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{
"id": "mp-1195275",
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"structure_string": "Rb8 H24 C8 N16 O8\n1.0\n7.359182 0.000000 0.000000\n0.000000 7.629613 0.000000\n0.000000 0.000000 14.280165\nRb H C N O\n8 24 8 16 8\ndirect\n0.395101 0.957507 0.189483 Rb\n0.895101 0.542493 0.810517 Rb\n0.604899 0.457507 0.310517 Rb\n0.104899 0.042493 0.689483 Rb\n0.604899 0.042493 0.810517 Rb\n0.104899 0.457507 0.189483 Rb\n0.395101 0.542493 0.689483 Rb\n0.895101 0.957507 0.310517 Rb\n0.889402 0.910360 0.962459 H\n0.389402 0.589640 0.037541 H\n0.110598 0.410360 0.537541 H\n0.610598 0.089640 0.462459 H\n0.110598 0.089640 0.037541 H\n0.610598 0.410360 0.962459 H\n0.889402 0.589640 0.462459 H\n0.389402 0.910360 0.537541 H\n0.714980 0.759833 0.977449 H\n0.214980 0.740167 0.022551 H\n0.285020 0.259833 0.522551 H\n0.785020 0.240167 0.477449 H\n0.285020 0.240167 0.022551 H\n0.785020 0.259833 0.977449 H\n0.714980 0.740167 0.477449 H\n0.214980 0.759833 0.522551 H\n0.671124 0.646939 0.119635 H\n0.171124 0.853061 0.880365 H\n0.328876 0.146939 0.380365 H\n0.828876 0.353061 0.619635 H\n0.328876 0.353061 0.880365 H\n0.828876 0.146939 0.119635 H\n0.671124 0.853061 0.619635 H\n0.171124 0.646939 0.380365 H\n0.880922 0.794084 0.093063 C\n0.380922 0.705916 0.906937 C\n0.119078 0.294084 0.406937 C\n0.619078 0.205916 0.593063 C\n0.119078 0.205916 0.906937 C\n0.619078 0.294084 0.093063 C\n0.880922 0.705916 0.593063 C\n0.380922 0.794084 0.406937 C\n0.840088 0.802525 0.997510 N\n0.340088 0.697475 0.002490 N\n0.159912 0.302525 0.502490 N\n0.659912 0.197475 0.497510 N\n0.159912 0.197475 0.002490 N\n0.659912 0.302525 0.997510 N\n0.840088 0.697475 0.497510 N\n0.340088 0.802525 0.502490 N\n0.780314 0.702403 0.153159 N\n0.280314 0.797597 0.846841 N\n0.219686 0.202403 0.346841 N\n0.719686 0.297597 0.653159 N\n0.219686 0.297597 0.846841 N\n0.719686 0.202403 0.153159 N\n0.780314 0.797597 0.653159 N\n0.280314 0.702403 0.346841 N\n0.027911 0.874898 0.118821 O\n0.527911 0.625102 0.881179 O\n0.972089 0.374898 0.381179 O\n0.472089 0.125102 0.618821 O\n0.972089 0.125102 0.881179 O\n0.472089 0.374898 0.118821 O\n0.027911 0.625102 0.618821 O\n0.527911 0.874898 0.381179 O\n",
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],
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"density": 2.3943470162265936,
"density_atomic": 0.07982054619605468,
"volume": 801.7985725480208,
"volume_molar": 7.544599789142584,
"formula_full": "Rb8 H24 C8 N16 O8",
"formula_reduced": "RbH3CN2O",
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"energy": -388.62141903,
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"updated_at": "2021-11-28T01:39:08.372000Z",
"spacegroup": 61
},
{
"id": "mp-23471",
"created_at": "2022-09-04T14:48:25.491964Z",
"structure_string": "K2 Ru1 Cl6\n1.0\n0.000000 4.951121 4.951121\n4.951121 0.000000 4.951121\n4.951121 4.951121 0.000000\nK Ru Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ru\n0.762608 0.762608 0.237392 Cl\n0.762608 0.237392 0.762608 Cl\n0.237392 0.762608 0.237392 Cl\n0.237392 0.237392 0.762608 Cl\n0.237392 0.762608 0.762608 Cl\n0.762608 0.237392 0.237392 Cl\n",
