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{
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{
"id": "mp-1193259",
"created_at": "2022-09-04T14:43:21.897107Z",
"structure_string": "Al16 Fe10\n1.0\n-4.407462 4.407462 4.407462\n4.407462 -4.407462 4.407462\n4.407462 4.407462 -4.407462\nAl Fe\n16 10\ndirect\n0.211541 0.000000 0.000000 Al\n0.000000 0.211541 0.000000 Al\n0.000000 0.000000 0.211541 Al\n0.788459 0.788459 0.788459 Al\n0.349315 0.727452 0.000000 Al\n0.621863 0.272548 0.272548 Al\n0.349315 0.000000 0.727452 Al\n0.727452 0.349315 0.000000 Al\n0.000000 0.349315 0.727452 Al\n0.272548 0.621863 0.272548 Al\n0.272548 0.272548 0.621863 Al\n0.000000 0.727452 0.349315 Al\n0.727452 0.000000 0.349315 Al\n0.650685 0.650685 0.378137 Al\n0.378137 0.650685 0.650685 Al\n0.650685 0.378137 0.650685 Al\n0.662481 0.000000 0.000000 Fe\n0.000000 0.662481 0.000000 Fe\n0.000000 0.000000 0.662481 Fe\n0.337519 0.337519 0.337519 Fe\n0.000000 0.640169 0.640169 Fe\n0.359831 0.000000 0.359831 Fe\n0.359831 0.359831 0.000000 Fe\n0.000000 0.359831 0.359831 Fe\n0.640169 0.000000 0.640169 Fe\n0.640169 0.640169 0.000000 Fe\n",
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"formula_full": "Al16 Fe10",
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{
"id": "mp-1112364",
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"structure_string": "Cs3 Gd1 Cl6\n1.0\n0.000000 5.960988 5.960988\n5.960988 0.000000 5.960988\n5.960988 5.960988 0.000000\nCs Gd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Gd\n0.775818 0.224182 0.224182 Cl\n0.224182 0.224182 0.775818 Cl\n0.224182 0.775818 0.775818 Cl\n0.224182 0.775818 0.224182 Cl\n0.775818 0.224182 0.775818 Cl\n0.775818 0.775818 0.224182 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.023605611848723545,
"volume": 423.6280789536384,
"volume_molar": 25.511479213472043,
"formula_full": "Cs3 Gd1 Cl6",
"formula_reduced": "Cs3GdCl6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:36:18.641000Z",
"spacegroup": 225
},
{
"id": "mp-18607",
"created_at": "2022-09-04T14:43:23.745197Z",
"structure_string": "Mn4 Te6 O16\n1.0\n2.753908 6.552726 0.000000\n-2.753908 6.552726 0.000000\n0.000000 1.640036 11.943062\nMn Te O\n4 6 16\ndirect\n0.965949 0.574450 0.851158 Mn\n0.425550 0.034051 0.648842 Mn\n0.034051 0.425550 0.148842 Mn\n0.574450 0.965949 0.351158 Mn\n0.045219 0.676550 0.557851 Te\n0.323450 0.954781 0.942149 Te\n0.954781 0.323450 0.442149 Te\n0.676550 0.045219 0.057851 Te\n0.864665 0.135335 0.750000 Te\n0.135335 0.864665 0.250000 Te\n0.162111 0.445377 0.687792 O\n0.554623 0.837889 0.812208 O\n0.837889 0.554623 0.312208 O\n0.445377 0.162111 0.187792 O\n0.751410 0.723438 0.528155 O\n0.276562 0.248590 0.971845 O\n0.248590 0.276562 0.471845 O\n0.723438 0.751410 0.028155 O\n0.002010 0.231661 0.857728 O\n0.768339 0.997990 0.642272 O\n0.848271 0.000191 0.354442 O\n0.999809 0.151729 0.145558 O\n0.151729 0.999809 0.645558 O\n0.000191 0.848271 0.854442 O\n0.231661 0.002010 0.357728 O\n0.997990 0.768339 0.142272 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Te",
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],
"chemical_system": "Mn-O-Te",
"density": 4.782154813001958,
"density_atomic": 0.06031929116449062,
"volume": 431.0395480128909,
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"formula_full": "Mn4 Te6 O16",
"formula_reduced": "Mn2Te3O8",
