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{
"id": "mp-558931",
"created_at": "2022-09-04T14:45:29.581241Z",
"structure_string": "Si48 O96\n1.0\n0.000000 10.826237 10.826237\n10.826237 0.000000 10.826237\n10.826237 10.826237 0.000000\nSi O\n48 96\ndirect\n0.017310 0.340275 0.801074 Si\n0.840275 0.301074 0.341341 Si\n0.841341 0.017310 0.801074 Si\n0.841341 0.340275 0.017310 Si\n0.340275 0.801074 0.017310 Si\n0.801074 0.017310 0.340275 Si\n0.801074 0.340275 0.841341 Si\n0.841341 0.801074 0.340275 Si\n0.341341 0.840275 0.301074 Si\n0.017310 0.841341 0.340275 Si\n0.840275 0.517310 0.301074 Si\n0.517310 0.301074 0.840275 Si\n0.301074 0.840275 0.517310 Si\n0.698926 0.482690 0.658659 Si\n0.341341 0.301074 0.517310 Si\n0.659725 0.982690 0.158659 Si\n0.017310 0.801074 0.841341 Si\n0.159725 0.698926 0.658659 Si\n0.801074 0.841341 0.017310 Si\n0.340275 0.017310 0.841341 Si\n0.659725 0.198926 0.982690 Si\n0.301074 0.517310 0.341341 Si\n0.159725 0.482690 0.698926 Si\n0.840275 0.341341 0.517310 Si\n0.517310 0.341341 0.301074 Si\n0.340275 0.841341 0.801074 Si\n0.341341 0.517310 0.840275 Si\n0.482690 0.658659 0.698926 Si\n0.658659 0.698926 0.482690 Si\n0.301074 0.341341 0.840275 Si\n0.659725 0.158659 0.198926 Si\n0.982690 0.158659 0.659725 Si\n0.158659 0.982690 0.198926 Si\n0.198926 0.659725 0.158659 Si\n0.198926 0.982690 0.659725 Si\n0.158659 0.198926 0.659725 Si\n0.698926 0.658659 0.159725 Si\n0.482690 0.698926 0.159725 Si\n0.658659 0.159725 0.698926 Si\n0.517310 0.840275 0.341341 Si\n0.159725 0.658659 0.482690 Si\n0.198926 0.158659 0.982690 Si\n0.658659 0.482690 0.159725 Si\n0.698926 0.159725 0.482690 Si\n0.482690 0.159725 0.658659 Si\n0.158659 0.659725 0.982690 Si\n0.982690 0.198926 0.158659 Si\n0.982690 0.659725 0.198926 Si\n0.723749 0.542422 0.158047 O\n0.378974 0.257599 0.621026 O\n0.223749 0.075782 0.658047 O\n0.957578 0.341953 0.924218 O\n0.621026 0.742401 0.378974 O\n0.542422 0.575782 0.158047 O\n0.121026 0.757599 0.878974 O\n0.621026 0.257599 0.742401 O\n0.223749 0.042422 0.075782 O\n0.575782 0.158047 0.542422 O\n0.424218 0.276251 0.841953 O\n0.542422 0.723749 0.575782 O\n0.250000 0.559478 0.250000 O\n0.750000 0.440522 0.750000 O\n0.257599 0.378974 0.742401 O\n0.341953 0.957578 0.776251 O\n0.158047 0.723749 0.542422 O\n0.559478 0.250000 0.940522 O\n0.250000 0.250000 0.940522 O\n0.042422 0.075782 0.223749 O\n0.575782 0.542422 0.723749 O\n0.424218 0.457578 0.276251 O\n0.742401 0.621026 0.257599 O\n0.878974 0.757599 0.242401 O\n0.042422 0.223749 0.658047 O\n0.723749 0.158047 0.575782 O\n0.776251 0.341953 0.957578 O\n0.750000 0.059478 0.440522 O\n0.158047 0.575782 0.723749 O\n0.776251 0.957578 0.924218 O\n0.257599 0.621026 0.378974 O\n0.940522 0.250000 0.250000 O\n0.957578 0.924218 0.776251 O\n0.059478 0.750000 0.750000 O\n0.750000 0.440522 0.059478 O\n0.250000 0.250000 0.559478 O\n0.924218 0.957578 0.341953 O\n0.257599 0.742401 0.621026 O\n0.559478 0.250000 0.250000 O\n0.723749 0.575782 0.542422 O\n0.276251 0.457578 