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{
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{
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{
"id": "mp-768086",
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"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n6.583020 0.000000 0.000000\n0.000000 5.214518 0.000000\n0.000000 0.537411 17.999979\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.227140 0.756665 0.878510 Na\n0.742279 0.243186 0.620697 Na\n0.261800 0.244798 0.618179 Na\n0.772860 0.756665 0.378510 Na\n0.738200 0.244798 0.118179 Na\n0.257721 0.243186 0.120697 Na\n0.510111 0.212739 0.827773 Mn\n0.004923 0.782216 0.675472 Mn\n0.489889 0.212739 0.327773 Mn\n0.995077 0.782216 0.175472 Mn\n0.003990 0.284650 0.787694 P\n0.502295 0.716345 0.714447 P\n0.996010 0.284650 0.287694 P\n0.497705 0.716345 0.214447 P\n0.497100 0.270109 0.961072 C\n0.000384 0.731229 0.539560 C\n0.502900 0.270109 0.461072 C\n0.999616 0.731229 0.039560 C\n0.002746 0.707069 0.972164 O\n0.500077 0.046203 0.929816 O\n0.498754 0.460342 0.911445 O\n0.190653 0.213538 0.836168 O\n0.815287 0.219772 0.834134 O\n0.014348 0.578259 0.766787 O\n0.492116 0.862725 0.787287 O\n0.005653 0.140851 0.712735 O\n0.502750 0.419354 0.732404 O\n0.691013 0.787343 0.666913 O\n0.318370 0.781839 0.663438 O\n0.001744 0.536742 0.589343 O\n0.001908 0.953318 0.573856 O\n0.506345 0.299286 0.529678 O\n0.997254 0.707069 0.472164 O\n0.499923 0.046203 0.429816 O\n0.501246 0.460342 0.411445 O\n0.184713 0.219772 0.334134 O\n0.809347 0.213538 0.336168 O\n0.985652 0.578259 0.266787 O\n0.507884 0.862725 0.287287 O\n0.994347 0.140851 0.212735 O\n0.497250 0.419354 0.232404 O\n0.681630 0.781839 0.163438 O\n0.308987 0.787343 0.166913 O\n0.998256 0.536742 0.089343 O\n0.998092 0.953318 0.073856 O\n0.493655 0.299286 0.029678 O\n",
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{
"id": "mp-776454",
"created_at": "2022-09-04T14:40:06.752844Z",
"structure_string": "Li9 Cr4 C8 S2 O32\n1.0\n6.894656 6.539644 0.000000\n-6.894656 6.539644 0.000000\n0.000000 6.517373 6.606900\nLi Cr C S O\n9 4 8 2 32\ndirect\n0.814272 0.573051 0.592422 Li\n0.426949 0.185728 0.407578 Li\n0.423530 0.180615 0.988742 Li\n0.166776 0.410044 0.504968 Li\n0.819385 0.576470 0.011258 Li\n0.589956 0.833224 0.495032 Li\n0.588243 0.833158 0.081320 Li\n0.166842 0.411757 0.918680 Li\n0.163411 0.836589 0.500000 Li\n0.000265 0.998780 0.752536 Cr\n0.501942 0.999505 0.748805 Cr\n0.001220 0.999735 0.247464 Cr\n0.000495 0.498058 0.251195 Cr\n0.789911 0.216118 0.688904 C\n0.838714 0.767017 0.193794 C\n0.783882 0.210089 0.311096 C\n0.771139 0.838470 0.693820 C\n0.217710 0.786030 0.191865 C\n0.232983 0.161286 0.806206 C\n0.161530 0.228861 0.306180 C\n0.213970 0.782290 0.808135 C\n0.367870 0.632130 0.500000 S\n0.624734 0.375266 0.000000 S\n0.173244 0.563560 0.628084 O\n0.424411 0.570771 0.636633 O\n0.436440 0.826756 0.371916 