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{
"id": "mp-1246381",
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"structure_string": "Ca28 Mn4 N24\n1.0\n11.015636 0.000000 0.000000\n0.000000 6.269452 0.000000\n0.000000 0.000000 12.970682\nCa Mn N\n28 4 24\ndirect\n0.036618 0.731777 0.977602 Ca\n0.463382 0.768223 0.477602 Ca\n0.536618 0.768223 0.022398 Ca\n0.963382 0.731777 0.522398 Ca\n0.963382 0.268223 0.022398 Ca\n0.536618 0.231777 0.522398 Ca\n0.463382 0.231777 0.977602 Ca\n0.036618 0.268223 0.477602 Ca\n0.225526 0.858744 0.624503 Ca\n0.274474 0.641256 0.124503 Ca\n0.725526 0.641256 0.375497 Ca\n0.774474 0.858744 0.875497 Ca\n0.774474 0.141256 0.375497 Ca\n0.725526 0.358744 0.875497 Ca\n0.274474 0.358744 0.624503 Ca\n0.225526 0.141256 0.124503 Ca\n0.293272 0.609856 0.877955 Ca\n0.206728 0.890144 0.377955 Ca\n0.793272 0.890144 0.122045 Ca\n0.706728 0.609856 0.622045 Ca\n0.706728 0.390144 0.122045 Ca\n0.793272 0.109856 0.622045 Ca\n0.206728 0.109856 0.877955 Ca\n0.293272 0.390144 0.377955 Ca\n0.000000 0.437050 0.750000 Ca\n0.500000 0.062950 0.250000 Ca\n0.000000 0.562950 0.250000 Ca\n0.500000 0.937050 0.750000 Ca\n0.000000 0.930998 0.750000 Mn\n0.500000 0.569002 0.250000 Mn\n0.000000 0.069002 0.250000 Mn\n0.500000 0.430998 0.750000 Mn\n0.126049 0.762310 0.790394 N\n0.373951 0.737690 0.290394 N\n0.626049 0.737690 0.209606 N\n0.873951 0.762310 0.709606 N\n0.873951 0.237690 0.209606 N\n0.626049 0.262310 0.709606 N\n0.373951 0.262310 0.790394 N\n0.126049 0.237690 0.290394 N\n0.166184 0.590542 0.502513 N\n0.333816 0.909458 0.002513 N\n0.666184 0.909458 0.497487 N\n0.833816 0.590542 0.997487 N\n0.833816 0.409458 0.497487 N\n0.666184 0.090542 0.997487 N\n0.333816 0.090542 0.502513 N\n0.166184 0.409458 0.002513 N\n0.454430 0.597796 0.643087 N\n0.045570 0.902204 0.143087 N\n0.954430 0.902204 0.356913 N\n0.545570 0.597796 0.856913 N\n0.545570 0.402204 0.356913 N\n0.954430 0.097796 0.856913 N\n0.045570 0.097796 0.643087 N\n0.454430 0.402204 0.143087 N\n",
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"formula_full": "Ca28 Mn4 N24",
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"spacegroup": 60
},
{
"id": "mp-1041063",
"created_at": "2022-09-04T14:42:39.739476Z",
"structure_string": "Ca6 Co12 O24\n1.0\n3.092399 -5.356193 0.000000\n3.092399 5.356193 0.000000\n0.000000 0.000000 15.258915\nCa Co O\n6 12 24\ndirect\n0.666667 0.333333 0.042424 Ca\n0.000000 0.000000 0.378528 Ca\n0.333333 0.666667 0.336755 Ca\n0.333333 0.666667 0.722741 Ca\n0.000000 0.000000 0.993921 Ca\n0.000000 0.000000 0.620891 Ca\n0.163807 0.836193 0.165334 Co\n0.672386 0.836193 0.165334 Co\n0.499429 0.500571 0.506711 Co\n0.163807 0.327614 0.165334 Co\n0.001142 0.500571 0.506711 Co\n0.666667 0.333333 0.666142 Co\n0.666667 0.333333 0.282284 Co\n0.831068 0.168932 0.827556 Co\n0.499429 0.998858 0.506711 Co\n0.337863 0.168932 0.827556 Co\n0.831068 0.662137 0.827556 Co\n0.333333 0.666667 0.952051 Co\n0.852135 0.147865 0.099993 O\n0.000000 0.000000 0.236327 O\n0.295730 0.147865 0.099993 O\n0.852135 0.704270 0.099993 O\n0.180055 0.819945 0.446469 O\n0.491552 0.983104 0.235141 O\n0.333333 0.666667 0.578205 O\n0.016896 0.508448 0.235141 O\n0.333333 0.666667 0.085905 O\n0.639889 0.819945 0.446469 O\n0.180055 0.360111 0.446469 O\n0.491552 0.508448 0.235141 O\n0.532353 0.467647 0.748803 O\n0.801992 0.603985 0.582862 O\n0.396015 0.198008 0.582862 O\n0.666667 0.333333 0.896002 O\n0.666667 0.333333 0.422676 O\n0.935295 0.467647 0.748803 O\n0.532353 0.064705 0.748803 O\n0.801992 0.198008 0.582862 O\n0.165393 0.330786 0.893311 O\n0.669214 0.834607 0.893311 O\n0.000000 0.000000 0.765204 O\n0.165393 0.834607 0.893311 O\n",
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"formula_full": "Ca6 Co12 O24",
