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{
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{
"id": "mp-1100646",
"created_at": "2022-09-04T14:42:17.290224Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.463537 10.496724 0.000000\n-1.463537 10.496724 0.000000\n0.000000 3.019933 9.418477\nLi Mn Co O\n9 2 5 16\ndirect\n0.437030 0.437030 0.813877 Li\n0.306859 0.306859 0.428627 Li\n0.193033 0.193033 0.073757 Li\n0.808564 0.808564 0.947279 Li\n0.686553 0.686553 0.555374 Li\n0.564693 0.564693 0.192818 Li\n0.066631 0.066631 0.679222 Li\n0.936817 0.936817 0.309596 Li\n0.749926 0.749926 0.251018 Li\n0.999660 0.999660 0.000826 Mn\n0.874867 0.874867 0.624881 Mn\n0.628540 0.628540 0.876176 Co\n0.506036 0.506036 0.494791 Co\n0.365000 0.365000 0.129792 Co\n0.246353 0.246353 0.751063 Co\n0.135161 0.135161 0.367516 Co\n0.528153 0.528153 0.861569 O\n0.403586 0.403586 0.488450 O\n0.287757 0.287757 0.089330 O\n0.911751 0.911751 0.980794 O\n0.784709 0.784709 0.606304 O\n0.653424 0.653424 0.228208 O\n0.155005 0.155005 0.728665 O\n0.027554 0.027554 0.353639 O\n0.346487 0.346487 0.761978 O\n0.212759 0.212759 0.409380 O\n0.090173 0.090173 0.017430 O\n0.719404 0.719404 0.898989 O\n0.588965 0.588965 0.526968 O\n0.473258 0.473258 0.135518 O\n0.962529 0.962529 0.646932 O\n0.848763 0.848763 0.269233 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
},
{
"id": "mp-1187107",
"created_at": "2022-09-04T14:42:17.311727Z",
"structure_string": "Sr3 Ca1\n1.0\n0.000000 4.627973 4.627973\n4.627973 0.000000 4.627973\n4.627973 4.627973 0.000000\nSr Ca\n3 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
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"formula_full": "Sr3 Ca1",
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"updated_at": "2021-11-28T01:35:42.711000Z",
"spacegroup": 225
},
{
"id": "mp-6569",
"created_at": "2022-09-04T14:42:17.249426Z",
"structure_string": "K12 Hg4 N20 O44\n1.0\n9.662862 0.000000 0.000000\n0.000000 10.887622 0.000000\n0.000000 0.000000 12.593727\nK Hg N O\n12 4 20 44\ndirect\n0.400588 0.750000 0.015634 K\n0.900588 0.250000 0.484366 K\n0.599412 0.250000 0.984366 K\n0.099412 0.750000 0.515634 K\n0.065548 0.496107 0.202435 K\n0.565548 0.503893 0.297565 K\n0.934452 0.996107 0.797565 K\n0.434452 0.003893 0.702435 K\n0.565548 0.996107 0.297565 K\n0.434452 0.496107 0.702435 K\n0.065548 0.003893 0.202435 K\n0.934452 0.503893 0.797565 K\n0.812299 0.750000 0.087414 Hg\n0.312299 0.250000 0.412586 Hg\n0.187701 0.250000 0.912586 Hg\n0.687701 0.750000 0.587414 Hg\n0.693915 0.996879 0.035464 N\n0.236275 0.750000 0.747809 N\n0.736275 0.250000 0.752191 N\n0.763725 0.250000 0.252191 N\n0.263725 0.750000 0.247809 N\n0.417890 0.750000 0.467316 N\n0.917890 0.250000 0.032684 N\n0.582110 0.250000 0.532684 N\n0.082110 0.750000 0.967316 N\n0.655104 0.750000 0.829226 N\n0.155104 0.250000 0.670774 N\n0.344896 0.250000 0.170774 N\n0.844896 0.750000 0.329226 N\n0.193915 0.496879 0.464536 N\n0.693915 0.503121 0.035464 N\n0.806085 0.996879 0.535464 N\n0.306085 0.003121 0.964536 N\n0.193915 0.003121 