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{
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{
"id": "mp-861525",
"created_at": "2022-09-04T14:44:46.019098Z",
"structure_string": "Li1 V1 Cr1 P2 O8 F2\n1.0\n5.161521 0.000000 0.000000\n-0.740573 5.289743 0.000000\n-2.025392 -2.764668 6.475807\nLi V Cr P O F\n1 1 1 2 8 2\ndirect\n0.560603 0.203285 0.182620 Li\n0.010903 0.009601 0.993746 V\n0.498671 0.495995 0.502437 Cr\n0.921675 0.603896 0.756774 P\n0.075606 0.401549 0.242501 P\n0.446799 0.310659 0.910253 O\n0.152097 0.622237 0.599673 O\n0.031762 0.996339 0.662930 O\n0.993554 0.545895 0.123314 O\n0.947559 0.411838 0.900532 O\n0.978733 0.006768 0.336414 O\n0.867427 0.397714 0.393585 O\n0.552849 0.681062 0.085908 O\n0.620555 0.803381 0.261216 F\n0.381389 0.205362 0.737040 F\n",
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"formula_full": "Li1 V1 Cr1 P2 O8 F2",
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},
{
"id": "mp-771006",
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"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.107872 -0.026997 5.177763\n8.927833 6.845036 0.204964\n-8.586822 6.388039 -0.275018\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.757490 0.154306 0.071054 Na\n0.757599 0.654120 0.570781 Na\n0.257576 0.382048 0.123433 Na\n0.257318 0.881969 0.623731 Na\n0.749775 0.620891 0.877262 Na\n0.748331 0.120883 0.377702 Na\n0.229328 0.164876 0.873791 Li\n0.230762 0.664723 0.373655 Li\n0.765092 0.839168 0.123766 Li\n0.762316 0.339839 0.624014 Li\n0.245763 0.855890 0.945084 Li\n0.244499 0.355640 0.444897 Li\n0.784597 0.052073 0.705549 Fe\n0.217770 0.445563 0.789795 Fe\n0.786025 0.551825 0.205765 Fe\n0.218182 0.945485 0.289857 Fe\n0.715072 0.330938 0.911388 P\n0.715392 0.830845 0.411163 P\n0.291781 0.668464 0.083003 P\n0.289774 0.168522 0.582971 P\n0.711827 0.402467 0.362847 C\n0.713083 0.902477 0.862817 C\n0.280349 0.594499 0.641450 C\n0.280322 0.094659 0.141567 C\n0.296809 0.167513 0.066947 O\n0.297011 0.667401 0.566980 O\n0.954803 0.414341 0.343702 O\n0.955971 0.913924 0.843273 O\n0.536797 0.460196 0.308093 O\n0.537935 0.960495 0.808361 O\n0.827494 0.195791 0.875879 O\n0.828169 0.695719 0.375750 O\n0.794330 0.387569 0.057418 O\n0.794578 0.887517 0.557167 O\n0.413502 0.328748 0.895549 O\n0.413867 0.828510 0.395337 O\n0.177648 0.599009 0.173746 O\n0.175983 0.098829 0.673597 O\n0.823452 0.404218 0.823265 O\n0.823640 0.904072 0.322988 O\n0.592512 0.670691 0.102746 O\n0.590490 0.170948 0.602889 O\n0.216329 0.607961 0.938437 O\n0.214210 0.108102 0.438394 O\n0.181424 0.804779 0.111885 O\n0.179289 0.304804 0.611906 O\n0.487076 0.547312 0.684677 O\n0.487219 0.048337 0.185550 O\n0.056649 0.565227 0.673734 O\n0.056715 0.064624 0.173122 O\n0.638601 0.835650 0.935662 O\n0.637481 0.335536 0.435607 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
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],
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"density": 2.834371791230522,
"density_atomic": 0.08677287191098108,
"volume": 599.2656328506215,