O\n0.224238 0.175559 0.664767 O\n0.429229 0.575589 0.363367 O\n0.824441 0.775762 0.335233 O\n0.360806 0.913256 0.678816 O\n0.830706 0.890248 0.056104 O\n0.804419 0.361158 0.548848 O\n0.638842 0.195581 0.451152 O\n0.109752 0.169294 0.943896 O\n0.917363 0.200734 0.701041 O\n0.860722 0.635833 0.187921 O\n0.638759 0.855604 0.690109 O\n0.202537 0.908725 0.218030 O\n0.086744 0.639194 0.321184 O\n0.914269 0.358704 0.179263 O\n0.799266 0.082637 0.298959 O\n0.364167 0.139278 0.812079 O\n0.091275 0.797463 0.781970 O\n0.144396 0.361241 0.309891 O\n0.899094 0.835021 0.552658 O\n0.359630 0.805213 0.046808 O\n0.194787 0.640370 0.953192 O\n0.164979 0.100906 0.447342 O\n0.641296 0.085731 0.820737 O\n0.175650 0.220631 0.165212 O\n0.564182 0.432905 0.137075 O\n0.779369 0.824350 0.834788 O\n0.567095 0.435818 0.862925 O\n0.548079 0.181951 0.132603 O\n0.818049 0.451921 0.867397 O\n",
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{
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"structure_string": "Cs3 B12 H12 Br1\n1.0\n5.045795 -5.316706 0.000000\n5.045795 5.316706 0.000000\n-0.556367 0.000000 7.308752\nCs B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 Cs\n0.776411 0.943696 0.943696 B\n0.943696 0.943696 0.776411 B\n0.943696 0.776411 0.943696 B\n0.056304 0.223589 0.056304 B\n0.223589 0.056304 0.056304 B\n0.056304 0.056304 0.223589 B\n0.845993 0.116818 0.116818 B\n0.116818 0.116818 0.845993 B\n0.116818 0.845993 0.116818 B\n0.883182 0.154007 0.883182 B\n0.154007 0.883182 0.883182 B\n0.883182 0.883182 0.154007 B\n0.382815 0.095533 0.095533 H\n0.095533 0.095533 0.382815 H\n0.095533 0.382815 0.095533 H\n0.904467 0.617185 0.904467 H\n0.617185 0.904467 0.904467 H\n0.904467 0.904467 0.617185 H\n0.737062 0.200729 0.200729 H\n0.200729 0.200729 0.737062 H\n0.200729 0.737062 0.200729 H\n0.799271 0.262938 0.799271 H\n0.262938 0.799271 0.799271 H\n0.799271 0.799271 0.262938 H\n0.500000 0.500000 0.500000 Br\n",
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{
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"structure_string": "K12 P24 N44\n1.0\n10.494697 0.000000 0.000000\n0.000000 10.494697 0.000000\n0.000000 0.000000 10.494697\nK P N\n12 24 44\ndirect\n0.999438 0.999438 0.999438 K\n0.249438 0.250562 0.749438 K\n0.250562 0.749438 0.249438 K\n0.749438 0.249438 0.250562 K\n0.499438 0.500562 0.000562 K\n0.500562 0.000562 0.499438 K\n0.000562 0.499438 0.500562 K\n0.750562 0.750562 0.750562 K\n0.875000 0.125000 0.625000 K\n0.125000 0.625000 0.875000 K\n0.625000 0.875000 0.125000 K\n0.375000 0.375000 0.375000 K\n0.678102 0.448884 0.534886 P\n0.178102 0.051116 0.465114 P\n0.448884 0.534886 0.678102 P\n0.551116 0.034886 0.821898 P\n0.534886 0.678102 0.448884 P\n0.965114 0.321898 0.948884 P\n0.428102 0.784886 0.801116 P\n0.928102 0.715114 0.198884 P\n0.571898 0.284886 0.698884 P\n0.715114 0.198884 0.928102 P\n0.698884 0.571898 0.284886 P\n0.198884 0.928102 0.715114 