0.464536 N\n0.306085 0.496879 0.964536 N\n0.806085 0.503121 0.535464 N\n0.375316 0.412322 0.919789 O\n0.070142 0.750000 0.067831 O\n0.570142 0.250000 0.432169 O\n0.929858 0.250000 0.932169 O\n0.429858 0.750000 0.567831 O\n0.319406 0.851147 0.221113 O\n0.819406 0.148853 0.278887 O\n0.680594 0.351147 0.778887 O\n0.180594 0.648853 0.721113 O\n0.680594 0.148853 0.778887 O\n0.180594 0.851147 0.721113 O\n0.319406 0.648853 0.221113 O\n0.819406 0.351147 0.278887 O\n0.150155 0.750000 0.298014 O\n0.650155 0.250000 0.201986 O\n0.849845 0.250000 0.701986 O\n0.817991 0.971503 0.014949 O\n0.317991 0.028497 0.485051 O\n0.182009 0.471503 0.985051 O\n0.682009 0.528497 0.514949 O\n0.182009 0.028497 0.985051 O\n0.682009 0.971503 0.514949 O\n0.817991 0.528497 0.014949 O\n0.317991 0.471503 0.485051 O\n0.624684 0.912322 0.080211 O\n0.124684 0.087678 0.419789 O\n0.349845 0.750000 0.798014 O\n0.875316 0.587678 0.580211 O\n0.375316 0.087678 0.919789 O\n0.875316 0.912322 0.580211 O\n0.624684 0.587678 0.080211 O\n0.124684 0.412322 0.419789 O\n0.835820 0.848435 0.276473 O\n0.335820 0.151565 0.223527 O\n0.164180 0.348435 0.723527 O\n0.664180 0.651565 0.776473 O\n0.164180 0.151565 0.723527 O\n0.664180 0.848435 0.776473 O\n0.835820 0.651565 0.276473 O\n0.335820 0.348435 0.223527 O\n0.529354 0.750000 0.415639 O\n0.470646 0.250000 0.584361 O\n0.029354 0.250000 0.084361 O\n0.970646 0.750000 0.915639 O\n",
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"elements": [
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"Hg",
"N",
"O"
],
"chemical_system": "Hg-K-N-O",
"density": 2.8270089592327166,
"density_atomic": 0.06038052719650084,
"volume": 1324.9304654073333,
"volume_molar": 9.973647199869088,
"formula_full": "K12 Hg4 N20 O44",
"formula_reduced": "K3HgN5O11",
"formula_anonymous": "AB3C5D11",
"energy": -487.49833328,
"energy_per_atom": -6.093729166,
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"updated_at": "2021-11-28T01:35:38.413000Z",
"spacegroup": 62
},
{
"id": "mp-1232054",
"created_at": "2022-09-04T14:42:17.250493Z",
"structure_string": "La4 Mg2 Se8\n1.0\n0.000000 6.076240 6.076240\n6.076240 0.000000 6.076240\n6.076240 6.076240 0.000000\nLa Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.876821 0.876821 0.876821 Se\n0.369536 0.876821 0.876821 Se\n0.876821 0.369536 0.876821 Se\n0.876821 0.876821 0.369536 Se\n0.373179 0.373179 0.880464 Se\n0.373179 0.880464 0.373179 Se\n0.880464 0.373179 0.373179 Se\n0.373179 0.373179 0.373179 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "La-Mg-Se",
"density": 4.574059931283325,
"density_atomic": 0.0312027794930951,
"volume": 448.67797764933334,
"volume_molar": 19.300013837974422,
"formula_full": "La4 Mg2 Se8",
"formula_reduced": "La2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -78.76472167,
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"updated_at": "2021-11-28T01:35:32.312000Z",
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},
{
"id": "mp-1105449",
"created_at": "2022-09-04T14:42:17.251042Z",
