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{
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{
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{
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"formula_full": "Rb2 Ga1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1520908",
"created_at": "2022-09-04T14:39:15.307990Z",
"structure_string": "Ba2 Nd1 V1 O6\n1.0\n0.000000 -4.250534 -4.250534\n4.250534 -0.000000 -4.250534\n4.250534 -4.250534 -0.000000\nBa Nd V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 V\n0.725713 0.274287 0.274287 O\n0.274287 0.725713 0.725713 O\n0.725713 0.274287 0.725713 O\n0.274287 0.725713 0.274287 O\n0.725713 0.725713 0.274287 O\n0.274287 0.274287 0.725713 O\n",
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"elements": [
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"O"
],
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"density": 6.117550760800306,
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"volume": 153.58912952178255,
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"formula_full": "Ba2 Nd1 V1 O6",
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"energy": -78.19176503,
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{
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"structure_string": "Li4 V8 O4 F20\n1.0\n5.205883 0.000000 0.000000\n0.000000 4.661921 0.000000\n0.000000 4.433207 17.072824\nLi V O F\n4 8 4 20\ndirect\n0.502481 0.611131 0.380545 Li\n0.018261 0.371404 0.617894 Li\n0.497519 0.611131 0.880545 Li\n0.981739 0.371404 0.117894 Li\n0.025768 0.696961 0.283657 V\n0.504537 0.965209 0.056681 V\n0.000098 0.047275 0.951469 V\n0.499271 0.282960 0.715913 V\n0.495463 0.965209 0.556681 V\n0.974232 0.696961 0.783657 V\n0.500729 0.282960 0.215913 V\n0.999902 0.047275 0.451469 V\n0.317635 0.471871 0.285707 O\n0.367633 0.144286 0.628884 O\n0.682365 0.471871 0.785707 O\n0.632367 0.144286 0.128884 O\n0.838634 0.054962 0.707300 F\n0.846365 0.388254 0.374582 F\n0.839721 0.745822 0.037635 F\n0.330950 0.822135 0.961518 F\n0.330344 0.260990 0.461751 F\n0.842404 0.195033 0.536378 F\n0.836294 0.860182 0.875957 F\n0.334301 0.614438 0.125215 F\n0.829150 0.527752 0.205775 F\n0.313566 0.939332 0.793141 F\n0.161366 0.054962 0.207300 F\n0.153635 0.388254 0.874582 F\n0.160279 0.745822 0.537635 F\n0.669050 0.822135 0.461518 F\n0.157596 0.195033 0.036378 F\n0.669656 0.260990 0.961751 F\n0.163706 0.860182 0.375957 F\n0.665699 0.614438 0.625215 F\n0.686434 0.939332 0.293141 F\n0.170850 0.527752 0.705775 F\n",
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"elements": [
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"density": 3.523729475884179,
"density_atomic": 0.08688360337812696,
"volume": 414.3474556795723,
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"formula_full": "Li4 V8 O4 F20",
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"spacegroup": 7
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{
"id": "mp-862969",
"created_at": "2022-09-04T14:39:15.135634Z",
"structure_string": "Pm1 Y1 Mg2\n1.0\n0.000000 3.832402 3.832402\n3.832402 0.000000 3.832402\n3.832402 3.832402 0.000000\nPm Y Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"density": 4.167242229720456,
"density_atomic": 0.03553176828424372,
"volume": 112.57531480001711,
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"formula_full": "Pm1 Y1 Mg2",
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{
"id": "mp-23216",
"created_at": "2022-09-04T14:39:15.148847Z",
