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{
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"results": [
{
"id": "mp-772717",
"created_at": "2022-09-04T14:42:53.045590Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.591002 0.000000 0.000000\n-0.105878 8.628307 0.000000\n-0.003275 -0.428389 10.130730\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.256083 0.083619 0.620956 Na\n0.999722 0.255761 0.373188 Na\n0.999793 0.258213 0.875401 Na\n0.502850 0.743599 0.626704 Na\n0.263876 0.078679 0.124929 Li\n0.480829 0.274028 0.378249 Li\n0.481096 0.274961 0.881646 Li\n0.511376 0.733093 0.121121 Li\n0.983519 0.731758 0.119612 Li\n0.981921 0.726578 0.621090 Li\n0.743556 0.912799 0.371923 Li\n0.749276 0.910077 0.878748 Li\n0.746342 0.345238 0.109215 Fe\n0.743440 0.351042 0.607334 Fe\n0.246050 0.651897 0.388488 Fe\n0.250712 0.655773 0.895767 Fe\n0.254798 0.409803 0.147964 P\n0.246648 0.417372 0.647481 P\n0.745108 0.592054 0.349779 P\n0.750223 0.591928 0.857127 P\n0.747039 0.038757 0.137259 C\n0.756137 0.045491 0.639489 C\n0.258125 0.948582 0.352690 C\n0.258376 0.955605 0.867798 C\n0.276546 0.097052 0.337804 O\n0.277124 0.102795 0.850786 O\n0.752743 0.086090 0.016788 O\n0.751182 0.086941 0.517113 O\n0.739638 0.141012 0.235841 O\n0.732770 0.150766 0.734687 O\n0.059639 0.313520 0.111470 O\n0.432508 0.308514 0.092206 O\n0.056115 0.313950 0.613196 O\n0.430334 0.325443 0.587534 O\n0.273379 0.427337 0.301550 O\n0.731686 0.429226 0.408089 O\n0.271871 0.433450 0.800353 O\n0.729626 0.428462 0.913212 O\n0.254672 0.574167 0.091901 O\n0.754919 0.573686 0.195755 O\n0.228829 0.579310 0.589963 O\n0.768314 0.574366 0.703636 O\n0.561028 0.695819 0.389922 O\n0.932384 0.687169 0.403230 O\n0.566388 0.697978 0.895010 O\n0.936813 0.684868 0.914460 O\n0.242299 0.854648 0.249146 O\n0.244075 0.857942 0.765899 O\n0.254459 0.891462 0.469414 O\n0.253139 0.902671 0.986224 O\n0.747949 0.892184 0.161653 O\n0.782673 0.902462 0.669202 O\n",
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"elements": [
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"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.855696944250436,
"density_atomic": 0.09025797179815667,
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"volume_molar": 6.6721427925139665,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.67680911,
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"energy_uncorrected": -343.41680911,
"band_gap": 3.8388,
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"is_magnetic": true,
"total_magnetization": 16.0000734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.653000Z",
"spacegroup": 1
},
{
"id": "mp-1227754",
"created_at": "2022-09-04T14:41:37.137164Z",
"structure_string": "Ca3 Ho1 Mn4 O12\n1.0\n7.578857 0.000000 0.000000\n0.000000 5.347414 0.000000\n0.000000 0.001742 5.467629\nCa Ho Mn O\n3 1 4 12\ndirect\n0.500000 0.008859 0.049208 Ca\n0.000000 0.508920 0.455084 Ca\n0.000000 0.989953 0.952565 Ca\n0.500000 0.487057 0.560769 Ho\n0.249118 0.997960 0.499144 Mn\n0.751109 0.501782 0.003857 Mn\n0.750882 0.997960 0.499144 Mn\n0.248891 0.501782 0.003857 Mn\n0.500000 0.580793 0.972832 O\n0.500000 0.905795 0.479700 O\n0.000000 0.417781 0.023411 O\n0.000000 0.078943 0.524571 O\n0.300325 0.213613 0.784675 O\n0.701041 0.299590 0.297935 O\n0.790361 0.798788 0.203699 O\n0.215566 0.699217 0.701619 O\n0.209639 0.798788 0.203699 O\n0.784434 0.699217 0.701619 O\n0.699675 0.213613 0.784675 O\n0.298959 0.299590 0.297935 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Ho-Mn-O",
"density": 5.222504197542316,
"density_atomic": 0.09025752822687068,
"volume": 221.58816436594788,
"volume_molar": 6.67217558280877,
"formula_full": "Ca3 Ho1 Mn4 O12",
