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{
"id": "mp-1095861",
"created_at": "2022-09-04T14:42:17.092292Z",
"structure_string": "Hf2 Ir1 Os1\n1.0\n-4.773553 5.493590 7.819510\n4.773553 -5.493590 7.819510\n4.773553 5.493590 -7.819510\nHf Ir Os\n2 1 1\ndirect\n0.000000 0.246980 0.246980 Hf\n0.000000 0.753020 0.753020 Hf\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Os\n",
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{
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"elements": [
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],
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{
"id": "mp-1214361",
"created_at": "2022-09-04T14:42:17.104541Z",
"structure_string": "Ca4 Mn6 Si6 H6 O28\n1.0\n6.202882 0.000000 0.000000\n0.000000 9.083094 0.000000\n0.000000 3.774280 9.643896\nCa Mn Si H O\n4 6 6 6 28\ndirect\n0.250000 0.204301 0.179904 Ca\n0.750000 0.795699 0.820096 Ca\n0.250000 0.330018 0.812620 Ca\n0.750000 0.669982 0.187380 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.663979 0.004778 Si\n0.750000 0.336021 0.995222 Si\n0.250000 0.707463 0.698598 Si\n0.750000 0.292537 0.301402 Si\n0.250000 0.806732 0.311804 Si\n0.750000 0.193268 0.688196 Si\n0.250000 0.084679 0.662886 H\n0.750000 0.915321 0.337114 H\n0.250000 0.491848 0.236901 H\n0.750000 0.508152 0.763099 H\n0.250000 0.291175 0.485880 H\n0.750000 0.708825 0.514120 H\n0.250000 0.060978 0.883144 O\n0.750000 0.939022 0.116856 O\n0.465212 0.693099 0.336205 O\n0.534788 0.306901 0.663795 O\n0.965212 0.306901 0.663795 O\n0.034788 0.693099 0.336205 O\n0.250000 0.491174 0.141231 O\n0.750000 0.508826 0.858769 O\n0.469438 0.816158 0.668183 O\n0.530562 0.183842 0.331817 O\n0.969438 0.183842 0.331817 O\n0.030562 0.816158 0.668183 O\n0.250000 0.914013 0.409242 O\n0.750000 0.085987 0.590758 O\n0.250000 0.945608 0.153582 O\n0.750000 0.054392 0.846418 O\n0.250000 0.574186 0.627305 O\n0.750000 0.425814 0.372695 O\n0.250000 0.602613 0.870637 O\n0.750000 0.397387 0.129363 O\n0.250000 0.105189 0.562673 O\n0.750000 0.894811 0.437327 O\n0.477129 0.757676 0.003776 O\n0.522871 0.242324 0.996224 O\n0.977129 0.242324 0.996224 O\n0.022871 0.757676 0.003776 O\n0.250000 0.411511 0.436753 O\n0.750000 0.588489 0.563247 O\n",
"nsites": 50,
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"elements": [
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"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 3.399875919799757,
"density_atomic": 0.09202168003390254,
"volume": 543.3502190090319,
"volume_molar": 6.544263001698436,
"formula_full": "Ca4 Mn6 Si6 H6 O28",
"formula_reduced": "Ca2Mn3Si3H3O14",
"formula_anonymous": "A2B3C3D3E14",
"energy": -384.63915786,
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"spacegroup": 11
},
{
"id": "mp-1247841",
"created_at": "2022-09-04T14:42:17.093134Z",
"structure_string": "Ag7 P1 Se6\n1.0\n24.171598 2.679475 17.301880\n10.311375 23.984696 17.947361\n0.412701 0.987343 33.999971\nAg P Se\n7 1 6\ndirect\n0.270281 0.791274 0.270491 Ag\n0.540907 0.266101 0.266115 Ag\n0.369748 0.370207 0.890052 Ag\n0.541464 0.926404 0.266061 Ag\n0.805903 0.654339 0.269851 Ag\n0.926712 0.266498 0.540676 Ag\n0.911855 0.555138 0.266673 Ag\n0.750023 0.750247 0.749874 P\n0.311105 0.229750 0.229705 Se\n0.500020 0.500281 0.499904 Se\n0.394980 0.868361 0.868334 Se\n0.868426 0.868233 0.394642 Se\n0.868447 0.394406 0.868555 Se\n0.868329 0.867962 0.868666 Se\n",
"nsites": 14,
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"elements": [
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"P",
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],
"chemical_system": "Ag-P-Se",
