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{
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{
"id": "mp-768098",
"created_at": "2022-09-04T14:44:19.866570Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n8.799966 -5.171615 -0.086945\n9.093188 5.142684 -0.073462\n-0.063272 0.010676 6.494546\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.002104 0.244104 0.484440 Na\n0.005033 0.240606 0.009282 Na\n0.494967 0.259394 0.990718 Na\n0.497896 0.255896 0.515560 Na\n0.504731 0.746293 0.032212 Na\n0.995269 0.753707 0.967788 Na\n0.284996 0.062684 0.746532 Ni\n0.215004 0.437316 0.253468 Ni\n0.778064 0.567473 0.745954 Ni\n0.721936 0.932527 0.254046 Ni\n0.356697 0.073071 0.248240 P\n0.143303 0.426929 0.751760 P\n0.855157 0.572388 0.249350 P\n0.644843 0.927612 0.750650 P\n0.820812 0.101906 0.247252 C\n0.315985 0.604535 0.253058 C\n0.679188 0.398094 0.752748 C\n0.184015 0.895465 0.746942 C\n0.098883 0.039291 0.738263 O\n0.266866 0.059782 0.062344 O\n0.268465 0.066002 0.433784 O\n0.139602 0.280657 0.752983 O\n0.021901 0.440158 0.240337 O\n0.478099 0.059842 0.759663 O\n0.360398 0.219343 0.247017 O\n0.233134 0.440218 0.937656 O\n0.231535 0.433998 0.566216 O\n0.676127 0.145781 0.252469 O\n0.172493 0.648268 0.249327 O\n0.401117 0.460709 0.261737 O\n0.630217 0.309705 0.758547 O\n0.132432 0.810233 0.752881 O\n0.869783 0.190295 0.241453 O\n0.367568 0.689767 0.247119 O\n0.595177 0.539988 0.751008 O\n0.823873 0.354219 0.747531 O\n0.327507 0.851732 0.750673 O\n0.765472 0.558050 0.063906 O\n0.776779 0.551893 0.435737 O\n0.641277 0.782595 0.754614 O\n0.523155 0.944089 0.240501 O\n0.976845 0.555911 0.759499 O\n0.858723 0.717405 0.245386 O\n0.723221 0.948107 0.564263 O\n0.734528 0.941950 0.936094 O\n0.904823 0.960012 0.248992 O\n",
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],
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"formula_full": "Na6 Ni4 P4 C4 O28",
"formula_reduced": "Na3Ni2P2(CO7)2",
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"spacegroup": 2
},
{
"id": "mp-27895",
"created_at": "2022-09-04T14:44:19.867280Z",
"structure_string": "Er4 Ni4 B16\n1.0\n-3.749276 3.749276 4.244250\n3.749276 -3.749276 4.244250\n3.749276 3.749276 -4.244250\nEr Ni B\n4 4 16\ndirect\n0.250000 0.750000 0.500000 Er\n0.750000 0.250000 0.500000 Er\n0.796622 0.796622 0.000000 Er\n0.203378 0.203378 0.000000 Er\n0.500000 0.728441 0.228441 Ni\n0.728441 0.500000 0.228441 Ni\n0.271559 0.500000 0.771559 Ni\n0.500000 0.271559 0.771559 Ni\n0.113708 0.113708 0.533615 B\n0.580093 0.580093 0.466385 B\n0.886292 0.886292 0.466385 B\n0.580093 0.113708 0.000000 B\n0.113708 0.580093 0.000000 B\n0.886292 0.419907 0.000000 B\n0.419907 0.886292 0.000000 B\n0.419907 0.419907 0.533615 B\n0.111490 0.275633 0.387123 B\n0.275633 0.888510 0.164143 B\n0.724367 0.111490 0.835857 B\n0.111490 0.724367 0.835857 B\n0.888510 0.275633 0.164143 B\n0.888510 0.724367 0.612877 B\n0.724367 0.888510 0.612877 B\n0.275633 0.111490 0.387123 B\n",
"nsites": 24,
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"elements": [