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"spacegroup": 156
},
{
"id": "mp-1028372",
"created_at": "2022-09-04T14:42:39.991210Z",
"structure_string": "Mg14 Co1 Sb1\n1.0\n6.241865 -0.010038 0.000000\n-3.129626 5.420671 0.000000\n0.000000 0.000000 10.176740\nMg Co Sb\n14 1 1\ndirect\n0.167137 0.333568 0.625000 Mg\n0.168799 0.834399 0.625000 Mg\n0.671490 0.335995 0.125000 Mg\n0.665890 0.330959 0.625000 Mg\n0.671490 0.835495 0.125000 Mg\n0.665890 0.834930 0.625000 Mg\n0.328364 0.174318 0.363270 Mg\n0.328364 0.174318 0.886730 Mg\n0.328364 0.654047 0.363270 Mg\n0.328364 0.654047 0.886730 Mg\n0.845194 0.172598 0.364813 Mg\n0.845194 0.172598 0.885187 Mg\n0.831302 0.665651 0.379694 Mg\n0.831302 0.665651 0.870306 Mg\n0.164559 0.332279 0.125000 Co\n0.158298 0.829149 0.125000 Sb\n",
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"density": 2.514684244763266,
"density_atomic": 0.04651010325334649,
"volume": 344.0112767079005,
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"formula_full": "Mg14 Co1 Sb1",
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"energy": -33.3380389,
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{
"id": "mp-773817",
"created_at": "2022-09-04T14:42:40.034897Z",
"structure_string": "Sn16 N16 O8\n1.0\n8.836539 0.000000 0.000000\n-2.935055 8.335855 0.000000\n-2.940074 -4.158701 7.234008\nSn N O\n16 16 8\ndirect\n0.223311 0.260356 0.975125 Sn\n0.997061 0.490645 0.991721 Sn\n0.754365 0.973347 0.724730 Sn\n0.250242 0.537307 0.787071 Sn\n0.537104 0.778639 0.245931 Sn\n0.029256 0.280070 0.252361 Sn\n0.991777 0.991835 0.488892 Sn\n0.505159 0.501292 0.513594 Sn\n0.510574 0.006570 0.001363 Sn\n0.721723 0.256561 0.471867 Sn\n0.285543 0.751570 0.535605 Sn\n0.473065 0.208866 0.749353 Sn\n0.955806 0.707695 0.738663 Sn\n0.735815 0.461927 0.209747 Sn\n0.250447 0.032481 0.295846 Sn\n0.778552 0.750322 0.032637 Sn\n0.275289 0.539529 0.047278 N\n0.263035 0.499796 0.538083 N\n0.762470 0.036884 0.504696 N\n0.531651 0.770475 0.991239 N\n0.450470 0.227483 0.995096 N\n0.968963 0.464028 0.729787 N\n0.222886 0.951051 0.499060 N\n0.740306 0.744727 0.778347 N\n0.999049 0.036839 0.261193 N\n0.772428 0.234077 0.236888 N\n0.727025 0.506791 0.458522 N\n0.542541 0.997255 0.767153 N\n0.763091 0.724769 0.267706 N\n0.967554 0.225710 0.970324 N\n0.735142 0.462920 0.957625 N\n0.502543 0.265735 0.541405 N\n0.486312 0.718354 0.448554 O\n0.221702 0.268810 0.719876 O\n0.058755 0.776643 0.043706 O\n0.445372 0.991782 0.221406 O\n0.221753 0.782374 0.768458 O\n0.013506 0.962708 0.732344 O\n0.283414 0.272707 0.235455 O\n0.044943 0.549070 0.271296 O\n",
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"volume": 532.8578091483452,
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"formula_full": "Sn16 N16 O8",
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{
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"structure_string": "Cu1 Pb2 Cl2 O2\n1.0\n-2.005061 2.005061 8.155502\n2.005061 -2.005061 8.155502\n2.005061 2.005061 -8.155502\nCu Pb Cl O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.607294 0.607294 0.000000 Pb\n0.392706 0.392706 0.000000 Pb\n0.180552 0.180552 0.000000 Cl\n0.819448 0.819448 0.000000 Cl\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Ho8 P16 O52\n1.0\n9.606986 0.000000 0.000000\n0.000000 8.860074 0.000000\n0.000000 3.949357 13.390635\nHo P O\n8 16 52\ndirect\n0.996250 0.973567 0.721617 Ho\n0.503750 0.973567 0.221617 Ho\n0.001064 0.552727 0.737528 Ho\n0.501064 0.447273 0.762472 Ho\n0.498936 0.552727 0.237528 Ho\n0.998936 0.447273 0.262472 Ho\n0.496250 0.026433 0.778383 Ho\n0.003750 0.026433 0.278383 Ho\n0.760176 0.852500 0.937126 P\n0.268837 0.711365 0.846313 P\n0.705999 0.783289 0.656693 