P\n0.784886 0.801116 0.428102 P\n0.801116 0.428102 0.784886 P\n0.284886 0.698884 0.571898 P\n0.215114 0.301116 0.071898 P\n0.301116 0.071898 0.215114 P\n0.465114 0.178102 0.051116 P\n0.034886 0.821898 0.551116 P\n0.948884 0.965114 0.321898 P\n0.051116 0.465114 0.178102 P\n0.821898 0.551116 0.034886 P\n0.321898 0.948884 0.965114 P\n0.071898 0.215114 0.301116 P\n0.547450 0.547450 0.547450 N\n0.797450 0.702550 0.297450 N\n0.702550 0.297450 0.797450 N\n0.297450 0.797450 0.702550 N\n0.047450 0.952550 0.452550 N\n0.952550 0.452550 0.047450 N\n0.452550 0.047450 0.952550 N\n0.202550 0.202550 0.202550 N\n0.625000 0.303218 0.553218 N\n0.696782 0.053218 0.875000 N\n0.553218 0.625000 0.303218 N\n0.946782 0.375000 0.803218 N\n0.303218 0.553218 0.625000 N\n0.446782 0.125000 0.196782 N\n0.053218 0.875000 0.696782 N\n0.803218 0.946782 0.375000 N\n0.196782 0.446782 0.125000 N\n0.875000 0.696782 0.053218 N\n0.375000 0.803218 0.946782 N\n0.279419 0.013756 0.354201 N\n0.125000 0.196782 0.446782 N\n0.236244 0.029419 0.604201 N\n0.470581 0.395799 0.736244 N\n0.529419 0.895799 0.763756 N\n0.395799 0.736244 0.470581 N\n0.104201 0.263756 0.970581 N\n0.486244 0.645799 0.779419 N\n0.986244 0.854201 0.220581 N\n0.513756 0.145799 0.720581 N\n0.854201 0.220581 0.986244 N\n0.720581 0.513756 0.145799 N\n0.220581 0.986244 0.854201 N\n0.645799 0.779419 0.486244 N\n0.779419 0.486244 0.645799 N\n0.145799 0.720581 0.513756 N\n0.354201 0.279419 0.013756 N\n0.013756 0.354201 0.279419 N\n0.263756 0.970581 0.104201 N\n0.763756 0.529419 0.895799 N\n0.029419 0.604201 0.236244 N\n0.970581 0.104201 0.263756 N\n0.895799 0.763756 0.529419 N\n0.604201 0.236244 0.029419 N\n0.736244 0.470581 0.395799 N\n",
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{
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"id": "mp-759076",
"created_at": "2022-09-04T14:46:59.839697Z",
"structure_string": "Mn8 H32 S12 N8 O48\n1.0\n10.315002 0.000000 0.000000\n0.000000 10.315002 0.000000\n0.000000 0.000000 10.315002\nMn H S N O\n8 32 12 8 48\ndirect\n0.583431 0.416569 0.916569 Mn\n0.656480 0.843520 0.156480 Mn\n0.843520 0.156480 0.656480 Mn\n0.916569 0.583431 0.416569 Mn\n0.083431 0.083431 0.083431 Mn\n0.156480 0.656480 0.843520 Mn\n0.343520 0.343520 0.343520 Mn\n0.416569 0.916569 0.583431 Mn\n0.508666 0.508666 0.508666 H\n0.524316 0.576344 0.657254 H\n0.576344 0.657254 0.524316 H\n0.657254 0.524316 0.576344 H\n0.644286 0.144286 0.355714 H\n0.657121 0.213569 0.209708 H\n0.713569 0.290292 0.342879 H\n0.709708 0.842879 0.786431 H\n0.790292 0.157121 0.286431 H\n0.786431 0.709708 0.842879 H\n0.842879 0.786431 0.709708 H\n0.855714 0.855714 0.855714 H\n0.842746 0.475684 0.076344 H\n0.923656 0.342746 0.024316 H\n0.975684 0.423656 0.157254 H\n0.991334 0.491334 0.008666 H\n0.008666 0.991334 0.491334 H\n0.024316 0.923656 0.342746 H\n0.076344 0.842746 0.475684 H\n0.157254 0.975684 0.423656 H\n0.144286 0.355714 