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{
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{
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"elements": [
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{
"id": "mp-30873",
"created_at": "2022-09-04T14:40:25.177748Z",
"structure_string": "Th10 Sn6\n1.0\n4.719035 -8.173608 0.000000\n4.719035 8.173608 0.000000\n0.000000 0.000000 6.461383\nTh Sn\n10 6\ndirect\n0.333333 0.666667 0.000000 Th\n0.666667 0.333333 0.500000 Th\n0.666667 0.333333 0.000000 Th\n0.333333 0.666667 0.500000 Th\n0.252585 0.000000 0.250000 Th\n0.252585 0.252585 0.750000 Th\n0.000000 0.747415 0.750000 Th\n0.000000 0.252585 0.250000 Th\n0.747415 0.747415 0.250000 Th\n0.747415 0.000000 0.750000 Th\n0.611315 0.000000 0.250000 Sn\n0.611315 0.611315 0.750000 Sn\n0.000000 0.388685 0.750000 Sn\n0.000000 0.611315 0.250000 Sn\n0.388685 0.388685 0.250000 Sn\n0.388685 0.000000 0.750000 Sn\n",
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"formula_full": "Th10 Sn6",
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{
"id": "mp-1219821",
"created_at": "2022-09-04T14:40:05.882765Z",
"structure_string": "Pr1 Al1 Co4\n1.0\n2.595752 -4.495973 0.000000\n2.595752 4.495973 0.000000\n0.000000 0.000000 3.882542\nPr Al Co\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.000000 Co\n0.325202 0.162601 0.500000 Co\n0.837399 0.162601 0.500000 Co\n0.837399 0.674798 0.500000 Co\n",
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"spacegroup": 187
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{
"id": "mp-1208641",
"created_at": "2022-09-04T14:40:09.428493Z",
"structure_string": "Sm2 Cr2 Te2 O12\n1.0\n-2.748909 -4.761250 0.000000\n-2.748909 4.761250 0.000000\n0.000000 0.000000 -8.574337\nSm Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.948317 0.304251 0.878468 O\n0.051683 0.695749 0.121532 O\n0.355933 0.051683 0.878468 O\n0.355933 0.304251 0.621532 O\n0.644067 0.948317 0.121532 O\n0.644067 0.695749 0.378468 O\n0.695749 0.644067 0.878468 O\n0.695749 0.051683 0.621532 O\n0.304251 0.355933 0.121532 O\n0.304251 0.948317 0.378468 O\n0.948317 0.644067 0.621532 O\n0.051683 0.355933 0.378468 O\n",
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"elements": [
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"formula_full": "Sm2 Cr2 Te2 O12",
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{
"id": "mp-1070356",
"created_at": "2022-09-04T14:40:09.585775Z",
"structure_string": "Rb2 Te2 Pd1\n1.0\n-2.063115 4.089417 5.424592\n2.063115 -4.089417 5.424592\n2.063115 4.089417 -5.424592\nRb Te Pd\n2 2 1\ndirect\n0.697003 0.197003 0.500000 Rb\n0.302997 0.802997 0.500000 Rb\n0.211580 0.500000 0.711580 Te\n0.788420 0.500000 0.288420 Te\n0.000000 0.000000 0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:40:24.612955Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.127740 0.000000 0.000000\n-2.503395 -4.885480 0.000000\n0.046832 2.684152 -8.480284\nLi Ni O F\n3 5 1 11\ndirect\n0.289564 0.719707 0.426321 Li\n0.222165 0.299578 0.071766 Li\n0.707256 0.303362 0.560298 Li\n0.758965 0.705201 0.928573 Ni\n0.483577 0.281085 0.831720 Ni\n0.988157 0.314145 0.330043 Ni\n0.017354 0.691738 0.672122 Ni\n0.527276 0.691234 0.165911 Ni\n0.517930 0.804022 0.971973 O\n0.545826 0.187625 0.286715 F\n0.032219 0.194218 0.781291 F\n0.574577 0.503050 0.625669 F\n0.927944 0.510286 0.871087 F\n0.976928 0.185098 0.533134 F\n0.470396 0.189140 0.030333 F\n0.032751 0.814973 0.472375 F\n0.056642 0.492695 0.128866 F\n0.431162 0.503331 0.367337 F\n0.465439 0.804331 0.720077 F\n0.973872 0.805183 0.224387 F\n",
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{
