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{
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{
"id": "mp-1016253",
"created_at": "2022-09-04T14:42:42.578761Z",
"structure_string": "Mg7 Cd1\n1.0\n3.172813 -5.495473 0.000000\n3.172813 5.495473 0.000000\n0.000000 0.000000 5.157279\nMg Cd\n7 1\ndirect\n0.999256 0.499628 0.500000 Mg\n0.500372 0.499628 0.500000 Mg\n0.500372 0.000744 0.500000 Mg\n0.166510 0.333021 0.000000 Mg\n0.166510 0.833490 0.000000 Mg\n0.666979 0.833490 0.000000 Mg\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.500000 Cd\n",
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{
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"structure_string": "Sr6 Sb6 N10\n1.0\n6.090670 0.001751 0.257093\n-0.706849 7.390017 0.302060\n-1.678065 -2.651205 10.379777\nSr Sb N\n6 6 10\ndirect\n0.725239 0.372054 0.528723 Sr\n0.274761 0.627946 0.471277 Sr\n0.710823 0.866832 0.923826 Sr\n0.289177 0.133168 0.076174 Sr\n0.741543 0.804549 0.267805 Sr\n0.258457 0.195451 0.732195 Sr\n0.798456 0.372122 0.931639 Sb\n0.201544 0.627878 0.068361 Sb\n0.718232 0.920454 0.611511 Sb\n0.281768 0.079546 0.388489 Sb\n0.174863 0.730712 0.764939 Sb\n0.825137 0.269288 0.235061 Sb\n0.965909 0.932084 0.762667 N\n0.034091 0.067916 0.237333 N\n0.704244 0.685038 0.477658 N\n0.295756 0.314962 0.522342 N\n0.855836 0.631087 0.051684 N\n0.144164 0.368913 0.948316 N\n0.431662 0.878108 0.699751 N\n0.568338 0.121892 0.300249 N\n0.298539 0.804862 0.954907 N\n0.701461 0.195138 0.045093 N\n",
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"formula_full": "Sr6 Sb6 N10",
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"spacegroup": 2
},
{
"id": "mp-757922",
"created_at": "2022-09-04T14:42:42.428779Z",
"structure_string": "Li4 Co3 Cu2 Sb3 O16\n1.0\n6.002529 0.000000 0.000000\n-2.949791 5.177563 0.000000\n-0.234342 -0.192564 9.803118\nLi Co Cu Sb O\n4 3 2 3 16\ndirect\n0.356083 0.677683 0.881825 Li\n0.930385 0.969229 0.986725 Li\n0.981256 0.985685 0.505172 Li\n0.648303 0.326201 0.398257 Li\n0.643873 0.825848 0.216038 Co\n0.859641 0.672698 0.713925 Co\n0.859027 0.179875 0.713736 Co\n0.351557 0.672080 0.508976 Cu\n0.701661 0.351917 0.983828 Cu\n0.150092 0.824396 0.214688 Sb\n0.150084 0.331401 0.216335 Sb\n0.365115 0.179868 0.716230 Sb\n0.168372 0.843585 0.604164 O\n0.999111 0.504460 0.328927 O\n0.297916 0.649504 0.097736 O\n0.989678 0.998330 0.322170 O\n0.020056 0.007381 0.809860 O\n0.167109 0.315644 0.604444 O\n0.462790 0.962615 0.332532 O\n0.461290 0.506384 0.336909 O\n0.281008 0.143255 0.099891 O\n0.701794 0.849277 0.618662 O\n0.561409 0.505695 0.833542 O\n0.559347 0.051580 0.833624 O\n0.695684 0.344580 0.609835 O\n0.818256 0.671239 0.104017 O\n0.998578 0.494687 0.811238 O\n0.820526 0.155204 0.104552 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Co-Cu-Li-O-Sb",
"density": 5.193789905333664,
"density_atomic": 0.09190394248307425,
"volume": 304.66592883277775,
"volume_molar": 6.552646815025464,
"formula_full": "Li4 Co3 Cu2 Sb3 O16",
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},
{
"id": "mp-1225926",
"created_at": "2022-09-04T14:42:42.449475Z",
"structure_string": "Cs2 Ga2 Cu2 F12\n1.0\n-3.642361 3.712395 5.277909\n3.642361 -3.712395 5.277909\n3.642361 3.712395 -5.277909\nCs Ga Cu F\n2 2 2 12\ndirect\n0.372479 0.622479 0.750000 Cs\n0.627521 0.377521 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.312958 0.062958 0.250000 F\n0.931326 0.681326 0.250000 F\n0.331301 0.692517 0.263280 F\n0.929237 0.068022 0.236720 F\n0.331301 0.068022 0.638785 F\n0.929237 0.692517 0.861215 F\n0.687042 0.937042 0.750000 F\n0.068674 0.318674 0.750000 F\n0.668699 0.307483 0.736720 F\n0.070763 0.931978 0.763280 F\n0.668699 0.931978 0.361215 F\n0.070763 0.307483 0.138785 F\n",
