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{
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"results": [
{
"id": "mp-1246441",
"created_at": "2022-09-04T14:44:06.344848Z",
"structure_string": "Ru8 Pb12 N16\n1.0\n6.625746 0.000000 0.000000\n0.000000 10.240288 0.000000\n0.000000 0.000000 10.134154\nRu Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.764422 Ru\n0.750000 0.000000 0.735578 Ru\n0.250000 0.500000 0.235578 Ru\n0.250000 0.000000 0.264422 Ru\n0.799698 0.250000 0.750000 Ru\n0.700302 0.750000 0.750000 Ru\n0.200302 0.750000 0.250000 Ru\n0.299698 0.250000 0.250000 Ru\n0.811664 0.156365 0.388107 Pb\n0.688336 0.843635 0.388107 Pb\n0.811664 0.343635 0.111893 Pb\n0.688336 0.656365 0.111893 Pb\n0.188336 0.843635 0.611893 Pb\n0.311664 0.156365 0.611893 Pb\n0.188336 0.656365 0.888107 Pb\n0.311664 0.343635 0.888107 Pb\n0.750000 0.500000 0.420853 Pb\n0.750000 0.000000 0.079147 Pb\n0.250000 0.500000 0.579147 Pb\n0.250000 0.000000 0.920853 Pb\n0.917058 0.398046 0.653554 N\n0.582942 0.601954 0.653554 N\n0.917058 0.101954 0.846446 N\n0.582942 0.898046 0.846446 N\n0.082942 0.601954 0.346446 N\n0.417058 0.398046 0.346446 N\n0.082942 0.898046 0.153554 N\n0.417058 0.101954 0.153554 N\n0.673571 0.354559 0.890854 N\n0.826429 0.645441 0.890854 N\n0.673571 0.145441 0.609146 N\n0.826429 0.854559 0.609146 N\n0.326429 0.645441 0.109146 N\n0.173571 0.354559 0.109146 N\n0.326429 0.854559 0.390854 N\n0.173571 0.145441 0.390854 N\n",
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"elements": [
"Ru",
"Pb",
"N"
],
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"density": 8.498498537210233,
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"volume": 687.597760710907,
"volume_molar": 11.50225139239411,
"formula_full": "Ru8 Pb12 N16",
"formula_reduced": "Ru2Pb3N4",
"formula_anonymous": "A2B3C4",
"energy": -238.75791074,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:30.664000Z",
"spacegroup": 52
},
{
"id": "mp-1031460",
"created_at": "2022-09-04T14:46:12.514564Z",
"structure_string": "Mg6 Si1 Sn1 O8\n1.0\n8.814048 -0.000000 0.000000\n0.000000 4.512899 0.000000\n0.000000 0.000000 4.512899\nMg Si Sn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258928 0.000000 0.500000 Mg\n0.741072 -0.000000 0.500000 Mg\n0.258928 0.500000 0.000000 Mg\n0.741072 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Si\n0.000000 0.000000 -0.000000 Sn\n0.273796 -0.000000 0.000000 O\n0.726204 0.000000 -0.000000 O\n0.252458 0.500000 0.500000 O\n0.747542 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.890927153915284,
"density_atomic": 0.0891319367435089,
"volume": 179.50917016470206,
"volume_molar": 6.756434315266425,
"formula_full": "Mg6 Si1 Sn1 O8",
"formula_reduced": "Mg6SiSnO8",
"formula_anonymous": "ABC6D8",
"energy": -96.39924942,
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"updated_at": "2021-11-28T01:37:24.367000Z",
"spacegroup": 123
},
{
"id": "mp-766458",
"created_at": "2022-09-04T14:44:16.495084Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n11.324906 0.000000 0.000000\n0.000000 5.275856 0.000000\n0.000000 0.142850 5.959250\nLi Fe Si O\n4 4 4 16\ndirect\n0.670592 0.055660 0.243859 Li\n0.170592 0.944340 0.756141 Li\n0.328992 0.568837 0.221059 Li\n0.828992 0.431163 0.778941 Li\n0.423423 0.079118 0.995404 Fe\n0.923423 0.920882 0.004596 Fe\n0.076973 0.568724 0.487930 Fe\n0.576973 0.431276 0.512070 Fe\n0.916979 0.070520 0.500477 Si\n0.416979 0.929480 0.499523 Si\n0.583385 0.573236 