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{
"id": "mp-1185878",
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"structure_string": "Mg2 Hg4\n1.0\n1.756447 5.898415 0.000000\n-1.756447 5.898415 0.000000\n0.000000 2.334882 6.711736\nMg Hg\n2 4\ndirect\n0.029082 0.029082 0.719597 Mg\n0.970918 0.970918 0.280403 Mg\n0.642961 0.642961 0.952528 Hg\n0.357039 0.357039 0.047472 Hg\n0.666571 0.666571 0.381271 Hg\n0.333429 0.333429 0.618729 Hg\n",
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{
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"formula_full": "Sr1 Co1 Ge4 O12",
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},
{
"id": "mp-971832",
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"structure_string": "Zn1 In3\n1.0\n-2.261113 2.261113 4.834206\n2.261113 -2.261113 4.834206\n2.261113 2.261113 -4.834206\nZn In\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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"elements": [
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"spacegroup": 139
},
{
"id": "mp-1175057",
"created_at": "2022-09-04T14:41:23.656420Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.009519 0.000000 0.000000\n0.132287 5.016541 0.000000\n1.250096 1.939455 14.469181\nLi Mn Co O\n7 2 3 12\ndirect\n0.095782 0.423355 0.823271 Li\n0.752699 0.755905 0.506125 Li\n0.412851 0.081643 0.170216 Li\n0.587389 0.912652 0.822956 Li\n0.238921 0.246019 0.506552 Li\n0.912279 0.580309 0.170242 Li\n0.166470 0.833152 0.665575 Li\n0.002269 0.999987 0.998779 Mn\n0.502145 0.500040 0.998474 Mn\n0.666744 0.333263 0.665543 Co\n0.330988 0.666037 0.335767 Co\n0.830738 0.166071 0.336117 Co\n0.577033 0.209343 0.922351 O\n0.190404 0.517305 0.594155 O\n0.862831 0.881768 0.257925 O\n0.078852 0.713860 0.919567 O\n0.706971 0.075967 0.591227 O\n0.362964 0.380459 0.257673 O\n0.626651 0.591771 0.740429 O\n0.300581 0.951619 0.413395 O\n0.924022 0.287971 0.077782 O\n0.142978 0.148889 0.737714 O\n0.802479 0.455355 0.410881 O\n0.424958 0.787261 0.077283 O\n",
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{
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"created_at": "2022-09-04T14:41:23.770726Z",
"structure_string": "V18 O34\n1.0\n5.530737 -0.013410 0.255265\n2.200214 6.723265 0.794318\n-0.737420 0.144966 14.751596\nV O\n18 34\ndirect\n0.327825 0.914132 0.732531 V\n0.669748 0.081790 0.272814 V\n0.742922 0.119209 0.840736 V\n0.249878 0.896155 0.158636 V\n0.328373 0.416830 0.728764 V\n0.673110 0.585139 0.275626 V\n0.915007 0.201504 0.614018 V\n0.088328 0.795875 0.384648 V\n0.241987 0.405412 0.160717 V\n0.744820 0.616583 0.836394 V\n0.797458 0.694917 0.039231 V\n0.187768 0.318047 0.957013 V\n0.921393 0.701110 0.609004 V\n0.090154 0.291202 0.386848 V\n0.803554 0.193928 0.044016 V\n0.189375 0.813271 0.958526 V\n0.496766 0.996358 0.499718 V\n0.506894 0.496012 0.500775 V\n0.147236 0.195156 0.094668 O\n0.842827 0.814326 0.906525 O\n0.957677 0.069496 0.749252 O\n0.023237 0.929046 0.259041 O\n0.198957 0.004932 0.417026 O\n0.801824 0.976358 