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{
"id": "mp-556206",
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"structure_string": "Rb12 Y8 B12 O36\n1.0\n8.812029 0.000000 0.000000\n0.000000 9.689682 0.000000\n0.000000 0.000000 12.377726\nRb Y B O\n12 8 12 36\ndirect\n0.352868 0.358406 0.742649 Rb\n0.203939 0.032849 0.577640 Rb\n0.796061 0.967151 0.077640 Rb\n0.093117 0.694652 0.592690 Rb\n0.147132 0.858406 0.242649 Rb\n0.852868 0.141594 0.742649 Rb\n0.296061 0.532849 0.077640 Rb\n0.906883 0.305348 0.092690 Rb\n0.703939 0.467151 0.577640 Rb\n0.647132 0.641594 0.242649 Rb\n0.593117 0.805348 0.592690 Rb\n0.406883 0.194652 0.092690 Rb\n0.010175 0.508645 0.330083 Y\n0.643185 0.613628 0.898306 Y\n0.989825 0.491355 0.830083 Y\n0.489825 0.008645 0.830083 Y\n0.356815 0.386372 0.398306 Y\n0.856815 0.113628 0.398306 Y\n0.143185 0.886372 0.898306 Y\n0.510175 0.991355 0.330083 Y\n0.136765 0.175336 0.906612 B\n0.363235 0.675336 0.406612 B\n0.169324 0.196073 0.288769 B\n0.863235 0.824664 0.406612 B\n0.330676 0.696073 0.788769 B\n0.669324 0.303927 0.288769 B\n0.035331 0.348121 0.564026 B\n0.464669 0.848121 0.064026 B\n0.964669 0.651879 0.064026 B\n0.830676 0.803927 0.788769 B\n0.535331 0.151879 0.564026 B\n0.636765 0.324664 0.906612 B\n0.476210 0.904841 0.166793 O\n0.539541 0.378860 0.274571 O\n0.380853 0.918446 0.985679 O\n0.880853 0.581554 0.985679 O\n0.303864 0.140831 0.332521 O\n0.251477 0.610754 0.341999 O\n0.961506 0.227012 0.537695 O\n0.617136 0.182233 0.907778 O\n0.619147 0.081554 0.485679 O\n0.803864 0.359169 0.332521 O\n0.976210 0.595159 0.166793 O\n0.954141 0.912095 0.466831 O\n0.674234 0.162756 0.261589 O\n0.882864 0.682233 0.407778 O\n0.461506 0.272988 0.537695 O\n0.454141 0.587905 0.466831 O\n0.325766 0.837244 0.761589 O\n0.545859 0.412095 0.966831 O\n0.174234 0.337244 0.261589 O\n0.248523 0.110754 0.841999 O\n0.045859 0.087905 0.966831 O\n0.523790 0.095159 0.666793 O\n0.039541 0.121140 0.274571 O\n0.119147 0.418446 0.485679 O\n0.382864 0.817767 0.407778 O\n0.696136 0.859169 0.832521 O\n0.825766 0.662756 0.761589 O\n0.196136 0.640831 0.832521 O\n0.751477 0.889246 0.341999 O\n0.960459 0.878860 0.774571 O\n0.038494 0.772988 0.037695 O\n0.023790 0.404841 0.666793 O\n0.117136 0.317767 0.907778 O\n0.748523 0.389246 0.841999 O\n0.460459 0.621140 0.774571 O\n0.538494 0.727012 0.037695 O\n",
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"formula_full": "Rb12 Y8 B12 O36",
"formula_reduced": "Rb3Y2(BO3)3",
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"energy": -527.35747198,
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"spacegroup": 33
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{
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"created_at": "2022-09-04T14:46:52.856010Z",
