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{
"id": "mp-2039",
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{
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"structure_string": "Rb16 Pb36\n1.0\n13.708802 0.000000 0.000000\n0.000000 10.202975 0.000000\n0.000000 3.812257 16.204177\nRb Pb\n16 36\ndirect\n0.750000 0.883163 0.205762 Rb\n0.923609 0.382531 0.787001 Rb\n0.076391 0.617469 0.212999 Rb\n0.496870 0.050348 0.629728 Rb\n0.996870 0.949652 0.370272 Rb\n0.003130 0.050348 0.629728 Rb\n0.576391 0.382531 0.787001 Rb\n0.250000 0.258981 0.432643 Rb\n0.401526 0.674556 0.909113 Rb\n0.750000 0.741019 0.567357 Rb\n0.423609 0.617469 0.212999 Rb\n0.098474 0.674556 0.909113 Rb\n0.598474 0.325444 0.090887 Rb\n0.503130 0.949652 0.370272 Rb\n0.250000 0.116837 0.794238 Rb\n0.901526 0.325444 0.090887 Rb\n0.134873 0.226856 0.214777 Pb\n0.750000 0.494767 0.247247 Pb\n0.134676 0.239649 0.977122 Pb\n0.250000 0.428221 0.074091 Pb\n0.865324 0.760351 0.022878 Pb\n0.750000 0.058772 0.758395 Pb\n0.939559 0.998475 0.878014 Pb\n0.750000 0.180266 0.309406 Pb\n0.367988 0.610633 0.453581 Pb\n0.932149 0.313068 0.376547 Pb\n0.365324 0.239649 0.977122 Pb\n0.750000 0.571779 0.925909 Pb\n0.439559 0.001525 0.121986 Pb\n0.867988 0.389367 0.546419 Pb\n0.865127 0.773144 0.785223 Pb\n0.060441 0.001525 0.121986 Pb\n0.634676 0.760351 0.022878 Pb\n0.560441 0.998475 0.878014 Pb\n0.369325 0.390229 0.619651 Pb\n0.250000 0.941228 0.241605 Pb\n0.365127 0.226856 0.214777 Pb\n0.869325 0.609771 0.380349 Pb\n0.132012 0.610633 0.453581 Pb\n0.067851 0.686932 0.623453 Pb\n0.632012 0.389367 0.546419 Pb\n0.750000 0.055986 0.968948 Pb\n0.250000 0.819734 0.690594 Pb\n0.250000 0.505233 0.752753 Pb\n0.250000 0.855254 0.497858 Pb\n0.750000 0.144746 0.502142 Pb\n0.130675 0.390229 0.619651 Pb\n0.634873 0.773144 0.785223 Pb\n0.630675 0.609771 0.380349 Pb\n0.432149 0.686932 0.623453 Pb\n0.250000 0.944014 0.031052 Pb\n0.567851 0.313068 0.376547 Pb\n",
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{
"id": "mp-1364247",
"created_at": "2022-09-04T14:44:25.234037Z",
"structure_string": "Nb16 O40\n1.0\n3.861885 0.000000 0.000000\n1.927433 14.587958 0.000000\n1.931083 4.257731 14.711407\nNb O\n16 40\ndirect\n0.830363 0.247074 0.903572 Nb\n0.694197 0.511873 0.902443 Nb\n0.038897 0.023003 0.101197 Nb\n0.670921 0.328964 0.628878 Nb\n0.363739 0.672090 0.371082 Nb\n0.171924 0.753513 0.096876 Nb\n0.467734 0.408998 0.368098 Nb\n0.217180 0.939912 0.371414 Nb\n0.306242 0.488348 0.098176 Nb\n0.961452 0.978004 0.899064 Nb\n0.780565 0.060975 0.629018 Nb\n0.442216 0.216612 0.100426 Nb\n0.384560 0.862139 0.634394 Nb\n0.612621 0.138624 0.366147 Nb\n0.534592 0.592161 0.631929 Nb\n0.559302 0.783598 0.900394 Nb\n0.357793 0.232525 0.944933 O\n0.371856 0.344071 0.089945 O\n0.702025 0.092069 0.498584 O\n0.871184 0.897444 0.641972 O\n0.513426 0.060510 0.087232 O\n0.612251 0.548909 0.779617 O\n0.472927 0.834281 0.777675 O\n0.944440 0.186216 0.074193 O\n0.879577 0.017962 0.776454 O\n0.244996 0.729365 0.217404 O\n0.758266 0.271783 0.782760 O\n0.227461 0.626362 0.082038 O\n0.056817 0.814412 0.926296 O\n0.546455 0.265272 0.354578 O\n0.925448 0.090667 0.938690 O\n0.412974 0.541516 0.362685 O\n0.984819 0.395702 0.358516 O\n0.691467 0.979167 0.361064 O\n0.528139 0.165250 0.223159 O\n0.388735 0.451260 0.221025 O\n0.721087 0.183151 0.636650 O\n0.586424 0.459575 0.637261 O\n0.168186 0.314441 0.648922 O\n0.628719 0.655958 0.911702 O\n0.016887 0.604917 0.642460 O\n0.119417 0.984157 0.223870 O\n0.788790 0.486018 0.063072 O\n0.275262 0.818122 0.362915 O\n0.575587 0.358476 0.499837 O\n0.212049 0.513865 0.938010 O\n0.430156 0.642933 0.500256 O\n0.296858 0.908146 0.502003 O\n0.307211 0.021358 0.639811 O\n0.127282 0.103146 0.359137 O\n0.487011 0.940479 0.912777 O\n0.643879 0.768374 0.055599 O\n0.773505 0.374028 0.918882 O\n0.452355 0.735439 0.645638 O\n0.834690 0.685797 0.351313 O\n0.075763 0.910325 0.061552 O\n",
