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{
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{
"id": "mp-569100",
"created_at": "2022-09-04T14:39:48.248720Z",
"structure_string": "La3 Rh9\n1.0\n9.093384 -2.690025 0.000000\n9.093384 2.690025 0.000000\n8.297615 0.000000 4.590800\nLa Rh\n3 9\ndirect\n0.138501 0.138501 0.138501 La\n0.000000 0.000000 0.000000 La\n0.861499 0.861499 0.861499 La\n0.419454 0.419454 0.917398 Rh\n0.419454 0.917398 0.419454 Rh\n0.082602 0.580546 0.580546 Rh\n0.580546 0.580546 0.082602 Rh\n0.917398 0.419454 0.419454 Rh\n0.580546 0.082602 0.580546 Rh\n0.332382 0.332382 0.332382 Rh\n0.667618 0.667618 0.667618 Rh\n0.500000 0.500000 0.500000 Rh\n",
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{
"id": "mp-778194",
"created_at": "2022-09-04T14:39:48.324264Z",
"structure_string": "Ge4 N4 O2\n1.0\n2.705859 4.984155 0.000000\n-2.705859 4.984155 0.000000\n0.000000 3.168974 5.064531\nGe N O\n4 4 2\ndirect\n0.377031 0.548215 0.632816 Ge\n0.548215 0.377031 0.132816 Ge\n0.713277 0.863809 0.623900 Ge\n0.863809 0.713277 0.123900 Ge\n0.476726 0.258455 0.498460 N\n0.258455 0.476726 0.998460 N\n0.693188 0.646405 0.484069 N\n0.646405 0.693188 0.984069 N\n0.073689 0.849404 0.510754 O\n0.849404 0.073689 0.010754 O\n",
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"Ge",
"N",
"O"
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"volume": 136.60479106520586,
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"formula_full": "Ge4 N4 O2",
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},
{
"id": "mp-23008",
"created_at": "2022-09-04T14:39:48.325211Z",
"structure_string": "Pb2 Br2 F2\n1.0\n4.222418 0.000000 0.000000\n0.000000 4.222418 0.000000\n0.000000 0.000000 7.760534\nPb Br F\n2 2 2\ndirect\n0.000000 0.500000 0.807066 Pb\n0.500000 0.000000 0.192934 Pb\n0.500000 0.000000 0.647560 Br\n0.000000 0.500000 0.352440 Br\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"Br",
"F"
],
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"density": 7.34736775378373,
"density_atomic": 0.04336478483818198,
"volume": 138.36111541632968,
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"formula_full": "Pb2 Br2 F2",
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"formula_anonymous": "ABC",
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"total_magnetization": 9e-07,
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"updated_at": "2021-11-28T01:34:29.379000Z",
"spacegroup": 129
},
{
"id": "mp-1074468",
"created_at": "2022-09-04T14:39:48.356362Z",
"structure_string": "Mg16 Si12\n1.0\n6.555760 0.000000 0.000000\n-1.651396 6.783600 0.000000\n-0.365029 -2.381291 12.584849\nMg Si\n16 12\ndirect\n0.580515 0.012606 0.899910 Mg\n0.645188 0.537865 0.882697 Mg\n0.076160 0.851581 0.440837 Mg\n0.117604 0.524185 0.251145 Mg\n0.036859 0.901979 0.951394 Mg\n0.032788 0.297082 0.836844 Mg\n0.522790 0.818089 0.358804 Mg\n0.377557 0.226861 0.354607 Mg\n0.333780 0.875297 0.653285 Mg\n0.409797 0.419856 0.655412 Mg\n0.940278 0.871994 0.211219 Mg\n0.895198 0.209503 0.388112 Mg\n0.952220 0.467063 0.627533 Mg\n0.836690 0.848397 0.729058 Mg\n0.565427 0.487621 0.156316 Mg\n0.483243 0.951068 0.147334 Mg\n0.722359 0.037016 0.552337 Si\n0.257967 0.545716 0.474354 Si\n0.333816 0.265074 0.972890 Si\n0.932882 0.544841 0.049382 Si\n0.266204 0.673952 0.814072 Si\n0.649942 0.202930 0.725803 Si\n0.749598 0.523725 0.355198 Si\n0.197918 0.183626 0.137877 Si\n0.646367 0.655784 0.528398 Si\n0.081434 0.107847 0.621346 Si\n0.292812 0.614442 0.000441 Si\n0.843561 0.200837 0.087529 Si\n",