0.644286 H\n0.157121 0.286431 0.790292 H\n0.213569 0.209708 0.657121 H\n0.209708 0.657121 0.213569 H\n0.290292 0.342879 0.713569 H\n0.286431 0.790292 0.157121 H\n0.342879 0.713569 0.290292 H\n0.355714 0.644286 0.144286 H\n0.342746 0.024316 0.923656 H\n0.423656 0.157254 0.975684 H\n0.475684 0.076344 0.842746 H\n0.491334 0.008666 0.991334 H\n0.531039 0.236465 0.625363 S\n0.625363 0.531039 0.236465 S\n0.736465 0.874637 0.468961 S\n0.763535 0.125363 0.968961 S\n0.874637 0.468961 0.736465 S\n0.968961 0.763535 0.125363 S\n0.031039 0.263535 0.374637 S\n0.125363 0.968961 0.763535 S\n0.236465 0.625363 0.531039 S\n0.263535 0.374637 0.031039 S\n0.374637 0.031039 0.263535 S\n0.468961 0.736465 0.874637 S\n0.566298 0.566298 0.566298 N\n0.701642 0.201642 0.298358 N\n0.798358 0.798358 0.798358 N\n0.933702 0.433702 0.066298 N\n0.066298 0.933702 0.433702 N\n0.201642 0.298358 0.701642 N\n0.298358 0.701642 0.201642 N\n0.433702 0.066298 0.933702 N\n0.500374 0.598379 0.845897 O\n0.508797 0.313674 0.745519 O\n0.522951 0.444318 0.288281 O\n0.555682 0.788281 0.977049 O\n0.581309 0.668238 0.248409 O\n0.598379 0.845897 0.500374 O\n0.654103 0.499626 0.098379 O\n0.668238 0.248409 0.581309 O\n0.686326 0.245519 0.991203 O\n0.711719 0.022951 0.055682 O\n0.745519 0.508797 0.313674 O\n0.748409 0.918691 0.331762 O\n0.751591 0.081309 0.831762 O\n0.754481 0.491203 0.813674 O\n0.788281 0.977049 0.555682 O\n0.813674 0.754481 0.491203 O\n0.831762 0.751591 0.081309 O\n0.845897 0.500374 0.598379 O\n0.901621 0.154103 0.000374 O\n0.918691 0.331762 0.748409 O\n0.944318 0.211719 0.477049 O\n0.977049 0.555682 0.788281 O\n0.991203 0.686326 0.245519 O\n0.999626 0.401621 0.345897 O\n0.000374 0.901621 0.154103 O\n0.008797 0.186326 0.254481 O\n0.022951 0.055682 0.711719 O\n0.055682 0.711719 0.022951 O\n0.081309 0.831762 0.751591 O\n0.098379 0.654103 0.499626 O\n0.154103 0.000374 0.901621 O\n0.168238 0.251591 0.418691 O\n0.186326 0.254481 0.008797 O\n0.211719 0.477049 0.944318 O\n0.245519 0.991203 0.686326 O\n0.248409 0.581309 0.668238 O\n0.251591 0.418691 0.168238 O\n0.254481 0.008797 0.186326 O\n0.288281 0.522951 0.444318 O\n0.313674 0.745519 0.508797 O\n0.331762 0.748409 0.918691 O\n0.345897 0.999626 0.401621 O\n0.401621 0.345897 0.999626 O\n0.418691 0.168238 0.251591 O\n0.444318 0.288281 0.522951 O\n0.477049 0.944318 0.211719 O\n0.491203 0.813674 0.754481 O\n0.499626 0.098379 0.654103 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.6274336122047157,
"density_atomic": 0.09840469190271281,
"volume": 1097.5086442704737,
"volume_molar": 6.11976994547552,
"formula_full": "Mn8 H32 S12 N8 O48",
"formula_reduced": "Mn2H8S3(NO6)2",
"formula_anonymous": "A2B2C3D8E12",
"energy": -699.0022764199999,
"energy_per_atom": -6.472243300185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -649.79427642,
"band_gap": 4.3865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.892000Z",
"spacegroup": 198
}
]
}