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{
"id": "mp-849633",
"created_at": "2022-09-04T14:44:53.627133Z",
"structure_string": "Li4 Mn8 P16 O56\n1.0\n9.656881 -0.042073 0.187447\n0.083059 9.703103 0.083397\n-2.138972 0.098201 11.012343\nLi Mn P O\n4 8 16 56\ndirect\n0.599179 0.029939 0.496130 Li\n0.914847 0.910581 0.985738 Li\n0.846470 0.574484 0.470292 Li\n0.899991 0.287123 0.547873 Li\n0.201471 0.929288 0.661500 Mn\n0.280717 0.230819 0.839668 Mn\n0.221275 0.726178 0.163148 Mn\n0.304251 0.429609 0.340644 Mn\n0.696421 0.575345 0.676368 Mn\n0.770378 0.281242 0.831569 Mn\n0.712366 0.768154 0.165633 Mn\n0.806918 0.066566 0.329001 Mn\n0.022411 0.446945 0.750641 P\n0.119105 0.715290 0.878358 P\n0.072972 0.928577 0.248124 P\n0.132932 0.151789 0.427253 P\n0.374701 0.650591 0.577480 P\n0.427036 0.423694 0.754491 P\n0.529220 0.063068 0.760375 P\n0.381977 0.214867 0.123572 P\n0.610692 0.791603 0.890930 P\n0.474157 0.940616 0.251394 P\n0.567120 0.566838 0.242236 P\n0.628814 0.340541 0.415190 P\n0.874197 0.851537 0.575939 P\n0.933586 0.069512 0.756656 P\n0.885968 0.289556 0.114282 P\n0.973105 0.560267 0.238619 P\n0.020645 0.429671 0.618363 O\n0.027390 0.842404 0.563752 O\n0.084843 0.073079 0.727897 O\n0.096526 0.336309 0.837510 O\n0.099004 0.589581 0.786845 O\n0.195556 0.824661 0.812866 O\n0.213056 0.666199 0.996844 O\n0.030463 0.250334 0.088046 O\n0.137749 0.070251 0.301635 O\n0.078039 0.918801 0.114218 O\n0.124915 0.552165 0.206745 O\n0.187546 0.295887 0.405169 O\n0.168310 0.808081 0.307437 O\n0.219078 0.068250 0.530536 O\n0.292873 0.573750 0.471019 O\n0.332390 0.306643 0.691421 O\n0.324467 0.795704 0.598691 O\n0.378025 0.053320 0.791150 O\n0.360944 0.566838 0.701856 O\n0.408505 0.404530 0.885858 O\n0.464521 0.759018 0.917314 O\n0.289795 0.167194 0.005582 O\n0.310996 0.326680 0.186974 O\n0.399928 0.087897 0.216241 O\n0.415476 0.570774 0.269173 O\n0.390652 0.836157 0.166577 O\n0.538646 0.090427 0.631813 O\n0.479094 0.338551 0.437071 O\n0.534926 0.650623 0.573137 O\n0.478253 0.923610 0.384159 O\n0.614954 0.162144 0.851831 O\n0.581781 0.420628 0.731191 O\n0.599842 0.912363 0.792182 O\n0.675409 0.670676 0.835221 O\n0.714075 0.844296 0.003656 O\n0.526221 0.255550 0.097275 O\n0.582316 0.596222 0.111905 O\n0.631331 0.418409 0.285821 O\n0.625823 0.946227 0.216367 O\n0.680994 0.191701 0.397441 O\n0.668110 0.676136 0.312805 O\n0.731831 0.418264 0.508982 O\n0.782959 0.936605 0.474492 O\n0.841819 0.192005 0.692083 O\n0.816213 0.705653 0.594862 O\n0.864119 0.459583 0.778114 O\n0.917310 0.075124 0.887358 O\n0.861757 0.930283 0.700125 O\n0.975479 0.760315 0.898849 O\n0.791203 0.343087 0.997823 O\n0.817898 0.171779 0.175680 O\n0.901059 0.411646 0.209143 O\n0.887224 0.665067 0.150962 O\n0.919998 0.922567 0.275964 O\n0.975865 0.163492 0.436403 O\n0.972947 0.581509 0.369540 O\n",
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"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9801418269494913,
"density_atomic": 0.08110188797964096,
"volume": 1035.7342115276842,
"volume_molar": 7.425401442580154,
"formula_full": "Li4 Mn8 P16 O56",
"formula_reduced": "LiMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -644.7142818,