"structure_string": "Sm2 Tl2 P4 Se12\n1.0\n7.755927 0.000000 0.000000\n0.000000 6.911998 0.000000\n0.000000 0.180822 10.353501\nSm Tl P Se\n2 2 4 12\ndirect\n0.497832 0.286545 0.502440 Sm\n0.997832 0.713455 0.497560 Sm\n0.216481 0.812310 0.993496 Tl\n0.716481 0.187690 0.006504 Tl\n0.224208 0.308066 0.798174 P\n0.724208 0.691934 0.201826 P\n0.006827 0.188442 0.677142 P\n0.506827 0.811558 0.322858 P\n0.431286 0.097036 0.769550 Se\n0.931286 0.902964 0.230450 Se\n0.411019 0.088475 0.243093 Se\n0.911019 0.911525 0.756907 Se\n0.132518 0.343816 0.993095 Se\n0.632518 0.656184 0.006905 Se\n0.305979 0.567894 0.678205 Se\n0.805979 0.432106 0.321795 Se\n0.126626 0.136416 0.483497 Se\n0.626626 0.863584 0.516503 Se\n0.809133 0.423523 0.674624 Se\n0.309133 0.576477 0.325376 Se\n",
"nsites": 20,
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"elements": [
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],
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"volume": 555.0403372313555,
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"updated_at": "2021-11-28T01:35:45.251000Z",
"spacegroup": 4
},
{
"id": "mp-707052",
"created_at": "2022-09-04T14:42:17.255278Z",
"structure_string": "Cu4 H48 Se4 N16 O16\n1.0\n11.105465 0.000000 0.000000\n0.000000 7.823406 0.000000\n0.000000 5.274468 10.929008\nCu H Se N O\n4 48 4 16 16\ndirect\n0.228142 0.718964 0.042792 Cu\n0.271858 0.718964 0.542792 Cu\n0.771858 0.281036 0.957208 Cu\n0.728142 0.281036 0.457208 Cu\n0.851413 0.812545 0.885839 H\n0.648587 0.812545 0.385839 H\n0.148587 0.187455 0.114161 H\n0.351413 0.187455 0.614161 H\n0.418387 0.074784 0.377430 H\n0.081613 0.074784 0.877430 H\n0.581613 0.925216 0.622570 H\n0.918387 0.925216 0.122570 H\n0.093386 0.099322 0.930320 H\n0.406614 0.099322 0.430320 H\n0.906614 0.900678 0.069680 H\n0.593386 0.900678 0.569680 H\n0.969333 0.575417 0.059105 H\n0.530667 0.575417 0.559105 H\n0.030667 0.424583 0.940895 H\n0.469333 0.424583 0.440895 H\n0.045007 0.706575 0.170129 H\n0.454993 0.706575 0.670129 H\n0.954993 0.293425 0.829871 H\n0.545007 0.293425 0.329871 H\n0.131163 0.518812 0.246913 H\n0.368837 0.518812 0.746913 H\n0.868837 0.481188 0.753087 H\n0.631163 0.481188 0.253087 H\n0.327781 0.017967 0.885868 H\n0.172219 0.017967 0.385868 H\n0.672219 0.982033 0.114132 H\n0.827781 0.982033 0.614132 H\n0.271181 0.910097 0.806746 H\n0.228819 0.910097 0.306746 H\n0.728819 0.089903 0.193254 H\n0.771181 0.089903 0.693254 H\n0.393904 0.827671 0.888658 H\n0.106096 0.827671 0.388658 H\n0.606096 0.172329 0.111342 H\n0.893904 0.172329 0.611342 H\n0.383874 0.496570 0.184036 H\n0.116126 0.496570 0.684036 H\n0.616126 0.503430 0.815964 H\n0.883874 0.503430 0.315964 H\n0.339507 0.611567 0.262460 H\n0.160493 0.611567 0.762460 H\n0.660493 0.388433 0.737540 H\n0.839507 0.388433 0.237540 H\n0.437929 0.707403 0.151134 H\n0.062071 0.707403 0.651134 H\n0.562071 0.292597 0.848866 H\n0.937929 0.292597 0.348866 H\n0.330877 0.285277 0.022581 Se\n0.169123 0.285277 0.522581 Se\n0.669123 0.714723 0.977419 Se\n0.830877 0.714723 0.477419 Se\n0.032132 0.488531 0.120541 N\n0.467868 0.488531 0.620541 