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{
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{
"id": "mp-1026833",
"created_at": "2022-09-04T14:47:06.660040Z",
"structure_string": "K1 Mg14 C1\n1.0\n6.443708 0.000000 0.000000\n-3.221854 5.580414 -0.000000\n0.000000 0.000000 10.243403\nK Mg C\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.179578 0.839788 0.125000 Mg\n0.150668 0.825333 0.625000 Mg\n0.660212 0.320422 0.125000 Mg\n0.674667 0.349332 0.625000 Mg\n0.660212 0.839788 0.125000 Mg\n0.674667 0.825333 0.625000 Mg\n0.327098 0.172902 0.406606 Mg\n0.327098 0.172902 0.843394 Mg\n0.327098 0.654197 0.406606 Mg\n0.327098 0.654197 0.843394 Mg\n0.845803 0.172902 0.406606 Mg\n0.845803 0.172902 0.843394 Mg\n0.833333 0.666667 0.366094 Mg\n0.833333 0.666667 0.883906 Mg\n0.166667 0.333333 0.625000 C\n",
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"spacegroup": 187
},
{
"id": "mp-1222104",
"created_at": "2022-09-04T14:47:06.664890Z",
"structure_string": "Mn4 Co4 Si3 Ge1\n1.0\n3.683150 0.000000 0.000000\n0.000000 5.765093 0.000000\n0.000000 0.038028 6.920327\nMn Co Si Ge\n4 4 3 1\ndirect\n0.000000 0.535483 0.687183 Mn\n0.000000 0.021956 0.819692 Mn\n0.500000 0.478350 0.309236 Mn\n0.500000 0.973888 0.183846 Mn\n0.000000 0.658076 0.061223 Co\n0.000000 0.152817 0.432451 Co\n0.500000 0.343014 0.945944 Co\n0.500000 0.833512 0.560073 Co\n0.000000 0.267198 0.122137 Si\n0.000000 0.766435 0.375812 Si\n0.500000 0.732619 0.880261 Si\n0.500000 0.236650 0.622142 Ge\n",
"nsites": 12,
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"elements": [
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"Si",
"Ge"
],
"chemical_system": "Co-Ge-Mn-Si",
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"volume": 146.94416321866055,
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"formula_full": "Mn4 Co4 Si3 Ge1",
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"updated_at": "2021-11-28T01:37:53.577000Z",
"spacegroup": 6
},
{
"id": "mp-30905",
"created_at": "2022-09-04T14:47:06.670355Z",
"structure_string": "Ba12 B8 N16\n1.0\n4.299930 0.000000 0.000000\n0.000000 11.163578 0.000000\n0.000000 0.000000 14.913464\nBa B N\n12 8 16\ndirect\n0.852959 0.037896 0.829430 Ba\n0.352959 0.462104 0.170570 Ba\n0.147041 0.537896 0.670570 Ba\n0.647041 0.962104 0.329430 Ba\n0.725652 0.844921 0.593001 Ba\n0.225652 0.655079 0.406999 Ba\n0.274348 0.344921 0.906999 Ba\n0.774348 0.155079 0.093001 Ba\n0.600449 0.687938 0.886059 Ba\n0.100449 0.812062 0.113941 Ba\n0.399551 0.187938 0.613941 Ba\n0.899551 0.312062 0.386059 Ba\n0.593021 0.500684 0.520874 B\n0.093021 0.999316 0.479126 B\n0.906979 0.499316 0.020874 B\n0.406979 0.000684 0.979126 B\n0.234467 0.858796 0.738325 B\n0.734467 0.641204 0.261675 B\n0.765533 0.358796 0.761675 B\n0.265533 0.141204 0.238325 B\n0.352410 0.966915 0.716176 N\n0.852410 0.533085 0.283824 N\n0.647590 0.466915 0.783824 N\n0.147590 0.033085 0.216176 N\n0.932279 0.100254 0.495483 N\n0.432279 0.399746 0.504517 N\n0.067721 0.600255 0.004517 N\n0.567721 0.899745 0.995483 N\n0.787554 0.388675 0.036629 N\n0.287554 0.111325 0.963371 N\n0.712446 0.611325 0.536629 N\n0.212446 0.888675 0.463371 N\n0.593578 0.745863 0.242499 N\n0.093578 0.754137 0.757501 N\n0.406422 0.245863 0.257501 N\n0.906422 0.254137 0.742499 N\n",