"volume_molar": 6.940119218571006,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.34111777,
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"updated_at": "2021-11-28T01:34:57.121000Z",
"spacegroup": 1
},
{
"id": "mp-766957",
"created_at": "2022-09-04T14:39:06.658480Z",
"structure_string": "Fe4 B4 P8 H20 N4 O36\n1.0\n8.390516 0.000000 0.000000\n0.000000 9.473411 0.000000\n0.000000 2.080396 9.577578\nFe B P H N O\n4 4 8 20 4 36\ndirect\n0.346494 0.788137 0.930619 Fe\n0.153506 0.788137 0.430619 Fe\n0.846494 0.211863 0.569381 Fe\n0.653506 0.211863 0.069381 Fe\n0.937550 0.667611 0.691564 B\n0.562450 0.667611 0.191564 B\n0.437550 0.332389 0.808436 B\n0.062450 0.332389 0.308436 B\n0.062411 0.924491 0.705118 P\n0.437589 0.924491 0.205118 P\n0.257123 0.578142 0.716341 P\n0.242877 0.578142 0.216341 P\n0.757123 0.421858 0.783659 P\n0.742877 0.421858 0.283659 P\n0.562411 0.075509 0.794882 P\n0.937589 0.075509 0.294882 P\n0.686366 0.887845 0.521545 H\n0.554193 0.845191 0.653921 H\n0.501310 0.829541 0.489129 H\n0.813634 0.887845 0.021545 H\n0.945807 0.845191 0.153921 H\n0.635050 0.714816 0.584389 H\n0.998690 0.829541 0.989129 H\n0.864950 0.714816 0.084389 H\n0.917462 0.600209 0.503464 H\n0.582538 0.600209 0.003464 H\n0.417462 0.399791 0.996536 H\n0.082538 0.399791 0.496536 H\n0.135050 0.285184 0.915611 H\n0.001310 0.170459 0.010871 H\n0.364950 0.285184 0.415611 H\n0.054193 0.154809 0.846079 H\n0.186366 0.112155 0.978455 H\n0.498690 0.170459 0.510871 H\n0.445807 0.154809 0.346079 H\n0.313634 0.112155 0.478455 H\n0.593899 0.819210 0.561228 N\n0.906101 0.819210 0.061228 N\n0.093899 0.180790 0.938772 N\n0.406101 0.180790 0.438772 N\n0.494174 0.923188 0.805729 O\n0.153128 0.887506 0.845964 O\n0.165757 0.911434 0.578438 O\n0.005826 0.923188 0.305729 O\n0.918834 0.813936 0.718786 O\n0.346872 0.887506 0.345964 O\n0.334243 0.911434 0.078438 O\n0.581166 0.813936 0.218786 O\n0.370496 0.655191 0.799074 O\n0.947457 0.686810 0.536415 O\n0.079510 0.591605 0.762204 O\n0.790240 0.589244 0.742477 O\n0.276396 0.629178 0.558257 O\n0.129504 0.655191 0.299074 O\n0.552543 0.686810 0.036415 O\n0.420490 0.591605 0.262204 O\n0.709760 0.589244 0.242477 O\n0.223604 0.629178 0.058257 O\n0.776396 0.370822 0.941743 O\n0.290240 0.410756 0.757523 O\n0.579510 0.408395 0.737796 O\n0.447457 0.313190 0.963585 O\n0.870496 0.344809 0.700926 O\n0.723604 0.370822 0.441743 O\n0.209760 0.410756 0.257523 O\n0.920490 0.408395 0.237796 O\n0.052543 0.313190 0.463585 O\n0.629504 0.344809 0.200926 O\n0.418834 0.186064 0.781214 O\n0.665757 0.088566 0.921562 O\n0.653128 0.112494 0.654036 O\n0.081166 0.186064 0.281214 O\n0.994174 0.076812 0.694271 O\n0.834243 0.088566 0.421562 O\n0.846872 0.112494 0.154036 O\n0.505826 0.076812 0.194271 O\n",
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"elements": [
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"O"
],
"chemical_system": "B-Fe-H-N-O-P",
"density": 2.5445569091225653,
"density_atomic": 0.09983040785411108,
"volume": 761.2910898958154,
"volume_molar": 6.032371187745282,
"formula_full": "Fe4 B4 P8 H20 N4 O36",
"formula_reduced": "FeBP2H5NO9",