"nsites": 18,
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"elements": [
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"density": 4.422746232586957,
"density_atomic": 0.06305411718206061,
"volume": 285.46906696080333,
"volume_molar": 9.55074946591013,
"formula_full": "Cs2 Ga2 Cu2 F12",
"formula_reduced": "CsGaCuF6",
"formula_anonymous": "ABCD6",
"energy": -86.52898248999999,
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"updated_at": "2021-11-28T01:35:49.837000Z",
"spacegroup": 74
},
{
"id": "mp-754644",
"created_at": "2022-09-04T14:42:42.461557Z",
"structure_string": "Cr1 Ni3 P4 O16\n1.0\n5.761942 0.000000 0.000000\n0.000000 4.777215 0.000000\n0.000000 0.016501 9.924829\nCr Ni P O\n1 3 4 16\ndirect\n0.500000 0.968995 0.728569 Cr\n0.000000 0.039227 0.273006 Ni\n0.000000 0.457604 0.772375 Ni\n0.500000 0.541338 0.228909 Ni\n0.500000 0.092324 0.404612 P\n0.500000 0.400895 0.907023 P\n0.000000 0.591448 0.096165 P\n0.000000 0.917848 0.591212 P\n0.500000 0.166407 0.556193 O\n0.291860 0.240376 0.332259 O\n0.708140 0.240376 0.332259 O\n0.000000 0.234083 0.605043 O\n0.000000 0.272138 0.108846 O\n0.296182 0.246389 0.829664 O\n0.703818 0.246389 0.829664 O\n0.500000 0.332917 0.056125 O\n0.000000 0.662430 0.945963 O\n0.792885 0.740504 0.170049 O\n0.207115 0.740504 0.170049 O\n0.500000 0.717492 0.884080 O\n0.500000 0.773756 0.393922 O\n0.789498 0.776408 0.669660 O\n0.210502 0.776408 0.669660 O\n0.000000 0.823740 0.444693 O\n",
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"formula_full": "Cr1 Ni3 P4 O16",
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},
{
"id": "mp-559219",
"created_at": "2022-09-04T14:42:42.876463Z",
"structure_string": "Zr8 P32 O96\n1.0\n14.656855 6.846002 0.000000\n-14.656855 6.846002 0.000000\n0.000000 0.005291 8.817195\nZr P O\n8 32 96\ndirect\n0.914891 0.551172 0.750616 Zr\n0.448828 0.085109 0.749384 Zr\n0.932225 0.067775 0.750000 Zr\n0.430768 0.569232 0.750000 Zr\n0.067775 0.932225 0.250000 Zr\n0.551172 0.914891 0.250616 Zr\n0.569232 0.430768 0.250000 Zr\n0.085109 0.448828 0.249384 Zr\n0.868140 0.346665 0.504186 P\n0.183257 0.982053 0.634119 P\n0.151518 0.127625 0.525104 P\n0.367267 0.853057 0.527067 P\n0.325482 0.020783 0.128244 P\n0.349624 0.363411 0.489204 P\n0.853057 0.367267 0.027067 P\n0.674518 0.979217 0.871756 P\n0.176428 0.485432 0.863792 P\n0.979217 0.674518 0.371756 P\n0.020783 0.325482 0.628244 P\n0.653335 0.131860 0.995814 P\n0.982053 0.183257 0.134119 P\n0.017947 0.816743 0.865881 P\n0.131860 0.653335 0.495814 P\n0.872375 0.848482 0.974896 P\n0.816743 0.017947 0.365881 P\n0.650376 0.636589 0.510796 P\n0.146943 0.632733 0.972933 P\n0.332275 0.517646 0.368601 P\n0.514568 0.823572 0.636208 P\n0.636589 0.650376 0.010796 P\n0.346665 0.868140 0.004186 P\n0.127625 0.151518 0.025104 P\n0.632733 0.146943 0.472933 P\n0.363411 0.349624 0.989204 P\n0.517646 0.332275 0.868601 P\n0.667725 0.482354 0.631399 P\n0.848482 0.872375 0.474896 P\n0.823572 0.514568 0.136208 P\n0.482354 0.667725 0.131399 P\n0.485432 0.176428 0.363792 P\n0.085690 0.914310 0.750000 O\n0.848059 0.906099 0.631566 O\n0.585121 0.656505 0.593223 O\n0.299684 0.401086 0.378695 O\n0.586638 0.929153 0.737167 O\n0.082485 0.375698 0.484364 O\n0.240415 0.766438 0.552998 O\n0.399498 0.850106 0.367917 O\n0.796156 