"Er",
"Ni",
"B"
],
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"density": 7.492427757835855,
"density_atomic": 0.10056699407736071,
"volume": 238.64688628893597,
"volume_molar": 5.988188088198695,
"formula_full": "Er4 Ni4 B16",
"formula_reduced": "ErNiB4",
"formula_anonymous": "ABC4",
"energy": -162.1181911,
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"updated_at": "2021-11-28T01:36:35.846000Z",
"spacegroup": 139
},
{
"id": "mp-1094273",
"created_at": "2022-09-04T14:44:19.869875Z",
"structure_string": "Mg5 Ti1\n1.0\n5.491610 -2.691093 0.000000\n5.491610 2.691093 0.000000\n4.172875 0.000000 4.470669\nMg Ti\n5 1\ndirect\n0.000000 0.659873 0.340127 Mg\n0.165138 0.165138 0.165138 Mg\n0.340127 0.000000 0.659873 Mg\n0.659873 0.340127 0.000000 Mg\n0.834862 0.834862 0.834862 Mg\n0.500000 0.500000 0.500000 Ti\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:28.316000Z",
"spacegroup": 155
},
{
"id": "mp-1176475",
"created_at": "2022-09-04T14:44:19.871984Z",
"structure_string": "Mn3 Fe2 Sb1 P6 O24\n1.0\n7.419808 -4.361570 0.000000\n7.419808 4.361570 0.000000\n4.855955 0.000000 7.106092\nMn Fe Sb P O\n3 2 1 6 24\ndirect\n0.145112 0.145112 0.145112 Mn\n0.355369 0.355369 0.355369 Mn\n0.642675 0.642675 0.642675 Mn\n0.005936 0.005936 0.005936 Fe\n0.499070 0.499070 0.499070 Fe\n0.857031 0.857031 0.857031 Sb\n0.453962 0.747382 0.045739 P\n0.542303 0.252765 0.952218 P\n0.952218 0.542303 0.252765 P\n0.252765 0.952218 0.542303 P\n0.747382 0.045739 0.453962 P\n0.045739 0.453962 0.747382 P\n0.310096 0.105920 0.516372 O\n0.516372 0.310096 0.105920 O\n0.911495 0.057758 0.262484 O\n0.105920 0.516372 0.310096 O\n0.815936 0.006646 0.613210 O\n0.592993 0.240076 0.444414 O\n0.057758 0.262484 0.911495 O\n0.240076 0.444414 0.592993 O\n0.390414 0.186417 0.986091 O\n0.444414 0.592993 0.240076 O\n0.744424 0.085453 0.936967 O\n0.986091 0.390414 0.186417 O\n0.006646 0.613210 0.815936 O\n0.262484 0.911495 0.057758 O\n0.565404 0.405669 0.754106 O\n0.613210 0.815936 0.006646 O\n0.754106 0.565404 0.405669 O\n0.936967 0.744424 0.085453 O\n0.405669 0.754106 0.565404 O\n0.186417 0.986091 0.390414 O\n0.888132 0.493799 0.686162 O\n0.085453 0.936967 0.744424 O\n0.493799 0.686162 0.888132 O\n0.686162 0.888132 0.493799 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Fe-Mn-O-P-Sb",
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"density_atomic": 0.07827195204845412,
"volume": 459.93486884949874,
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"formula_full": "Mn3 Fe2 Sb1 P6 O24",
"formula_reduced": "Mn3Fe2Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.93155443,
"energy_per_atom": -7.886987623055556,
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"updated_at": "2021-11-28T01:36:36.686000Z",
"spacegroup": 146
},
{
"id": "mp-1215048",
"created_at": "2022-09-04T14:44:19.893257Z",