"structure_string": "Na4 Co2 Ni2 F14\n1.0\n-3.682732 3.687312 5.193479\n3.682732 -3.687312 5.193479\n3.682732 3.687312 -5.193479\nNa Co Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.866507 0.599259 0.267247 F\n0.167988 0.900741 0.267247 F\n0.192487 0.829860 0.782937 F\n0.453077 0.670140 0.362627 F\n0.453077 0.090450 0.782937 F\n0.192487 0.409550 0.362627 F\n0.807513 0.590450 0.637373 F\n0.546923 0.909550 0.217063 F\n0.546923 0.329860 0.637373 F\n0.807513 0.170140 0.217063 F\n0.410043 0.250000 0.160043 F\n0.133493 0.400741 0.732753 F\n0.832012 0.099259 0.732753 F\n0.589957 0.750000 0.839957 F\n",
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"density_atomic": 0.07798737586408452,
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{
"id": "mp-1046528",
"created_at": "2022-09-04T14:46:52.860799Z",
"structure_string": "Zn8 Co10 Te6 O36\n1.0\n4.460230 7.500562 0.000000\n-4.460230 7.500562 0.000000\n0.000000 0.774167 10.517864\nZn Co Te O\n8 10 6 36\ndirect\n0.934011 0.658136 0.425153 Zn\n0.322088 0.629523 0.545448 Zn\n0.341864 0.065989 0.074847 Zn\n0.370477 0.677912 0.954552 Zn\n0.629523 0.322088 0.045448 Zn\n0.658136 0.934011 0.925153 Zn\n0.065989 0.341864 0.574847 Zn\n0.677912 0.370477 0.454552 Zn\n0.009515 0.709678 0.769770 Co\n0.709678 0.009515 0.269770 Co\n0.456508 0.874133 0.444932 Co\n0.874133 0.456508 0.944932 Co\n0.125867 0.543492 0.055068 Co\n0.816997 0.183003 0.750000 Co\n0.183003 0.816997 0.250000 Co\n0.543492 0.125867 0.555068 Co\n0.990485 0.290322 0.230230 Co\n0.290322 0.990485 0.730230 Co\n0.342411 0.332852 0.801703 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.332852 0.342411 0.301703 Te\n0.657589 0.667148 0.198297 Te\n0.667148 0.657589 0.698297 Te\n0.409527 0.107942 0.894740 O\n0.089882 0.761497 0.938339 O\n0.241571 0.563997 0.204628 O\n0.075216 0.061242 0.336600 O\n0.238503 0.910118 0.561661 O\n0.938758 0.924784 0.163400 O\n0.427268 0.412837 0.437740 O\n0.763097 0.090703 0.935960 O\n0.236903 0.909297 0.064040 O\n0.723474 0.779010 0.330611 O\n0.243364 0.550100 0.700040 O\n0.276526 0.220990 0.669389 O\n0.910118 0.238503 0.061661 O\n0.111770 0.438791 0.889779 O\n0.449900 0.756636 0.799960 O\n0.572732 0.587163 0.562260 O\n0.756636 0.449900 0.299960 O\n0.561209 0.888230 0.610221 O\n0.436003 0.758429 0.295372 O\n0.550100 0.243364 0.200040 O\n0.107942 0.409527 0.394740 O\n0.888230 0.561209 0.110221 O\n0.909297 0.236903 0.564040 O\n0.412837 0.427268 0.937740 O\n0.758429 0.436003 0.795372 O\n0.061242 0.075216 0.836600 O\n0.779010 0.723474 0.830611 O\n0.587163 0.572732 0.062260 O\n0.761497 0.089882 0.438339 O\n0.438791 0.111770 0.389779 O\n0.590473 0.892058 0.105260 O\n0.924784 0.938758 0.663400 O\n0.090703 0.763097 0.435960 O\n0.220990 0.276526 0.169389 O\n0.563997 0.241571 0.704628 O\n0.892058 0.590473 0.605260 O\n",
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{