"formula_anonymous": "A2B3C8",
"energy": -179.77389995,
"energy_per_atom": -6.914380767307692,
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"updated_at": "2021-11-28T01:36:13.380000Z",
"spacegroup": 15
},
{
"id": "mp-1096225",
"created_at": "2022-09-04T14:43:23.811915Z",
"structure_string": "Y1 Sn1 Ru2\n1.0\n-4.927580 5.770676 7.972104\n4.927580 -5.770676 7.972104\n4.927580 5.770676 -7.972104\nY Sn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Sn\n0.000000 0.242779 0.242779 Ru\n0.000000 0.757221 0.757221 Ru\n",
"nsites": 4,
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"elements": [
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"density": 0.7503794608100595,
"density_atomic": 0.004411300766515195,
"volume": 906.7620213889629,
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"formula_full": "Y1 Sn1 Ru2",
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"formula_anonymous": "ABC2",
"energy": -18.16236768,
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"updated_at": "2021-11-28T01:36:15.380000Z",
"spacegroup": 71
},
{
"id": "mp-735491",
"created_at": "2022-09-04T14:43:23.813304Z",
"structure_string": "Ca1 Mg2 H24 Cl6 O12\n1.0\n8.277824 0.000000 0.000000\n-2.633227 8.559010 0.000000\n-0.111305 -3.973612 12.441570\nCa Mg H Cl O\n1 2 24 6 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.810997 0.374316 0.487786 Mg\n0.189003 0.625684 0.512214 Mg\n0.900264 0.690535 0.975088 H\n0.432813 0.628510 0.025160 H\n0.642003 0.377692 0.597612 H\n0.099736 0.309465 0.024912 H\n0.567187 0.371490 0.974840 H\n0.357997 0.622308 0.402388 H\n0.189755 0.892811 0.434003 H\n0.802700 0.500082 0.097123 H\n0.029424 0.292984 0.981617 H\n0.810245 0.107189 0.565997 H\n0.197300 0.499918 0.902877 H\n0.970576 0.707016 0.018383 H\n0.414097 0.636283 0.792275 H\n0.835866 0.879089 0.421571 H\n0.235284 0.502945 0.634948 H\n0.585903 0.363717 0.207725 H\n0.164134 0.120911 0.578429 H\n0.764716 0.497055 0.365052 H\n0.532041 0.371767 0.921880 H\n0.271319 0.877998 0.415642 H\n0.847727 0.918624 0.377595 H\n0.467959 0.628233 0.078120 H\n0.728681 0.122002 0.584358 H\n0.152273 0.081376 0.622405 H\n0.655785 0.942084 0.988080 Cl\n0.468334 0.761707 0.566506 Cl\n0.931223 0.667860 0.564160 Cl\n0.344215 0.057916 0.011920 Cl\n0.531666 0.238293 0.433494 Cl\n0.068777 0.332140 0.435840 Cl\n0.699593 0.370762 0.185459 O\n0.741639 0.527450 0.160430 O\n0.760489 0.842493 0.896945 O\n0.300407 0.629238 0.814541 O\n0.258361 0.472550 0.839570 O\n0.239511 0.157507 0.103055 O\n0.841211 0.992790 0.758010 O\n0.789742 0.233931 0.802528 O\n0.899230 0.152359 0.794098 O\n0.158789 0.007210 0.241990 O\n0.210258 0.766069 0.197472 O\n0.100770 0.847641 0.205902 O\n",
"nsites": 45,
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"elements": [
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"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-H-Mg-O",
"density": 0.9750334789468632,
"density_atomic": 0.051050218383195754,
"volume": 881.4849656904247,
"volume_molar": 11.79650342491446,
"formula_full": "Ca1 Mg2 H24 Cl6 O12",
"formula_reduced": "CaMg2H24(ClO2)6",
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"energy": -173.71737373,
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"updated_at": "2021-11-28T01:36:07.519000Z",
"spacegroup": 2
},
{
"id": "mp-1043224",
"created_at": "2022-09-04T14:43:23.815405Z",