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{
"id": "mp-1226089",
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"structure_string": "Co1 Pt3\n1.0\n9.046161 -1.378297 0.000000\n9.046161 1.378297 0.000000\n8.836160 0.000000 2.378026\nCo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.256048 0.256048 0.256048 Pt\n0.500000 0.500000 0.500000 Pt\n0.743952 0.743952 0.743952 Pt\n",
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{
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"created_at": "2022-09-04T14:44:19.273382Z",
"structure_string": "Na3 Rh1\n1.0\n-2.293594 2.293594 4.283778\n2.293594 -2.293594 4.283778\n2.293594 2.293594 -4.283778\nNa Rh\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Rh\n",
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"created_at": "2022-09-04T14:44:19.175552Z",
"structure_string": "Ce10 Si6\n1.0\n-3.872145 3.872145 6.451947\n3.872145 -3.872145 6.451947\n3.872145 3.872145 -6.451947\nCe Si\n10 6\ndirect\n0.526567 0.665224 0.500000 Ce\n0.834776 0.973433 0.500000 Ce\n0.334776 0.834776 0.861343 Ce\n0.473433 0.334776 0.500000 Ce\n0.165224 0.026567 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.973433 0.473433 0.138657 Ce\n0.665224 0.165224 0.138657 Ce\n0.000000 0.000000 0.000000 Ce\n0.026567 0.526567 0.861343 Ce\n0.886064 0.613936 0.500000 Si\n0.386064 0.886064 0.272128 Si\n0.613936 0.113936 0.727872 Si\n0.113936 0.386064 0.500000 Si\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ce",
"Si"
],
"chemical_system": "Ce-Si",
"density": 6.736034131799503,
"density_atomic": 0.04134909191392552,
"volume": 386.94924747819016,
"volume_molar": 14.564142720560852,
"formula_full": "Ce10 Si6",
"formula_reduced": "Ce5Si3",
"formula_anonymous": "A3B5",
"energy": -100.35875281,
"energy_per_atom": -6.272422050625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.78475281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1138988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.124000Z",
"spacegroup": 140
},
{
"id": "mp-30524",
"created_at": "2022-09-04T14:44:19.178849Z",
"structure_string": "Ti12 O22\n1.0\n5.603657 0.000000 0.000000\n-2.304076 6.810651 0.000000\n-1.774685 -0.601733 9.622524\nTi O\n12 22\ndirect\n0.229110 0.638219 0.085727 Ti\n0.770890 0.361781 0.914273 Ti\n0.225840 0.138767 0.083069 Ti\n0.774160 0.861233 0.916931 Ti\n0.689008 0.427879 0.256690 Ti\n0.310992 0.572121 0.743310 Ti\n0.686370 0.924683 0.256976 Ti\n0.313630 0.075317 0.743024 Ti\n0.181521 0.696251 0.439121 Ti\n0.818479 0.303749 0.560879 Ti\n0.178866 0.193361 0.434650 Ti\n0.821134 0.806639 0.565350 Ti\n0.096447 0.357776 0.026164 O\n0.903553 0.642224 0.973836 O\n0.593589 0.302969 0.075336 O\n0.406411 0.697031 0.924664 O\n0.878092 0.982252 0.109831 O\n0.121908 0.017748 0.890169 O\n0.364132 0.922193 0.151222 O\n0.635868 0.077807 0.848778 O\n0.565839 0.642039 0.204943 O\n0.434161 0.357961 0.795057 O\n0.054283 0.574408 0.257387 O\n0.945717 0.425592 0.742613 O\n0.339437 0.261842 0.283841 O\n0.660563 0.738158 0.716159 O\n0.815435 0.200906 0.354091 O\n0.184565 0.799094 0.645909 O\n0.473274 0.172151 0.564917 O\n0.014299 0.906012 0.391392 O\n0.526726 0.827849 0.435083 O\n0.789684 0.544542 0.467256 O\n0.210316 0.455458 0.532744 O\n0.985701 0.093988 0.608608 O\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.1888437176233815,
"density_atomic": 0.09258267903007722,
"volume": 367.2393190194298,
"volume_molar": 6.50460844629868,
"formula_full": "Ti12 O22",
"formula_reduced": "Ti6O11",
"formula_anonymous": "A6B11",
"energy": -320.39004661,
"energy_per_atom": -9.423236665000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.27604661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3113353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.564000Z",
"spacegroup": 2
}
]
}