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"structure_string": "Cs2 Y2 C8 O18\n1.0\n6.240163 0.000000 0.000000\n0.000000 8.546619 0.000000\n0.000000 8.537897 8.902414\nCs Y C O\n2 2 8 18\ndirect\n0.501652 0.000000 0.250000 Cs\n0.498348 0.000000 0.750000 Cs\n0.076449 0.500000 0.250000 Y\n0.923551 0.500000 0.750000 Y\n0.103476 0.988000 0.540698 C\n0.896524 0.012000 0.459302 C\n0.103476 0.012000 0.959302 C\n0.896524 0.988000 0.040698 C\n0.108413 0.437652 0.021680 C\n0.891587 0.562348 0.978320 C\n0.108413 0.562348 0.478320 C\n0.891587 0.437652 0.521680 C\n0.223161 0.153925 0.467887 O\n0.776839 0.846075 0.532113 O\n0.223161 0.846075 0.032113 O\n0.776839 0.153925 0.967887 O\n0.148894 0.629078 0.540674 O\n0.851106 0.370922 0.459326 O\n0.148894 0.370922 0.959326 O\n0.851106 0.629078 0.040674 O\n0.475285 0.500000 0.250000 O\n0.524715 0.500000 0.750000 O\n0.134450 0.806755 0.672107 O\n0.865550 0.193245 0.327893 O\n0.134450 0.193245 0.827893 O\n0.865550 0.806755 0.172107 O\n0.223859 0.587074 0.382746 O\n0.776141 0.412926 0.617254 O\n0.223859 0.412926 0.117254 O\n0.776141 0.587074 0.882746 O\n",
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{
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"structure_string": "K4 Zn2 S4 O28\n1.0\n12.228034 0.000000 0.000000\n0.000000 5.900815 0.000000\n0.000000 1.820198 8.697720\nK Zn S O\n4 2 4 28\ndirect\n0.657139 0.836251 0.867229 K\n0.342861 0.163749 0.132771 K\n0.157139 0.163749 0.632771 K\n0.842861 0.836251 0.367229 K\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.359464 0.758564 0.899899 S\n0.640536 0.241436 0.100101 S\n0.859465 0.241436 0.600101 S\n0.140536 0.758564 0.399899 S\n0.318230 0.533184 0.874451 O\n0.681770 0.466816 0.125549 O\n0.818230 0.466816 0.625549 O\n0.181770 0.533184 0.374451 O\n0.078389 0.731765 0.545700 O\n0.921611 0.268235 0.454300 O\n0.578389 0.268235 0.954300 O\n0.421611 0.731765 0.045700 O\n0.388297 0.309565 0.621782 O\n0.611703 0.690435 0.378218 O\n0.888297 0.690435 0.878218 O\n0.111703 0.309565 0.121782 O\n0.439491 0.860818 0.773058 O\n0.560509 0.139182 0.226942 O\n0.939491 0.139182 0.726942 O\n0.060509 0.860818 0.273058 O\n0.112783 0.391120 0.878765 O\n0.887217 0.608880 0.121235 O\n0.612783 0.608880 0.621235 O\n0.387217 0.391120 0.378765 O\n0.449742 0.854125 0.509499 O\n0.550258 0.145875 0.490501 O\n0.949742 0.145875 0.990501 O\n0.050258 0.854125 0.009499 O\n0.266592 0.921296 0.895916 O\n0.733408 0.078704 0.104084 O\n0.766592 0.078704 0.604084 O\n0.233408 0.921296 0.395916 O\n",
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{
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"structure_string": "Sr2 Sm1 Cr1 O6\n1.0\n0.000000 -4.142163 -4.142163\n4.142163 0.000000 -4.142163\n4.142163 -4.142163 0.000000\nSr Sm Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Cr\n0.772243 0.227757 0.227757 O\n0.227757 0.772243 0.772243 O\n0.772243 0.227757 0.772243 O\n0.227757 0.772243 0.227757 O\n0.772243 0.772243 0.227757 O\n0.227757 0.227757 0.772243 O\n",