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"band_gap": 0.0116,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.664000Z",
"spacegroup": 1
},
{
"id": "mp-1213613",
"created_at": "2022-09-04T14:45:15.919806Z",
"structure_string": "Cu12 H24 C12 N24 Cl12\n1.0\n0.000000 -3.954417 0.000000\n-17.859052 0.000000 0.000000\n0.000000 0.000000 -16.065803\nCu H C N Cl\n12 24 12 24 12\ndirect\n0.646012 0.702249 0.819467 Cu\n0.353988 0.297751 0.319467 Cu\n0.853988 0.202249 0.819467 Cu\n0.146012 0.797751 0.319467 Cu\n0.820657 0.995680 0.313159 Cu\n0.179343 0.004320 0.813159 Cu\n0.679343 0.495680 0.313159 Cu\n0.320657 0.504320 0.813159 Cu\n0.583836 0.886640 0.118349 Cu\n0.416164 0.113360 0.618349 Cu\n0.916164 0.386640 0.118349 Cu\n0.083836 0.613360 0.618349 Cu\n0.403912 0.391408 0.729016 H\n0.596088 0.608592 0.229016 H\n0.096088 0.891408 0.729016 H\n0.903912 0.108592 0.229016 H\n0.967736 0.962596 0.461685 H\n0.032264 0.037404 0.961685 H\n0.532264 0.462596 0.461685 H\n0.467736 0.537404 0.961685 H\n0.349726 0.499151 0.555141 H\n0.650274 0.500849 0.055141 H\n0.150274 0.999151 0.555141 H\n0.849726 0.000849 0.055141 H\n0.935917 0.797647 0.729967 H\n0.064083 0.202353 0.229967 H\n0.564083 0.297647 0.729967 H\n0.435917 0.702353 0.229967 H\n0.946711 0.793333 0.466710 H\n0.053289 0.206667 0.966710 H\n0.553289 0.293333 0.466710 H\n0.446711 0.706667 0.966710 H\n0.926935 0.736004 0.558281 H\n0.073065 0.263996 0.058281 H\n0.573065 0.236004 0.558281 H\n0.426935 0.763996 0.058281 H\n0.654056 0.810041 0.957757 C\n0.345944 0.189959 0.457757 C\n0.845944 0.310041 0.957757 C\n0.154056 0.689959 0.457757 C\n0.891149 0.856613 0.837711 C\n0.108851 0.143387 0.337711 C\n0.608851 0.356613 0.837711 C\n0.391149 0.643387 0.337711 C\n0.858644 0.930632 0.955576 C\n0.141356 0.069368 0.455576 C\n0.641356 0.430632 0.955576 C\n0.358644 0.569368 0.455576 C\n0.740645 0.798178 0.877036 N\n0.259355 0.201822 0.377036 N\n0.759355 0.298178 0.877036 N\n0.240645 0.701822 0.377036 N\n0.985350 0.847535 0.758942 N\n0.014650 0.152465 0.258942 N\n0.514650 0.347535 0.758942 N\n0.485350 0.652465 0.258942 N\n0.707413 0.875036 0.999492 N\n0.292587 0.124964 0.499492 N\n0.792587 0.375036 0.999492 N\n0.207413 0.624964 0.499492 N\n0.508669 0.754085 0.998949 N\n0.491331 0.245915 0.498949 N\n0.991331 0.254085 0.998949 N\n0.008669 0.745915 0.498949 N\n0.954381 0.923955 0.874453 N\n0.045619 0.076045 0.374453 N\n0.545619 0.423955 0.874453 N\n0.454381 0.576045 0.374453 N\n0.918712 0.995234 0.994053 N\n0.081288 0.004766 0.494053 N\n0.581288 0.495234 0.994053 N\n0.418712 0.504766 0.494053 N\n0.645201 0.686526 0.677450 Cl\n0.354799 0.313474 0.177450 Cl\n0.854799 0.186526 0.677450 Cl\n0.145201 0.813474 0.177450 Cl\n0.440209 0.002891 0.689156 Cl\n0.559791 0.997109 0.189156 Cl\n0.059791 0.502891 0.689156 Cl\n0.940209 0.497109 0.189156 Cl\n0.715489 0.877111 0.368320 Cl\n0.284511 0.122889 0.868320 Cl\n0.784511 0.377111 0.368320 Cl\n0.215489 0.622889 0.868320 Cl\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 2.4770010938977447,
"density_atomic": 0.07403481277797669,
"volume": 1134.601369924551,
"volume_molar": 8.134201376398188,
"formula_full": "Cu12 H24 C12 N24 Cl12",
"formula_reduced": "CuH2CN2Cl",
"formula_anonymous": "ABCD2E2",
"energy": -503.07261572,