P\n0.739824 0.852500 0.437126 P\n0.750615 0.505071 0.939982 P\n0.231163 0.711365 0.346313 P\n0.794001 0.783289 0.156693 P\n0.250615 0.494929 0.560018 P\n0.749385 0.505071 0.439982 P\n0.205999 0.216711 0.843307 P\n0.768837 0.288635 0.653687 P\n0.249385 0.494929 0.060018 P\n0.260176 0.147500 0.562874 P\n0.294001 0.216711 0.343307 P\n0.731163 0.288635 0.153687 P\n0.239824 0.147500 0.062874 P\n0.633055 0.955882 0.911827 O\n0.877715 0.887749 0.863338 O\n0.335137 0.859972 0.858851 O\n0.629959 0.881110 0.713282 O\n0.866945 0.955882 0.411827 O\n0.678109 0.869664 0.539749 O\n0.707633 0.671038 0.961054 O\n0.134982 0.747282 0.780659 O\n0.866965 0.781180 0.672962 O\n0.622285 0.887749 0.363338 O\n0.207639 0.606870 0.953115 O\n0.164863 0.859972 0.358851 O\n0.870041 0.881110 0.213282 O\n0.370388 0.611088 0.808151 O\n0.879727 0.529674 0.876907 O\n0.650173 0.617397 0.676479 O\n0.821891 0.869664 0.039749 O\n0.792367 0.671038 0.461054 O\n0.365018 0.747282 0.280659 O\n0.633035 0.781180 0.172962 O\n0.124753 0.560031 0.599104 O\n0.292361 0.606870 0.453115 O\n0.624753 0.439969 0.900896 O\n0.150173 0.382603 0.823521 O\n0.379727 0.470326 0.623093 O\n0.129612 0.611088 0.308151 O\n0.870388 0.388912 0.691849 O\n0.620273 0.529674 0.376907 O\n0.849827 0.617397 0.176479 O\n0.375247 0.560031 0.099104 O\n0.707639 0.393130 0.546885 O\n0.875247 0.439969 0.400896 O\n0.366965 0.218820 0.827038 O\n0.634982 0.252718 0.719341 O\n0.207633 0.328962 0.538946 O\n0.178109 0.130336 0.960251 O\n0.349827 0.382603 0.323521 O\n0.120273 0.470326 0.123093 O\n0.629612 0.388912 0.191849 O\n0.129959 0.118890 0.786718 O\n0.835137 0.140028 0.641149 O\n0.792361 0.393130 0.046885 O\n0.377715 0.112251 0.636662 O\n0.133035 0.218820 0.327038 O\n0.865018 0.252718 0.219341 O\n0.292367 0.328962 0.038946 O\n0.321891 0.130336 0.460251 O\n0.133055 0.044118 0.588173 O\n0.370041 0.118890 0.286718 O\n0.664863 0.140028 0.141149 O\n0.122285 0.112251 0.136662 O\n0.366945 0.044118 0.088173 O\n",
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{
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{
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"structure_string": "U1 Hg2\n1.0\n2.591948 -4.489385 0.000000\n2.591948 4.489385 0.000000\n0.000000 0.000000 3.032676\nU Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
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{
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"structure_string": "Te2 N2 O8\n1.0\n5.214753 -1.018138 -1.936738\n-0.074433 4.790675 3.846503\n0.622219 -4.841824 4.822964\nTe N O\n2 2 8\ndirect\n0.748233 0.504562 0.904160 Te\n0.251767 0.495438 0.095840 Te\n0.890952 0.075029 0.340526 N\n0.109048 0.924971 0.659474 N\n0.211954 0.946242 0.517517 O\n0.788046 0.053758 0.482483 O\n0.055602 0.713858 0.071088 O\n0.944398 0.286142 0.928912 O\n0.559626 0.720624 0.997789 O\n0.440374 0.279376 0.002211 O\n0.742775 0.513450 0.640166 O\n0.257225 0.486550 0.359834 O\n",
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{
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"structure_string": "Si2 Bi4 O10\n1.0\n2.776899 -7.704405 0.000000\n2.776899 7.704405 0.000000\n0.000000 0.000000 5.392355\nSi Bi O\n2 4 10\ndirect\n0.676926 0.676926 0.304544 Si\n0.323074 0.323074 0.804544 Si\n0.946623 0.614736 0.739076 Bi\n0.053377 0.385264 0.239076 Bi\n0.385264 0.053377 0.239076 Bi\n0.614736 0.946623 0.739076 Bi\n0.759214 0.261346 0.512149 O\n0.240786 0.738654 0.012149 O\n0.738654 0.240786 0.012149 O\n0.261346 0.759214 0.512149 O\n0.915241 0.733858 0.328787 O\n0.084759 0.266142 0.828787 O\n0.470141 0.470141 0.533431 O\n0.529859 0.529859 0.033431 O\n0.733858 0.915241 0.328787 O\n0.266142 0.084759 0.828787 O\n",
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}