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{
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"formula_full": "Mn16 C60 S16 O60",
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{
"id": "mp-696157",
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"structure_string": "Na4 P4 H24 O24\n1.0\n6.696306 0.000000 0.000000\n0.000000 7.251284 0.000000\n0.000000 0.000000 11.405234\nNa P H O\n4 4 24 24\ndirect\n0.720024 0.612969 0.921000 Na\n0.220024 0.887031 0.079000 Na\n0.279976 0.112969 0.579000 Na\n0.779976 0.387031 0.421000 Na\n0.544772 0.281348 0.150735 P\n0.044772 0.218652 0.849265 P\n0.455228 0.781348 0.349265 P\n0.955228 0.718652 0.650735 P\n0.516319 0.594573 0.154718 H\n0.016319 0.905427 0.845282 H\n0.483681 0.094574 0.345282 H\n0.983681 0.405427 0.654718 H\n0.279608 0.266658 0.031249 H\n0.779608 0.233342 0.968751 H\n0.720392 0.766658 0.468751 H\n0.220392 0.733342 0.531249 H\n0.851001 0.017422 0.180875 H\n0.351001 0.482578 0.819125 H\n0.148999 0.517422 0.319125 H\n0.648999 0.982578 0.680875 H\n0.887752 0.843270 0.258037 H\n0.387752 0.656730 0.741963 H\n0.112248 0.343270 0.241963 H\n0.612248 0.156730 0.758037 H\n0.596625 0.979646 0.003596 H\n0.096625 0.520354 0.996404 H\n0.403375 0.479646 0.496404 H\n0.903375 0.020354 0.503596 H\n0.511139 0.936454 0.878736 H\n0.011139 0.563546 0.121264 H\n0.488861 0.436454 0.621264 H\n0.988861 0.063546 0.378736 H\n0.554698 0.265313 0.283041 O\n0.054698 0.234687 0.716959 O\n0.445302 0.765313 0.216959 O\n0.945302 0.734687 0.783041 O\n0.699740 0.164432 0.084942 O\n0.199740 0.335568 0.915058 O\n0.300260 0.664432 0.415058 O\n0.800260 0.835568 0.584942 O\n0.573085 0.486140 0.104981 O\n0.073085 0.013860 0.895019 O\n0.426915 0.986140 0.395019 O\n0.926915 0.513860 0.604981 O\n0.323337 0.220150 0.113522 O\n0.823337 0.279850 0.886478 O\n0.676663 0.720150 0.386478 O\n0.176663 0.779850 0.613522 O\n0.956833 0.950221 0.224735 O\n0.456833 0.549779 0.775265 O\n0.043167 0.450221 0.275265 O\n0.543167 0.049779 0.724735 O\n0.526147 0.882562 0.957825 O\n0.026147 0.617438 0.042175 O\n0.473853 0.382562 0.542175 O\n0.973853 0.117438 0.457825 O\n",
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{
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"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.674701 -0.000060 3.853738\n2.239236 6.231550 3.828804\n0.033793 -0.006640 7.648945\nY Mg Mo S\n2 2 2 8\ndirect\n0.500003 0.500015 0.499980 Y\n0.999996 0.499989 0.500015 Y\n0.873159 0.876844 0.876846 Mg\n0.126849 0.123154 0.123154 Mg\n0.499997 0.499997 0.000001 Mo\n0.500000 0.999999 0.500003 Mo\n0.717960 0.753614 0.753614 S\n0.265424 0.236734 0.732427 S\n0.265419 0.732430 0.236726 S\n0.725191 0.246388 0.246379 S\n0.734567 0.267570 0.763269 S\n0.274813 0.753607 0.753615 S\n0.282032 0.246382 0.246402 S\n0.734593 0.763273 0.267570 S\n",