"nsites": 28,
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"elements": [
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"Si"
],
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"density": 2.1537644139130867,
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"volume": 559.669044530876,
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"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -88.10493251999999,
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"updated_at": "2021-11-28T01:34:25.516000Z",
"spacegroup": 1
},
{
"id": "mp-1185634",
"created_at": "2022-09-04T14:39:48.385663Z",
"structure_string": "Mg149 Si1\n1.0\n13.803199 -7.969378 0.000000\n-0.000082 15.938611 0.000000\n0.000000 0.000000 15.539113\nMg Si\n149 1\ndirect\n0.803886 0.001396 -0.000000 Mg\n0.197510 0.001393 -0.000000 Mg\n0.998603 0.196114 -0.000000 Mg\n0.197513 0.196119 -0.000000 Mg\n0.398936 0.199473 -0.000000 Mg\n0.800535 0.199466 -0.000000 Mg\n0.599884 0.199775 -0.000000 Mg\n0.198968 0.397936 -0.000000 Mg\n0.399465 0.399527 -0.000000 Mg\n0.000062 0.399537 -0.000000 Mg\n0.599884 0.400117 -0.000000 Mg\n0.800225 0.400117 -0.000000 Mg\n0.400161 0.599839 -0.000000 Mg\n0.199685 0.599843 -0.000000 Mg\n0.600472 0.600535 -0.000000 Mg\n0.000062 0.600524 -0.000000 Mg\n0.800526 0.601063 -0.000000 Mg\n0.400158 0.800317 -0.000000 Mg\n0.198969 0.801032 -0.000000 Mg\n0.602063 0.801031 -0.000000 Mg\n0.998605 0.802489 -0.000000 Mg\n0.803882 0.802487 -0.000000 Mg\n0.600463 0.999937 -0.000000 Mg\n0.399476 0.999937 -0.000000 Mg\n0.065243 0.130491 0.163710 Mg\n0.065248 0.934752 0.163711 Mg\n0.869509 0.934758 0.163710 Mg\n0.266000 0.332111 0.165496 Mg\n0.066111 0.332111 0.165496 Mg\n0.667888 0.734000 0.165496 Mg\n0.066115 0.734004 0.165497 Mg\n0.265996 0.933885 0.165498 Mg\n0.667888 0.933889 0.165496 Mg\n0.266385 0.532769 0.166243 Mg\n0.467231 0.733615 0.166243 Mg\n0.266387 0.733613 0.166242 Mg\n0.066654 0.533330 0.165951 Mg\n0.466675 0.533325 0.165958 Mg\n0.466670 0.933346 0.165952 Mg\n0.466751 0.133365 0.166197 Mg\n0.666611 0.133362 0.166201 Mg\n0.866638 0.333388 0.166202 Mg\n0.466753 0.333388 0.166200 Mg\n0.866634 0.533249 0.166197 Mg\n0.666612 0.533247 0.166200 Mg\n0.666666 0.333333 0.166512 Mg\n0.866112 0.133887 0.167151 Mg\n0.267775 0.133886 0.167149 Mg\n0.866114 0.732225 0.167149 Mg\n0.999999 0.000001 0.332514 Mg\n0.199021 0.999794 0.333175 Mg\n0.800775 0.999798 0.333176 Mg\n0.199023 0.199227 0.333174 Mg\n0.000201 0.199224 0.333176 Mg\n0.800772 0.800977 0.333174 Mg\n0.000205 0.800979 0.333175 Mg\n0.199941 0.399881 0.332585 Mg\n0.199937 0.800062 0.332585 Mg\n0.600118 0.800058 0.332585 Mg\n0.399676 0.999920 0.332912 Mg\n0.600249 0.999931 0.332912 Mg\n0.000071 0.399751 