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{
"id": "mp-16238",
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"structure_string": "Li2 Ag1 Sb1\n1.0\n0.000000 3.330454 3.330454\n3.330454 0.000000 3.330454\n3.330454 3.330454 0.000000\nLi Ag Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Rb4 V8 P4 O44\n1.0\n7.100541 0.000000 0.000000\n0.000000 10.804198 0.000000\n0.000000 0.000000 12.586901\nRb V P O\n4 8 4 44\ndirect\n0.732407 0.763181 0.207161 Rb\n0.767593 0.236819 0.707161 Rb\n0.232407 0.736819 0.792839 Rb\n0.267593 0.263181 0.292839 Rb\n0.781300 0.496755 0.410109 V\n0.718700 0.503245 0.910109 V\n0.281300 0.003245 0.589891 V\n0.218700 0.996755 0.089891 V\n0.980513 0.774579 0.504099 V\n0.519487 0.225421 0.004099 V\n0.480513 0.725421 0.495901 V\n0.019487 0.274579 0.995901 V\n0.760193 0.580914 0.646413 P\n0.739807 0.419086 0.146413 P\n0.260193 0.919086 0.353587 P\n0.239807 0.080914 0.853587 P\n0.074020 0.843394 0.368026 O\n0.425980 0.156606 0.868026 O\n0.574020 0.656606 0.631974 O\n0.925980 0.343394 0.131974 O\n0.553798 0.596911 0.423955 O\n0.946202 0.403089 0.923955 O\n0.053798 0.903089 0.576045 O\n0.446202 0.096911 0.076045 O\n0.864749 0.325190 0.406508 O\n0.635251 0.674810 0.906508 O\n0.364749 0.174810 0.593492 O\n0.135251 0.825190 0.093492 O\n0.749237 0.801012 0.481953 O\n0.750763 0.198988 0.981953 O\n0.249237 0.698988 0.518047 O\n0.250763 0.301012 0.018047 O\n0.931509 0.670067 0.630335 O\n0.568491 0.329933 0.130335 O\n0.431509 0.829933 0.369665 O\n0.068491 0.170067 0.869665 O\n0.728671 0.480179 0.255876 O\n0.771329 0.519821 0.755876 O\n0.228671 0.019821 0.744124 O\n0.271329 0.980179 0.244124 O\n0.748536 0.072316 0.285018 O\n0.751464 0.927684 0.785018 O\n0.248536 0.427684 0.714982 O\n0.251464 0.572316 0.214982 O\n0.677427 0.309758 0.417388 O\n0.822573 0.690242 0.917388 O\n0.177427 0.190242 0.582612 O\n0.322573 0.809758 0.082612 O\n0.756934 0.062277 0.382461 O\n0.743066 0.937723 0.882461 O\n0.256934 0.437723 0.617539 O\n0.243066 0.562277 0.117539 O\n0.770057 0.472958 0.565838 O\n0.729943 0.527042 0.065838 O\n0.270057 0.027042 0.434162 O\n0.229943 0.972958 0.934162 O\n0.948968 0.608565 0.412912 O\n0.551032 0.391435 0.912912 O\n0.448968 0.891435 0.587088 O\n0.051032 0.108565 0.087088 O\n",
"nsites": 60,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "O-P-Rb-V",
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"density_atomic": 0.06213673938741805,
"volume": 965.612302665326,
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"formula_full": "Rb4 V8 P4 O44",
"formula_reduced": "RbV2PO11",
"formula_anonymous": "ABC2D11",
"energy": -414.50926536,
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"updated_at": "2021-11-28T01:34:57.639000Z",
"spacegroup": 19
},
{
"id": "mp-561405",
"created_at": "2022-09-04T14:40:52.182229Z",
"structure_string": "Sn4 H32 C16 O16\n1.0\n6.121109 0.000000 0.000000\n0.000000 9.399492 0.000000\n0.000000 0.000000 12.986917\nSn H C O\n4 32 16 16\ndirect\n0.105915 0.250000 0.301061 Sn\n0.605915 0.750000 0.198939 Sn\n0.894085 0.750000 0.698939 Sn\n0.394085 0.250000 0.801061 Sn\n0.558554 0.653940 0.811710 H\n0.504380 0.581482 0.421335 H\n0.100772 0.845705 0.530357 H\n0.100772 0.654295 0.530357 H\n0.058554 0.153940 0.688290 H\n0.995620 0.918518 0.921335 H\n0.495620 0.081482 0.578665 H\n0.504380 0.918518 0.421335 H\n0.441446 0.346060 0.188290 H\n0.789898 0.250000 0.889287 H\n0.600772 0.345705 0.969643 H\n0.558554 0.846060 0.811710 H\n0.941446 0.846060 