"nsites": 9,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-K-Ru",
"density": 2.6814980562030235,
"density_atomic": 0.03707677003874993,
"volume": 242.73959114005504,
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"formula_full": "K2 Ru1 Cl6",
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"formula_anonymous": "AB2C6",
"energy": -37.03163441,
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"spacegroup": 225
},
{
"id": "mp-1197801",
"created_at": "2022-09-04T14:48:17.633663Z",
"structure_string": "Ag12 P8 N4 O24 F8\n1.0\n2.774553 16.261826 0.000000\n-2.774553 16.261826 0.000000\n0.000000 2.966100 9.540308\nAg P N O F\n12 8 4 24 8\ndirect\n0.818628 0.274180 0.829201 Ag\n0.725820 0.181372 0.170799 Ag\n0.366983 0.724860 0.329448 Ag\n0.275140 0.633017 0.670552 Ag\n0.217468 0.782532 0.000000 Ag\n0.877543 0.122457 0.500000 Ag\n0.587705 0.001021 0.004639 Ag\n0.998979 0.412295 0.995361 Ag\n0.095925 0.491122 0.495867 Ag\n0.508878 0.904075 0.504133 Ag\n0.526089 0.976242 0.749723 Ag\n0.023758 0.473911 0.250277 Ag\n0.105809 0.512222 0.816216 P\n0.487778 0.894191 0.183784 P\n0.612323 0.006167 0.315456 P\n0.993833 0.387677 0.684544 P\n0.904737 0.212936 0.141379 P\n0.787064 0.095263 0.858621 P\n0.306792 0.811848 0.641120 P\n0.188152 0.693208 0.358880 P\n0.449338 0.803083 0.912041 N\n0.196917 0.550662 0.087959 N\n0.907457 0.343703 0.408670 N\n0.656297 0.092543 0.591330 N\n0.243190 0.353566 0.700716 O\n0.646434 0.756810 0.299284 O\n0.763806 0.836111 0.202368 O\n0.163889 0.236194 0.797632 O\n0.186476 0.389530 0.962579 O\n0.610470 0.813524 0.037421 O\n0.688242 0.890070 0.464053 O\n0.109930 0.311758 0.535947 O\n0.827004 0.775565 0.805479 O\n0.224435 0.172996 0.194521 O\n0.335359 0.263834 0.299933 O\n0.736166 0.664641 0.700067 O\n0.725996 0.352276 0.051038 O\n0.647724 0.274004 0.948962 O\n0.445280 0.633473 0.551283 O\n0.366527 0.554720 0.448717 O\n0.161900 0.931605 0.137867 O\n0.068395 0.838100 0.862133 O\n0.025750 0.068791 0.637938 O\n0.931209 0.974250 0.362062 O\n0.799632 0.301651 0.290399 O\n0.698349 0.200368 0.709601 O\n0.395563 0.707228 0.790433 O\n0.292772 0.604437 0.209567 O\n0.184019 0.535181 0.788826 F\n0.464819 0.815981 0.211174 F\n0.676818 0.043273 0.287978 F\n0.956727 0.323182 0.712022 F\n0.941732 0.277257 0.070036 F\n0.722743 0.058268 0.929964 F\n0.372593 0.847305 0.569110 F\n0.152695 0.627407 0.430890 F\n",
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"elements": [
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"F"
],
"chemical_system": "Ag-F-N-O-P",
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"density_atomic": 0.06504790302115482,
"volume": 860.9040014985223,
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"formula_full": "Ag12 P8 N4 O24 F8",
"formula_reduced": "Ag3P2N(O3F)2",
"formula_anonymous": "AB2C2D3E6",
"energy": -321.6018002,
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"spacegroup": 5
},
{
"id": "mp-11764",
"created_at": "2022-09-04T14:48:17.634590Z",