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"energy": -531.5058903400001,
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"updated_at": "2021-11-28T01:34:32.564000Z",
"spacegroup": 14
},
{
"id": "mp-42508",
"created_at": "2022-09-04T14:40:27.339324Z",
"structure_string": "Na8 Be2 Al2 Si8 Cl2 O24\n1.0\n6.314285 4.431097 0.000000\n-6.314285 4.431097 0.000000\n0.000000 0.018983 12.613328\nNa Be Al Si Cl O\n8 2 2 8 2 24\ndirect\n0.189017 0.707265 0.821567 Na\n0.136381 0.023583 0.489486 Na\n0.662650 0.178828 0.690520 Na\n0.707265 0.189017 0.321567 Na\n0.178828 0.662650 0.190520 Na\n0.482944 0.624584 0.496750 Na\n0.023583 0.136381 0.989486 Na\n0.624584 0.482944 0.996750 Na\n0.371185 0.124396 0.878826 Be\n0.124396 0.371185 0.378826 Be\n0.877484 0.631538 0.622333 Al\n0.631538 0.877484 0.122333 Al\n0.004904 0.008525 0.749249 Si\n0.615448 0.875748 0.870590 Si\n0.489425 0.496752 0.254830 Si\n0.125041 0.379258 0.624638 Si\n0.875748 0.615448 0.370590 Si\n0.496752 0.489425 0.754830 Si\n0.008525 0.004904 0.249249 Si\n0.379258 0.125041 0.124638 Si\n0.499336 0.999780 0.500255 Cl\n0.999780 0.499336 0.000255 Cl\n0.502679 0.696055 0.795472 O\n0.836205 0.950651 0.838000 O\n0.530185 0.034557 0.849088 O\n0.003976 0.210460 0.704703 O\n0.011846 0.187559 0.309740 O\n0.187559 0.011846 0.809740 O\n0.103935 0.311613 0.504296 O\n0.345580 0.446962 0.350784 O\n0.034557 0.530185 0.349088 O\n0.446962 0.345580 0.850784 O\n0.500484 0.691561 0.200479 O\n0.060628 0.554198 0.652575 O\n0.696055 0.502679 0.295472 O\n0.605118 0.798036 0.991215 O\n0.691561 0.500484 0.700479 O\n0.346366 0.441385 0.656297 O\n0.798036 0.605118 0.491215 O\n0.869075 0.956814 0.148306 O\n0.956814 0.869075 0.648306 O\n0.554198 0.060628 0.152575 O\n0.950651 0.836205 0.338000 O\n0.210460 0.003976 0.204703 O\n0.311613 0.103935 0.004296 O\n0.441385 0.346366 0.156297 O\n",
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],
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{
"id": "mp-1196143",
"created_at": "2022-09-04T14:41:14.170281Z",
"structure_string": "Na2 U2 Mn1 H8 C12 O28\n1.0\n6.501330 0.009699 0.575042\n2.747599 7.176329 2.018198\n0.059955 -0.050747 12.934751\nNa U Mn H C O\n2 2 1 8 12 28\ndirect\n0.745421 0.838636 0.791156 Na\n0.254579 0.161364 0.208844 Na\n0.764647 0.338148 0.805232 U\n0.235353 0.661852 0.194768 U\n0.500000 0.000000 0.500000 Mn\n0.928361 0.852736 0.578043 H\n0.071639 0.147264 0.421957 H\n0.824233 0.055514 0.603288 H\n0.175767 0.944486 0.396712 H\n0.740806 0.987309 0.306884 H\n0.259194 0.012691 0.693116 H\n0.662315 0.198434 0.318073 H\n0.337685 0.801566 0.681927 H\n0.309124 0.252390 0.776212 C\n0.690876 0.747610 0.223788 C\n0.216714 0.456591 0.781702 C\n0.783286 0.543409 0.218298 C\n0.803174 0.383678 0.545090 C\n0.196826 0.616322 0.454910 C\n0.700623 0.585130 0.561328 C\n0.299377 0.414870 0.438672 C\n0.525254 0.589088 0.978913 C\n0.474746 0.410912 0.021087 C\n0.973835 0.932910 0.974817 C\n0.026165 0.067090 0.025183 C\n0.169714 0.177736 0.770008 O\n0.830286 0.822264 0.229992 O\n0.009952 0.528804 0.790773 O\n0.990048 