0.008399 Si\n0.083385 0.426764 0.991601 Si\n0.065008 0.117183 0.973972 O\n0.545135 0.077224 0.499113 O\n0.842340 0.009744 0.734571 O\n0.341287 0.001878 0.725416 O\n0.841287 0.998122 0.274584 O\n0.342340 0.990256 0.265429 O\n0.045135 0.922776 0.500887 O\n0.565008 0.882817 0.026028 O\n0.436990 0.619345 0.490994 O\n0.156096 0.539876 0.770797 O\n0.951684 0.564772 0.994230 O\n0.659162 0.502933 0.781705 O\n0.159162 0.497067 0.218295 O\n0.451684 0.435228 0.005770 O\n0.656096 0.460124 0.229203 O\n0.936990 0.380655 0.509006 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.889047743326988,
"density_atomic": 0.07863916381693672,
"volume": 356.0566852564824,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.778557,
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"energy_uncorrected": -191.762557,
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"updated_at": "2021-11-28T01:36:35.618000Z",
"spacegroup": 4
},
{
"id": "mp-554804",
"created_at": "2022-09-04T14:44:24.867537Z",
"structure_string": "Li16 Mn8 P16 O56\n1.0\n9.951082 0.000000 0.000000\n0.000000 10.006704 0.000000\n0.000000 2.455773 11.058488\nLi Mn P O\n16 8 16 56\ndirect\n0.607867 0.585035 0.971537 Li\n0.219165 0.611255 0.552326 Li\n0.892133 0.085035 0.971537 Li\n0.780835 0.388745 0.447674 Li\n0.719165 0.888745 0.447674 Li\n0.580950 0.174500 0.449374 Li\n0.280835 0.111255 0.552326 Li\n0.419050 0.825500 0.550626 Li\n0.392133 0.414965 0.028463 Li\n0.409235 0.845770 0.043142 Li\n0.590765 0.154230 0.956858 Li\n0.107867 0.914965 0.028463 Li\n0.080950 0.325500 0.550626 Li\n0.919050 0.674500 0.449374 Li\n0.909235 0.654230 0.956858 Li\n0.090765 0.345770 0.043142 Li\n0.080677 0.202114 0.324429 Mn\n0.713605 0.753890 0.177995 Mn\n0.580677 0.297886 0.675571 Mn\n0.786395 0.253890 0.177995 Mn\n0.286395 0.246110 0.822005 Mn\n0.419323 0.702114 0.324429 Mn\n0.919323 0.797886 0.675571 Mn\n0.213605 0.746110 0.822005 Mn\n0.453339 0.973807 0.762455 P\n0.702855 0.880763 0.891897 P\n0.850648 0.123430 0.571699 P\n0.953339 0.526193 0.237545 P\n0.797145 0.380763 0.891897 P\n0.566898 0.440708 0.244683 P\n0.350648 0.376570 0.428301 P\n0.202855 0.619237 0.108103 P\n0.297145 0.119237 0.108103 P\n0.933102 0.940708 0.244683 P\n0.433102 0.559292 0.755317 P\n0.046661 0.473807 0.762455 P\n0.066898 0.059292 0.755317 P\n0.149352 0.876570 0.428301 P\n0.649352 0.623430 0.571699 P\n0.546661 0.026193 0.237545 P\n0.913088 0.524943 0.367297 O\n0.170053 0.164047 0.685937 O\n0.912466 0.084677 0.269879 O\n0.777116 0.517908 0.924919 O\n0.465664 0.120342 0.788093 O\n0.660147 0.478298 0.550997 O\n0.827573 0.816888 0.847546 O\n0.160147 0.021702 0.449003 O\n0.829947 0.835953 0.314063 O\n0.601625 0.905310 0.775837 O\n0.965664 0.379658 0.211907 O\n0.722884 0.017908 0.924919 O\n0.061935 0.775359 0.517896 O\n0.087534 0.915323 0.730121 O\n0.222884 0.482092 0.075081 O\n0.172427 0.183112 0.152454 O\n0.419320 0.387986 0.295992 O\n0.398375 0.094690 0.224163 O\n0.438065 0.275359 0.517896 O\n0.672427 0.316888 0.847546 O\n0.534336 0.879658 0.211907 O\n0.670053 0.335953 0.314063 O\n0.101625 0.594690 0.224163 O\n0.086912 0.475057 0.632703 O\n0.712159 0.188832 0.579243 O\n0.412466 0.415323 0.730121 O\n0.580680 0.612014 0.704008 O\n0.212159 0.311168 0.420757 O\n0.413088 0.975057 0.632703 O\n0.329947 0.664047 0.685937 O\n0.561935 0.724641 0.482104 O\n0.864631 0.616391 0.141097 O\n0.132244 0.722772 0.003599 O\n0.938065 0.224641 0.482104 O\n0.787841 0.688832 0.579243 O\n0.839853 0.978298 0.550997 O\n0.632244 