0.906465 0.359147 O\n0.504598 0.242201 0.792473 O\n0.414879 0.343495 0.406777 O\n0.148075 0.933623 0.479087 O\n0.280124 0.005147 0.707849 O\n0.951883 0.905373 0.412738 O\n0.958513 0.402577 0.080670 O\n0.905373 0.951883 0.912738 O\n0.933623 0.148075 0.979087 O\n0.066377 0.851925 0.020913 O\n0.298583 0.906258 0.118373 O\n0.906099 0.848059 0.131566 O\n0.906258 0.298583 0.618373 O\n0.253935 0.239615 0.048603 O\n0.397871 0.944115 0.870425 O\n0.402577 0.958513 0.580670 O\n0.944115 0.397871 0.370425 O\n0.597423 0.041487 0.419330 O\n0.598078 0.560327 0.375579 O\n0.093742 0.701417 0.381627 O\n0.701417 0.093742 0.881627 O\n0.624302 0.917515 0.015636 O\n0.242201 0.504598 0.292473 O\n0.093901 0.151941 0.868434 O\n0.048117 0.094627 0.587262 O\n0.070847 0.413362 0.762833 O\n0.151941 0.093901 0.368434 O\n0.600502 0.149894 0.632083 O\n0.402759 0.802887 0.640981 O\n0.602129 0.055885 0.129575 O\n0.560327 0.598078 0.875579 O\n0.847817 0.413738 0.582680 O\n0.197113 0.597241 0.859019 O\n0.557104 0.848889 0.476908 O\n0.769884 0.996477 0.809975 O\n0.343495 0.414879 0.906777 O\n0.850106 0.399498 0.867917 O\n0.719876 0.994853 0.292151 O\n0.495402 0.757799 0.207527 O\n0.093535 0.203844 0.140853 O\n0.760385 0.746065 0.451397 O\n0.239615 0.253935 0.548603 O\n0.203844 0.093535 0.640853 O\n0.373868 0.575145 0.517204 O\n0.504152 0.267388 0.275589 O\n0.571226 0.428774 0.750000 O\n0.994853 0.719876 0.792151 O\n0.005147 0.280124 0.207849 O\n0.230116 0.003523 0.190025 O\n0.929153 0.586638 0.237167 O\n0.003523 0.230116 0.690025 O\n0.375698 0.082485 0.984364 O\n0.041487 0.597423 0.919330 O\n0.802887 0.402759 0.140981 O\n0.233562 0.759585 0.947002 O\n0.442896 0.151111 0.523092 O\n0.575145 0.373868 0.017204 O\n0.152183 0.586262 0.417320 O\n0.598914 0.700316 0.121305 O\n0.759585 0.233562 0.447002 O\n0.996477 0.769884 0.309975 O\n0.428774 0.571226 0.250000 O\n0.055885 0.602129 0.629575 O\n0.851925 0.066377 0.520913 O\n0.766438 0.240415 0.052998 O\n0.732612 0.495848 0.224411 O\n0.656505 0.585121 0.093223 O\n0.626132 0.424855 0.482796 O\n0.424855 0.626132 0.982796 O\n0.495848 0.732612 0.724411 O\n0.413738 0.847817 0.082680 O\n0.151111 0.442896 0.023092 O\n0.746065 0.760385 0.951397 O\n0.586262 0.152183 0.917320 O\n0.413362 0.070847 0.262833 O\n0.700316 0.598914 0.621305 O\n0.267388 0.504152 0.775589 O\n0.149894 0.600502 0.132083 O\n0.401922 0.439673 0.624421 O\n0.597241 0.197113 0.359019 O\n0.094627 0.048117 0.087262 O\n0.906465 0.796156 0.859147 O\n0.757799 0.495402 0.707527 O\n0.401086 0.299684 0.878695 O\n0.914310 0.085690 0.250000 O\n0.439673 0.401922 0.124421 O\n0.848889 0.557104 0.976908 O\n0.917515 0.624302 0.515636 O\n",
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{
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"structure_string": "Mg14 Fe1 Ni1\n1.0\n6.145854 0.000000 -0.000000\n-3.072927 5.322466 -0.000000\n-0.000000 -0.000000 9.693370\nMg Fe Ni\n14 1 1\ndirect\n0.167771 0.833885 0.125000 Mg\n0.166536 0.833268 0.625000 Mg\n0.666115 0.332229 0.125000 Mg\n0.666732 0.333464 0.625000 Mg\n0.666115 0.833885 0.125000 Mg\n0.666732 0.833268 0.625000 Mg\n0.323836 0.176164 0.374087 Mg\n0.323836 0.176164 0.875913 Mg\n0.323836 0.647673 0.374087 Mg\n0.323836 0.647673 0.875913 Mg\n0.852327 0.176164 0.374087 Mg\n0.852327 0.176164 0.875913 Mg\n0.833333 0.666667 0.374141 Mg\n0.833333 0.666667 0.875859 Mg\n0.166667 0.333333 0.125000 Fe\n0.166667 0.333333 0.625000 Ni\n",
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{
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