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{
"id": "mp-1227421",
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{
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{
"id": "mp-1228627",
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{
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"structure_string": "Li2 Pr2 S4\n1.0\n6.562039 0.001882 4.637238\n3.247504 4.022287 9.323567\n-0.033503 0.002819 7.003297\nLi Pr S\n2 2 4\ndirect\n0.257423 0.499743 0.993843 Li\n0.499594 0.005402 0.999495 Li\n0.998206 0.004199 0.999472 Pr\n0.747104 0.504742 0.999070 Pr\n0.994671 0.504057 0.503969 S\n0.498981 0.495148 0.506472 S\n0.245615 0.996340 0.509715 S\n0.744480 0.007141 0.494034 S\n",
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{
"id": "mp-22729",
"created_at": "2022-09-04T14:40:42.823349Z",
"structure_string": "La3 Ge4 Pd4\n1.0\n-2.119323 2.216361 12.700639\n2.119323 -2.216361 12.700639\n2.119323 2.216361 -12.700639\nLa Ge Pd\n3 4 4\ndirect\n0.351722 0.851722 0.500000 La\n0.648278 0.148278 0.500000 La\n0.000000 0.000000 0.000000 La\n0.450257 0.450257 0.000000 Ge\n0.549743 0.549743 0.000000 Ge\n0.196401 0.696401 0.500000 Ge\n0.803599 0.303599 0.500000 Ge\n0.903023 0.403023 0.500000 Pd\n0.749824 0.749824 0.000000 Pd\n0.250176 0.250176 0.000000 Pd\n0.096977 0.596977 0.500000 Pd\n",
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"elements": [
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],
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"density": 7.883863279929546,
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"formula_full": "La3 Ge4 Pd4",
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{
"id": "mp-1016876",
"created_at": "2022-09-04T14:40:42.858462Z",
"structure_string": "Zn1 Si1 O3\n1.0\n3.542246 0.000000 0.000000\n0.000000 3.542246 0.000000\n0.000000 0.000000 3.542246\nZn Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1182913",
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"structure_string": "Al2 C10 N2 Cl2\n1.0\n6.844219 0.000000 -3.003952\n0.000000 11.327982 0.000000\n-1.100747 0.000000 5.888321\nAl C N Cl\n2 10 2 2\ndirect\n0.370470 0.250000 0.313047 Al\n0.629530 0.750000 0.686953 Al\n0.243187 0.250000 0.725578 C\n0.756813 0.750000 0.274422 C\n0.248753 0.350676 0.582280 C\n0.751247 0.850676 0.417720 C\n0.751247 0.649324 0.417720 C\n0.248753 0.149324 0.582280 C\n0.278486 0.395326 0.415017 C\n0.721514 0.895326 0.584983 C\n0.721514 0.604674 0.584983 C\n0.278486 0.104674 0.415017 C\n0.250030 0.250000 0.941835 N\n0.749970 0.750000 0.058165 N\n0.712842 0.250000 0.525845 Cl\n0.287158 0.750000 0.474155 Cl\n",
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"volume": 419.0715270361362,
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"formula_full": "Al2 C10 N2 Cl2",
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{
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"structure_string": "Cr3 N2\n1.0\n2.026114 -2.026114 0.000000\n2.026114 2.026114 0.000000\n-2.026114 0.000000 5.767675\nCr N\n3 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.653154 0.653154 0.306307 Cr\n0.346846 0.346846 0.693693 Cr\n0.831651 0.831651 0.663301 N\n0.168349 0.168349 0.336699 N\n",
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{
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{
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"structure_string": "Ba2 Cr3 O7\n1.0\n3.787597 0.000000 0.000000\n0.000000 3.802469 0.000000\n0.000000 0.000000 13.244544\nBa Cr O\n2 3 7\ndirect\n0.505915 0.000000 0.305890 Ba\n0.505915 0.000000 0.694110 Ba\n0.005000 0.500000 0.136208 Cr\n0.005000 0.500000 0.863792 Cr\n0.997043 0.500000 0.500000 Cr\n0.980452 0.000000 0.500000 O\n0.504756 0.500000 0.149203 O\n0.504756 0.500000 0.850797 O\n0.004547 0.000000 0.145656 O\n0.004547 0.000000 0.854344 O\n0.006606 0.500000 0.356813 O\n0.006606 0.500000 0.643187 O\n",
