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{
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{
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{
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"structure_string": "Li2 Yb4 Cl10\n1.0\n3.243197 7.581120 0.000000\n-3.243197 7.581120 0.000000\n0.000000 0.671326 7.042472\nLi Yb Cl\n2 4 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.124786 0.669145 0.569226 Yb\n0.669145 0.124786 0.069226 Yb\n0.875214 0.330855 0.430774 Yb\n0.330855 0.875214 0.930774 Yb\n0.526977 0.291827 0.423468 Cl\n0.064326 0.935674 0.250000 Cl\n0.935674 0.064326 0.750000 Cl\n0.854427 0.708088 0.317676 Cl\n0.145573 0.291912 0.682324 Cl\n0.708088 0.854427 0.817676 Cl\n0.291912 0.145573 0.182324 Cl\n0.473023 0.708173 0.576532 Cl\n0.291827 0.526977 0.923468 Cl\n0.708173 0.473023 0.076532 Cl\n",
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{
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"structure_string": "K12 In4 P8 O32\n1.0\n5.706128 7.960627 0.000000\n-5.706128 7.960627 0.000000\n0.000000 0.039773 9.956235\nK In P O\n12 4 8 32\ndirect\n0.359996 0.640004 0.250000 K\n0.640004 0.359996 0.750000 K\n0.132004 0.359372 0.293366 K\n0.640628 0.867996 0.206634 K\n0.867996 0.640628 0.706634 K\n0.359372 0.132004 0.793366 K\n0.894796 0.105204 0.250000 K\n0.105204 0.894796 0.750000 K\n0.514811 0.303720 0.090998 K\n0.696280 0.485189 0.409002 K\n0.485189 0.696280 0.909002 K\n0.303720 0.514811 0.590998 K\n0.013364 0.735805 0.074754 In\n0.264195 0.986636 0.425246 In\n0.986636 0.264195 0.925246 In\n0.735805 0.013364 0.574754 In\n0.497989 0.203002 0.427646 P\n0.796998 0.502011 0.072354 P\n0.502011 0.796998 0.572354 P\n0.203002 0.497989 0.927646 P\n0.962633 0.235926 0.583890 P\n0.764074 0.037367 0.916110 P\n0.037367 0.764074 0.416110 P\n0.235926 0.962633 0.083890 P\n0.642085 0.093498 0.370074 O\n0.906502 0.357915 0.129926 O\n0.357915 0.906502 0.629926 O\n0.093498 0.642085 0.870074 O\n0.027161 0.180901 0.724600 O\n0.819099 0.972839 0.775400 O\n0.972839 0.819099 0.275400 O\n0.180901 0.027161 0.224600 O\n0.467324 0.356142 0.369766 O\n0.643858 0.532676 0.130234 O\n0.532676 0.643858 0.630234 O\n0.356142 0.467324 0.869766 O\n0.368756 0.149703 0.394114 O\n0.850297 0.631244 0.105886 O\n0.631244 0.850297 0.605886 O\n0.149703 0.368756 0.894114 O\n0.912812 0.399819 0.574173 O\n0.600181 0.087188 0.925827 O\n0.087188 0.600181 0.425827 O\n0.399819 0.912812 0.074173 O\n0.523778 0.200706 0.584507 O\n0.799294 0.476222 0.915493 O\n0.476222 0.799294 0.415493 O\n0.200706 0.523778 0.084507 O\n0.828329 0.186470 0.552962 O\n0.813530 0.171671 0.947038 O\n0.171671 0.813530 0.447038 O\n0.186470 0.828329 0.052962 O\n0.080013 0.165617 0.476240 O\n0.834383 0.919987 0.023760 O\n0.919987 0.834383 0.523760 O\n0.165617 0.080013 0.976240 O\n",
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"formula_full": "K12 In4 P8 O32",
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{
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"structure_string": "Tb2 Al4 Ni1 Ge2\n1.0\n-2.075301 2.075301 9.731971\n2.075301 -2.075301 9.731971\n2.075301 2.075301 -9.731971\nTb Al Ni Ge\n2 4 1 2\ndirect\n0.814019 0.814019 0.000000 Tb\n0.185981 0.185981 0.000000 Tb\n0.432695 0.932695 0.500000 Al\n0.932695 0.432695 0.500000 Al\n0.067305 0.567305 0.500000 Al\n0.567305 0.067305 0.500000 Al\n0.000000 0.000000 0.000000 Ni\n0.662274 0.662274 0.000000 Ge\n0.337726 0.337726 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:48:13.180273Z",
"structure_string": "Pr12 Se12 N4\n1.0\n4.187094 0.000000 0.000000\n0.000000 12.881121 0.000000\n0.000000 0.000000 13.590269\nPr Se N\n12 12 4\ndirect\n0.250000 0.716435 0.865767 Pr\n0.750000 0.283565 0.134233 Pr\n0.750000 0.783565 0.365767 Pr\n0.250000 0.216435 0.634233 Pr\n0.250000 0.580534 0.630602 Pr\n0.750000 0.419466 0.369398 Pr\n0.750000 0.919466 0.130602 Pr\n0.250000 0.080534 0.869398 Pr\n0.250000 0.533977 0.153955 Pr\n0.750000 0.466023 0.846045 Pr\n0.750000 0.966023 0.653955 Pr\n0.250000 0.033977 0.346045 Pr\n0.250000 0.767305 0.195435 Se\n0.750000 0.232695 0.804565 Se\n0.750000 0.732695 0.695435 Se\n0.250000 0.267305 0.304565 Se\n0.250000 0.084109 0.108117 Se\n0.750000 0.915891 0.891883 Se\n0.750000 0.415891 0.608117 Se\n0.250000 0.584109 0.391883 Se\n0.250000 0.863827 0.500430 Se\n0.750000 0.136173 0.499570 Se\n0.750000 0.636173 0.000430 Se\n0.250000 0.363827 0.999570 Se\n0.250000 0.549255 0.796867 N\n0.750000 0.450745 0.203133 N\n0.750000 0.950745 0.296867 N\n0.250000 0.049255 0.703133 N\n",
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{
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"created_at": "2022-09-04T14:48:14.086025Z",
"structure_string": "Pm1 Y1 Al2\n1.0\n0.000000 3.653969 3.653969\n3.653969 0.000000 3.653969\n3.653969 3.653969 0.000000\nPm Y Al\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Y",
"Al"
],
"chemical_system": "Al-Pm-Y",
"density": 4.899133968921679,
"density_atomic": 0.04099542755115325,
"volume": 97.5718571298929,
"volume_molar": 14.689786446270617,
"formula_full": "Pm1 Y1 Al2",
"formula_reduced": "PmYAl2",
"formula_anonymous": "ABC2",
"energy": -20.27462207,
"energy_per_atom": -5.0686555175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.27462207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.101000Z",
"spacegroup": 225
},
{
"id": "mp-5714",
"created_at": "2022-09-04T14:48:11.839680Z",
"structure_string": "Tm1 Co3 B2\n1.0\n2.478382 -4.292684 0.000000\n2.478382 4.292684 0.000000\n0.000000 0.000000 3.027256\nTm Co B\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Tm",
"density": 9.470211590697932,
"density_atomic": 0.09314830149208639,
"volume": 64.41341284692929,
"volume_molar": 6.465110649936675,
"formula_full": "Tm1 Co3 B2",
"formula_reduced": "TmCo3B2",
"formula_anonymous": "AB2C3",
"energy": -42.34061402,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -42.34061402,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.739000Z",
"spacegroup": 191
}
]
}