0.311710 H\n0.441446 0.153940 0.188290 H\n0.495620 0.418518 0.578665 H\n0.058554 0.346060 0.688290 H\n0.995620 0.581482 0.921335 H\n0.004380 0.418518 0.078665 H\n0.710102 0.250000 0.389287 H\n0.738469 0.750000 0.895449 H\n0.399228 0.654295 0.030357 H\n0.289898 0.750000 0.610713 H\n0.899228 0.345705 0.469643 H\n0.238469 0.250000 0.604551 H\n0.210102 0.750000 0.110713 H\n0.261531 0.250000 0.104551 H\n0.899228 0.154295 0.469643 H\n0.399228 0.845705 0.030357 H\n0.004380 0.081482 0.078665 H\n0.761531 0.750000 0.395449 H\n0.941446 0.653940 0.311710 H\n0.600772 0.154295 0.969643 H\n0.873801 0.250000 0.423127 C\n0.342329 0.250000 0.179771 C\n0.597022 0.474108 0.636897 C\n0.373801 0.750000 0.076873 C\n0.097022 0.974108 0.863103 C\n0.597022 0.025892 0.636897 C\n0.902978 0.474108 0.136897 C\n0.902978 0.025892 0.136897 C\n0.097022 0.525892 0.863103 C\n0.626199 0.250000 0.923127 C\n0.402978 0.525892 0.363103 C\n0.126199 0.750000 0.576873 C\n0.402978 0.974108 0.363103 C\n0.842329 0.750000 0.320229 C\n0.157671 0.250000 0.679771 C\n0.657671 0.750000 0.820229 C\n0.393859 0.924544 0.272195 O\n0.197293 0.415849 0.894741 O\n0.106141 0.924544 0.772195 O\n0.197293 0.084151 0.894741 O\n0.393859 0.575456 0.272195 O\n0.893859 0.075456 0.227805 O\n0.697293 0.915849 0.605259 O\n0.802707 0.584151 0.105259 O\n0.802707 0.915849 0.105259 O\n0.697293 0.584151 0.605259 O\n0.302707 0.415849 0.394741 O\n0.606141 0.075456 0.727805 O\n0.302707 0.084151 0.394741 O\n0.893859 0.424544 0.227805 O\n0.606141 0.424544 0.727805 O\n0.106141 0.575456 0.772195 O\n",
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"C",
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],
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"density": 2.1228932956525997,
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"volume": 747.2063614690165,
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"formula_full": "Sn4 H32 C16 O16",
"formula_reduced": "SnH8(CO)4",
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"energy": -400.53263305,
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"updated_at": "2021-11-28T01:35:00.607000Z",
"spacegroup": 62
},
{
"id": "mp-1111310",
"created_at": "2022-09-04T14:40:43.410256Z",
"structure_string": "Cs2 Ta1 Cu1 F6\n1.0\n7.307499 -0.000000 -0.000000\n3.653750 6.328480 -0.000000\n3.653750 2.109493 5.966548\nCs Ta Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.313279 0.686721 0.313279 F\n0.686721 0.686721 0.313279 F\n0.686721 0.313279 0.686721 F\n0.686721 0.313279 0.313279 F\n0.313279 0.686721 0.686721 F\n0.313279 0.313279 0.686721 F\n",
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{
"id": "mp-738637",
"created_at": "2022-09-04T14:40:40.476020Z",
"structure_string": "Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.959876 -0.018675 4.025540\n5.271074 11.722238 4.532514\n0.014917 -0.086818 19.054970\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.992530 0.316654 0.660593 Na\n0.007470 0.683346 0.339407 Na\n0.971923 0.178586 0.836113 Na\n0.028077 0.821414 0.163887 Na\n0.000000 0.000000 0.000000 Na\n0.531808 0.091656 0.728426 Bi\n0.468192 0.908344 0.271574 Bi\n0.352895 0.424791 0.771530 Bi\n0.647105 0.575209 0.228470 Bi\n0.052459 0.315259 0.906669 H\n0.947541 0.684741 0.093331 H\n0.020803 0.226019 0.139817 H\n0.979197 0.773981 0.860183 H\n0.914563 0.222732 0.104244 H\n0.085437 0.777268 0.895756 H\n0.054532 0.112568 0.096995 H\n0.945468 0.887432 0.903005 H\n0.093231 0.340735 0.077991 H\n0.906769 