0.583642 O\n0.195774 0.539907 0.020947 O\n0.792466 0.461111 0.978086 O\n0.730575 0.954565 0.394085 O\n0.254785 0.049937 0.604588 O\n0.566274 0.356360 0.625691 O\n0.451565 0.627611 0.370086 O\n0.796421 0.298258 0.305571 O\n0.221813 0.685116 0.693327 O\n0.627752 0.400445 0.805622 O\n0.375355 0.592328 0.192362 O\n0.148828 0.664420 0.507927 O\n0.861757 0.323305 0.489965 O\n0.471719 0.814578 0.045817 O\n0.542798 0.186960 0.955163 O\n0.037030 0.116178 0.931136 O\n0.960675 0.896395 0.070469 O\n0.437840 0.134852 0.772314 O\n0.559521 0.878379 0.230370 O\n0.396816 0.768939 0.858356 O\n0.615058 0.226171 0.139842 O\n0.029545 0.425736 0.651584 O\n0.970559 0.579193 0.346810 O\n0.370156 0.296759 0.459111 O\n0.622968 0.699936 0.536171 O\n0.308235 0.252259 0.276571 O\n0.707640 0.738735 0.724708 O\n0.111901 0.453832 0.841015 O\n0.887058 0.550943 0.162140 O\n",
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{
"id": "mp-989569",
"created_at": "2022-09-04T14:41:24.371312Z",
"structure_string": "Rb2 Na1 Pb1 F6\n1.0\n0.000000 4.563594 4.563594\n4.563594 0.000000 4.563594\n4.563594 4.563594 0.000000\nRb Na Pb F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pb\n0.247679 0.752321 0.752321 F\n0.247679 0.752321 0.247679 F\n0.752321 0.247679 0.752321 F\n0.752321 0.752321 0.247679 F\n0.247679 0.247679 0.752321 F\n0.752321 0.247679 0.247679 F\n",
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"density": 4.4999010265644275,
"density_atomic": 0.05260766220613811,
"volume": 190.0863786878792,
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"formula_full": "Rb2 Na1 Pb1 F6",
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{
"id": "mp-775773",
"created_at": "2022-09-04T14:41:24.372056Z",
"structure_string": "Mn1 V3 Cr2 P6 O24\n1.0\n7.367045 -4.329193 0.000000\n7.367045 4.329193 0.000000\n4.823024 0.000000 7.053631\nMn V Cr P O\n1 3 2 6 24\ndirect\n0.852086 0.852086 0.852086 Mn\n0.354453 0.354453 0.354453 V\n0.144089 0.144089 0.144089 V\n0.644176 0.644176 0.644176 V\n0.999224 0.999224 0.999224 Cr\n0.498595 0.498595 0.498595 Cr\n0.447557 0.750542 0.047072 P\n0.750542 0.047072 0.447557 P\n0.047072 0.447557 0.750542 P\n0.956626 0.546044 0.253512 P\n0.253511 0.956626 0.546044 P\n0.546044 0.253511 0.956626 P\n0.687432 0.883831 0.494770 O\n0.883831 0.494770 0.687432 O\n0.494770 0.687432 0.883831 O\n0.244706 0.906219 0.061726 O\n0.592731 0.817191 0.023437 O\n0.425320 0.586936 0.245377 O\n0.906219 0.061726 0.244706 O\n0.586936 0.245377 0.425320 O\n0.994530 0.391722 0.185993 O\n0.245377 0.425320 0.586936 O\n0.951294 0.744609 0.100294 O\n0.185993 0.994530 0.391722 O\n0.817191 0.023437 0.592731 O\n0.061726 0.244706 0.906219 O\n0.757438 0.561389 0.414505 O\n0.023437 0.592731 0.817191 O\n0.414505 0.757438 0.561389 O\n0.100294 0.951294 0.744609 O\n0.561389 0.414505 0.757438 O\n0.391722 0.185993 0.994530 O\n0.744609 0.100294 0.951294 O\n0.490708 0.332897 0.110943 O\n0.110943 0.490708 0.332897 O\n0.332897 0.110943 0.490708 O\n",
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{
