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{
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"formula_full": "Cs2 Mo4 H4 C14 S14 O42 F42",
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"spacegroup": 11
},
{
"id": "mp-1196770",
"created_at": "2022-09-04T14:46:12.336837Z",
"structure_string": "Rb8 Na4 Mn4 H24 C20 N22 O12\n1.0\n0.000000 0.000000 9.451316\n9.066426 8.742503 0.000000\n-9.066426 8.742503 0.000000\nRb Na Mn H C N O\n8 4 4 24 20 22 12\ndirect\n0.724420 0.304808 0.304808 Rb\n0.275580 0.695192 0.695192 Rb\n0.224420 0.195192 0.195192 Rb\n0.775580 0.804808 0.804808 Rb\n0.500000 0.271434 0.728566 Rb\n0.000000 0.771434 0.228566 Rb\n0.500000 0.728566 0.271434 Rb\n0.000000 0.228566 0.771434 Rb\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.672979 0.551651 0.551651 Mn\n0.327021 0.448349 0.448349 Mn\n0.172979 0.948349 0.948349 Mn\n0.827021 0.051651 0.051651 Mn\n0.740673 0.059522 0.643531 H\n0.259327 0.356469 0.940478 H\n0.240673 0.856469 0.440478 H\n0.759327 0.559522 0.143531 H\n0.259327 0.940478 0.356469 H\n0.740673 0.643531 0.059522 H\n0.759327 0.143531 0.559522 H\n0.240673 0.440478 0.856469 H\n0.696019 0.976319 0.320116 H\n0.303981 0.679884 0.023681 H\n0.196019 0.179884 0.523681 H\n0.803981 0.476319 0.820116 H\n0.303981 0.023681 0.679884 H\n0.696019 0.320116 0.976319 H\n0.803981 0.820116 0.476319 H\n0.196019 0.523681 0.179884 H\n0.550456 0.989454 0.266927 H\n0.449544 0.733073 0.010546 H\n0.050456 0.233073 0.510546 H\n0.949544 0.489454 0.766927 H\n0.449544 0.010546 0.733073 H\n0.550456 0.266927 0.989454 H\n0.949544 0.766927 0.489454 H\n0.050456 0.510546 0.233073 H\n0.871707 0.614276 0.614276 C\n0.128293 0.385724 0.385724 C\n0.371707 0.885724 0.885724 C\n0.628293 0.114276 0.114276 C\n0.749599 0.381137 0.565385 C\n0.250401 0.434615 0.618863 C\n0.249599 0.934615 0.118863 C\n0.750401 0.881137 0.065385 C\n0.250401 0.618863 0.434615 C\n0.749599 0.565385 0.381137 C\n0.750401 0.065385 0.881137 C\n0.249599 0.118863 0.934615 C\n0.596509 0.724146 0.545958 C\n0.403491 0.454042 0.275854 C\n0.096509 0.954042 0.775854 C\n0.903491 0.224146 0.045958 C\n0.403491 0.275854 0.454042 C\n0.596509 0.545958 0.724146 C\n0.903491 0.045958 0.224146 C\n0.096509 0.775854 0.954042 C\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.970284 0.655415 0.655415 N\n0.029716 0.344585 0.344585 N\n0.470284 0.844585 0.844585 N\n0.529716 0.155415 0.155415 N\n0.779328 0.291457 0.576393 N\n0.220672 0.423607 0.708543 N\n0.279328 0.923607 0.208543 N\n0.720672 0.791457 0.076393 N\n0.220672 0.708543 0.423607 N\n0.779328 0.576393 0.291457 N\n0.720672 0.076393 0.791457 N\n0.279328 0.208543 0.923607 N\n0.571739 0.815496 0.540635 N\n0.428261 0.459365 0.184504 N\n0.071739 0.959365 0.684504 N\n0.928261 0.315496 0.040635 N\n0.428261 0.184504 0.459365 N\n0.571739 0.540635 0.815496 N\n0.928261 0.040635 0.315496 N\n0.071739 0.684504 0.959365 N\n0.750000 0.065539 0.565539 O\n0.250000 0.434461 0.934461 O\n0.250000 0.934461 0.434461 O\n0.750000 0.565539 0.065539 O\n0.597159 0.953419 0.324823 O\n0.402841 0.675177 0.046581 O\n0.097159 0.175177 0.546581 O\n0.902841 0.453419 0.824823 O\n0.402841 0.046581 0.675177 O\n0.597159 0.324823 0.953419 O\n0.902841 0.824823 0.453419 O\n0.097159 0.546581 0.175177 O\n",
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{