0.332912 Mg\n0.399681 0.399753 0.332913 Mg\n0.600247 0.600320 0.332913 Mg\n0.000080 0.600325 0.332912 Mg\n0.600011 0.200026 0.332699 Mg\n0.600010 0.399991 0.332694 Mg\n0.799975 0.399989 0.332699 Mg\n0.399903 0.199951 0.333023 Mg\n0.800051 0.199950 0.333028 Mg\n0.800049 0.600097 0.333024 Mg\n0.200088 0.600044 0.332669 Mg\n0.399961 0.600040 0.332668 Mg\n0.399957 0.799913 0.332669 Mg\n0.066374 0.132751 0.500000 Mg\n0.866982 0.133016 0.500000 Mg\n0.266036 0.133019 0.500000 Mg\n0.666406 0.132925 0.500000 Mg\n0.466524 0.132927 0.500000 Mg\n0.266477 0.332857 0.500000 Mg\n0.066387 0.332862 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.867075 0.333595 0.500000 Mg\n0.466519 0.333593 0.500000 Mg\n0.666406 0.533481 0.500000 Mg\n0.867074 0.533476 0.500000 Mg\n0.266253 0.532512 0.500000 Mg\n0.066449 0.533222 0.500000 Mg\n0.466778 0.533223 0.500000 Mg\n0.467487 0.733747 0.500000 Mg\n0.266252 0.733748 0.500000 Mg\n0.667143 0.733524 0.500000 Mg\n0.066387 0.733532 0.500000 Mg\n0.866981 0.733964 0.500000 Mg\n0.466779 0.933552 0.500000 Mg\n0.066376 0.933623 0.500000 Mg\n0.867249 0.933626 0.500000 Mg\n0.667138 0.933612 0.500000 Mg\n0.266467 0.933613 0.500000 Mg\n0.200088 0.600044 0.667330 Mg\n0.399961 0.600040 0.667331 Mg\n0.399957 0.799913 0.667330 Mg\n0.399903 0.199951 0.666976 Mg\n0.800051 0.199950 0.666971 Mg\n0.800049 0.600097 0.666975 Mg\n0.600011 0.200026 0.667301 Mg\n0.600010 0.399991 0.667306 Mg\n0.799975 0.399989 0.667301 Mg\n0.399676 0.999920 0.667087 Mg\n0.600249 0.999931 0.667087 Mg\n0.000071 0.399751 0.667087 Mg\n0.399681 0.399753 0.667086 Mg\n0.600247 0.600320 0.667086 Mg\n0.000080 0.600325 0.667087 Mg\n0.199941 0.399881 0.667415 Mg\n0.199937 0.800062 0.667415 Mg\n0.600118 0.800058 0.667415 Mg\n0.199021 0.999794 0.666825 Mg\n0.800775 0.999798 0.666824 Mg\n0.199023 0.199227 0.666826 Mg\n0.000201 0.199224 0.666824 Mg\n0.800772 0.800977 0.666826 Mg\n0.000205 0.800979 0.666825 Mg\n0.999999 0.000001 0.667486 Mg\n0.866112 0.133887 0.832849 Mg\n0.267775 0.133886 0.832851 Mg\n0.866114 0.732225 0.832851 Mg\n0.666666 0.333333 0.833487 Mg\n0.466751 0.133365 0.833803 Mg\n0.666611 0.133362 0.833799 Mg\n0.866638 0.333388 0.833798 Mg\n0.466753 0.333388 0.833800 Mg\n0.866634 0.533249 0.833803 Mg\n0.666612 0.533247 0.833800 Mg\n0.066654 0.533330 0.834048 Mg\n0.466675 0.533325 0.834041 Mg\n0.466670 0.933346 0.834047 Mg\n0.266385 0.532769 0.833756 Mg\n0.467231 0.733615 0.833756 Mg\n0.266387 0.733613 0.833757 Mg\n0.266000 0.332111 0.834504 Mg\n0.066111 0.332111 0.834504 Mg\n0.667888 0.734000 0.834504 Mg\n0.066115 0.734004 0.834503 Mg\n0.265996 0.933885 0.834502 Mg\n0.667888 0.933889 0.834504 Mg\n0.065243 0.130491 0.836290 Mg\n0.065248 0.934752 0.836289 Mg\n0.869509 0.934758 0.836290 Mg\n0.999999 0.000000 -0.000000 Si\n",
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"elements": [
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],
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"volume": 3418.6540557066173,
"volume_molar": 13.725077288806755,
"formula_full": "Mg149 Si1",
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"energy": -247.48608853,