"structure_string": "Sn4 Br16\n1.0\n7.624877 0.000000 0.000000\n0.000000 11.413881 0.000000\n0.000000 2.562564 11.170791\nSn Br\n4 16\ndirect\n0.077465 0.250151 0.132740 Sn\n0.577465 0.749849 0.367260 Sn\n0.922535 0.749849 0.867260 Sn\n0.422535 0.250151 0.632740 Sn\n0.924289 0.198252 0.960280 Br\n0.424289 0.801748 0.539720 Br\n0.075711 0.801748 0.039720 Br\n0.575711 0.198252 0.460280 Br\n0.422605 0.073275 0.803960 Br\n0.922605 0.926725 0.696040 Br\n0.577395 0.926725 0.196040 Br\n0.077395 0.073275 0.303960 Br\n0.116144 0.310811 0.576712 Br\n0.616144 0.689189 0.923288 Br\n0.883856 0.689189 0.423288 Br\n0.383856 0.310811 0.076712 Br\n0.578571 0.418231 0.692868 Br\n0.078571 0.581769 0.807132 Br\n0.421429 0.581769 0.307132 Br\n0.921429 0.418231 0.192868 Br\n",
"nsites": 20,
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"elements": [
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{
"id": "mp-1201446",
"created_at": "2022-09-04T14:39:15.158376Z",
"structure_string": "Na8 Hg4 S8 O28\n1.0\n9.875713 0.000000 0.000000\n0.000000 8.714625 0.000000\n0.000000 3.646730 8.971245\nNa Hg S O\n8 4 8 28\ndirect\n0.761254 0.184643 0.369079 Na\n0.738746 0.184643 0.869079 Na\n0.238746 0.815357 0.630921 Na\n0.261254 0.815357 0.130921 Na\n0.511735 0.486593 0.189590 Na\n0.988265 0.486593 0.689590 Na\n0.488265 0.513407 0.810410 Na\n0.011735 0.513407 0.310410 Na\n0.580436 0.787077 0.369475 Hg\n0.919564 0.787077 0.869475 Hg\n0.419564 0.212923 0.630525 Hg\n0.080436 0.212923 0.130525 Hg\n0.695951 0.507927 0.498941 S\n0.804049 0.507927 0.998941 S\n0.304049 0.492073 0.501059 S\n0.195951 0.492073 0.001059 S\n0.928117 0.947989 0.201757 S\n0.571883 0.947989 0.701757 S\n0.071883 0.052011 0.798243 S\n0.428117 0.052011 0.298243 S\n0.639954 0.400278 0.423035 O\n0.860046 0.400278 0.923035 O\n0.360046 0.599722 0.576965 O\n0.139954 0.599722 0.076965 O\n0.844039 0.441719 0.160533 O\n0.655961 0.441719 0.660533 O\n0.155961 0.558281 0.839467 O\n0.344039 0.558281 0.339467 O\n0.854247 0.969522 0.061858 O\n0.645753 0.969522 0.561858 O\n0.145753 0.030478 0.938142 O\n0.354247 0.030478 0.438142 O\n0.834488 0.942537 0.322684 O\n0.665512 0.942537 0.822684 O\n0.165512 0.057463 0.677316 O\n0.334488 0.057463 0.177316 O\n0.845238 0.521931 0.483226 O\n0.654762 0.521931 0.983226 O\n0.154762 0.478069 0.516774 O\n0.345238 0.478069 0.016774 O\n0.528249 0.187494 0.255735 O\n0.971751 0.187494 0.755735 O\n0.471751 0.812506 0.744265 O\n0.028249 0.812506 0.244265 O\n0.504636 0.770188 0.155723 O\n0.995364 0.770188 0.655723 O\n0.495364 0.229812 0.844277 O\n0.004636 0.229812 0.344277 O\n",
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"formula_full": "Na8 Hg4 S8 O28",
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{
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"structure_string": "Sr2 La1 Co1 O6\n1.0\n0.000000 4.168467 4.168467\n4.168467 0.000000 4.168467\n4.168467 4.168467 0.000000\nSr La Co O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Co\n0.772824 0.772824 0.227176 O\n0.227176 0.227176 0.772824 O\n0.227176 0.772824 0.772824 O\n0.772824 0.227176 0.227176 O\n0.772824 0.227176 0.772824 O\n0.227176 0.772824 0.227176 O\n",
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"energy": -69.72419857,
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{
"id": "mp-757068",
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"structure_string": "Li4 Cr1 Ni3 P4 O16\n1.0\n6.038901 0.000000 0.000000\n0.000000 4.742212 0.000000\n0.000000 0.087369 10.161225\nLi Cr Ni P O\n4 1 3 4 16\ndirect\n0.247741 0.006046 0.002163 Li\n0.752259 0.006046 0.002163 Li\n0.753839 0.498338 0.497761 Li\n0.246161 0.498338 0.497761 Li\n0.500000 0.958402 0.718948 Cr\n0.000000 0.018684 0.275894 Ni\n0.000000 0.480652 0.776966 Ni\n0.500000 0.520140 0.223483 Ni\n0.500000 0.082085 0.404923 P\n0.500000 0.417676 0.906413 P\n0.000000 0.585332 0.094125 P\n0.000000 0.915681 0.592790 P\n0.500000 0.197893 0.547713 O\n0.294810 0.222201 0.334793 O\n0.705190 0.222201 0.334793 O\n0.000000 0.239449 0.598523 O\n0.000000 0.261158 0.100851 O\n0.291833 0.285184 0.838909 O\n0.708167 0.285184 0.838909 O\n0.500000 0.302382 0.050739 O\n0.000000 0.704105 0.951369 O\n0.795823 0.724343 0.165969 O\n0.204177 0.724343 0.165969 O\n0.500000 0.742776 0.899053 O\n0.500000 0.757866 0.400910 O\n0.800361 0.771272 0.664238 O\n0.199639 0.771272 0.664238 O\n0.000000 0.800954 0.449631 O\n",