"nsites": 36,
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"elements": [
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"B",
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],
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"density": 4.5429044653226605,
"density_atomic": 0.05028739905735711,
"volume": 715.8851059077225,
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"formula_full": "Ba12 B8 N16",
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"energy": -252.2581721,
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"updated_at": "2021-11-28T01:37:57.089000Z",
"spacegroup": 19
},
{
"id": "mp-755304",
"created_at": "2022-09-04T14:47:06.672159Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.500743 4.525266 0.000000\n-3.500743 4.525266 0.000000\n0.000000 2.450943 6.743344\nMn O F\n6 5 7\ndirect\n0.332223 0.667777 0.000000 Mn\n0.004123 0.330609 0.845359 Mn\n0.312582 0.687418 0.500000 Mn\n0.993646 0.304346 0.330327 Mn\n0.695654 0.006354 0.669673 Mn\n0.669391 0.995877 0.154641 Mn\n0.220483 0.567082 0.801263 O\n0.895401 0.217882 0.131941 O\n0.782118 0.104599 0.868059 O\n0.432918 0.779517 0.198737 O\n0.019863 0.980137 0.500000 O\n0.333664 0.025542 0.819034 F\n0.614654 0.385346 0.500000 F\n0.579676 0.915576 0.460746 F\n0.084424 0.420324 0.539254 F\n0.691247 0.636525 0.830844 F\n0.363475 0.308753 0.169156 F\n0.974458 0.666336 0.180966 F\n",
"nsites": 18,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.217261332059754,
"density_atomic": 0.08424863104396223,
"volume": 213.65332322856764,
"volume_molar": 7.148057701801178,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.97133977,
"energy_per_atom": -7.60951887611111,
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"updated_at": "2021-11-28T01:37:58.700000Z",
"spacegroup": 5
},
{
"id": "mp-10674",
"created_at": "2022-09-04T14:47:06.672559Z",
"structure_string": "Sm3 Al1 N1\n1.0\n5.468393 0.000000 0.000000\n0.000000 5.468393 0.000000\n0.000000 0.000000 5.468393\nSm Al N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
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"Al",
"N"
],
"chemical_system": "Al-N-Sm",
"density": 4.99683806206286,
"density_atomic": 0.030576716616258343,
"volume": 163.52311671493808,
"volume_molar": 19.69518452742532,
"formula_full": "Sm3 Al1 N1",
"formula_reduced": "Sm3AlN",
"formula_anonymous": "ABC3",
"energy": -20.829540040000005,
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"updated_at": "2021-11-28T01:37:48.027000Z",
"spacegroup": 221
},
{
"id": "mp-998299",
"created_at": "2022-09-04T14:47:06.675028Z",
"structure_string": "Rb2 Se2 Br6\n1.0\n9.228333 0.000000 0.000000\n0.000000 5.717407 0.000000\n0.000000 0.903317 7.436192\nRb Se Br\n2 2 6\ndirect\n0.250000 0.201371 0.394004 Rb\n0.750000 0.798629 0.605996 Rb\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.972688 0.279386 0.697582 Br\n0.472688 0.720614 0.302418 Br\n0.527312 0.279386 0.697582 Br\n0.027312 0.720614 0.302418 Br\n0.250000 0.847606 0.887336 Br\n0.750000 0.152394 0.112664 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Se",