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"structure_string": "P8 O24\n1.0\n5.423056 -5.467891 0.000000\n5.423056 5.467891 0.000000\n0.000000 0.000000 13.232513\nP O\n8 24\ndirect\n0.294425 0.705575 0.500000 P\n0.705575 0.294425 0.500000 P\n0.205575 0.794425 0.000000 P\n0.794425 0.205575 0.000000 P\n0.538846 0.538846 0.642701 P\n0.461154 0.461154 0.357299 P\n0.961154 0.961154 0.142701 P\n0.038846 0.038846 0.857299 P\n0.463342 0.689438 0.571135 O\n0.536658 0.310562 0.428865 O\n0.036658 0.810562 0.071135 O\n0.189438 0.963342 0.928865 O\n0.963342 0.189438 0.928865 O\n0.810562 0.036658 0.071135 O\n0.310562 0.536658 0.428865 O\n0.689438 0.463342 0.571135 O\n0.903977 0.903977 0.828865 O\n0.096023 0.096023 0.171135 O\n0.596023 0.596023 0.328865 O\n0.403977 0.403977 0.671135 O\n0.699475 0.125222 0.557067 O\n0.300525 0.874778 0.442933 O\n0.800525 0.374778 0.057067 O\n0.625222 0.199475 0.942933 O\n0.199475 0.625222 0.942933 O\n0.374778 0.800525 0.057067 O\n0.874778 0.300525 0.442933 O\n0.125222 0.699475 0.557067 O\n0.613728 0.613728 0.738576 O\n0.386272 0.386272 0.261424 O\n0.886272 0.886272 0.238576 O\n0.113728 0.113728 0.761424 O\n",
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{
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"created_at": "2022-09-04T14:40:20.056986Z",
"structure_string": "Na8 Sn2 S8\n1.0\n7.929371 0.000000 0.000000\n0.000000 7.929371 0.000000\n0.000000 0.000000 7.006016\nNa Sn S\n8 2 8\ndirect\n0.198201 0.406389 0.030883 Na\n0.593611 0.198201 0.969117 Na\n0.406389 0.801799 0.969117 Na\n0.801799 0.593611 0.030883 Na\n0.698201 0.093611 0.469117 Na\n0.301799 0.906389 0.469117 Na\n0.906389 0.698201 0.530883 Na\n0.093611 0.301799 0.530883 Na\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.260776 0.592481 0.689459 S\n0.739224 0.407519 0.689459 S\n0.092481 0.760776 0.189459 S\n0.239224 0.092481 0.810541 S\n0.760776 0.907519 0.810541 S\n0.907519 0.239224 0.189459 S\n0.592481 0.739224 0.310541 S\n0.407519 0.260776 0.310541 S\n",
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{
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"structure_string": "Li13 Mn21 O48\n1.0\n2.918943 5.092405 0.000000\n-2.918943 5.092405 0.000000\n0.000000 0.035458 28.713394\nLi Mn O\n13 21 48\ndirect\n0.832929 0.832929 0.357970 Li\n0.169254 0.169254 0.144789 Li\n0.166388 0.166388 0.333381 Li\n0.158573 0.158573 0.522816 Li\n0.499602 0.499602 0.307560 Li\n0.497715 0.497715 0.684758 Li\n0.666633 0.666633 0.583295 Li\n0.835592 0.835592 0.481827 Li\n0.833784 0.833784 0.856951 Li\n0.174670 0.174670 0.643755 Li\n0.166934 0.166934 0.832843 Li\n0.500370 0.500370 0.808811 Li\n0.834988 0.834988 0.979477 Li\n0.499624 0.499624 0.000692 Mn\n0.664970 0.168490 0.083265 Mn\n0.665685 0.665685 0.083618 Mn\n0.834198 0.834198 0.167846 Mn\n0.001917 0.496029 0.250149 Mn\n0.168490 0.664970 0.083265 Mn\n0.001929 0.001929 0.250174 Mn\n0.330483 0.836436 0.416698 Mn\n0.496029 0.001917 0.250149 Mn\n0.330884 0.330884 0.416543 Mn\n0.499999 0.499999 0.501859 Mn\n0.666705 0.166647 0.583303 Mn\n0.836436 0.330483 0.416698 Mn\n0.833279 0.833279 0.664721 Mn\n0.002892 0.496767 0.749905 Mn\n0.166647 0.666705 0.583303 Mn\n0.002435 0.002435 0.750056 Mn\n0.330663 0.839429 0.916670 Mn\n0.330646 0.330646 0.916581 Mn\n0.496767 0.002892 0.749905 Mn\n0.839429 0.330663 0.916670 Mn\n0.352662 0.352662 0.043876 O\n0.482627 0.482627 0.119197 O\n0.349677 0.790823 0.044213 O\n0.790823 0.349677 0.044213 O\n0.537652 0.984375 0.122705 O\n0.688923 0.688923 0.209927 O\n0.847227 0.847227 0.046994 O\n0.984375 0.537652 0.122705 O\n0.833353 0.833353 0.285173 O\n0.687797 0.124144 0.210367 O\n0.124144 0.687797 0.210367 O\n0.982623 0.982623 0.122747 O\n0.860031 0.320544 0.284474 O\n0.013202 0.013202 0.382086 O\n0.166513 0.166513 0.214216 O\n0.320544 0.860031 0.284474 O\n0.166267 0.166267 0.452377 O\n0.010826 0.473272 0.382287 O\n0.473272 0.010826 0.382287 O\n0.319386 0.319386 0.284653 O\n0.203111 0.646417 0.455724 O\n0.347948 0.347948 0.543848 O\n0.499613 0.499613 0.381719 O\n0.646417 0.203111 0.455724 O\n0.490403 0.490403 0.617710 O\n0.333704 0.792575 0.540643 O\n0.792575 0.333704 0.540643 O\n0.646251 0.646251 0.457059 