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"updated_at": "2021-11-28T01:36:54.321000Z",
"spacegroup": 33
},
{
"id": "mp-698163",
"created_at": "2022-09-04T14:45:07.650538Z",
"structure_string": "Ba12 P12 H12 O48\n1.0\n4.637378 0.000000 0.000000\n0.000000 14.376094 0.000000\n0.000000 0.000000 17.481093\nBa P H O\n12 12 12 48\ndirect\n0.359686 0.397853 0.250000 Ba\n0.140314 0.897853 0.250000 Ba\n0.640314 0.602147 0.750000 Ba\n0.859686 0.102147 0.750000 Ba\n0.800132 0.602767 0.413680 Ba\n0.699868 0.102767 0.086320 Ba\n0.199868 0.397233 0.913680 Ba\n0.300132 0.897233 0.586320 Ba\n0.199868 0.397233 0.586320 Ba\n0.300132 0.897233 0.913680 Ba\n0.800132 0.602767 0.086320 Ba\n0.699868 0.102767 0.413680 Ba\n0.255375 0.133165 0.250000 P\n0.244625 0.633165 0.250000 P\n0.744625 0.866835 0.750000 P\n0.755375 0.366835 0.750000 P\n0.771056 0.359133 0.417029 P\n0.728944 0.859133 0.082971 P\n0.228944 0.640867 0.917029 P\n0.271056 0.140867 0.582971 P\n0.228944 0.640867 0.582971 P\n0.271056 0.140867 0.917029 P\n0.771056 0.359133 0.082971 P\n0.728944 0.859133 0.417029 P\n0.222346 0.293250 0.421347 H\n0.277654 0.793250 0.078653 H\n0.777654 0.706750 0.921347 H\n0.722346 0.206750 0.578653 H\n0.777654 0.706750 0.578653 H\n0.722346 0.206750 0.921347 H\n0.222346 0.293250 0.078653 H\n0.277654 0.793250 0.421347 H\n0.859529 0.213295 0.250000 H\n0.640471 0.713295 0.250000 H\n0.140471 0.786705 0.750000 H\n0.359529 0.286705 0.750000 H\n0.877065 0.417593 0.348474 O\n0.622935 0.917593 0.151526 O\n0.122935 0.582407 0.848474 O\n0.377065 0.082407 0.651526 O\n0.122935 0.582407 0.651526 O\n0.377065 0.082407 0.848474 O\n0.877065 0.417593 0.151526 O\n0.622935 0.917593 0.348474 O\n0.177425 0.078038 0.322765 O\n0.322575 0.578038 0.177235 O\n0.822575 0.921962 0.822765 O\n0.677425 0.421962 0.677235 O\n0.822575 0.921962 0.677235 O\n0.677425 0.421962 0.822765 O\n0.177425 0.078038 0.177235 O\n0.322575 0.578038 0.322765 O\n0.712137 0.420943 0.487066 O\n0.787863 0.920943 0.012934 O\n0.287863 0.579057 0.987066 O\n0.212137 0.079057 0.512934 O\n0.287863 0.579057 0.512934 O\n0.212137 0.079057 0.987066 O\n0.712137 0.420943 0.012934 O\n0.787863 0.920943 0.487066 O\n0.511102 0.298726 0.391697 O\n0.988898 0.798726 0.108303 O\n0.488898 0.701274 0.891697 O\n0.011102 0.201274 0.608303 O\n0.488898 0.701274 0.608303 O\n0.011102 0.201274 0.891697 O\n0.511102 0.298726 0.108303 O\n0.988898 0.798726 0.391697 O\n0.012424 0.285253 0.442930 O\n0.487576 0.785253 0.057070 O\n0.987576 0.714747 0.942930 O\n0.512424 0.214747 0.557070 O\n0.987576 0.714747 0.557070 O\n0.512424 0.214747 0.942930 O\n0.012424 0.285253 0.057070 O\n0.487576 0.785253 0.442930 O\n0.573236 0.161527 0.250000 O\n0.926764 0.661527 0.250000 O\n0.426764 0.838473 0.750000 O\n0.073236 0.338473 0.750000 O\n0.073892 0.228982 0.250000 O\n0.426108 0.728982 0.250000 O\n0.926108 0.771018 0.750000 O\n0.573892 0.271018 0.750000 O\n",
"nsites": 84,
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"elements": [
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"density": 3.9890991326824086,
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"volume": 1165.4187055345508,
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"formula_full": "Ba12 P12 H12 O48",
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},