"structure_string": "Ho4 Sn4 Pd4\n1.0\n4.629233 0.000000 0.000000\n0.000000 7.189166 0.000000\n0.000000 0.000000 7.996193\nHo Sn Pd\n4 4 4\ndirect\n0.250000 0.509011 0.206765 Ho\n0.750000 0.490989 0.793235 Ho\n0.250000 0.009011 0.293235 Ho\n0.750000 0.990989 0.706765 Ho\n0.250000 0.695653 0.587485 Sn\n0.750000 0.804347 0.087485 Sn\n0.250000 0.195653 0.912515 Sn\n0.750000 0.304347 0.412515 Sn\n0.750000 0.205995 0.084563 Pd\n0.250000 0.294005 0.584563 Pd\n0.750000 0.705995 0.415437 Pd\n0.250000 0.794005 0.915437 Pd\n",
"nsites": 12,
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"elements": [
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],
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"density": 9.735764082263275,
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"volume": 266.1158977220918,
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"formula_full": "Ho4 Sn4 Pd4",
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"formula_anonymous": "ABC",
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},
{
"id": "mp-568469",
"created_at": "2022-09-04T14:48:17.641846Z",
"structure_string": "Ca8 Ti2 N8\n1.0\n6.003839 0.000000 0.000000\n2.261750 5.599851 0.000000\n1.640043 2.390696 8.523697\nCa Ti N\n8 2 8\ndirect\n0.235923 0.954550 0.606570 Ca\n0.774236 0.578426 0.176528 Ca\n0.737578 0.228019 0.981719 Ca\n0.270822 0.519553 0.427136 Ca\n0.764077 0.045450 0.393430 Ca\n0.225764 0.421574 0.823472 Ca\n0.729178 0.480447 0.572864 Ca\n0.262422 0.771981 0.018281 Ca\n0.715823 0.847582 0.756212 Ti\n0.284177 0.152418 0.243788 Ti\n0.969807 0.709311 0.609177 N\n0.511768 0.176015 0.636689 N\n0.030193 0.290689 0.390823 N\n0.518048 0.634281 0.803981 N\n0.115767 0.168503 0.072737 N\n0.488232 0.823985 0.363311 N\n0.481952 0.365719 0.196019 N\n0.884233 0.831497 0.927263 N\n",
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"volume": 286.57183998681836,
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"formula_full": "Ca8 Ti2 N8",
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{
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"structure_string": "V4 Ag4 Te4 O20\n1.0\n11.543417 0.000000 0.000000\n0.000000 5.947793 0.000000\n0.000000 1.516335 6.731902\nV Ag Te O\n4 4 4 20\ndirect\n0.120695 0.320703 0.411755 V\n0.879305 0.679297 0.588245 V\n0.379305 0.320703 0.911755 V\n0.620695 0.679297 0.088245 V\n0.791498 0.198229 0.309506 Ag\n0.708502 0.198229 0.809506 Ag\n0.208502 0.801771 0.690494 Ag\n0.291498 0.801771 0.190494 Ag\n0.939457 0.759487 0.097215 Te\n0.439457 0.240513 0.402785 Te\n0.560543 0.759487 0.597215 Te\n0.060543 0.240513 0.902785 Te\n0.907907 0.123699 0.987303 O\n0.297264 0.531397 0.968024 O\n0.207638 0.135935 0.325455 O\n0.792362 0.864065 0.674545 O\n0.483787 0.438521 0.720051 O\n0.547591 0.834659 0.858280 O\n0.707638 0.864065 0.174545 O\n0.452409 0.165341 0.141720 O\n0.592093 0.123699 0.487303 O\n0.202736 0.531397 0.468024 O\n0.702736 0.468603 0.031976 O\n0.797264 0.468603 0.531976 O\n0.016213 0.438521 0.220051 O\n0.516213 0.561479 0.279949 O\n0.092093 0.876301 0.012697 O\n0.407907 0.876301 0.512697 O\n0.952409 0.834659 0.358280 O\n0.292362 0.135935 0.825455 O\n0.047591 0.165341 0.641720 O\n0.983787 0.561479 0.779949 O\n",
"nsites": 32,