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{
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"structure_string": "Ba8 Li4 Cd6 P12\n1.0\n2.258488 -10.034582 0.000000\n2.258488 10.034582 0.000000\n0.000000 0.000000 16.967421\nBa Li Cd P\n8 4 6 12\ndirect\n0.983785 0.016215 0.377718 Ba\n0.016215 0.983785 0.622282 Ba\n0.983785 0.016215 0.122282 Ba\n0.016215 0.983785 0.877718 Ba\n0.828413 0.171587 0.931584 Ba\n0.171587 0.828413 0.068416 Ba\n0.828413 0.171587 0.568416 Ba\n0.171587 0.828413 0.431584 Ba\n0.849209 0.150791 0.250000 Li\n0.150791 0.849209 0.750000 Li\n0.562996 0.437004 0.250000 Li\n0.437004 0.562996 0.750000 Li\n0.349505 0.650495 0.374343 Cd\n0.650495 0.349505 0.625657 Cd\n0.349505 0.650495 0.125657 Cd\n0.650495 0.349505 0.874343 Cd\n0.703857 0.296143 0.250000 Cd\n0.296143 0.703857 0.750000 Cd\n0.780527 0.219473 0.381546 P\n0.219473 0.780527 0.618454 P\n0.780527 0.219473 0.118454 P\n0.219473 0.780527 0.881546 P\n0.555849 0.444151 0.488822 P\n0.444151 0.555849 0.511178 P\n0.555849 0.444151 0.011178 P\n0.444151 0.555849 0.988822 P\n0.430323 0.569677 0.250000 P\n0.569677 0.430323 0.750000 P\n0.120342 0.879658 0.250000 P\n0.879658 0.120342 0.750000 P\n",
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{
"id": "mp-1181261",
"created_at": "2022-09-04T14:47:00.356461Z",
"structure_string": "K16 Ti8 C32 O92\n1.0\n-11.303239 0.000000 2.683848\n-0.141299 0.000000 -14.063123\n0.000000 -14.506134 0.000000\nK Ti C O\n16 8 32 92\ndirect\n0.715700 0.126954 0.895674 K\n0.284300 0.373046 0.395674 K\n0.284300 0.873046 0.104326 K\n0.715700 0.626954 0.604326 K\n0.506141 0.048629 0.639640 K\n0.493859 0.451371 0.139640 K\n0.493859 0.951371 0.360360 K\n0.506141 0.548629 0.860360 K\n0.968097 0.788178 0.794503 K\n0.031903 0.711822 0.294503 K\n0.031903 0.211822 0.205497 K\n0.968097 0.288178 0.705497 K\n0.848501 0.081597 0.452518 K\n0.151499 0.418403 0.952518 K\n0.151499 0.918403 0.547482 K\n0.848501 0.581597 0.047482 K\n0.392446 0.110160 0.902191 Ti\n0.607554 0.389840 0.402191 Ti\n0.607554 0.889840 0.097809 Ti\n0.392446 0.610160 0.597809 Ti\n0.505738 0.903919 0.866277 Ti\n0.494262 0.596081 0.366277 Ti\n0.494262 0.096081 0.133723 Ti\n0.505738 0.403919 0.633723 Ti\n0.388015 0.309442 0.951278 C\n0.611985 0.190558 0.451278 C\n0.611985 0.690558 0.048722 C\n0.388015 0.809442 0.548722 C\n0.256291 0.314070 0.626526 C\n0.743709 0.185930 0.126526 C\n0.743709 0.685930 0.373474 C\n0.256291 0.814070 0.873474 C\n0.716146 0.383946 0.732348 C\n0.283854 0.116054 0.232348 C\n0.283854 0.616054 0.267652 C\n0.716146 0.883946 0.767652 C\n0.658175 0.277690 0.700142 C\n0.341825 0.222310 0.200142 C\n0.341825 0.722310 