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{
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{
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"structure_string": "Li4 Ga4 Br12\n1.0\n10.620692 0.000000 0.000000\n0.000000 6.696748 0.000000\n0.000000 0.521041 8.139741\nLi Ga Br\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.250000 0.030471 0.961932 Ga\n0.750000 0.865188 0.757093 Ga\n0.750000 0.969529 0.038068 Ga\n0.250000 0.134812 0.242907 Ga\n0.569243 0.666232 0.686021 Br\n0.430757 0.333768 0.313979 Br\n0.930757 0.666232 0.686021 Br\n0.750000 0.327459 0.069017 Br\n0.069766 0.176466 0.812259 Br\n0.569766 0.823534 0.187741 Br\n0.930234 0.823534 0.187741 Br\n0.430234 0.176466 0.812259 Br\n0.069243 0.333768 0.313979 Br\n0.750000 0.130192 0.540882 Br\n0.250000 0.869808 0.459118 Br\n0.250000 0.672541 0.930983 Br\n",
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{
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{
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"created_at": "2022-09-04T14:41:05.380538Z",
"structure_string": "Nd16 Ni12 O40\n1.0\n5.445330 0.000000 -0.056378\n0.000000 5.526719 0.000000\n-0.022452 0.000000 27.697330\nNd Ni O\n16 12 40\ndirect\n0.458244 0.492754 0.568517 Nd\n0.541756 0.507246 0.431483 Nd\n0.011519 0.015830 0.699959 Nd\n0.958244 0.007246 0.568517 Nd\n0.044295 0.507119 0.931571 Nd\n0.501494 0.016108 0.199754 Nd\n0.511519 0.484170 0.699959 Nd\n0.498505 0.983892 0.800246 Nd\n0.455705 0.007119 0.068429 Nd\n0.001494 0.483892 0.199754 Nd\n0.998506 0.516108 0.800246 Nd\n0.988481 0.984170 0.300041 Nd\n0.041756 0.992754 0.431483 Nd\n0.955705 0.492881 0.068429 Nd\n0.544295 0.992881 0.931571 Nd\n0.488481 0.515830 0.300041 Nd\n0.494814 0.995739 0.640080 Ni\n0.988612 0.995658 0.139965 Ni\n0.011388 0.004342 0.860035 Ni\n0.005186 0.495739 0.359920 Ni\n0.500000 0.500000 0.000000 Ni\n0.488612 0.504342 0.139965 Ni\n0.511388 0.495658 0.860035 Ni\n0.994814 0.504261 0.640080 Ni\n0.500000 0.000000 0.500000 Ni\n0.505186 0.004261 0.359920 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.011250 0.917270 0.068348 O\n0.014921 0.938540 0.782364 O\n0.514921 0.561460 0.782364 O\n0.485079 0.438540 0.217636 O\n0.509524 0.938450 0.282228 O\n0.488750 0.417270 0.931652 O\n0.511250 0.582730 0.068348 O\n0.269659 0.736491 0.368831 O\n0.703877 0.213431 0.012745 O\n0.203877 0.286569 0.012745 O\n0.751249 0.241159 0.848166 O\n0.727162 0.239470 0.131296 O\n0.769659 0.763509 0.368831 O\n0.985079 0.061460 0.217636 O\n0.988750 0.082730 0.931652 O\n0.772838 0.739470 0.868704 O\n0.009524 0.561550 0.282228 O\n0.758353 0.762361 0.651901 O\n0.792711 0.787858 0.487321 O\n0.230341 0.236491 0.631169 O\n0.292711 0.712142 0.487321 O\n0.985043 0.417406 0.431553 O\n0.258353 0.737639 0.651901 O\n0.251249 0.258841 0.848166 O\n0.207289 0.212142 0.512679 O\n0.707289 0.287858 0.512679 O\n0.248751 0.758841 0.151834 O\n0.490476 0.061550 0.717772 O\n0.272838 0.760530 0.868704 O\n0.741647 0.262361 0.348099 O\n0.227162 0.260530 0.131296 O\n0.241647 0.237639 0.348099 O\n0.014957 0.582594 0.568447 O\n0.296123 0.786569 0.987255 O\n0.990476 0.438450 0.717772 O\n0.730341 0.263509 0.631169 O\n0.485043 0.082594 0.431553 O\n0.514957 0.917406 0.568447 O\n0.748751 0.741159 0.151834 O\n0.796123 0.713431 0.987255 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O",
"density": 7.275688397861471,
"density_atomic": 0.08157988036482416,
"volume": 833.5388541378694,
"volume_molar": 7.381894571393174,
"formula_full": "Nd16 Ni12 O40",
"formula_reduced": "Nd4Ni3O10",
"formula_anonymous": "A3B4C10",
"energy": -524.7034762,
"energy_per_atom": -7.7162275911764695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.7314762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0080491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.991000Z",
"spacegroup": 14
},
{
"id": "mp-555726",
"created_at": "2022-09-04T14:41:05.383665Z",
"structure_string": "Na4 Cl4 O12\n1.0\n7.239993 0.000000 0.000000\n0.000000 7.239993 0.000000\n0.000000 0.000000 7.239993\nNa Cl O\n4 4 12\ndirect\n0.081979 0.418021 0.581979 Na\n0.418021 0.581979 0.081979 Na\n0.918021 0.918021 0.918021 Na\n0.581979 0.081979 0.418021 Na\n0.266183 0.766183 0.733817 Cl\n0.766183 0.733817 0.266183 Cl\n0.733817 0.266183 0.766183 Cl\n0.233817 0.233817 0.233817 Cl\n0.250332 0.838905 0.928898 O\n0.428898 0.249668 0.161095 O\n0.749668 0.338906 0.571102 O\n0.928898 0.250332 0.838905 O\n0.071102 0.750332 0.661095 O\n0.838905 0.928898 0.250332 O\n0.338906 0.571102 0.749668 O\n0.750332 0.661095 0.071102 O\n0.661095 0.071102 0.750332 O\n0.571102 0.749668 0.338906 O\n0.161095 0.428898 0.249668 O\n0.249668 0.161095 0.428898 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O",
"density": 1.8629597444483448,
"density_atomic": 0.05270059964244723,
"volume": 379.5023232314643,
"volume_molar": 11.42708204623448,
"formula_full": "Na4 Cl4 O12",
"formula_reduced": "NaClO3",
"formula_anonymous": "ABC3",
"energy": -93.04496278,
"energy_per_atom": -4.652248139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.80096278000002,
"band_gap": 5.7061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.395000Z",
"spacegroup": 198
}
]
}