"structure_string": "Al4 H40 C12 N24 O4 F20\n1.0\n7.724515 0.000000 -1.879288\n0.000000 8.781172 0.000000\n0.345867 0.000000 13.751974\nAl H C N O F\n4 40 12 24 4 20\ndirect\n0.209368 0.221250 0.302510 Al\n0.790632 0.778750 0.697490 Al\n0.790632 0.721250 0.197490 Al\n0.209368 0.278750 0.802510 Al\n0.196723 0.074570 0.102757 H\n0.803277 0.925430 0.897243 H\n0.803277 0.574570 0.397243 H\n0.196723 0.425430 0.602757 H\n0.571803 0.384879 0.210175 H\n0.428197 0.615121 0.789825 H\n0.428197 0.884879 0.289825 H\n0.571803 0.115121 0.710175 H\n0.061848 0.828094 0.146248 H\n0.938152 0.171906 0.853752 H\n0.938152 0.328094 0.353752 H\n0.061848 0.671906 0.646248 H\n0.132873 0.533028 0.127987 H\n0.867127 0.466972 0.872013 H\n0.867127 0.033028 0.372013 H\n0.132873 0.966972 0.627987 H\n0.660647 0.015044 0.119452 H\n0.339353 0.984956 0.880548 H\n0.339353 0.515044 0.380548 H\n0.660647 0.484956 0.619452 H\n0.261789 0.139858 0.997758 H\n0.738211 0.860142 0.002242 H\n0.738211 0.639858 0.502242 H\n0.261789 0.360142 0.497758 H\n0.532437 0.188177 0.221777 H\n0.467563 0.811823 0.778223 H\n0.467563 0.688177 0.278223 H\n0.532437 0.311823 0.721777 H\n0.003678 0.555028 0.726599 H\n0.996322 0.444972 0.273401 H\n0.996322 0.055028 0.773401 H\n0.003678 0.944972 0.226599 H\n0.680478 0.482658 0.081440 H\n0.319522 0.517342 0.918560 H\n0.319522 0.982658 0.418560 H\n0.680478 0.017342 0.581440 H\n0.212658 0.418895 0.042211 H\n0.787342 0.581105 0.957789 H\n0.787342 0.918895 0.457789 H\n0.212658 0.081105 0.542211 H\n0.240794 0.647300 0.027668 C\n0.759206 0.352700 0.972332 C\n0.759206 0.147300 0.472332 C\n0.240794 0.852700 0.527668 C\n0.260614 0.593681 0.511248 C\n0.739386 0.406319 0.488752 C\n0.739386 0.093681 0.988752 C\n0.260614 0.906319 0.011248 C\n0.647757 0.252905 0.107084 C\n0.352243 0.747095 0.892916 C\n0.352243 0.752905 0.392916 C\n0.647757 0.247095 0.607084 C\n0.688594 0.373378 0.054858 N\n0.311406 0.626622 0.945142 N\n0.311406 0.873378 0.445142 N\n0.688594 0.126622 0.554858 N\n0.217557 0.786890 0.061885 N\n0.782443 0.213110 0.938115 N\n0.782443 0.286890 0.438115 N\n0.217557 0.713110 0.561885 N\n0.674434 0.112167 0.073728 N\n0.325566 0.887833 0.926272 N\n0.325566 0.612167 0.426272 N\n0.674434 0.387833 0.573728 N\n0.243049 0.047025 0.040641 N\n0.756951 0.952975 0.959359 N\n0.756951 0.547025 0.459359 N\n0.243049 0.452975 0.540641 N\n0.584342 0.274641 0.186965 N\n0.415658 0.725359 0.813035 N\n0.415658 0.774641 0.313035 N\n0.584342 0.225359 0.686965 N\n0.198610 0.524077 0.071709 N\n0.801390 0.475923 0.928291 N\n0.801390 0.024077 0.428291 N\n0.198610 0.975923 0.571709 N\n0.036206 0.364920 0.326126 O\n0.963794 0.635080 0.673874 O\n0.963794 0.864920 0.173874 O\n0.036206 0.135080 0.826126 O\n0.379761 0.086836 0.289866 F\n0.620239 0.913164 0.710134 F\n0.620239 0.586836 0.210134 F\n0.379761 0.413164 0.789866 F\n0.354768 0.385734 0.314112 F\n0.645232 0.614266 0.685888 F\n0.645232 0.885734 0.185888 F\n0.354768 0.114266 0.814112 F\n0.143623 0.240098 0.170949 F\n0.856377 0.759902 0.829051 F\n0.856377 0.740098 0.329051 F\n0.143623 0.259902 0.670949 F\n0.276825 0.193635 0.439871 F\n0.723175 0.806365 0.560129 F\n0.723175 0.693635 0.060129 F\n0.276825 0.306365 0.939871 F\n0.051708 0.067228 0.305315 F\n0.948292 0.932772 0.694685 F\n0.948292 0.567228 0.194685 F\n0.051708 0.432772 0.805315 F\n",