0.299858 C\n0.658175 0.777690 0.799858 C\n0.279122 0.337082 0.731021 C\n0.720878 0.162918 0.231021 C\n0.720878 0.662918 0.268979 C\n0.279122 0.837082 0.768979 C\n0.160741 0.024202 0.827628 C\n0.839259 0.475798 0.327628 C\n0.839259 0.975798 0.172372 C\n0.160741 0.524202 0.672372 C\n0.517610 0.811016 0.575619 C\n0.482390 0.688984 0.075619 C\n0.482390 0.188984 0.424381 C\n0.517610 0.311016 0.924381 C\n0.231549 0.076035 0.742960 C\n0.768451 0.423965 0.242960 C\n0.768451 0.923965 0.257040 C\n0.231549 0.576035 0.757040 C\n0.389711 0.869120 0.750569 O\n0.610289 0.630880 0.250569 O\n0.610289 0.130880 0.249431 O\n0.389711 0.369120 0.749431 O\n0.484672 0.029789 0.854071 O\n0.515328 0.470211 0.354071 O\n0.515328 0.970211 0.145928 O\n0.484672 0.529789 0.645929 O\n0.352920 0.835187 0.923351 O\n0.647080 0.664813 0.423351 O\n0.647080 0.164813 0.076649 O\n0.352920 0.335187 0.576649 O\n0.559281 0.772524 0.841526 O\n0.440719 0.727476 0.341526 O\n0.440719 0.227476 0.158474 O\n0.559281 0.272524 0.658474 O\n0.649603 0.945445 0.782790 O\n0.350397 0.554555 0.282790 O\n0.350397 0.054555 0.217210 O\n0.649603 0.445445 0.717210 O\n0.530526 0.226566 0.893258 O\n0.469474 0.273434 0.393258 O\n0.469474 0.773434 0.106742 O\n0.530526 0.726566 0.606742 O\n0.227506 0.027552 0.900706 O\n0.772494 0.472448 0.400706 O\n0.772494 0.972448 0.099294 O\n0.227506 0.527552 0.599294 O\n0.335606 0.124193 0.765716 O\n0.664394 0.375807 0.265716 O\n0.664394 0.875807 0.234284 O\n0.335606 0.624193 0.734284 O\n0.318066 0.225777 0.940507 O\n0.681934 0.274223 0.440507 O\n0.681934 0.774223 0.059493 O\n0.318066 0.725777 0.559493 O\n0.413428 0.079665 0.024671 O\n0.586572 0.420335 0.524671 O\n0.586572 0.920335 0.975329 O\n0.413428 0.579665 0.475329 O\n0.194415 0.328595 0.785378 O\n0.805585 0.171405 0.285378 O\n0.805585 0.671405 0.214622 O\n0.194415 0.828595 0.714622 O\n0.816271 0.403079 0.765867 O\n0.183729 0.096921 0.265867 O\n0.183729 0.596921 0.234133 O\n0.816271 0.903079 0.734133 O\n0.708309 0.209288 0.714594 O\n0.291691 0.290712 0.214594 O\n0.291691 0.790712 0.285406 O\n0.708309 0.709288 0.785406 O\n0.055946 0.483098 0.677986 O\n0.944054 0.016902 0.177986 O\n0.944054 0.516902 0.322014 O\n0.055946 0.983098 0.822014 O\n0.156406 0.284168 0.594946 O\n0.843594 0.215832 0.094946 O\n0.843594 0.715832 0.405054 O\n0.156406 0.784168 0.905054 O\n0.361758 0.385274 0.981051 O\n0.638242 0.114726 0.481051 O\n0.638242 0.614726 0.018949 O\n0.361758 0.885274 0.518949 O\n0.596048 0.385347 0.933147 O\n0.403952 0.114653 0.433147 O\n0.403952 0.614653 0.066853 O\n0.596048 0.885347 0.566853 O\n0.190024 0.065595 0.663792 O\n0.809976 0.434405 0.163792 O\n0.809976 0.934405 0.336208 O\n0.190024 0.565595 0.836208 O\n0.970632 0.099270 0.964539 O\n0.029368 0.400730 0.464539 O\n0.029368 0.900730 0.035461 O\n0.970632 0.599270 0.535461 O\n0.052484 