{
"id": "mp-620058",
"created_at": "2022-09-04T14:45:16.222846Z",
"structure_string": "Pb12 N72\n1.0\n6.696317 0.000000 0.000000\n0.000000 11.818231 0.000000\n0.000000 0.000000 16.386867\nPb N\n12 72\ndirect\n0.149846 0.623779 0.906427 Pb\n0.163939 0.627036 0.583635 Pb\n0.663939 0.872964 0.583635 Pb\n0.940778 0.131263 0.741558 Pb\n0.836061 0.372964 0.083635 Pb\n0.649846 0.876221 0.906427 Pb\n0.336061 0.127036 0.083635 Pb\n0.440778 0.368737 0.741558 Pb\n0.350154 0.123779 0.406427 Pb\n0.559222 0.631263 0.241558 Pb\n0.850154 0.376221 0.406427 Pb\n0.059222 0.868737 0.241558 Pb\n0.651258 0.227821 0.321869 N\n0.210330 0.502710 0.443804 N\n0.634504 0.219812 0.854159 N\n0.994411 0.997279 0.864062 N\n0.111479 0.263278 0.562099 N\n0.172730 0.588255 0.241607 N\n0.710330 0.997290 0.443804 N\n0.581774 0.263575 0.492752 N\n0.171012 0.994698 0.582941 N\n0.824572 0.502194 0.547013 N\n0.828988 0.005302 0.082941 N\n0.105524 0.263442 0.923964 N\n0.894476 0.736558 0.423964 N\n0.155280 0.274831 0.249413 N\n0.827270 0.411745 0.741607 N\n0.863565 0.710585 0.130537 N\n0.289670 0.002710 0.943804 N\n0.175428 0.497806 0.047013 N\n0.081774 0.236425 0.492752 N\n0.656939 0.219974 0.177455 N\n0.672730 0.911745 0.241607 N\n0.151258 0.272179 0.321869 N\n0.481988 0.491798 0.119231 N\n0.348742 0.772179 0.821869 N\n0.843061 0.719974 0.677455 N\n0.134504 0.280188 0.854159 N\n0.789670 0.497290 0.943804 N\n0.324572 0.997806 0.547013 N\n0.005589 0.002721 0.364062 N\n0.655280 0.225169 0.249413 N\n0.671012 0.505302 0.582941 N\n0.363565 0.789415 0.130537 N\n0.869111 0.485198 0.243226 N\n0.857747 0.999494 0.404254 N\n0.369111 0.014802 0.243226 N\n0.130889 0.514802 0.743226 N\n0.475547 0.036340 0.742343 N\n0.024453 0.536340 0.242343 N\n0.505589 0.497279 0.364062 N\n0.865496 0.719812 0.354159 N\n0.975547 0.463660 0.742343 N\n0.611479 0.236722 0.562099 N\n0.136435 0.289415 0.630537 N\n0.642253 0.499494 0.904254 N\n0.328988 0.494698 0.082941 N\n0.844720 0.725169 0.749413 N\n0.636435 0.210585 0.630537 N\n0.074866 0.245325 0.994649 N\n0.925134 0.754675 0.494649 N\n0.343061 0.780026 0.677455 N\n0.518012 0.508202 0.619231 N\n0.425134 0.745325 0.494649 N\n0.848742 0.727821 0.821869 N\n0.394476 0.763442 0.423964 N\n0.142253 0.000506 0.904254 N\n0.357747 0.500506 0.404254 N\n0.981988 0.008202 0.119231 N\n0.418226 0.736425 0.992752 N\n0.630889 0.985198 0.743226 N\n0.524453 0.963660 0.242343 N\n0.574866 0.254675 0.994649 N\n0.918226 0.763575 0.992752 N\n0.365496 0.780188 0.354159 N\n0.327270 0.088255 0.741607 N\n0.675428 0.002194 0.047013 N\n0.494411 0.502721 0.864062 N\n0.388521 0.763278 0.062099 N\n0.888521 0.736722 0.062099 N\n0.344720 0.774831 0.749413 N\n0.605524 0.236558 0.923964 N\n0.156939 0.280026 0.177455 N\n0.018012 0.991798 0.619231 N\n",
"nsites": 84,
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"elements": [
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"chemical_system": "N-Pb",
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"volume": 1296.8340594340912,
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"formula_full": "Pb12 N72",
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"spacegroup": 33
},
{
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