0.777228 0.996401 O\n0.563670 0.436568 0.111947 O\n0.364631 0.883609 0.858903 O\n0.587534 0.584677 0.269879 O\n0.277116 0.982092 0.075081 O\n0.034336 0.620342 0.788093 O\n0.063670 0.063432 0.888053 O\n0.287841 0.811168 0.420757 O\n0.635369 0.116391 0.141097 O\n0.867756 0.277228 0.996401 O\n0.898375 0.405310 0.775837 O\n0.339853 0.521702 0.449003 O\n0.586912 0.024943 0.367297 O\n0.436330 0.563432 0.888053 O\n0.936330 0.936568 0.111947 O\n0.327573 0.683112 0.152454 O\n0.080680 0.887986 0.295992 O\n0.919320 0.112014 0.704008 O\n0.135369 0.383609 0.858903 O\n0.367756 0.222772 0.003599 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.92863420813066,
"density_atomic": 0.08717944975632044,
"volume": 1101.1769432857664,
"volume_molar": 6.907752660555647,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -703.1975466,
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"updated_at": "2021-11-28T01:36:27.319000Z",
"spacegroup": 14
},
{
"id": "mp-1209612",
"created_at": "2022-09-04T14:44:13.531861Z",
"structure_string": "Rb8 La4 Br20\n1.0\n8.854962 0.000000 0.000000\n0.000000 9.544708 0.000000\n0.000000 0.000000 14.302439\nRb La Br\n8 4 20\ndirect\n0.946864 0.004878 0.827515 Rb\n0.053136 0.995122 0.172485 Rb\n0.446864 0.995122 0.672485 Rb\n0.053136 0.504878 0.172485 Rb\n0.553136 0.004878 0.327515 Rb\n0.946864 0.495122 0.827515 Rb\n0.553136 0.495122 0.327515 Rb\n0.446864 0.504878 0.672485 Rb\n0.926355 0.750000 0.504084 La\n0.073645 0.250000 0.495916 La\n0.426355 0.250000 0.995916 La\n0.573645 0.750000 0.004084 La\n0.121814 0.750000 0.674436 Br\n0.878186 0.250000 0.325564 Br\n0.621814 0.250000 0.825564 Br\n0.378186 0.750000 0.174436 Br\n0.839488 0.042461 0.574503 Br\n0.160512 0.957539 0.425497 Br\n0.339488 0.957539 0.925497 Br\n0.160512 0.542461 0.425497 Br\n0.660512 0.042461 0.074503 Br\n0.839488 0.457539 0.574503 Br\n0.660512 0.457539 0.074503 Br\n0.339488 0.542461 0.925497 Br\n0.585568 0.750000 0.508775 Br\n0.414432 0.250000 0.491225 Br\n0.085568 0.250000 0.991225 Br\n0.914432 0.750000 0.008775 Br\n0.660078 0.750000 0.801608 Br\n0.339922 0.250000 0.198392 Br\n0.160078 0.250000 0.698392 Br\n0.839922 0.750000 0.301608 Br\n",
"nsites": 32,
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"elements": [
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"La",
"Br"
],
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"volume": 1208.8139204346503,
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"formula_full": "Rb8 La4 Br20",
"formula_reduced": "Rb2LaBr5",
"formula_anonymous": "AB2C5",
"energy": -133.00992562,
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"updated_at": "2021-11-28T01:36:30.583000Z",
"spacegroup": 62
},
{
"id": "mp-1031307",
"created_at": "2022-09-04T14:44:08.553055Z",
"structure_string": "K1 Li1 Mg6 O7\n1.0\n8.197428 0.000000 0.000000\n0.000000 4.580605 0.000000\n0.000000 0.000000 4.580605\nK Li Mg O\n1 1 6 7\ndirect\n0.023026 0.000000 0.000000 K\n0.517343 0.000000 0.000000 Li\n0.996084 0.500000 0.500000 Mg\n0.499002 0.500000 0.500000 Mg\n0.250083 0.000000 0.500000 Mg\n0.745702 -0.000000 0.500000 Mg\n0.250083 0.500000 0.000000 Mg\n0.745702 0.500000 0.000000 Mg\n0.736365 0.000000 0.000000 O\n0.248255 0.500000 0.500000 O\n0.747152 0.500000 0.500000 O\n0.011045 0.000000 0.500000 O\n0.484556 0.000000 0.500000 O\n0.011045 0.500000 -0.000000 O\n0.484556 0.500000 -0.000000 O\n",
"nsites": 15,
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"elements": [