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{
"id": "mp-639741",
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"structure_string": "Si24 O48\n1.0\n-7.512857 7.512857 7.512857\n7.512857 -7.512857 7.512857\n7.512857 7.512857 -7.512857\nSi O\n24 48\ndirect\n0.500000 0.646235 0.353765 Si\n0.707530 0.353765 0.853765 Si\n0.292470 0.146235 0.646235 Si\n0.853765 0.146235 0.500000 Si\n0.353765 0.853765 0.707530 Si\n0.646235 0.292470 0.146235 Si\n0.146235 0.500000 0.853765 Si\n0.353765 0.500000 0.646235 Si\n0.646235 0.353765 0.500000 Si\n0.146235 0.646235 0.292470 Si\n0.853765 0.707530 0.353765 Si\n0.500000 0.853765 0.146235 Si\n0.500000 0.353765 0.646235 Si\n0.292470 0.646235 0.146235 Si\n0.707530 0.853765 0.353765 Si\n0.146235 0.853765 0.500000 Si\n0.646235 0.146235 0.292470 Si\n0.353765 0.707530 0.853765 Si\n0.853765 0.500000 0.146235 Si\n0.646235 0.500000 0.353765 Si\n0.353765 0.646235 0.500000 Si\n0.853765 0.353765 0.707530 Si\n0.146235 0.292470 0.646235 Si\n0.500000 0.146235 0.853765 Si\n0.465499 0.670034 0.465499 O\n0.795466 0.465499 0.000000 O\n0.204534 0.204534 0.670034 O\n0.795466 0.000000 0.465499 O\n0.465499 0.000000 0.795466 O\n0.670034 0.204534 0.204534 O\n0.000000 0.465499 0.795466 O\n0.465499 0.465499 0.670034 O\n0.670034 0.465499 0.465499 O\n0.000000 0.204534 0.534501 O\n0.534501 0.204534 0.000000 O\n0.000000 0.534501 0.204534 O\n0.795466 0.795466 0.329966 O\n0.204534 0.534501 0.000000 O\n0.329966 0.795466 0.795466 O\n0.534501 0.000000 0.204534 O\n0.795466 0.329966 0.795466 O\n0.204534 0.000000 0.534501 O\n0.000000 0.795466 0.465499 O\n0.329966 0.534501 0.534501 O\n0.204534 0.670034 0.204534 O\n0.534501 0.329966 0.534501 O\n0.465499 0.795466 0.000000 O\n0.534501 0.534501 0.329966 O\n0.619972 0.777184 0.397155 O\n0.619972 0.397155 0.777184 O\n0.380028 0.157212 0.777184 O\n0.842788 0.222816 0.619972 O\n0.397155 0.777184 0.619972 O\n0.777184 0.380028 0.157212 O\n0.222816 0.619972 0.842788 O\n0.397155 0.619972 0.777184 O\n0.777184 0.397155 0.619972 O\n0.777184 0.157212 0.380028 O\n0.602845 0.380028 0.222816 O\n0.222816 0.602845 0.380028 O\n0.842788 0.619972 0.222816 O\n0.157212 0.380028 0.777184 O\n0.222816 0.842788 0.619972 O\n0.380028 0.777184 0.157212 O\n0.619972 0.222816 0.842788 O\n0.380028 0.222816 0.602845 O\n0.777184 0.619972 0.397155 O\n0.222816 0.380028 0.602845 O\n0.157212 0.777184 0.380028 O\n0.602845 0.222816 0.380028 O\n0.619972 0.842788 0.222816 O\n0.380028 0.602845 0.222816 O\n",
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"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -602.02970927,
"energy_per_atom": -8.361523739861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.05370927,
"band_gap": 5.6595,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0284076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.211000Z",
"spacegroup": 229
},
{
"id": "mp-865180",
"created_at": "2022-09-04T14:40:43.002814Z",
"structure_string": "Th2 Au6\n1.0\n3.267160 -5.658887 0.000000\n3.267160 5.658887 0.000000\n0.000000 0.000000 4.808584\nTh Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n0.156677 0.313354 0.250000 Au\n0.686646 0.843323 0.250000 Au\n0.156677 0.843323 0.250000 Au\n0.843323 0.686646 0.750000 Au\n0.313354 0.156677 0.750000 Au\n0.843323 0.156677 0.750000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Th",
"Au"
],
"chemical_system": "Au-Th",
"density": 15.370834947443582,
"density_atomic": 0.044992627824903826,
"volume": 177.8069071922918,
"volume_molar": 13.38472779015297,
"formula_full": "Th2 Au6",
"formula_reduced": "ThAu3",
"formula_anonymous": "AB3",
"energy": -39.52417754,
"energy_per_atom": -4.9405221925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.52417754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.649000Z",
"spacegroup": 194
}
]
}