0.659265 0.922009 H\n0.182859 0.310338 0.991087 H\n0.817141 0.689662 0.008913 H\n0.050736 0.430849 0.991008 H\n0.949264 0.569151 0.008992 H\n0.752225 0.008974 0.931139 H\n0.247775 0.991026 0.068861 H\n0.592471 0.302951 0.011863 H\n0.407529 0.697049 0.988137 H\n0.740213 0.224801 0.017997 H\n0.259787 0.775199 0.982003 H\n0.696772 0.304716 0.928728 H\n0.303228 0.695284 0.071272 H\n0.498815 0.207190 0.019201 H\n0.501185 0.792810 0.980799 H\n0.538350 0.144555 0.941529 H\n0.461651 0.855445 0.058471 H\n0.573799 0.057048 0.032310 H\n0.426201 0.942952 0.967690 H\n0.889397 0.044157 0.750867 H\n0.110603 0.955843 0.249133 H\n0.175759 0.926439 0.591937 H\n0.824241 0.073561 0.408063 H\n0.113214 0.077024 0.584205 H\n0.886786 0.922976 0.415795 H\n0.191750 0.982522 0.658435 H\n0.808250 0.017478 0.341565 H\n0.069018 0.844302 0.630595 H\n0.930982 0.155698 0.369405 H\n0.003001 0.832085 0.725979 H\n0.996999 0.167915 0.274021 H\n0.920906 0.926233 0.652829 H\n0.079094 0.073767 0.347171 H\n0.702540 0.445663 0.751357 H\n0.297460 0.554337 0.248643 H\n0.738117 0.602290 0.888900 H\n0.261883 0.397710 0.111100 H\n0.823859 0.452637 0.902704 H\n0.176141 0.547363 0.097296 H\n0.861391 0.549193 0.820833 H\n0.138609 0.450807 0.179167 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H\n0.399484 0.525722 0.502064 H\n0.024683 0.261265 0.959091 C\n0.975317 0.738735 0.040909 C\n0.004916 0.204039 0.095129 C\n0.995084 0.795961 0.904871 C\n0.094529 0.342360 0.019992 C\n0.905471 0.657640 0.980008 C\n0.764685 0.078373 0.940184 C\n0.235315 0.921627 0.059816 C\n0.675714 0.252198 0.983708 C\n0.324286 0.747802 0.016292 C\n0.565033 0.138865 0.992358 C\n0.434968 0.861135 0.007642 C\n0.965620 0.057048 0.715701 C\n0.034380 0.942952 0.284299 C\n0.133908 0.993314 0.623797 C\n0.866092 0.006686 0.376203 C\n0.002766 0.892061 0.670896 C\n0.997234 0.107939 0.329104 C\n0.763054 0.444305 0.780340 C\n0.236946 0.555695 0.219660 C\n0.790651 0.531922 0.860427 C\n0.209349 0.468077 0.139573 C\n0.599272 0.603695 0.826291 C\n0.400728 0.396305 0.173709 C\n0.222180 0.240456 0.531770 C\n0.777820 0.759544 0.468230 C\n0.257008 0.288623 0.394530 C\n0.742992 0.711377 0.605470 C\n0.417475 0.164141 0.467814 C\n0.582525 0.835859 0.532186 C\n0.766703 0.441104 0.568815 C\n0.233297 0.558896 0.431185 C\n0.860740 0.286561 0.504334 C\n0.139260 0.713439 0.495666 C\n0.646212 0.388725 0.530443 C\n0.353788 0.611275 0.469557 C\n0.697660 0.041723 0.586607 I\n0.302340 0.958277 0.413393 I\n0.687027 0.892136 0.826598 I\n0.312973 0.107864 0.173402 I\n0.400737 0.968509 0.721248 I\n0.599263 0.031491 0.278752 I\n0.620121 0.259798 0.754870 I\n0.379879 0.740202 0.245130 I\n0.363901 0.333552 0.632318 I\n0.636099 0.666448 0.367682 I\n0.335899 0.180553 0.867140 I\n0.664101 0.819447 0.132860 I\n0.400181 0.625787 0.674502 I\n0.599819 0.374213 0.325498 I\n0.334848 0.485775 0.913891 I\n0.665152 0.514225 0.086109 I\n0.098406 0.542843 0.774506 I\n0.901594 0.457157 0.225494 I\n0.671092 0.153459 0.972637 N\n0.328908 0.846541 0.027363 N\n0.038099 0.271991 0.022780 N\n0.961901 0.728009 0.977220 N\n0.030956 0.983166 0.671512 N\n0.969044 0.016834 0.328488 N\n0.718851 0.524486 0.820204 N\n0.281149 0.475514 0.179796 N\n0.296390 0.232121 0.467075 N\n0.703610 0.767879 0.532925 N\n0.758079 0.374269 0.535310 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"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
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},
{
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