0.841953 O\n0.457578 0.841953 0.276251 O\n0.878974 0.121026 0.757599 O\n0.242401 0.121026 0.878974 O\n0.750000 0.750000 0.059478 O\n0.841953 0.457578 0.424218 O\n0.341953 0.924218 0.957578 O\n0.924218 0.776251 0.957578 O\n0.658047 0.223749 0.075782 O\n0.878974 0.242401 0.121026 O\n0.059478 0.440522 0.750000 O\n0.378974 0.621026 0.742401 O\n0.940522 0.250000 0.559478 O\n0.542422 0.158047 0.723749 O\n0.658047 0.075782 0.042422 O\n0.924218 0.341953 0.776251 O\n0.075782 0.223749 0.042422 O\n0.242401 0.757599 0.121026 O\n0.559478 0.940522 0.250000 O\n0.457578 0.424218 0.841953 O\n0.457578 0.276251 0.424218 O\n0.250000 0.940522 0.559478 O\n0.341953 0.776251 0.924218 O\n0.059478 0.750000 0.440522 O\n0.621026 0.378974 0.257599 O\n0.276251 0.424218 0.457578 O\n0.075782 0.658047 0.223749 O\n0.957578 0.776251 0.341953 O\n0.750000 0.750000 0.440522 O\n0.250000 0.940522 0.250000 O\n0.075782 0.042422 0.658047 O\n0.575782 0.723749 0.158047 O\n0.440522 0.750000 0.059478 O\n0.121026 0.242401 0.757599 O\n0.121026 0.878974 0.242401 O\n0.658047 0.042422 0.223749 O\n0.276251 0.841953 0.424218 O\n0.158047 0.542422 0.575782 O\n0.757599 0.878974 0.121026 O\n0.940522 0.559478 0.250000 O\n0.742401 0.257599 0.378974 O\n0.841953 0.424218 0.276251 O\n0.841953 0.276251 0.457578 O\n0.776251 0.924218 0.341953 O\n0.757599 0.242401 0.878974 O\n0.750000 0.059478 0.750000 O\n0.250000 0.559478 0.940522 O\n0.378974 0.742401 0.257599 O\n0.424218 0.841953 0.457578 O\n0.742401 0.378974 0.621026 O\n0.440522 0.750000 0.750000 O\n0.440522 0.059478 0.750000 O\n0.242401 0.878974 0.757599 O\n0.042422 0.658047 0.075782 O\n0.223749 0.658047 0.042422 O\n0.757599 0.121026 0.242401 O\n",
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"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.8870732340619993,
"density_atomic": 0.05674138157826762,
"volume": 2537.830345237013,
"volume_molar": 10.6133135861227,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1168.03788609,
"energy_per_atom": -8.111374208958333,
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"band_gap": 4.5368,
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"total_magnetization": 0.0084632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.341000Z",
"spacegroup": 226
},
{
"id": "mp-850006",
"created_at": "2022-09-04T14:48:23.255155Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.821561 -8.351188 0.000000\n4.821561 8.351188 0.000000\n0.000000 0.000000 22.667054\nLi Ni P O\n24 24 24 96\ndirect\n0.101260 0.817399 0.277879 Li\n0.091749 0.758973 0.919471 Li\n0.130151 0.759406 0.596081 Li\n0.307634 0.665165 0.754115 Li\n0.334835 0.642469 0.087449 Li\n0.357531 0.692366 0.420782 Li\n0.182601 0.283861 0.611212 Li\n0.240594 0.370745 0.929414 Li\n0.241027 0.332776 0.252805 Li\n0.629255 0.869849 0.262748 Li\n0.667224 0.908251 0.586138 Li\n0.283861 0.101260 0.444545 Li\n0.716139 0.898740 0.944545 Li\n0.332776 0.091749 0.086138 Li\n0.370745 0.130151 0.762748 Li\n0.758973 0.667224 0.752805 