"structure_string": "Ca1 Cr4 Cu3 O12\n1.0\n-3.012366 5.222403 -2.133398\n3.012197 5.222289 2.133399\n6.021104 -0.000106 -2.128522\nCa Cr Cu O\n1 4 3 12\ndirect\n0.999987 0.000013 0.000009 Ca\n0.500030 0.500023 0.499956 Cr\n0.499997 0.999962 0.000019 Cr\n0.000015 0.499982 0.999992 Cr\n0.000006 0.000008 0.500006 Cr\n0.499996 0.000008 0.500001 Cu\n0.999998 0.499999 0.500000 Cu\n0.499996 0.499995 0.000003 Cu\n0.171087 0.141120 0.689774 O\n0.828910 0.858876 0.310232 O\n0.170171 0.518334 0.311197 O\n0.311316 0.170322 0.141000 O\n0.858902 0.312300 0.169051 O\n0.518426 0.311288 0.829773 O\n0.687828 0.171039 0.518754 O\n0.141096 0.687698 0.830949 O\n0.829822 0.481668 0.688804 O\n0.688682 0.829684 0.859002 O\n0.481572 0.688708 0.170232 O\n0.312160 0.828977 0.481244 O\n",
"nsites": 20,
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"elements": [
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"density": 5.206911949676145,
"density_atomic": 0.09943584835451534,
"volume": 201.13470474646792,
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"formula_full": "Ca1 Cr4 Cu3 O12",
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"updated_at": "2021-11-28T01:36:16.653000Z",
"spacegroup": 204
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{
"id": "mp-12752",
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"structure_string": "Zr4 Al3\n1.0\n2.727899 -4.724859 0.000000\n2.727899 4.724859 0.000000\n0.000000 0.000000 5.417055\nZr Al\n4 3\ndirect\n0.000000 0.000000 0.742451 Zr\n0.000000 0.000000 0.257549 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n",
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{
"id": "mp-1225628",
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"structure_string": "Er2 Cu2 Pb2 S6\n1.0\n1.959550 -6.541031 0.000000\n1.959550 6.541031 0.000000\n0.000000 0.000000 10.152461\nEr Cu Pb S\n2 2 2 6\ndirect\n0.996721 0.003279 0.498247 Er\n0.003279 0.996721 0.998247 Er\n0.466933 0.533067 0.249522 Cu\n0.533067 0.466933 0.749522 Cu\n0.748197 0.251803 0.226241 Pb\n0.251803 0.748197 0.726241 Pb\n0.362243 0.637757 0.435076 S\n0.635592 0.364408 0.563473 S\n0.364408 0.635592 0.063473 S\n0.637757 0.362243 0.935076 S\n0.072903 0.927097 0.250041 S\n0.927097 0.072903 0.750041 S\n",
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"formula_full": "Er2 Cu2 Pb2 S6",
"formula_reduced": "ErCuPbS3",
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"energy": -65.80923778,
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{
"id": "mp-1101781",
"created_at": "2022-09-04T14:43:24.323544Z",
"structure_string": "Ba2 Er2 Cu2 Se6\n1.0\n2.077067 -7.039677 0.000000\n2.077067 7.039677 0.000000\n0.000000 0.000000 10.578624\nBa Er Cu Se\n2 2 2 6\ndirect\n0.252574 0.747426 0.250000 Ba\n0.747426 0.252574 0.750000 Ba\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.533306 0.466694 0.250000 Cu\n0.466694 0.533306 0.750000 Cu\n0.633533 0.366467 0.441047 Se\n0.366467 0.633533 0.558953 Se\n0.633533 0.366467 0.058953 Se\n0.366467 0.633533 0.941047 Se\n0.931704 0.068296 0.250000 Se\n0.068296 0.931704 0.750000 Se\n",
"nsites": 12,
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"formula_full": "Ba2 Er2 Cu2 Se6",
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{
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{
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{
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}