0.471196 0.209227 O\n0.354408 0.536695 0.775625 O\n0.645592 0.463305 0.224375 O\n0.516014 0.172682 0.776357 O\n0.483986 0.827318 0.223643 O\n0.824284 0.259003 0.634520 O\n0.175716 0.740997 0.365480 O\n0.688796 0.593254 0.659437 O\n0.311204 0.406746 0.340563 O\n0.636569 0.723169 0.483542 O\n0.363431 0.276831 0.516458 O\n0.856982 0.352173 0.455338 O\n0.143018 0.647827 0.544662 O\n0.634886 0.599019 0.892609 O\n0.365114 0.400981 0.107391 O\n0.456356 0.711852 0.032151 O\n0.543644 0.288148 0.967849 O\n0.886136 0.001210 0.882314 O\n0.113864 0.998790 0.117686 O\n0.019595 0.767359 0.027748 O\n0.980405 0.232641 0.972252 O\n0.791466 0.944417 0.599568 O\n0.208534 0.055583 0.400432 O\n0.679710 0.070750 0.356742 O\n0.320290 0.929250 0.643258 O\n",
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"formula_full": "Na2 U2 Mn1 H8 C12 O28",
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},
{
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"created_at": "2022-09-04T14:44:23.423502Z",
"structure_string": "Rb4 Al4 B4 P8 H4 O36\n1.0\n8.530896 0.000000 0.000000\n0.000000 9.378197 0.000000\n0.000000 2.263424 9.234343\nRb Al B P H O\n4 4 4 8 4 36\ndirect\n0.608154 0.309205 0.560639 Rb\n0.108154 0.690795 0.939361 Rb\n0.391846 0.690795 0.439361 Rb\n0.891846 0.309205 0.060639 Rb\n0.153923 0.299685 0.431378 Al\n0.653923 0.700315 0.068622 Al\n0.846077 0.700315 0.568622 Al\n0.346077 0.299685 0.931378 Al\n0.950484 0.163622 0.698788 B\n0.450484 0.836378 0.801212 B\n0.049516 0.836378 0.301212 B\n0.549516 0.163622 0.198788 B\n0.065614 0.428248 0.705563 P\n0.565614 0.571752 0.794437 P\n0.934386 0.571752 0.294437 P\n0.434386 0.428248 0.205563 P\n0.264097 0.086629 0.721818 P\n0.764097 0.913371 0.778182 P\n0.735903 0.913371 0.278182 P\n0.235903 0.086629 0.221818 P\n0.934280 0.112284 0.496781 H\n0.434280 0.887716 0.003219 H\n0.065720 0.887716 0.503219 H\n0.565720 0.112284 0.996781 H\n0.930719 0.306539 0.734560 O\n0.430719 0.693461 0.765440 O\n0.069281 0.693461 0.265440 O\n0.569281 0.306539 0.234560 O\n0.306372 0.918747 0.752527 O\n0.806372 0.081253 0.747473 O\n0.693628 0.081253 0.247473 O\n0.193628 0.918747 0.252527 O\n0.280759 0.156287 0.560544 O\n0.780759 0.843713 0.939456 O\n0.719241 0.843713 0.439456 O\n0.219241 0.156287 0.060544 O\n0.013852 0.423375 0.305396 O\n0.513852 0.576625 0.194604 O\n0.986148 0.576625 0.694604 O\n0.486148 0.423375 0.805396 O\n0.087979 0.081605 0.770517 O\n0.587979 0.918395 0.729483 O\n0.912021 0.918395 0.229483 O\n0.412021 0.081605 0.270517 O\n0.330528 0.398081 0.341667 O\n0.830528 0.601919 0.158333 O\n0.669472 0.601919 0.658333 O\n0.169472 0.398081 0.841667 O\n0.367738 0.160307 0.815007 O\n0.867738 0.839693 0.684993 O\n0.632262 0.839693 0.184993 O\n0.132262 0.160307 0.315007 O\n0.155294 0.417906 0.568473 O\n0.655294 0.582094 0.931527 O\n0.844706 0.582094 0.431527 O\n0.344706 0.417906 0.068473 O\n0.963807 0.194785 0.536828 O\n0.463807 0.805215 0.963172 O\n0.036193 0.805215 0.463172 O\n0.536193 0.194785 0.036828 O\n",
"nsites": 60,
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"elements": [