"density": 0.11388907750999028,
"density_atomic": 0.0007621765129591865,
"volume": 18368.44846562424,
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"formula_full": "Ag7 P1 Se6",
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"formula_anonymous": "AB6C7",
"energy": -14.18568429,
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"updated_at": "2021-11-28T01:35:46.690000Z",
"spacegroup": 1
},
{
"id": "mp-684493",
"created_at": "2022-09-04T14:42:17.098307Z",
"structure_string": "Li4 Sn8 P12 O40\n1.0\n7.849136 0.000000 0.000000\n0.000000 10.308065 0.000000\n0.000000 2.456834 12.060945\nLi Sn P O\n4 8 12 40\ndirect\n0.153938 0.382684 0.159921 Li\n0.653938 0.117316 0.840079 Li\n0.346062 0.882684 0.159921 Li\n0.846062 0.617316 0.840079 Li\n0.492820 0.432663 0.872081 Sn\n0.992820 0.067337 0.127919 Sn\n0.507180 0.567337 0.127919 Sn\n0.007180 0.932663 0.872081 Sn\n0.894461 0.197161 0.424737 Sn\n0.394461 0.302839 0.575263 Sn\n0.105539 0.802839 0.575263 Sn\n0.605539 0.697161 0.424737 Sn\n0.936063 0.574414 0.267597 P\n0.563937 0.074414 0.267597 P\n0.094740 0.698498 0.054536 P\n0.708770 0.468584 0.651348 P\n0.905260 0.301502 0.945464 P\n0.063937 0.425586 0.732403 P\n0.208770 0.031416 0.348652 P\n0.436063 0.925586 0.732403 P\n0.791230 0.968584 0.651348 P\n0.291230 0.531416 0.348652 P\n0.405260 0.198498 0.054536 P\n0.594740 0.801502 0.945464 P\n0.812098 0.990815 0.525258 O\n0.069647 0.136228 0.295385 O\n0.704112 0.587922 0.704674 O\n0.350514 0.334830 0.070942 O\n0.562897 0.151090 0.139902 O\n0.887190 0.387020 0.680331 O\n0.228729 0.587912 0.083545 O\n0.795888 0.087922 0.704674 O\n0.576897 0.928460 0.270359 O\n0.187902 0.009185 0.474742 O\n0.771271 0.412088 0.916455 O\n0.295888 0.412078 0.295326 O\n0.298997 0.854630 0.680777 O\n0.112810 0.612980 0.319669 O\n0.701003 0.145370 0.319223 O\n0.387190 0.112980 0.319669 O\n0.798997 0.645370 0.319223 O\n0.149486 0.834830 0.070942 O\n0.062897 0.348910 0.860098 O\n0.201003 0.354630 0.680777 O\n0.923103 0.428460 0.270359 O\n0.204112 0.912078 0.295326 O\n0.612810 0.887020 0.680331 O\n0.437103 0.848910 0.860098 O\n0.983956 0.290472 0.061865 O\n0.516044 0.790472 0.061865 O\n0.937103 0.651090 0.139902 O\n0.076897 0.571540 0.729641 O\n0.271271 0.087912 0.083545 O\n0.687902 0.490815 0.525258 O\n0.423103 0.071540 0.729641 O\n0.569647 0.363772 0.704615 O\n0.016044 0.709528 0.938135 O\n0.312098 0.509185 0.474742 O\n0.649486 0.665170 0.929058 O\n0.930353 0.863772 0.704615 O\n0.483956 0.209528 0.938135 O\n0.430353 0.636228 0.295385 O\n0.850514 0.165170 0.929058 O\n0.728729 0.912088 0.916455 O\n",
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"density_atomic": 0.06558426178213604,
"volume": 975.8438726138477,
"volume_molar": 9.182295563537656,
"formula_full": "Li4 Sn8 P12 O40",
"formula_reduced": "LiSn2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -458.00529059,
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"spacegroup": 14
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{
"id": "mp-1234413",
"created_at": "2022-09-04T14:42:19.637956Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.382983 4.453917 -3.116541\n4.717038 4.789670 -3.116929\n-0.164243 -4.669425 -3.189976\nMg Fe O F\n1 8 14 2\ndirect\n0.814871 0.106942 0.617462 Mg\n0.679201 0.379878 0.389544 Fe\n0.502574 0.982294 0.972457 Fe\n0.241366 0.247674 0.522054 Fe\n0.749066 0.751376 0.469647 Fe\n0.497383 0.494888 0.948564 Fe\n0.989769 0.985472 0.059261 Fe\n0.251610 0.743219 0.511903 Fe\n0.031161 0.480925 0.050609 Fe\n0.949365 0.186453 0.390838 O\n0.983544 0.227557 0.940739 O\n0.537226 0.247334 0.077398 O\n0.323818 0.007558 0.656050 O\n0.554426 0.310446 0.620007 O\n0.778936 0.527203 0.172121 O\n0.730691 0.942571 0.809083 O\n0.225533 0.432651 0.845487 O\n0.493731 0.633457 0.352048 O\n0.672515 0.934912 0.279473 O\n0.187686 0.478199 0.384521 O\n0.426032 0.727245 0.836267 O\n0.076648 0.755223 0.181674 O\n0.016207 0.845581 0.657606 O\n0.832605 0.551540 0.695279 F\n0.278108 0.047178 0.190858 F\n",