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"formula_full": "Sm4 Cu5 P7",
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{
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"structure_string": "K4 Mg1 V6 O16\n1.0\n5.395371 0.060898 -0.039452\n0.097752 9.111852 0.280388\n-0.063856 0.281902 9.146229\nK Mg V O\n4 1 6 16\ndirect\n0.159985 0.698103 0.147387 K\n0.150946 0.751936 0.587088 K\n0.184410 0.154447 0.293403 K\n0.201909 0.358449 0.818205 K\n0.148212 0.960715 0.844982 Mg\n0.627418 0.869710 0.366422 V\n0.681911 0.389179 0.139569 V\n0.631343 0.109973 0.648439 V\n0.619185 0.656935 0.855769 V\n0.627000 0.027245 0.015377 V\n0.662050 0.489804 0.510950 V\n0.967696 0.492085 0.531568 O\n0.957628 0.996812 0.014337 O\n0.544926 0.529885 0.009071 O\n0.505397 0.987057 0.501639 O\n0.921338 0.702176 0.854051 O\n0.935370 0.044131 0.680781 O\n0.935416 0.882933 0.356725 O\n0.990541 0.394301 0.124304 O\n0.534768 0.571543 0.696606 O\n0.588996 0.420136 0.316260 O\n0.569681 0.220273 0.095096 O\n0.495244 0.921397 0.192801 O\n0.453256 0.091472 0.825086 O\n0.431385 0.809048 0.880736 O\n0.563008 0.297215 0.589824 O\n0.549628 0.687323 0.417810 O\n",
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{
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"structure_string": "Al6 P4 H28 O30 F6\n1.0\n9.371954 0.000000 0.000000\n-1.015432 10.114866 0.000000\n-1.248184 -1.077517 6.946739\nAl P H O F\n6 4 28 30 6\ndirect\n0.151785 0.382813 0.317728 Al\n0.848215 0.617187 0.682272 Al\n0.293445 0.823975 0.554195 Al\n0.706555 0.176025 0.445805 Al\n0.375976 0.293112 0.770863 Al\n0.624024 0.706888 0.229137 Al\n0.128867 0.471190 0.665500 P\n0.871133 0.528810 0.334500 P\n0.398355 0.193912 0.429562 P\n0.601645 0.806088 0.570438 P\n0.935312 0.138938 0.252657 H\n0.064688 0.861062 0.747343 H\n0.041462 0.008411 0.183774 H\n0.958538 0.991589 0.816226 H\n0.091722 0.342693 0.040600 H\n0.908278 0.657307 0.959400 H\n0.247658 0.341889 0.065071 H\n0.752342 0.658111 0.934929 H\n0.031314 0.805731 0.487857 H\n0.968686 0.194269 0.512143 H\n0.108545 0.969223 0.415155 H\n0.891455 0.030777 0.584845 H\n0.522201 0.614513 0.910342 H\n0.477799 0.385487 0.089658 H\n0.457043 0.633792 0.750177 H\n0.542957 0.366208 0.249823 H\n0.596589 0.198067 0.899364 H\n0.403411 0.801933 0.100636 H\n0.594366 0.161810 0.724853 H\n0.405634 0.838190 0.275147 H\n0.054103 0.694493 0.161378 H\n0.945897 0.305507 0.838622 H\n0.140696 0.798791 0.055513 H\n0.859304 0.201209 0.944487 H\n0.280813 0.795212 0.876362 H\n0.719187 0.204788 0.123638 H\n0.312065 0.003919 0.970063 H\n0.687935 0.996081 0.029937 H\n0.101719 0.359925 0.504429 O\n0.898281 0.640075 0.495571 O\n0.006137 0.510637 0.273344 O\n0.993863 0.489363 0.726656 O\n0.295639 0.252347 0.320268 O\n0.704361 0.747653 0.679732 O\n0.030972 0.129707 0.252275 O\n0.969028 0.870293 0.747725 O\n0.172667 0.390177 0.112280 O\n0.827333 0.609823 0.887720 O\n0.204671 0.678381 0.673903 O\n0.795329 0.321619 0.326097 O\n0.360053 0.973732 0.425668 O\n0.639947 0.026268 0.574332 O\n0.462225 0.771224 0.625258 