"formula_reduced": "Ca3HoMn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -159.70514667,
"energy_per_atom": -7.9852573335,
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"energy_uncorrected": -144.78914667,
"band_gap": 0.0,
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"total_magnetization": 13.0007707,
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"updated_at": "2021-11-28T01:35:25.213000Z",
"spacegroup": 6
},
{
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{
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"structure_string": "Li8 Ti4 Co6 Sn6 O32\n1.0\n6.025649 -0.018595 0.040896\n-2.931012 -5.204274 9.598201\n0.032472 -10.643158 -0.116666\nLi Ti Co Sn O\n8 4 6 6 32\ndirect\n0.960566 0.890873 0.715715 Li\n0.461586 0.891758 0.214622 Li\n0.467726 0.989089 0.509795 Li\n0.964334 0.988807 0.011459 Li\n0.232212 0.498102 0.758316 Li\n0.732809 0.498552 0.256362 Li\n0.200864 0.402066 0.132912 Li\n0.700046 0.401841 0.633742 Li\n0.764910 0.493852 0.913763 Ti\n0.260441 0.494285 0.414722 Ti\n0.513411 0.989468 0.824997 Ti\n0.023181 0.987880 0.324960 Ti\n0.851425 0.212989 0.978303 Co\n0.369877 0.718197 0.813238 Co\n0.603846 0.712555 0.054298 Co\n0.352968 0.216931 0.477788 Co\n0.859214 0.716389 0.313022 Co\n0.106701 0.714213 0.552452 Co\n0.112659 0.713989 0.058677 Sn\n0.613537 0.712224 0.560533 Sn\n0.363681 0.214838 0.976578 Sn\n0.864148 0.213213 0.476607 Sn\n0.612126 0.215025 0.221378 Sn\n0.105241 0.213942 0.723255 Sn\n0.439682 0.341634 0.072937 O\n0.936788 0.341027 0.572580 O\n0.561334 0.100190 0.111772 O\n0.053942 0.097426 0.615852 O\n0.142601 0.310412 0.848798 O\n0.652319 0.311947 0.345677 O\n0.383634 0.802327 0.600184 O\n0.880189 0.802034 0.100354 O\n0.791811 0.088555 0.373024 O\n0.292260 0.090097 0.872521 O\n0.042914 0.594660 0.802731 O\n0.537617 0.591902 0.302369 O\n0.321702 0.607610 0.027685 O\n0.825391 0.607876 0.527307 O\n0.639659 0.847653 0.824243 O\n0.147212 0.850180 0.325748 O\n0.547589 0.595371 0.787229 O\n0.043646 0.598057 0.287717 O\n0.785256 0.597865 0.039033 O\n0.285409 0.597576 0.539437 O\n0.671417 0.353311 0.845320 O\n0.171342 0.354585 0.345308 O\n0.892464 0.354409 0.067459 O\n0.388707 0.354127 0.569936 O\n0.206829 0.847288 0.839283 O\n0.709022 0.842476 0.337895 O\n0.439371 0.836492 0.058856 O\n0.939138 0.837274 0.557495 O\n0.049520 0.090691 0.123056 O\n0.549701 0.090810 0.624299 O\n0.292917 0.090599 0.362910 O\n0.788649 0.088137 0.865359 O\n",
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{
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"structure_string": "Cr16 Co14\n1.0\n0.000000 0.000000 4.510853\n8.584339 0.000000 0.000000\n0.000000 8.584339 0.000000\nCr Co\n16 14\ndirect\n0.499782 0.369328 0.965111 Cr\n0.499782 0.630672 0.034889 Cr\n0.999782 0.130672 0.465111 Cr\n0.999782 0.869328 0.534889 Cr\n0.499782 0.965111 0.369328 Cr\n0.499782 0.034889 0.630672 Cr\n0.999782 0.465111 0.130672 Cr\n0.999782 0.534889 0.869328 Cr\n0.500135 0.100031 0.899969 Cr\n0.500135 0.899969 0.100031 Cr\n0.000135 0.399969 0.399969 Cr\n0.000135 0.600031 0.600031 Cr\n0.742468 0.689315 0.310685 Cr\n0.742468 0.310685 0.689315 Cr\n0.242468 0.810685 0.810685 Cr\n0.242468 0.189315 0.189315 Cr\n0.505393 0.238204 0.435798 Co\n0.505393 0.761796 0.564202 Co\n0.005393 0.261796 0.935798 Co\n0.005393 0.738204 0.064202 Co\n0.505393 0.435798 0.238204 Co\n0.505393 0.564202 0.761796 Co\n0.005393 0.935798 0.261796 Co\n0.005393 0.064202 0.738204 Co\n0.508625 0.500000 0.500000 Co\n0.008625 0.000000 0.000000 Co\n0.242735 0.320035 0.679965 Co\n0.242735 0.679965 0.320035 Co\n0.742735 0.179965 0.179965 Co\n0.742735 0.820035 0.820035 Co\n",
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]
}