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{
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H\n0.725921 0.254241 0.454335 C\n0.606142 0.912741 0.336886 C\n0.478525 0.323512 0.607167 C\n0.393858 0.087259 0.663114 C\n0.363405 0.783714 0.976884 C\n0.724355 0.402841 0.092736 C\n0.568725 0.746835 0.198149 C\n0.863405 0.216286 0.523116 C\n0.275645 0.597159 0.907264 C\n0.431275 0.253165 0.801851 C\n0.068725 0.253165 0.301851 C\n0.021475 0.323512 0.107167 C\n0.224355 0.597159 0.407264 C\n0.978525 0.676488 0.892833 C\n0.774079 0.254241 0.954335 C\n0.931275 0.746835 0.698149 C\n0.775645 0.402841 0.592736 C\n0.893858 0.912741 0.836886 C\n0.274079 0.745759 0.545665 C\n0.636595 0.216286 0.023116 C\n0.225921 0.745759 0.045665 C\n0.521475 0.676488 0.392833 C\n0.106142 0.087259 0.163114 C\n0.136595 0.783714 0.476884 C\n0.455681 0.191562 0.699827 N\n0.044319 0.191562 0.199827 N\n0.296494 0.670372 0.004756 N\n0.703506 0.329628 0.995244 N\n0.203506 0.670372 0.504756 N\n0.955681 0.808438 0.800173 N\n0.796494 0.329628 0.495244 N\n0.544319 0.808438 0.300173 N\n",
"nsites": 192,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N",
"density": 0.9068687425307241,
"density_atomic": 0.10994698500417036,
"volume": 1746.2961807703714,
"volume_molar": 5.477313233984157,
"formula_full": "B40 H120 C24 N8",
"formula_reduced": "B5H15C3N",
"formula_anonymous": "AB3C5D15",
"energy": -993.64719224,
"energy_per_atom": -5.175245792916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -990.75919224,
"band_gap": 4.0901,
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"total_magnetization": 0.019143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.444000Z",
"spacegroup": 14
},
{
"id": "mp-1175837",
"created_at": "2022-09-04T14:39:15.315840Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.915708 0.000000 0.000000\n-1.646181 -6.242381 0.000000\n-1.906370 0.354484 -7.645823\nLi Mn Co O\n9 2 5 16\ndirect\n0.128550 0.618423 0.871222 Li\n0.742253 0.255318 0.754976 Li\n0.006298 0.498810 0.507841 Li\n0.622144 0.126800 0.378340 Li\n0.872998 0.380541 0.120151 Li\n0.498269 0.005978 0.990449 Li\n0.379498 0.874046 0.626578 Li\n0.251359 0.742978 0.250454 Li\n0.254269 0.255236 0.751968 Li\n0.998790 0.999494 0.995676 Mn\n0.127535 0.125363 0.378961 Mn\n0.620859 0.620684 0.873996 Co\n0.874729 0.873237 0.623941 Co\n0.494283 0.501141 0.506262 Co\n0.748449 0.747783 0.248940 Co\n0.380039 0.373676 0.118476 Co\n0.923556 0.699749 0.052259 O\n0.563936 0.330341 0.936940 O\n0.801357 0.572619 0.672857 O\n0.428868 0.194702 0.547437 O\n0.669862 0.449953 0.298653 O\n0.291681 0.073210 0.189284 O\n0.153214 0.939921 0.822140 O\n0.056218 0.822219 0.423228 O\n0.333660 0.569288 0.697741 O\n0.950892 0.162702 0.545100 O\n0.193886 0.424496 0.329499 O\n0.833428 0.047287 0.183410 O\n0.073278 0.301350 0.955151 O\n0.698487 0.931930 0.823468 O\n0.579351 0.801981 0.446186 O\n0.448007 0.678744 0.078409 O\n",
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"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.252134896015544,
"density_atomic": 0.11333622349730775,
"volume": 282.34574095156916,
"volume_molar": 5.313518109365144,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.16346133,
"energy_per_atom": -6.4426081665625,
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"is_magnetic": true,
"total_magnetization": 2.1556958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.618000Z",
"spacegroup": 1
}
]
}