Li\n0.759406 0.629255 0.429414 Li\n0.817399 0.716139 0.111212 Li\n0.642469 0.307634 0.920782 Li\n0.665165 0.357531 0.587449 Li\n0.692366 0.334835 0.254115 Li\n0.869849 0.240594 0.096081 Li\n0.908251 0.241027 0.419471 Li\n0.898740 0.182601 0.777879 Li\n0.992745 0.023186 0.713605 Ni\n0.021365 0.565932 0.045489 Ni\n0.051029 0.462776 0.192433 Ni\n0.057518 0.497884 0.851539 Ni\n0.411747 0.948971 0.859100 Ni\n0.440366 0.942482 0.518205 Ni\n0.976814 0.969560 0.046939 Ni\n0.969560 0.992745 0.880272 Ni\n0.544567 0.978635 0.712156 Ni\n0.434068 0.455433 0.378822 Ni\n0.502116 0.559634 0.184872 Ni\n0.537224 0.588253 0.525767 Ni\n0.462776 0.411747 0.025767 Ni\n0.497884 0.440366 0.684872 Ni\n0.565932 0.544567 0.878822 Ni\n0.455433 0.021365 0.212156 Ni\n0.030440 0.007255 0.380272 Ni\n0.023186 0.030440 0.546939 Ni\n0.559634 0.057518 0.018205 Ni\n0.588253 0.051029 0.359100 Ni\n0.942482 0.502116 0.351539 Ni\n0.948971 0.537224 0.692433 Ni\n0.978635 0.434068 0.545489 Ni\n0.007255 0.976814 0.213605 Ni\n0.089707 0.791707 0.788135 P\n0.082381 0.754076 0.468844 P\n0.139861 0.793483 0.137587 P\n0.288382 0.651122 0.292224 P\n0.362741 0.711618 0.958891 P\n0.348878 0.637259 0.625557 P\n0.206517 0.346378 0.470921 P\n0.208293 0.298000 0.121468 P\n0.245924 0.328304 0.802178 P\n0.653622 0.860139 0.804254 P\n0.671696 0.917619 0.135511 P\n0.702000 0.910293 0.454802 P\n0.298000 0.089707 0.954802 P\n0.328304 0.082381 0.635511 P\n0.346378 0.139861 0.304254 P\n0.754076 0.671696 0.302178 P\n0.791707 0.702000 0.621468 P\n0.793483 0.653622 0.970921 P\n0.651122 0.362741 0.125557 P\n0.637259 0.288382 0.458891 P\n0.711618 0.348878 0.792224 P\n0.860139 0.206517 0.637587 P\n0.917619 0.245924 0.968844 P\n0.910293 0.208293 0.288135 P\n0.050408 0.794533 0.080381 O\n0.078581 0.917220 0.474032 O\n0.011823 0.679154 0.841571 O\n0.127464 0.972640 0.930519 O\n0.036894 0.790443 0.190649 O\n0.014116 0.655776 0.525451 O\n0.243725 0.942823 0.807999 O\n0.126177 0.646431 0.301209 O\n0.122160 0.694130 0.741321 O\n0.313214 0.974985 0.581890 O\n0.314947 0.931345 0.139765 O\n0.145174 0.633178 0.132914 O\n0.259852 0.797002 0.460863 O\n0.172439 0.587552 0.611812 O\n0.068655 0.383603 0.473099 O\n0.274693 0.732079 0.903672 O\n0.025015 0.338229 0.915223 O\n0.057177 0.300902 0.141332 O\n0.027360 0.154824 0.263852 O\n0.082780 0.161361 0.807366 O\n0.254869 0.669081 0.013493 O\n0.267921 0.542613 0.237005 O\n0.330919 0.585788 0.346826 O\n0.202998 0.462851 0.794197 O\n0.414212 0.745131 0.680159 O\n0.415113 0.827561 0.278478 O\n0.488003 0.854826 0.799581 O\n0.305870 0.428031 0.074654 O\n0.353569 0.479746 0.634543 O\n0.366822 0.511997 0.466247 O\n0.209557 0.246451 0.523982 O\n0.412448 0.584887 0.945145 O\n0.457387 0.725307 0.570339 O\n0.520254 0.873823 0.967876 O\n0.571969 0.877840 0.407987 O\n0.154824 0.127464 0.097185 O\n0.205467 0.255875 0.413715 O\n0.320846 0.332669 0.174905 O\n0.161361 0.078581 0.640699 O\n0.344224 0.358340 0.858784 O\n0.537149 0.740148 0.127530 O\n0.300902 0.243725 0.974665 