0.919567 0.275863 0.203583 Nd\n0.643704 0.919567 0.703583 Nd\n0.275863 0.356296 0.703583 Nd\n0.000000 0.000000 0.368851 B\n0.000000 0.000000 0.868851 B\n0.666667 0.333333 0.747113 W\n0.333333 0.666667 0.247113 W\n0.175549 0.048061 0.860620 O\n0.793963 0.533745 0.544464 O\n0.127487 0.175549 0.360620 O\n0.739783 0.206037 0.544464 O\n0.135224 0.519782 0.470778 O\n0.615442 0.135224 0.970778 O\n0.260217 0.793963 0.044464 O\n0.951939 0.127487 0.860620 O\n0.206037 0.466255 0.044464 O\n0.864776 0.480218 0.970778 O\n0.872513 0.824451 0.860620 O\n0.533745 0.739783 0.044464 O\n0.519782 0.384558 0.970778 O\n0.384558 0.864776 0.470778 O\n0.048061 0.872513 0.360620 O\n0.480218 0.615442 0.470778 O\n0.466255 0.260217 0.544464 O\n0.824451 0.951939 0.360620 O\n",
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{
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"created_at": "2022-09-04T14:42:03.721966Z",
"structure_string": "Mg1 H20 Br4 N4 O4\n1.0\n6.853522 -0.450158 -3.220354\n-0.441229 7.525411 0.188451\n-0.140903 0.214364 8.870235\nMg H Br N O\n1 20 4 4 4\ndirect\n0.905289 0.151194 0.935079 Mg\n0.259007 0.091252 0.585785 H\n0.733912 0.354643 0.069424 H\n0.704315 0.908959 0.351912 H\n0.318077 0.595426 0.916988 H\n0.211771 0.893349 0.490901 H\n0.663213 0.624489 0.996846 H\n0.756392 0.110490 0.445042 H\n0.336990 0.375597 0.976379 H\n0.189056 0.907655 0.666551 H\n0.612246 0.559249 0.157676 H\n0.960854 0.003289 0.456659 H\n0.385166 0.445912 0.811248 H\n0.241204 0.871382 0.971602 H\n0.673194 0.585304 0.442831 H\n0.779115 0.093906 0.267491 H\n0.304024 0.434805 0.538581 H\n0.053450 0.744902 0.867159 H\n0.458124 0.632575 0.331023 H\n0.960127 0.343747 0.180580 H\n0.514876 0.370742 0.644161 H\n0.147286 0.591332 0.310915 Br\n0.721108 0.856457 0.819821 Br\n0.847346 0.355955 0.686010 Br\n0.269584 0.131050 0.115211 Br\n0.396880 0.484358 0.929719 N\n0.794247 0.029155 0.376907 N\n0.604436 0.517658 0.044523 N\n0.168447 0.972478 0.556385 N\n0.191977 0.774035 0.887414 O\n0.595539 0.650494 0.341323 O\n0.840383 0.265802 0.101584 O\n0.382363 0.364949 0.640330 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Mg",
"H",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-Mg-N-O",
"density": 1.7771038602490516,
"density_atomic": 0.07295226867345883,
"volume": 452.3505656515095,
"volume_molar": 8.254905391572763,
"formula_full": "Mg1 H20 Br4 N4 O4",
"formula_reduced": "MgH20Br4(NO)4",
"formula_anonymous": "AB4C4D4E20",
"energy": -159.6035361,
"energy_per_atom": -4.836470790909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.2755361,
"band_gap": 4.1119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.890000Z",
"spacegroup": 1
},
{
"id": "mp-531980",
"created_at": "2022-09-04T14:42:03.727966Z",
"structure_string": "Tl8 Ag36 Te22\n1.0\n-6.697144 6.697144 9.490705\n6.697144 -6.697144 9.490705\n6.697144 6.697144 -9.490705\nTl Ag Te\n8 36 22\ndirect\n0.999168 0.999168 0.000000 Tl\n0.764371 0.764371 0.000000 Tl\n0.235255 0.765748 0.000000 Tl\n0.235255 0.235255 0.469506 Tl\n0.765748 0.765748 0.530494 Tl\n0.440299 0.440299 0.000000 Tl\n0.765748 0.235255 0.000000 Tl\n0.227342 0.227342 0.000000 Tl\n0.743021 0.478714 0.485083 Ag\n0.743021 0.257937 0.264307 Ag\n0.521970 0.256591 0.265379 Ag\n0.742680 0.477580 0.734900 Ag\n0.993631 0.478714 0.735693 Ag\n0.993631 0.257937 0.514917 Ag\n0.521410 0.257512 0.515187 Ag\n0.991213 0.256591 0.734621 Ag\n0.742325 0.257512 0.736102 Ag\n0.742680 0.007781 0.265100 Ag\n0.521410 0.006223 0.263898 Ag\n0.477580 0.742680 0.734900 Ag\n0.257512 0.742325 0.736102 Ag\n0.742325 0.006223 0.484813 Ag\n0.257512 0.521410 0.515187 Ag\n0.007781 0.742680 0.265100 Ag\n0.257937 0.743021 0.264307 Ag\n0.478714 0.743021 0.485083 Ag\n0.006223 0.742325 0.484813 Ag\n0.006223 0.521410 0.263898 Ag\n0.256591 0.521970 0.265379 Ag\n0.386649 0.000030 0.386619 Ag\n0.997714 0.997714 0.382151 Ag\n0.257937 0.993631 0.514917 Ag\n0.613412 0.000030 0.613381 Ag\n0.998701 0.998701 0.613209 Ag\n0.256591 0.991213 0.734621 Ag\n0.478714 0.993631 0.735693 Ag\n0.997714 0.615562 0.000000 Ag\n0.615562 0.997714 0.000000 Ag\n0.385493 0.998701 0.000000 Ag\n0.998701 0.385493 0.000000 Ag\n0.615562 0.615562 0.617849 Ag\n0.000030 0.613412 0.613381 Ag\n0.385493 0.385493 0.386791 Ag\n0.000030 0.386649 0.386619 Ag\n0.890999 0.672663 0.781664 Te\n0.890999 0.109335 0.218336 Te\n0.326439 0.108251 0.218188 Te\n0.749525 0.249525 0.500000 Te\n0.500166 0.815704 0.000000 Te\n0.890064 0.108251 0.781812 Te\n0.500506 0.815144 0.314638 Te\n0.815704 0.815704 0.315538 Te\n0.500166 0.500166 0.684462 Te\n0.185868 0.500506 0.685362 Te\n0.815704 0.500166 0.000000 Te\n0.183225 0.499073 0.000000 Te\n0.500506 0.185868 0.685362 Te\n0.183225 0.183225 0.684152 Te\n0.499073 0.499073 0.315848 Te\n0.815144 0.500506 0.314638 Te\n0.109335 0.890999 0.218336 Te\n0.499073 0.183225 0.000000 Te\n0.672663 0.890999 0.781664 Te\n0.108251 0.890064 0.781812 Te\n0.249525 0.749525 0.500000 Te\n0.108251 0.326439 0.218188 Te\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Te"
],
"chemical_system": "Ag-Te-Tl",
"density": 8.119378912803642,
"density_atomic": 0.03876200163958572,
"volume": 1702.6984471461724,
"volume_molar": 15.53619654628435,
"formula_full": "Tl8 Ag36 Te22",
"formula_reduced": "Tl4Ag18Te11",
"formula_anonymous": "A4B11C18",
"energy": -208.02716304,
"energy_per_atom": -3.1519267127272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.74316304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.197000Z",
"spacegroup": 107
}
]
}