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],
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"formula_full": "Rb4 Al4 B4 P8 H4 O36",
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"structure_string": "Na2 Mn6 Cu2 H48 S8 O48\n1.0\n9.171681 -6.160170 0.000000\n9.171681 6.160170 0.000000\n5.034197 0.000000 9.834851\nNa Mn Cu H S O\n2 6 2 48 8 48\ndirect\n0.503548 0.503548 0.503548 Na\n0.003548 0.003548 0.003548 Na\n0.971750 0.492539 0.068159 Mn\n0.492539 0.068159 0.971750 Mn\n0.068159 0.971750 0.492539 Mn\n0.568159 0.992539 0.471750 Mn\n0.992539 0.471750 0.568159 Mn\n0.471750 0.568159 0.992539 Mn\n0.272052 0.272052 0.272052 Cu\n0.772052 0.772052 0.772052 Cu\n0.612755 0.295310 0.337811 H\n0.295310 0.337811 0.612755 H\n0.337811 0.612755 0.295310 H\n0.837811 0.795310 0.112755 H\n0.795310 0.112755 0.837811 H\n0.112755 0.837811 0.795310 H\n0.669640 0.239308 0.461562 H\n0.239308 0.461562 0.669640 H\n0.461562 0.669640 0.239308 H\n0.961562 0.739308 0.169640 H\n0.739308 0.169640 0.961562 H\n0.169640 0.961562 0.739308 H\n0.711403 0.634473 0.445583 H\n0.634473 0.445583 0.711403 H\n0.445583 0.711403 0.634473 H\n0.945583 0.134473 0.211403 H\n0.134473 0.211403 0.945583 H\n0.211403 0.945583 0.134473 H\n0.725081 0.608941 0.309376 H\n0.608941 0.309376 0.725081 H\n0.309376 0.725081 0.608941 H\n0.809376 0.108941 0.225081 H\n0.108941 0.225081 0.809376 H\n0.225081 0.809376 0.108941 H\n0.898249 0.392613 0.362182 H\n0.392613 0.362182 0.898249 H\n0.362182 0.898249 0.392613 H\n0.862182 0.892613 0.398249 H\n0.892613 0.398249 0.862182 H\n0.398249 0.862182 0.892613 H\n0.789608 0.382682 0.309288 H\n0.382682 0.309288 0.789608 H\n0.309288 0.789608 0.382682 H\n0.809288 0.882682 0.289608 H\n0.882682 0.289608 0.809288 H\n0.289608 0.809288 0.882682 H\n0.744810 0.466441 0.050991 H\n0.466441 0.050991 0.744810 H\n0.050991 0.744810 0.466441 H\n0.550991 0.966441 0.244810 H\n0.966441 0.244810 0.550991 H\n0.244810 0.550991 0.966441 H\n0.843357 0.311399 0.083257 H\n0.311399 0.083257 0.843357 H\n0.083257 0.843357 0.311399 H\n0.583257 0.811399 0.343357 H\n0.811399 0.343357 0.583257 H\n0.343357 0.583257 0.811399 H\n0.182281 0.182281 0.182281 S\n0.682281 0.682281 0.682281 S\n0.676263 0.734577 0.002208 S\n0.734577 0.002208 0.676263 S\n0.002208 0.676263 0.734577 S\n0.502208 0.234577 0.176263 S\n0.234577 0.176263 0.502208 S\n0.176263 0.502208 0.234577 S\n0.648657 0.323619 0.389821 O\n0.323619 0.389821 0.648657 O\n0.389821 0.648657 0.323619 O\n0.889821 0.823619 0.148657 O\n0.823619 0.148657 0.889821 O\n0.148657 0.889821 0.823619 O\n0.659087 0.650000 0.382398 O\n0.650000 0.382398 0.659087 O\n0.382398 0.659087 0.650000 O\n0.882398 0.150000 0.159087 O\n0.150000 0.159087 0.882398 O\n0.159087 0.882398 0.150000 O\n0.860871 0.430259 0.282014 O\n0.430259 0.282014 0.860871 O\n0.282014 0.860871 0.430259 O\n0.782014 0.930259 0.360871 O\n0.930259 0.360871 0.782014 O\n0.360871 0.782014 0.930259 O\n0.790097 0.680641 0.071615 O\n0.680641 0.071615 0.790098 O\n0.071615 0.790098 0.680641 O\n0.571615 0.180641 0.290097 O\n0.180641 0.290097 0.571615 O\n0.290097 0.571615 0.180641 