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"formula_full": "V4 Ag4 Te4 O20",
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},
{
"id": "mp-1204555",
"created_at": "2022-09-04T14:48:21.816527Z",
"structure_string": "Mg8 As8 O64\n1.0\n6.965321 0.000000 0.000000\n0.000000 10.552805 0.000000\n0.000000 0.000000 16.912259\nMg As O\n8 8 64\ndirect\n0.862346 0.507028 0.141571 Mg\n0.362346 0.992972 0.858429 Mg\n0.137654 0.007028 0.358429 Mg\n0.637654 0.492972 0.641571 Mg\n0.137654 0.492972 0.858429 Mg\n0.637654 0.007028 0.141571 Mg\n0.862346 0.992972 0.641571 Mg\n0.362346 0.507028 0.358429 Mg\n0.475272 0.198545 0.412764 As\n0.975272 0.301455 0.587236 As\n0.524728 0.698545 0.087236 As\n0.024728 0.801455 0.912764 As\n0.524728 0.801455 0.587236 As\n0.024728 0.698545 0.412764 As\n0.475272 0.301455 0.912764 As\n0.975272 0.198545 0.087236 As\n0.854522 0.310729 0.496973 O\n0.354522 0.189271 0.503027 O\n0.145478 0.810729 0.003027 O\n0.645478 0.689271 0.996973 O\n0.145478 0.689271 0.503027 O\n0.645478 0.810729 0.496973 O\n0.854522 0.189271 0.996973 O\n0.354522 0.310729 0.003027 O\n0.712482 0.153343 0.432424 O\n0.212482 0.346657 0.567576 O\n0.287518 0.653343 0.067576 O\n0.787518 0.846657 0.932424 O\n0.287518 0.846657 0.567576 O\n0.787518 0.653343 0.432424 O\n0.712482 0.346657 0.932424 O\n0.212482 0.153343 0.067576 O\n0.458507 0.338838 0.363294 O\n0.958507 0.161162 0.636706 O\n0.541493 0.838838 0.136706 O\n0.041493 0.661162 0.863294 O\n0.541493 0.661162 0.636706 O\n0.041493 0.838838 0.363294 O\n0.458507 0.161162 0.863294 O\n0.958507 0.338838 0.136706 O\n0.886031 0.082041 0.147329 O\n0.386031 0.417959 0.852671 O\n0.113969 0.582041 0.352671 O\n0.613969 0.917959 0.647329 O\n0.113969 0.917959 0.852671 O\n0.613969 0.582041 0.147329 O\n0.886031 0.417959 0.647329 O\n0.386031 0.082041 0.352671 O\n0.944888 0.142373 0.317037 O\n0.444888 0.357627 0.682963 O\n0.055112 0.642373 0.182963 O\n0.555112 0.857627 0.817037 O\n0.055112 0.857627 0.682963 O\n0.555112 0.642373 0.317037 O\n0.944888 0.357627 0.817037 O\n0.444888 0.142373 0.182963 O\n0.881124 0.343336 0.296647 O\n0.381124 0.156664 0.703353 O\n0.118876 0.843336 0.203353 O\n0.618876 0.656664 0.796647 O\n0.118876 0.656664 0.703353 O\n0.618876 0.843336 0.296647 O\n0.881124 0.156664 0.796647 O\n0.381124 0.343336 0.203353 O\n0.502223 0.264220 0.178762 O\n0.002223 0.235780 0.821238 O\n0.497777 0.764220 0.321238 O\n0.997777 0.735780 0.678762 O\n0.497777 0.735780 0.821238 O\n0.997777 0.764220 0.178762 O\n0.502223 0.235780 0.678762 O\n0.002223 0.264220 0.321238 O\n0.576281 0.017482 0.015969 O\n0.076281 0.482518 0.984031 O\n0.423719 0.517482 0.484031 O\n0.923719 0.982518 0.515969 O\n0.423719 0.982518 0.984031 O\n0.923719 0.517482 0.015969 O\n0.576281 0.482518 0.515969 O\n0.076281 0.017482 0.484031 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "As-Mg-O",
"density": 2.428166205463363,
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"volume": 1243.1131767972868,
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"formula_full": "Mg8 As8 O64",
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},
{
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