"Br"
],
"chemical_system": "Br-Rb-Se",
"density": 3.420879324854844,
"density_atomic": 0.025487488270604514,
"volume": 392.3493713397134,
"volume_molar": 23.62783141305264,
"formula_full": "Rb2 Se2 Br6",
"formula_reduced": "RbSeBr3",
"formula_anonymous": "ABC3",
"energy": -29.73246042,
"energy_per_atom": -2.973246042,
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"updated_at": "2021-11-28T01:37:54.441000Z",
"spacegroup": 11
},
{
"id": "mp-1212168",
"created_at": "2022-09-04T14:47:06.676955Z",
"structure_string": "K20 Co2 Mo14 O54\n1.0\n8.033231 0.000000 0.000000\n0.000000 10.756435 0.000000\n0.000000 0.000000 18.629146\nK Co Mo O\n20 2 14 54\ndirect\n0.878815 0.097056 0.000000 K\n0.121185 0.597056 0.500000 K\n0.233990 0.861257 0.153551 K\n0.766010 0.361257 0.346449 K\n0.766010 0.361257 0.653551 K\n0.233990 0.861257 0.846449 K\n0.556107 0.174695 0.179458 K\n0.443893 0.674695 0.320542 K\n0.443893 0.674695 0.679458 K\n0.556107 0.174695 0.820542 K\n0.597372 0.746398 0.000000 K\n0.402628 0.246398 0.500000 K\n0.119396 0.003527 0.358407 K\n0.880604 0.503527 0.141593 K\n0.880604 0.503527 0.858407 K\n0.119396 0.003527 0.641593 K\n0.241142 0.346173 0.316540 K\n0.758858 0.846173 0.183460 K\n0.758858 0.846173 0.816540 K\n0.241142 0.346173 0.683460 K\n0.217278 0.355037 0.000000 Co\n0.782722 0.855037 0.500000 Co\n0.059357 0.682070 0.000000 Mo\n0.940643 0.182070 0.500000 Mo\n0.406775 0.519457 0.153558 Mo\n0.593225 0.019457 0.346442 Mo\n0.593225 0.019457 0.653558 Mo\n0.406775 0.519457 0.846442 Mo\n0.610103 0.366562 0.000000 Mo\n0.389897 0.866562 0.500000 Mo\n0.037754 0.190751 0.165505 Mo\n0.962246 0.690751 0.334495 Mo\n0.962246 0.690751 0.665505 Mo\n0.037754 0.190751 0.834495 Mo\n0.399623 0.045082 0.000000 Mo\n0.600377 0.545082 0.500000 Mo\n0.049975 0.236481 0.421230 O\n0.950025 0.736481 0.078770 O\n0.950025 0.736481 0.921230 O\n0.049975 0.236481 0.578770 O\n0.096419 0.561480 0.354109 O\n0.903581 0.061480 0.145891 O\n0.903581 0.061480 0.854109 O\n0.096419 0.561480 0.645891 O\n0.396832 0.428319 0.068799 O\n0.603168 0.928319 0.431201 O\n0.603168 0.928319 0.568799 O\n0.396832 0.428319 0.931201 O\n0.497378 0.482453 0.422165 O\n0.502622 0.982453 0.077835 O\n0.502622 0.982453 0.922165 O\n0.497378 0.482453 0.577835 O\n0.266988 0.740305 0.000000 O\n0.733012 0.240305 0.500000 O\n0.220228 0.133038 0.210145 O\n0.779772 0.633038 0.289855 O\n0.779772 0.633038 0.710145 O\n0.220228 0.133038 0.789855 O\n0.094385 0.268841 0.082462 O\n0.905615 0.768841 0.417538 O\n0.905615 0.768841 0.582462 O\n0.094385 0.268841 0.917538 O\n0.496810 0.425870 0.223300 O\n0.503190 0.925870 0.276700 O\n0.503190 0.925870 0.723300 O\n0.496810 0.425870 0.776700 O\n0.473037 0.159153 0.354612 O\n0.526963 0.659153 0.145388 O\n0.526963 0.659153 0.854612 O\n0.473037 0.159153 0.645388 O\n0.414551 0.216141 0.000000 O\n0.585449 0.716141 0.500000 O\n0.061812 0.798796 0.274733 O\n0.938188 0.298796 0.225267 O\n0.938188 0.298796 0.774733 O\n0.061812 0.798796 0.725267 O\n0.204873 0.560695 0.181389 O\n0.795127 0.060695 0.318611 O\n0.795127 0.060695 0.681389 O\n0.204873 0.560695 0.818611 O\n0.188128 0.002524 0.000000 O\n0.811872 0.502524 0.500000 O\n0.068484 0.513832 0.000000 O\n0.931516 0.013832 0.500000 O\n0.706310 0.294512 0.075236 O\n0.293690 0.794512 0.424764 O\n0.293690 0.794512 0.575236 O\n0.706310 0.294512 0.924764 O\n0.696908 0.517933 0.000000 O\n0.303092 0.017933 0.500000 O\n",