O\n0.641660 0.985884 0.192118 O\n0.338229 0.313214 0.748556 O\n0.383603 0.314947 0.306432 O\n0.667331 0.988177 0.508238 O\n0.753549 0.963106 0.857316 O\n0.255875 0.050408 0.247048 O\n0.744125 0.949592 0.747048 O\n0.246451 0.036894 0.357316 O\n0.332669 0.011823 0.008238 O\n0.616397 0.685053 0.806432 O\n0.661771 0.686786 0.248556 O\n0.358340 0.014116 0.692118 O\n0.699098 0.756275 0.474665 O\n0.462851 0.259852 0.627530 O\n0.655776 0.641660 0.358784 O\n0.838639 0.921419 0.140699 O\n0.679154 0.667331 0.674905 O\n0.794533 0.744125 0.913715 O\n0.845176 0.872536 0.597185 O\n0.428031 0.122160 0.907987 O\n0.479746 0.126177 0.467876 O\n0.542613 0.274693 0.070339 O\n0.587552 0.415113 0.445145 O\n0.790443 0.753549 0.023982 O\n0.633178 0.488003 0.966247 O\n0.646431 0.520254 0.134543 O\n0.694130 0.571969 0.574654 O\n0.511997 0.145174 0.299581 O\n0.584887 0.172439 0.778478 O\n0.585788 0.254869 0.180159 O\n0.797002 0.537149 0.294197 O\n0.669081 0.414212 0.846826 O\n0.732079 0.457387 0.737005 O\n0.745131 0.330919 0.513493 O\n0.917220 0.838639 0.307366 O\n0.972640 0.845176 0.763852 O\n0.942823 0.699098 0.641332 O\n0.974985 0.661771 0.415223 O\n0.725307 0.267921 0.403672 O\n0.931345 0.616397 0.973099 O\n0.827561 0.412448 0.111812 O\n0.740148 0.202998 0.960863 O\n0.854826 0.366822 0.632914 O\n0.685053 0.068655 0.639765 O\n0.686786 0.025015 0.081890 O\n0.877840 0.305870 0.241321 O\n0.873823 0.353569 0.801209 O\n0.756275 0.057177 0.307999 O\n0.985884 0.344224 0.025451 O\n0.963106 0.209557 0.690649 O\n0.872536 0.027360 0.430519 O\n0.988177 0.320846 0.341571 O\n0.921419 0.082780 0.974032 O\n0.949592 0.205467 0.580381 O\n",
"nsites": 168,
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"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.5063919483276216,
"density_atomic": 0.09203399636371562,
"volume": 1825.4124197331278,
"volume_molar": 6.543387224217319,
"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1167.93214716,
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"energy_uncorrected": -1040.99614716,
"band_gap": 2.5716,
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"total_magnetization": 48.0000068,
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"updated_at": "2021-11-28T01:39:12.357000Z",
"spacegroup": 169
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
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{
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"updated_at": "2021-11-28T01:35:42.255000Z",
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{
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"created_at": "2022-09-04T14:45:11.047362Z",
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"formula_full": "Li24 Ni24 P24 O96",
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"updated_at": "2021-11-28T01:36:52.735000Z",
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{
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{
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}