N\n0.967868 0.511469 0.879459 N\n0.532132 0.511469 0.379459 N\n0.095356 0.602498 0.162819 N\n0.404644 0.602498 0.662819 N\n0.904644 0.397502 0.837181 N\n0.595356 0.397502 0.337181 N\n0.311063 0.886948 0.887965 N\n0.188937 0.886948 0.387965 N\n0.688937 0.113052 0.112035 N\n0.811063 0.113052 0.612035 N\n0.360349 0.628507 0.176151 N\n0.139651 0.628507 0.676151 N\n0.639651 0.371493 0.823849 N\n0.860349 0.371493 0.323849 N\n0.215406 0.108813 0.107119 O\n0.284594 0.108813 0.607119 O\n0.784594 0.891187 0.892881 O\n0.715406 0.891187 0.392881 O\n0.251296 0.483922 0.958204 O\n0.248704 0.483922 0.458204 O\n0.748704 0.516078 0.041796 O\n0.751296 0.516078 0.541796 O\n0.429536 0.276017 0.126962 O\n0.070464 0.276017 0.626962 O\n0.570464 0.723983 0.873038 O\n0.929536 0.723983 0.373038 O\n0.387800 0.212927 0.924297 O\n0.112200 0.212927 0.424297 O\n0.612200 0.787073 0.075703 O\n0.887800 0.787073 0.575703 O\n",
"nsites": 88,
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],
"chemical_system": "Cu-H-N-O-Se",
"density": 1.9210420605828717,
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"volume": 949.5402098447031,
"volume_molar": 6.498028182914478,
"formula_full": "Cu4 H48 Se4 N16 O16",
"formula_reduced": "CuH12Se(NO)4",
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"energy": -448.48211258,
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"updated_at": "2021-11-28T01:35:44.199000Z",
"spacegroup": 14
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{
"id": "mp-644486",
"created_at": "2022-09-04T14:42:17.257812Z",
"structure_string": "K2 Al2 H8\n1.0\n-2.700077 2.700077 6.303571\n2.700077 -2.700077 6.303571\n2.700077 2.700077 -6.303571\nK Al H\n2 2 8\ndirect\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.553438 0.726942 0.634438 H\n0.092505 0.919001 0.365562 H\n0.669001 0.803438 0.326496 H\n0.476942 0.342505 0.673504 H\n0.196562 0.523058 0.865562 H\n0.657495 0.330999 0.134438 H\n0.080999 0.446562 0.173504 H\n0.273058 0.907495 0.826496 H\n",
"nsites": 12,
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],
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"formula_full": "K2 Al2 H8",
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{
"id": "mp-542023",
"created_at": "2022-09-04T14:42:17.259924Z",
"structure_string": "Sc4 Fe2 B4 Rh10\n1.0\n9.328268 0.000000 0.000000\n0.000000 9.328268 0.000000\n0.000000 0.000000 3.084260\nSc Fe B Rh\n4 2 4 10\ndirect\n0.824766 0.324766 0.000000 Sc\n0.324766 0.175234 0.000000 Sc\n0.675234 0.824766 0.000000 Sc\n0.175234 0.675234 0.000000 Sc\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.624306 0.124306 0.000000 B\n0.124306 0.375694 0.000000 B\n0.875694 0.624306 0.000000 B\n0.375694 0.875694 0.000000 B\n0.070655 0.215849 0.500000 Rh\n0.215849 0.929345 0.500000 Rh\n0.784151 0.070655 0.500000 Rh\n0.929345 0.784151 0.500000 Rh\n0.429345 0.715849 0.500000 Rh\n0.570655 0.284151 0.500000 Rh\n0.715849 0.570655 0.500000 Rh\n0.284151 0.429345 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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