0.162133 0.995370 O\n0.947516 0.337867 0.495370 O\n0.947516 0.837867 0.004630 O\n0.052484 0.662133 0.504630 O\n0.935694 0.070156 0.659267 O\n0.064306 0.429844 0.159267 O\n0.064306 0.929844 0.340733 O\n0.935694 0.570156 0.840733 O\n0.896747 0.323310 0.925504 O\n0.103253 0.176690 0.425504 O\n0.103253 0.676690 0.074496 O\n0.896747 0.823310 0.574496 O\n0.150500 0.114726 0.459893 O\n0.849500 0.385274 0.959893 O\n0.849500 0.885274 0.540107 O\n0.150500 0.614726 0.040107 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"K",
"Ti",
"C",
"O"
],
"chemical_system": "C-K-O-Ti",
"density": 2.0581241765064964,
"density_atomic": 0.06403103039522304,
"volume": 2311.3793279053866,
"volume_molar": 9.405034907027321,
"formula_full": "K16 Ti8 C32 O92",
"formula_reduced": "K4Ti2C8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1051.07573811,
"energy_per_atom": -7.101863095337838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1036.26373811,
"band_gap": 0.6403000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.479000Z",
"spacegroup": 14
},
{
"id": "mp-1234724",
"created_at": "2022-09-04T14:46:42.395649Z",
"structure_string": "Mg1 Co4 Te8 O20\n1.0\n7.217453 0.086719 0.005808\n0.124048 10.993038 -0.342415\n0.006152 -0.189761 6.309666\nMg Co Te O\n1 4 8 20\ndirect\n0.682701 0.615215 0.941075 Mg\n0.011665 0.052369 0.237804 Co\n0.996148 0.936026 0.728847 Co\n0.497558 0.554551 0.323438 Co\n0.479120 0.422145 0.763696 Co\n0.129144 0.336743 0.470579 Te\n0.151084 0.672592 0.000666 Te\n0.370167 0.147853 0.940116 Te\n0.380354 0.852941 0.502545 Te\n0.632065 0.159185 0.470658 Te\n0.614240 0.888126 0.991920 Te\n0.865887 0.654158 0.500987 Te\n0.879925 0.340571 0.996642 Te\n0.014771 0.429353 0.236263 O\n0.962985 0.581526 0.840112 O\n0.151632 0.057730 0.930551 O\n0.146881 0.927035 0.444632 O\n0.204475 0.196661 0.303928 O\n0.196237 0.791746 0.801660 O\n0.276461 0.293436 0.815328 O\n0.336115 0.704598 0.341638 O\n0.352601 0.426243 0.465637 O\n0.372518 0.573695 0.946129 O\n0.508313 0.942836 0.277079 O\n0.456467 0.078660 0.657983 O\n0.655787 0.437602 0.042444 O\n0.653792 0.571281 0.614838 O\n0.675562 0.288815 0.682210 O\n0.717401 0.664295 0.248273 O\n0.820242 0.208279 0.159625 O\n0.799018 0.807596 0.638956 O\n0.851770 0.070270 0.525158 O\n0.871199 0.928363 0.044002 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Mg-O-Te",
"density": 5.315592626366328,
"density_atomic": 0.06598913917948843,
"volume": 500.0822924851469,
"volume_molar": 9.12595744523953,
"formula_full": "Mg1 Co4 Te8 O20",
"formula_reduced": "MgCo4(Te2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -201.80097016,
"energy_per_atom": -6.115180913939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.50897016,
"band_gap": 1.3810000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.074000Z",
"spacegroup": 1
}
]
}