O\n0.537775 0.228776 0.374742 O\n0.117851 0.892469 0.490502 O\n0.882149 0.107531 0.509498 O\n0.204383 0.357466 0.760225 O\n0.795617 0.642534 0.239775 O\n0.403248 0.309898 0.583554 O\n0.596752 0.690102 0.416446 O\n0.446720 0.560928 0.832329 O\n0.553280 0.439072 0.167671 O\n0.553502 0.229248 0.808123 O\n0.446498 0.770752 0.191877 O\n0.052724 0.787902 0.094498 O\n0.947276 0.212098 0.905502 O\n0.287962 0.867864 0.976783 O\n0.712038 0.132136 0.023217 O\n0.259911 0.615282 0.396417 F\n0.740089 0.384718 0.603583 F\n0.307346 0.031953 0.708903 F\n0.692654 0.968047 0.291097 F\n0.361524 0.261471 0.961071 F\n0.638476 0.738529 0.038929 F\n",
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],
"chemical_system": "Al-F-H-O-P",
"density": 2.2895685272069106,
"density_atomic": 0.1123726068074248,
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"volume_molar": 5.359082547867082,
"formula_full": "Al6 P4 H28 O30 F6",
"formula_reduced": "Al3P2H14(O5F)3",
"formula_anonymous": "A2B3C3D14E15",
"energy": -383.45392668,
"energy_per_atom": -5.18180982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.07192668,
"band_gap": 0.4891000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0007297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.014000Z",
"spacegroup": 2
},
{
"id": "mp-1245991",
"created_at": "2022-09-04T14:41:23.584837Z",
"structure_string": "Mn4 Te4 N8\n1.0\n5.442690 0.000000 0.000000\n0.000000 8.174913 0.000000\n0.000000 0.000000 5.935567\nMn Te N\n4 4 8\ndirect\n0.472158 0.894228 0.992486 Mn\n0.527842 0.105772 0.492486 Mn\n0.027842 0.394228 0.492486 Mn\n0.972158 0.605772 0.992486 Mn\n0.527457 0.488322 0.992788 Te\n0.472543 0.511678 0.492788 Te\n0.972543 0.988322 0.492788 Te\n0.027457 0.011678 0.992788 Te\n0.499350 0.999510 0.243393 N\n0.500650 0.000490 0.743393 N\n0.000650 0.499510 0.743393 N\n0.999350 0.500490 0.243393 N\n0.685945 0.299694 0.493333 N\n0.314055 0.700306 0.993333 N\n0.814055 0.799694 0.993333 N\n0.185945 0.200306 0.493333 N\n",
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"elements": [
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],
"chemical_system": "Mn-N-Te",
"density": 5.295516982794473,
"density_atomic": 0.0605844309040566,
"volume": 264.09425261975474,
"volume_molar": 9.940079769894762,
"formula_full": "Mn4 Te4 N8",
"formula_reduced": "MnTeN2",
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"updated_at": "2021-11-28T01:35:17.733000Z",
"spacegroup": 62
},
{
"id": "mp-1095879",
"created_at": "2022-09-04T14:41:23.645996Z",
"structure_string": "Sc1 Fe1 Rh2\n1.0\n-4.486888 5.639286 8.066594\n4.486888 -5.639286 8.066594\n4.486888 5.639286 -8.066594\nSc Fe Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Fe\n0.000000 0.242438 0.242438 Rh\n0.000000 0.757562 0.757562 Rh\n",
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],
"chemical_system": "Fe-Rh-Sc",
"density": 0.623617912062887,
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"volume": 816.4311003779801,
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]
}