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"structure_string": "Na2 P2 H10 C4 S2 N6 O8\n1.0\n5.925777 0.000000 0.000000\n-1.589539 6.861909 0.000000\n-1.564707 -0.389638 10.092970\nNa P H C S N O\n2 2 10 4 2 6 8\ndirect\n0.479427 0.672304 0.200660 Na\n0.520573 0.327696 0.799340 Na\n0.967252 0.244858 0.223738 P\n0.032748 0.755142 0.776262 P\n0.996233 0.918499 0.182556 H\n0.003767 0.081501 0.817444 H\n0.911280 0.418375 0.408440 H\n0.088720 0.581625 0.591560 H\n0.560827 0.864077 0.475841 H\n0.439173 0.135923 0.524159 H\n0.915968 0.592406 0.135800 H\n0.084032 0.407594 0.864200 H\n0.832942 0.677829 0.003877 H\n0.167058 0.322171 0.996123 H\n0.236454 0.012212 0.348058 C\n0.763546 0.987788 0.651942 C\n0.181256 0.289012 0.480839 C\n0.818744 0.710988 0.519161 C\n0.640230 0.179298 0.140223 S\n0.359770 0.820702 0.859777 S\n0.069258 0.037714 0.248110 N\n0.930742 0.962286 0.751890 N\n0.000832 0.313743 0.388017 N\n0.999168 0.686257 0.611983 N\n0.299296 0.149211 0.452028 N\n0.700704 0.850789 0.547972 N\n0.139407 0.398090 0.160768 O\n0.860593 0.601910 0.839232 O\n0.330215 0.868368 0.350872 O\n0.669785 0.131632 0.649128 O\n0.758868 0.617924 0.409835 O\n0.241132 0.382076 0.590165 O\n0.834048 0.692981 0.100811 O\n0.165952 0.307019 0.899189 O\n",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:36:28.495000Z",
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},
{
"id": "mp-1210421",
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},
{
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Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
"nsites": 176,
"nelements": 7,
"elements": [
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"H",
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"N",
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],
"chemical_system": "Al-C-Cl-H-N-P-Si",
"density": 1.4495213635520043,
"density_atomic": 0.0536628891122941,
"volume": 3279.7339634790296,
"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
"formula_anonymous": "ABCDE3F6G9",
"energy": -871.0751025,
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"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
},
{
"id": "mp-1210262",
"created_at": "2022-09-04T14:43:04.165872Z",
"structure_string": "Na4 Ca4 Be4 Al1 Si7 O24 F4\n1.0\n-5.316195 5.316195 5.013111\n5.316195 -5.316195 5.013111\n5.316195 5.316195 -5.013111\nNa Ca Be Al Si O F\n4 4 4 1 7 24 4\ndirect\n0.662272 0.509885 0.674069 Na\n0.835816 0.988202 0.325931 Na\n0.490115 0.164184 0.152386 Na\n0.011798 0.337728 0.847614 Na\n0.335225 0.499794 0.346260 Ca\n0.153534 0.988965 0.653740 Ca\n0.500206 0.846466 0.835431 Ca\n0.011035 0.664775 0.164569 Ca\n0.722552 0.864603 0.644025 Be\n0.220578 0.078527 0.355975 Be\n0.135397 0.779422 0.857949 Be\n0.921473 0.277448 0.142051 Be\n0.500000 0.500000 0.000000 Al\n0.494227 0.994227 0.500000 Si\n0.005773 0.505773 0.500000 Si\n0.727934 0.586800 0.366567 Si\n0.220232 0.361366 0.633433 Si\n0.413200 0.779768 0.141134 Si\n0.638634 0.272066 0.858866 Si\n0.000000 0.000000 0.000000 Si\n0.380228 0.531470 0.641563 O\n0.889907 0.738665 0.358437 O\n0.468530 0.110093 0.848758 O\n0.261335 0.619772 0.151242 O\n0.531591 0.449660 0.177672 O\n0.271988 0.353919 0.822328 O\n0.550340 0.728012 0.081931 O\n0.646081 0.468409 0.918069 O\n0.529640 0.865626 0.582977 O\n0.282649 0.946663 0.417023 O\n0.134374 0.717351 0.664014 O\n0.053337 0.470360 0.335986 O\n0.784285 0.878973 0.842900 O\n0.036073 0.941385 0.157100 O\n0.121027 0.963927 0.905312 O\n0.058615 0.215715 0.094688 O\n0.667089 0.665791 0.509275 O\n0.156516 0.157814 0.490725 O\n0.334209 0.843484 0.001298 O\n0.842186 0.332911 0.998702 O\n0.787859 0.447330 0.417442 O\n0.029888 0.370417 0.582558 O\n0.552670 0.970112 0.340529 O\n0.629583 0.212141 0.659471 O\n0.376941 0.238172 0.355190 F\n0.882983 0.021752 0.644810 F\n0.761828 0.117017 0.138769 F\n0.978248 0.623059 0.861231 F\n",