"nsites": 104,
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],
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"density": 1.8976137897630734,
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"volume": 938.5080696267931,
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"formula_full": "Al4 H40 C12 N24 O4 F20",
"formula_reduced": "AlH10C3N6OF5",
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"energy": -651.13047051,
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"spacegroup": 14
},
{
"id": "mp-774310",
"created_at": "2022-09-04T14:44:19.902007Z",
"structure_string": "Li10 Cr2 Fe3 Co3 O16\n1.0\n2.983434 5.162096 0.000000\n-2.983434 5.162096 0.000000\n0.000000 0.030424 9.834128\nLi Cr Fe Co O\n10 2 3 3 16\ndirect\n0.382286 0.797801 0.049066 Li\n0.797801 0.382286 0.049066 Li\n0.654735 0.654735 0.268023 Li\n0.992250 0.992250 0.975063 Li\n0.988282 0.988282 0.479930 Li\n0.798860 0.798860 0.049930 Li\n0.182823 0.182823 0.552050 Li\n0.593541 0.191488 0.546951 Li\n0.191488 0.593541 0.546951 Li\n0.321017 0.321017 0.768232 Li\n0.321690 0.321690 0.021931 Cr\n0.653618 0.653618 0.525235 Cr\n0.822375 0.822375 0.777868 Fe\n0.157212 0.649546 0.279842 Fe\n0.649546 0.157212 0.279842 Fe\n0.332535 0.815141 0.781710 Co\n0.156266 0.156266 0.281161 Co\n0.815141 0.332535 0.781710 Co\n0.320934 0.812191 0.406251 O\n0.500695 0.500695 0.653624 O\n0.660041 0.660041 0.897911 O\n0.509104 0.966038 0.652800 O\n0.991460 0.991460 0.671763 O\n0.983475 0.983475 0.168196 O\n0.812191 0.320934 0.406251 O\n0.966038 0.509104 0.652800 O\n0.159466 0.159466 0.905196 O\n0.821480 0.821480 0.399008 O\n0.012214 0.483393 0.153483 O\n0.483393 0.012214 0.153483 O\n0.325265 0.325265 0.398211 O\n0.152179 0.655304 0.902794 O\n0.478718 0.478718 0.154876 O\n0.655304 0.152179 0.902794 O\n",
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"formula_full": "Li10 Cr2 Fe3 Co3 O16",
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},
{
"id": "mp-1102833",
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"structure_string": "Sb4 Os4 S4\n1.0\n0.000000 -6.194540 0.000000\n-5.841389 0.000000 2.316731\n-0.004494 0.000000 -6.287269\nSb Os S\n4 4 4\ndirect\n0.129861 0.851238 0.128366 Sb\n0.629861 0.148762 0.371634 Sb\n0.870139 0.148762 0.871634 Sb\n0.370139 0.851238 0.628366 Sb\n0.513738 0.703814 0.197969 Os\n0.013738 0.296186 0.302031 Os\n0.486262 0.296186 0.802031 Os\n0.986262 0.703814 0.697969 Os\n0.866328 0.646235 0.320223 S\n0.366328 0.353765 0.179777 S\n0.133672 0.353765 0.679777 S\n0.633672 0.646235 0.820223 S\n",
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],
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"volume": 227.567548364984,
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"formula_full": "Sb4 Os4 S4",
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},
{
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