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"Li",
"Mg",
"O"
],
"chemical_system": "K-Li-Mg-O",
"density": 2.9336386833979553,
"density_atomic": 0.08721033657620846,
"volume": 171.997960206154,
"volume_molar": 6.90530617862892,
"formula_full": "K1 Li1 Mg6 O7",
"formula_reduced": "KLiMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -82.88561123,
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"energy_uncorrected": -78.07661123,
"band_gap": 1.9927,
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"updated_at": "2021-11-28T01:36:29.979000Z",
"spacegroup": 99
},
{
"id": "mp-769411",
"created_at": "2022-09-04T14:44:18.712332Z",
"structure_string": "Li24 B12 Sb4 O36\n1.0\n16.713763 0.000000 0.000000\n0.000000 6.777507 0.000000\n0.000000 1.890985 7.042876\nLi B Sb O\n24 12 4 36\ndirect\n0.003051 0.322831 0.071032 Li\n0.450621 0.415027 0.144622 Li\n0.496949 0.822831 0.071032 Li\n0.537245 0.055734 0.302362 Li\n0.049379 0.915027 0.144622 Li\n0.292551 0.366700 0.288288 Li\n0.962755 0.555734 0.302362 Li\n0.704137 0.049713 0.427609 Li\n0.031100 0.169245 0.455699 Li\n0.207449 0.866700 0.288288 Li\n0.795863 0.549713 0.427609 Li\n0.468900 0.669245 0.455699 Li\n0.531100 0.330755 0.544301 Li\n0.204137 0.450287 0.572391 Li\n0.792551 0.133300 0.711712 Li\n0.968900 0.830755 0.544301 Li\n0.295863 0.950287 0.572391 Li\n0.037245 0.444266 0.697638 Li\n0.707449 0.633300 0.711712 Li\n0.950621 0.084973 0.855378 Li\n0.462755 0.944266 0.697638 Li\n0.503051 0.177169 0.928968 Li\n0.549379 0.584973 0.855378 Li\n0.996949 0.677169 0.928968 Li\n0.634109 0.351591 0.082203 B\n0.865891 0.851591 0.082203 B\n0.119359 0.499247 0.292034 B\n0.886689 0.183939 0.441527 B\n0.380641 0.999247 0.292034 B\n0.613311 0.683939 0.441527 B\n0.386689 0.316061 0.558473 B\n0.619359 0.000753 0.707966 B\n0.113311 0.816061 0.558473 B\n0.880641 0.500753 0.707966 B\n0.134109 0.148409 0.917797 B\n0.365891 0.648409 0.917797 B\n0.814701 0.327166 0.073500 Sb\n0.685299 0.827166 0.073500 Sb\n0.314701 0.172834 0.926500 Sb\n0.185299 0.672834 0.926500 Sb\n0.335641 0.449963 0.006607 O\n0.429460 0.040177 0.130239 O\n0.552851 0.324872 0.085677 O\n0.687105 0.193820 0.146629 O\n0.164359 0.949963 0.006607 O\n0.070540 0.540177 0.130239 O\n0.299963 0.058918 0.263958 O\n0.947149 0.824872 0.085677 O\n0.812895 0.693820 0.146629 O\n0.933307 0.263779 0.278538 O\n0.200037 0.558918 0.263958 O\n0.566693 0.763779 0.278538 O\n0.804736 0.218273 0.425949 O\n0.424253 0.423829 0.395176 O\n0.589498 0.090302 0.531148 O\n0.089498 0.409698 0.468852 O\n0.695264 0.718273 0.425949 O\n0.924253 0.076171 0.604824 O\n0.075747 0.923830 0.395176 O\n0.304736 0.281727 0.574051 O\n0.910502 0.590302 0.531148 O\n0.410502 0.909698 0.468852 O\n0.575747 0.576171 0.604824 O\n0.195264 0.781727 0.574051 O\n0.433307 0.236221 0.721462 O\n0.799963 0.441082 0.736042 O\n0.066693 0.736221 0.721462 O\n0.187105 0.306180 0.853371 O\n0.052851 0.175128 0.914323 O\n0.700037 0.941082 0.736042 O\n0.929460 0.459823 0.869761 O\n0.835641 0.050037 0.993393 O\n0.312895 0.806180 0.853371 O\n0.447149 0.675128 0.914323 O\n0.570540 0.959823 0.869761 O\n0.664359 0.550037 0.993393 O\n",
"nsites": 76,
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"elements": [
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"B",
"Sb",
"O"
],
"chemical_system": "B-Li-O-Sb",
"density": 2.829313999561997,
"density_atomic": 0.0952619211709179,
"volume": 797.8004124401567,
"volume_molar": 6.321666292237736,
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