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{
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{
"id": "mp-766204",
"created_at": "2022-09-04T14:45:03.449086Z",
"structure_string": "Zn4 P4 H20 C8 N16 O12\n1.0\n8.401859 0.000000 0.000000\n0.000000 9.391936 0.000000\n0.000000 2.464831 9.578056\nZn P H C N O\n4 4 20 8 16 12\ndirect\n0.605620 0.459621 0.323170 Zn\n0.894380 0.959621 0.323170 Zn\n0.105620 0.040379 0.676830 Zn\n0.394380 0.540379 0.676830 Zn\n0.836272 0.209937 0.479776 P\n0.336272 0.290063 0.520224 P\n0.663728 0.709937 0.479776 P\n0.163728 0.790063 0.520224 P\n0.165019 0.323432 0.094852 H\n0.021480 0.308707 0.221810 H\n0.334981 0.823432 0.094852 H\n0.415989 0.163554 0.274553 H\n0.522681 0.998169 0.326069 H\n0.478520 0.808707 0.221810 H\n0.084011 0.663554 0.274553 H\n0.977319 0.498169 0.326069 H\n0.688369 0.138369 0.503549 H\n0.188369 0.361631 0.496451 H\n0.811631 0.638369 0.503549 H\n0.311631 0.861631 0.496451 H\n0.022681 0.501831 0.673931 H\n0.915989 0.336446 0.725447 H\n0.521480 0.191293 0.778190 H\n0.477319 0.001831 0.673931 H\n0.584011 0.836446 0.725447 H\n0.665019 0.176568 0.905148 H\n0.978520 0.691293 0.778190 H\n0.834981 0.676568 0.905148 H\n0.704195 0.439044 0.027370 C\n0.370338 0.011249 0.161783 C\n0.795805 0.939044 0.027370 C\n0.129662 0.511249 0.161783 C\n0.870338 0.488751 0.838217 C\n0.204195 0.060956 0.972630 C\n0.629662 0.988751 0.838217 C\n0.295805 0.560956 0.972630 C\n0.261103 0.098392 0.079183 N\n0.238897 0.598392 0.079183 N\n0.646874 0.466800 0.127099 N\n0.092133 0.376445 0.148551 N\n0.445655 0.064042 0.257551 N\n0.853126 0.966800 0.127099 N\n0.407867 0.876445 0.148551 N\n0.054345 0.564042 0.257551 N\n0.945655 0.435958 0.742449 N\n0.592133 0.123555 0.851449 N\n0.146874 0.033200 0.872901 N\n0.554345 0.935958 0.742449 N\n0.907867 0.623555 0.851449 N\n0.353126 0.533200 0.872901 N\n0.761103 0.401608 0.920817 N\n0.738897 0.901608 0.920817 N\n0.923773 0.151570 0.366764 O\n0.424402 0.325006 0.379055 O\n0.803547 0.376194 0.428399 O\n0.576227 0.651570 0.366764 O\n0.075598 0.825006 0.379055 O\n0.303547 0.123806 0.571601 O\n0.696453 0.876194 0.428399 O\n0.924402 0.174994 0.620945 O\n0.423773 0.348430 0.633236 O\n0.196453 0.623806 0.571601 O\n0.575598 0.674994 0.620945 O\n0.076227 0.848430 0.633236 O\n",
"nsites": 64,
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],
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"volume": 755.8017363468643,
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"formula_full": "Zn4 P4 H20 C8 N16 O12",
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"formula_anonymous": "ABC2D3E4F5",
"energy": -422.67203592,
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"updated_at": "2021-11-28T01:36:47.455000Z",
"spacegroup": 14
},
{
"id": "mp-1199733",
"created_at": "2022-09-04T14:45:04.762907Z",
"structure_string": "Ir4 C4 S4 N24 Cl8 O32\n1.0\n15.755619 0.000000 0.000000\n0.000000 7.503374 0.000000\n0.000000 7.304727 11.744234\nIr C S N Cl O\n4 4 4 24 8 32\ndirect\n0.862312 0.872453 0.243321 Ir\n0.362312 0.127547 0.256679 Ir\n0.137688 0.127547 0.756679 Ir\n0.637688 0.872453 0.743321 Ir\n0.079848 0.691785 0.228405 C\n0.579848 0.308215 0.271595 C\n0.920152 0.308215 0.771595 C\n0.420152 0.691785 0.728405 C\n0.994224 0.550278 0.277691 S\n0.494224 0.449722 0.222309 S\n0.005776 0.449722 0.722309 S\n0.505776 0.550278 0.777691 S\n0.783329 0.030112 0.244339 N\n0.283329 0.969888 0.255661 N\n0.216671 0.969888 0.755661 N\n0.716671 0.030112 0.744339 N\n0.967000 0.995508 0.264228 N\n0.467000 0.004492 0.235772 N\n0.033000 0.004492 0.735772 N\n0.533000 0.995508 0.764228 N\n0.809884 0.625485 0.271094 N\n0.309884 0.374515 0.228906 N\n0.190116 0.374515 0.728906 