O\n0.687024 0.687024 0.709584 O\n0.540701 0.999610 0.625986 O\n0.842879 0.842879 0.548903 O\n0.999610 0.540701 0.625986 O\n0.833737 0.833737 0.784934 O\n0.686849 0.130249 0.710919 O\n0.130249 0.686849 0.710919 O\n0.985299 0.985299 0.622762 O\n0.860122 0.322404 0.784463 O\n0.013299 0.013299 0.882140 O\n0.166981 0.166981 0.714208 O\n0.322404 0.860122 0.784463 O\n0.167140 0.167140 0.951786 O\n0.012090 0.475066 0.882309 O\n0.320065 0.320065 0.784663 O\n0.475066 0.012090 0.882309 O\n0.205438 0.647636 0.956698 O\n0.500148 0.500148 0.881917 O\n0.647636 0.205438 0.956698 O\n0.647109 0.647109 0.957306 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.913750091742296,
"density_atomic": 0.09606181239537559,
"volume": 853.6170404791101,
"volume_molar": 6.269026796219292,
"formula_full": "Li13 Mn21 O48",
"formula_reduced": "Li13Mn21O48",
"formula_anonymous": "A13B21C48",
"energy": -619.79385676,
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"formation_energy": null,
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"energy_uncorrected": -551.78985676,
"band_gap": 0.0,
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"total_magnetization": 64.0015512,
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"updated_at": "2021-11-28T01:34:53.711000Z",
"spacegroup": 8
},
{
"id": "mp-704183",
"created_at": "2022-09-04T14:40:19.116577Z",
"structure_string": "Li4 Mo8 P4 O32\n1.0\n5.365808 0.000000 0.000000\n0.000000 6.789487 0.000000\n0.000000 0.287361 17.917262\nLi Mo P O\n4 8 4 32\ndirect\n0.788912 0.741226 0.782182 Li\n0.288912 0.258774 0.217818 Li\n0.787706 0.753650 0.291866 Li\n0.287706 0.246350 0.708134 Li\n0.728704 0.842017 0.452835 Mo\n0.229842 0.339797 0.048126 Mo\n0.228704 0.157983 0.547165 Mo\n0.737429 0.993863 0.122253 Mo\n0.729842 0.660203 0.951874 Mo\n0.237429 0.006137 0.877747 Mo\n0.224725 0.498482 0.374530 Mo\n0.724725 0.501518 0.625470 Mo\n0.218854 0.697016 0.189988 P\n0.727061 0.195874 0.305593 P\n0.718854 0.302984 0.810012 P\n0.227061 0.804126 0.694407 P\n0.461483 0.528486 0.991266 O\n0.458327 0.327766 0.607049 O\n0.744957 0.001905 0.352265 O\n0.684264 0.133909 0.224209 O\n0.405072 0.845208 0.159882 O\n0.740798 0.837556 0.042302 O\n0.718179 0.660838 0.544535 O\n0.018978 0.796457 0.915915 O\n0.240798 0.162444 0.957698 O\n0.961483 0.471514 0.008734 O\n0.447254 0.218374 0.810038 O\n0.218179 0.339162 0.455465 O\n0.947254 0.781626 0.189962 O\n0.280165 0.646293 0.272819 O\n0.230744 0.496168 0.148893 O\n0.469600 0.682794 0.689070 O\n0.958327 0.672234 0.392951 O\n0.029071 0.146200 0.109204 O\n0.730744 0.503832 0.851107 O\n0.244957 0.998095 0.647735 O\n0.529071 0.853800 0.890796 O\n0.990064 0.689442 0.675220 O\n0.969600 0.317206 0.310930 O\n0.469111 0.685303 0.411654 O\n0.969111 0.314697 0.588346 O\n0.518978 0.203543 0.084085 O\n0.905072 0.154792 0.840118 O\n0.780165 0.353707 0.727181 O\n0.473899 0.012750 0.503043 O\n0.973899 0.987250 0.496957 O\n0.490064 0.310558 0.324780 O\n0.184264 0.866091 0.775791 O\n",
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],
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"formula_full": "Li4 Mo8 P4 O32",
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{
"id": "mp-1227236",
"created_at": "2022-09-04T14:39:58.636663Z",
"structure_string": "Ca1 Cd3 O4\n1.0\n3.396222 0.000000 0.000000\n0.000000 3.396222 0.000000\n0.000000 0.000000 9.545326\nCa Cd O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.747029 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.252971 Cd\n0.000000 0.000000 0.250522 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.749478 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 6.655927474855181,
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"volume": 110.09888156007845,
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"formula_full": "Ca1 Cd3 O4",
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"spacegroup": 123
}
]
}