O\n0.101814 0.564038 0.121531 O\n0.564038 0.121531 0.101814 O\n0.121531 0.101814 0.564038 O\n0.621531 0.064038 0.601814 O\n0.064038 0.601814 0.621531 O\n0.601814 0.621531 0.064038 O\n0.839069 0.409321 0.026797 O\n0.409321 0.026797 0.839069 O\n0.026797 0.839069 0.409321 O\n0.526797 0.909321 0.339069 O\n0.909321 0.339069 0.526797 O\n0.339069 0.526797 0.909321 O\n0.853548 0.055140 0.576159 O\n0.055140 0.576159 0.853548 O\n0.576159 0.853548 0.055140 O\n0.076159 0.555140 0.353548 O\n0.555140 0.353548 0.076159 O\n0.353548 0.076159 0.555140 O\n0.118524 0.287921 0.069688 O\n0.287921 0.069688 0.118524 O\n0.069688 0.118524 0.287921 O\n0.569688 0.787921 0.618524 O\n0.787921 0.618524 0.569688 O\n0.618524 0.569688 0.787921 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.3542250054874154,
"density_atomic": 0.10258064665716023,
"volume": 1111.3207385112803,
"volume_molar": 5.870640277914108,
"formula_full": "Na2 Mn6 Cu2 H48 S8 O48",
"formula_reduced": "NaMn3CuH24(SO6)4",
"formula_anonymous": "ABC3D4E24F24",
"energy": -666.49990102,
"energy_per_atom": -5.8464903598245614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.51590102,
"band_gap": 4.2021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.006684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.354000Z",
"spacegroup": 161
},
{
"id": "mp-743619",
"created_at": "2022-09-04T14:41:09.807229Z",
"structure_string": "Co2 H12 C4 S4 N4 O6\n1.0\n3.039346 6.320792 0.000000\n-3.039346 6.320792 0.000000\n0.000000 0.249197 10.643805\nCo H C S N O\n2 12 4 4 4 6\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.254555 0.004980 0.493480 H\n0.995020 0.745445 0.006520 H\n0.745445 0.995020 0.506520 H\n0.004980 0.254555 0.993480 H\n0.061676 0.104826 0.606230 H\n0.895174 0.938324 0.893770 H\n0.938324 0.895174 0.393770 H\n0.104826 0.061676 0.106230 H\n0.215301 0.884139 0.791681 H\n0.115861 0.784699 0.708319 H\n0.784699 0.115861 0.208319 H\n0.884139 0.215301 0.291681 H\n0.747682 0.592124 0.766413 C\n0.407876 0.252318 0.733587 C\n0.252318 0.407876 0.233587 C\n0.592124 0.747682 0.266413 C\n0.630160 0.598270 0.901562 S\n0.401730 0.369840 0.598438 S\n0.369840 0.401730 0.098438 S\n0.598270 0.630160 0.401562 S\n0.830308 0.588316 0.667778 N\n0.411684 0.169692 0.832222 N\n0.169692 0.411684 0.332222 N\n0.588316 0.830308 0.167778 N\n0.097682 0.151008 0.525846 O\n0.848992 0.902318 0.974154 O\n0.902318 0.848992 0.474154 O\n0.151008 0.097682 0.025846 O\n0.066096 0.933904 0.750000 O\n0.933904 0.066096 0.250000 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.8608386722520647,
"density_atomic": 0.07824767300294909,
"volume": 408.9578484818832,
"volume_molar": 7.696255401452042,
"formula_full": "Co2 H12 C4 S4 N4 O6",
"formula_reduced": "CoH6C2S2N2O3",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -193.37327339,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.51927339,
"band_gap": 1.8544,
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"is_magnetic": true,
"total_magnetization": 1.9993509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.729000Z",
"spacegroup": 15
}
]
}