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"formula_full": "Mg1 Fe8 O14 F2",
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{
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"structure_string": "Ba4 Cu8 P8\n1.0\n5.364847 0.000000 0.000000\n2.682424 11.939223 0.000000\n2.682424 0.000000 11.108456\nBa Cu P\n4 8 8\ndirect\n0.375000 0.250000 0.250000 Ba\n0.375000 0.750000 0.250000 Ba\n0.375000 0.250000 0.750000 Ba\n0.875000 0.750000 0.750000 Ba\n0.026189 0.275305 0.049519 Cu\n0.924292 0.724695 0.049519 Cu\n0.698506 0.275305 0.950481 Cu\n0.723811 0.224695 0.450481 Cu\n0.351013 0.724695 0.950481 Cu\n0.825708 0.775305 0.450481 Cu\n0.051494 0.224695 0.549519 Cu\n0.398987 0.775305 0.549519 Cu\n0.774698 0.562733 0.086915 P\n0.138387 0.437267 0.086915 P\n0.662569 0.562733 0.913085 P\n0.975302 0.937267 0.413085 P\n0.424345 0.437267 0.913085 P\n0.611613 0.062733 0.413085 P\n0.087431 0.937267 0.586915 P\n0.325655 0.062733 0.586915 P\n",
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{
"id": "mp-1233692",
"created_at": "2022-09-04T14:42:19.825922Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.843809 0.247456 1.607461\n0.149762 7.846283 1.607461\n0.311684 0.315590 10.498644\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.006817 0.472030 0.046485 Ba\n0.527969 0.993183 0.453516 Ba\n0.096273 0.903727 0.750000 Mg\n0.986714 0.989825 0.482083 Mo\n0.010174 0.013286 0.017917 Mo\n0.445517 0.554484 0.250000 Mo\n0.547572 0.452429 0.750000 Mo\n0.798811 0.721950 0.282188 P\n0.278051 0.201190 0.217813 P\n0.199735 0.271069 0.726602 P\n0.728931 0.800265 0.773399 P\n0.727929 0.363499 0.438776 P\n0.636501 0.272072 0.061224 P\n0.255851 0.628559 0.557957 P\n0.371441 0.744150 0.942043 P\n0.926834 0.762115 0.146604 O\n0.237885 0.073167 0.353395 O\n0.073899 0.257627 0.862610 O\n0.742372 0.926101 0.637390 O\n0.610000 0.741103 0.269187 O\n0.258896 0.390000 0.230814 O\n0.387595 0.266845 0.732905 O\n0.733155 0.612405 0.767095 O\n0.823557 0.819376 0.383002 O\n0.180625 0.176442 0.116997 O\n0.170547 0.134278 0.653630 O\n0.865722 0.829453 0.846369 O\n0.840738 0.515388 0.329742 O\n0.484612 0.159262 0.170259 O\n0.357709 0.731835 0.089746 O\n0.268165 0.642292 0.410254 O\n0.618083 0.275068 0.920536 O\n0.724931 0.381918 0.579464 O\n0.366675 0.573571 0.899102 O\n0.426429 0.633324 0.600897 O\n0.628575 0.450872 0.096226 O\n0.152977 0.460743 0.641849 O\n0.215913 0.858619 0.900155 O\n0.141381 0.784087 0.599845 O\n0.799894 0.177172 0.097132 O\n0.822827 0.200106 0.402867 O\n0.539257 0.847023 0.858151 O\n0.549128 0.371425 0.403773 O\n",
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{
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"structure_string": "Co2 C2 O6\n1.0\n-4.709552 -0.000190 0.000146\n0.000260 2.719334 -5.033493\n2.354615 -4.078604 0.000096\nCo C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.749988 0.249954 0.499965 C\n0.250012 0.750046 0.500035 C\n0.474326 0.249971 0.499948 O\n0.525674 0.750029 0.500052 O\n0.750012 0.249949 0.224331 O\n0.025618 0.249965 0.775615 O\n0.249988 0.750051 0.775669 O\n0.974382 0.750035 0.224385 O\n",
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"volume": 96.6854224092678,
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"formula_full": "Co2 C2 O6",
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