"nsites": 48,
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"elements": [
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"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Be-Ca-F-Na-O-Si",
"density": 2.847686677185794,
"density_atomic": 0.08469779807074428,
"volume": 566.7207541795567,
"volume_molar": 7.110150319338852,
"formula_full": "Na4 Ca4 Be4 Al1 Si7 O24 F4",
"formula_reduced": "Na4Ca4Be4AlSi7(O6F)4",
"formula_anonymous": "AB4C4D4E4F7G24",
"energy": -352.10237066,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:05.986000Z",
"spacegroup": 82
},
{
"id": "mp-572601",
"created_at": "2022-09-04T14:43:14.901478Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-7.256627 7.256627 7.256627\n7.256627 -7.256627 7.256627\n7.256627 7.256627 -7.256627\nSb P C S N Cl O\n4 4 12 12 12 12 4\ndirect\n0.214170 0.000000 0.000000 Sb\n0.000000 0.000000 0.214170 Sb\n0.785830 0.785830 0.785830 Sb\n0.000000 0.214170 0.000000 Sb\n0.653565 0.000000 0.000000 P\n0.000000 0.653565 0.000000 P\n0.346435 0.346435 0.346435 P\n0.000000 0.000000 0.653565 P\n0.489994 0.000000 0.781542 C\n0.510006 0.510006 0.291548 C\n0.510006 0.291548 0.510006 C\n0.781542 0.489994 0.000000 C\n0.000000 0.489994 0.781542 C\n0.000000 0.781542 0.489994 C\n0.781542 0.000000 0.489994 C\n0.489994 0.781542 0.000000 C\n0.218458 0.708452 0.218458 C\n0.291548 0.510006 0.510006 C\n0.708452 0.218458 0.218458 C\n0.218458 0.218458 0.708452 C\n0.000000 0.400814 0.661107 S\n0.260293 0.599186 0.599186 S\n0.599186 0.260293 0.599186 S\n0.338893 0.338893 0.739707 S\n0.661107 0.400814 0.000000 S\n0.400814 0.000000 0.661107 S\n0.739707 0.338893 0.338893 S\n0.661107 0.000000 0.400814 S\n0.400814 0.661107 0.000000 S\n0.000000 0.661107 0.400814 S\n0.599186 0.599186 0.260293 S\n0.338893 0.739707 0.338893 S\n0.559820 0.874981 0.000000 N\n0.559820 0.000000 0.874981 N\n0.440180 0.440180 0.315160 N\n0.315160 0.440180 0.440180 N\n0.874981 0.559820 0.000000 N\n0.000000 0.559820 0.874981 N\n0.684840 0.125019 0.125019 N\n0.440180 0.315160 0.440180 N\n0.125019 0.684840 0.125019 N\n0.874981 0.000000 0.559820 N\n0.125019 0.125019 0.684840 N\n0.000000 0.874981 0.559820 N\n0.827915 0.198603 0.827915 Cl\n0.000000 0.172085 0.370687 Cl\n0.198603 0.827915 0.827915 Cl\n0.172085 0.000000 0.370687 Cl\n0.629313 0.801397 0.629313 Cl\n0.370687 0.000000 0.172085 Cl\n0.629313 0.629313 0.801397 Cl\n0.801397 0.629313 0.629313 Cl\n0.370687 0.172085 0.000000 Cl\n0.000000 0.370687 0.172085 Cl\n0.172085 0.370687 0.000000 Cl\n0.827915 0.827915 0.198603 Cl\n0.000000 0.000000 0.771977 O\n0.000000 0.771977 0.000000 O\n0.228023 0.228023 0.228023 O\n0.771977 0.000000 0.000000 O\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Sb",
"P",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-P-S-Sb",
"density": 1.9526264177048713,
"density_atomic": 0.03925426572080597,
"volume": 1528.4963022043783,
"volume_molar": 15.34136647169044,
"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
"formula_reduced": "SbPC3S3N3Cl3O",
"formula_anonymous": "ABCD3E3F3G3",
"energy": -378.66018766,
"energy_per_atom": -6.311003127666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -358.17618766,
"band_gap": 3.3209,
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"total_magnetization": 0.0390022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.296000Z",
"spacegroup": 217
}
]
}