"nsites": 90,
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"elements": [
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"O"
],
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"density": 3.2050381183208505,
"density_atomic": 0.05591018771608771,
"volume": 1609.7245184906296,
"volume_molar": 10.771097372415328,
"formula_full": "K20 Co2 Mo14 O54",
"formula_reduced": "K10CoMo7O27",
"formula_anonymous": "AB7C10D27",
"energy": -645.8617879,
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"updated_at": "2021-11-28T01:37:57.372000Z",
"spacegroup": 31
},
{
"id": "mp-752964",
"created_at": "2022-09-04T14:47:06.677340Z",
"structure_string": "Li4 Fe3 Ni2 O10\n1.0\n5.099813 -0.064509 0.022313\n-0.837206 5.029390 -0.001351\n-2.494189 2.112061 7.025080\nLi Fe Ni O\n4 3 2 10\ndirect\n0.224987 0.487165 0.428739 Li\n0.503597 0.980334 0.508729 Li\n0.796817 0.510658 0.589247 Li\n0.618331 0.486741 0.225517 Li\n0.999873 0.500081 0.993487 Fe\n0.306734 0.997609 0.114010 Fe\n0.680506 0.997784 0.885523 Fe\n0.099916 0.007699 0.692413 Ni\n0.898077 0.000483 0.305803 Ni\n0.032249 0.236408 0.854335 O\n0.116696 0.794838 0.532079 O\n0.324862 0.786581 0.935688 O\n0.235015 0.258085 0.228856 O\n0.431921 0.211384 0.658265 O\n0.548048 0.762765 0.338482 O\n0.789509 0.768516 0.755136 O\n0.676666 0.223144 0.070941 O\n0.879069 0.228122 0.466314 O\n0.946196 0.754864 0.137358 O\n",
"nsites": 19,
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"volume": 180.0612891191432,
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"formula_full": "Li4 Fe3 Ni2 O10",
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{
"id": "mp-1193896",
"created_at": "2022-09-04T14:47:06.683322Z",
"structure_string": "Ba8 H16 Pd4\n1.0\n5.813476 0.000000 0.000000\n0.000000 8.143315 0.000000\n0.000000 0.000000 10.284889\nBa H Pd\n8 16 4\ndirect\n0.250000 0.853293 0.405405 Ba\n0.250000 0.353293 0.094595 Ba\n0.750000 0.146707 0.594595 Ba\n0.750000 0.646707 0.905405 Ba\n0.250000 0.010900 0.832660 Ba\n0.250000 0.510900 0.667340 Ba\n0.750000 0.989100 0.167340 Ba\n0.750000 0.489100 0.332660 Ba\n0.250000 0.174600 0.579575 H\n0.250000 0.674600 0.920425 H\n0.750000 0.825400 0.420425 H\n0.750000 0.325400 0.079575 H\n0.250000 0.476013 0.392347 H\n0.250000 0.976013 0.107653 H\n0.750000 0.523987 0.607653 H\n0.750000 0.023987 0.892347 H\n0.993987 0.179262 0.344453 H\n0.506013 0.679262 0.155547 H\n0.493987 0.820738 0.655547 H\n0.006013 0.320738 0.844453 H\n0.006013 0.820738 0.655547 H\n0.493987 0.320738 0.844453 H\n0.506013 0.179262 0.344453 H\n0.993987 0.679262 0.155547 H\n0.250000 0.258385 0.417480 Pd\n0.250000 0.758385 0.082520 Pd\n0.750000 0.741615 0.582520 Pd\n0.750000 0.241615 0.917480 Pd\n",
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"volume": 486.89658368132706,
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{
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