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"spacegroup": 187
},
{
"id": "mp-706913",
"created_at": "2022-09-04T14:39:48.464172Z",
"structure_string": "Be2 H16 N4 O20\n1.0\n-5.859321 5.859321 3.148963\n5.859321 -5.859321 3.148963\n5.859321 5.859321 -3.148963\nBe H N O\n2 16 4 20\ndirect\n0.750000 0.250000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.223864 0.468664 0.035627 H\n0.026136 0.561762 0.744799 H\n0.433037 0.188238 0.964373 H\n0.816963 0.281336 0.255201 H\n0.531336 0.566963 0.755201 H\n0.718664 0.973864 0.535627 H\n0.811762 0.776136 0.244799 H\n0.438238 0.183037 0.464373 H\n0.356546 0.964703 0.334366 H\n0.893454 0.727821 0.108157 H\n0.630337 0.022179 0.665634 H\n0.619663 0.785297 0.891843 H\n0.035297 0.369663 0.391843 H\n0.214703 0.106546 0.834366 H\n0.977821 0.643454 0.608157 H\n0.272179 0.380337 0.165634 H\n0.125000 0.677863 0.052863 N\n0.625000 0.072137 0.947137 N\n0.322137 0.375000 0.447137 N\n0.927863 0.875000 0.552863 N\n0.125000 0.568747 0.943747 O\n0.625000 0.181253 0.056253 O\n0.431253 0.375000 0.556253 O\n0.818747 0.875000 0.443747 O\n0.186504 0.699282 0.197723 O\n0.063496 0.761219 0.012778 O\n0.501559 0.988781 0.802277 O\n0.748441 0.050718 0.987222 O\n0.300718 0.498441 0.487222 O\n0.949282 0.936504 0.697723 O\n0.011219 0.813496 0.512778 O\n0.238781 0.251559 0.302277 O\n0.328687 0.466616 0.084913 O\n0.921313 0.506226 0.637929 O\n0.381704 0.243774 0.915087 O\n0.868296 0.283384 0.362071 O\n0.533384 0.618296 0.862071 O\n0.716616 0.078687 0.584912 O\n0.756226 0.671313 0.137929 O\n0.493774 0.131704 0.415088 O\n",
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"elements": [
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"N",
"O"
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"formula_full": "Be2 H16 N4 O20",
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"spacegroup": 122
},
{
"id": "mp-15783",
"created_at": "2022-09-04T14:40:02.731252Z",
"structure_string": "K1 Sm1 S2\n1.0\n7.481983 -2.073038 0.000000\n7.481983 2.073038 0.000000\n6.907605 0.000000 3.544369\nK Sm S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sm\n0.735110 0.735110 0.735110 S\n0.264890 0.264890 0.264890 S\n",
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"formula_full": "K1 Sm1 S2",
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"spacegroup": 166
},
{
"id": "mp-1104129",
"created_at": "2022-09-04T14:40:02.800496Z",
"structure_string": "Sn1 Mo6 Se8\n1.0\n4.872396 -4.831126 0.000000\n4.872396 4.831126 0.000000\n0.082191 0.000000 6.860996\nSn Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.761832 0.577933 0.440873 Mo\n0.440873 0.761832 0.577933 Mo\n0.577933 0.440873 0.761832 Mo\n0.238168 0.422067 0.559127 Mo\n0.559127 0.238168 0.422067 Mo\n0.422067 0.559127 0.238168 Mo\n0.759925 0.759925 0.759925 Se\n0.240075 0.240075 0.240075 Se\n0.252714 0.622404 0.877061 Se\n0.877061 0.252714 0.622404 Se\n0.622404 0.877061 0.252714 Se\n0.747286 0.377596 0.122939 Se\n0.122939 0.747286 0.377596 Se\n0.377596 0.122939 0.747286 Se\n",
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"formula_full": "Sn1 Mo6 Se8",
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