N\n0.690116 0.625485 0.771094 N\n0.891980 0.984323 0.091594 N\n0.391980 0.015677 0.408406 N\n0.108020 0.015677 0.908406 N\n0.608020 0.984323 0.591594 N\n0.882548 0.675638 0.424797 N\n0.382548 0.324362 0.075203 N\n0.117452 0.324362 0.575203 N\n0.617452 0.675638 0.924797 N\n0.143854 0.789271 0.191112 N\n0.643854 0.210729 0.308888 N\n0.856146 0.210729 0.808888 N\n0.356146 0.789271 0.691112 N\n0.130524 0.376118 0.013359 Cl\n0.630524 0.623882 0.486641 Cl\n0.869476 0.623882 0.986641 Cl\n0.369476 0.376118 0.513359 Cl\n0.137803 0.894276 0.484899 Cl\n0.637803 0.105724 0.015101 Cl\n0.862197 0.105724 0.515101 Cl\n0.362197 0.894276 0.984899 Cl\n0.203429 0.287924 0.986589 O\n0.703429 0.712076 0.513411 O\n0.796571 0.712076 0.013411 O\n0.296571 0.287924 0.486589 O\n0.054264 0.258165 0.018628 O\n0.554264 0.741835 0.481372 O\n0.945736 0.741835 0.981372 O\n0.445736 0.258165 0.518628 O\n0.142646 0.366627 0.119139 O\n0.642646 0.633373 0.380861 O\n0.857354 0.633373 0.880861 O\n0.357354 0.366627 0.619139 O\n0.119991 0.593552 0.917724 O\n0.619991 0.406448 0.582276 O\n0.880009 0.406448 0.082276 O\n0.380009 0.593552 0.417724 O\n0.062823 0.791166 0.471336 O\n0.562823 0.208834 0.028664 O\n0.937177 0.208834 0.528664 O\n0.437177 0.791166 0.971336 O\n0.213554 0.775518 0.491597 O\n0.713554 0.224482 0.008403 O\n0.786446 0.224482 0.508403 O\n0.286446 0.775518 0.991597 O\n0.143256 0.109010 0.390619 O\n0.643256 0.890990 0.109381 O\n0.856744 0.890990 0.609381 O\n0.356744 0.109010 0.890619 O\n0.128903 0.883492 0.593286 O\n0.628903 0.116508 0.906714 O\n0.871097 0.116508 0.406714 O\n0.371097 0.883492 0.093286 O\n",
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"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ir-N-O-S",
"density": 2.4840225559966855,
"density_atomic": 0.054738996587384195,
"volume": 1388.4068897513528,
"volume_molar": 11.001554897679538,
"formula_full": "Ir4 C4 S4 N24 Cl8 O32",
"formula_reduced": "IrCSN6(ClO4)2",
"formula_anonymous": "ABCD2E6F8",
"energy": -398.96179788,
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"updated_at": "2021-11-28T01:36:45.501000Z",
"spacegroup": 14
},
{
"id": "mp-557822",
"created_at": "2022-09-04T14:45:02.972273Z",
"structure_string": "H48 Pb4 C16 S16 N8 O32\n1.0\n9.163684 0.000000 0.000000\n0.000000 7.876318 0.000000\n0.000000 6.587961 20.425489\nH Pb C S N O\n48 4 16 16 8 32\ndirect\n0.459776 0.464527 0.233991 H\n0.253854 0.545400 0.398189 H\n0.215950 0.320253 0.397127 H\n0.959776 0.535473 0.266009 H\n0.155356 0.057334 0.678362 H\n0.087141 0.436078 0.433320 H\n0.424092 0.060004 0.714233 H\n0.030265 0.862863 0.329515 H\n0.075908 0.060004 0.214233 H\n0.530265 0.137137 0.170485 H\n0.882199 0.606226 0.729043 H\n0.950434 0.797316 0.868634 H\n0.715950 0.679747 0.102873 H\n0.450434 0.202684 0.631366 H\n0.382263 0.291143 0.139305 H\n0.882263 0.708857 0.360695 H\n0.575908 0.939996 0.285767 H\n0.595053 0.175341 0.691514 H\n0.284050 0.320253 0.897127 H\n0.049566 0.202684 0.131366 H\n0.617737 0.708857 0.860695 H\n0.382199 0.393774 0.770957 H\n0.344644 0.057334 0.178362 H\n0.246146 0.545400 0.898189 H\n0.924092 0.939996 0.785767 H\n0.995774 0.438051 0.202047 H\n0.549566 0.797316 0.368634 H\n0.117801 0.393774 0.270957 H\n0.117737 0.291143 0.639305 H\n0.746146 0.454600 0.601811 H\n0.540224 0.535473 0.766009 H\n0.969735 0.137137 0.670485 H\n0.844644 0.942666 0.321638 H\n0.655356 0.942666 0.821638 H\n0.412859 0.436078 0.933320 H\n0.040224 0.464527 0.733991 H\n0.617801 0.606226 0.229043 H\n0.469735 0.862863 0.829515 H\n0.004226 0.561949 0.797953 H\n0.904947 0.175341 0.191514 H\n0.587141 0.563922 0.066680 H\n0.504226 0.438051 0.702047 H\n0.753854 0.454600 0.101811 H\n0.912859 0.563922 0.566680 H\n0.095053 0.824659 0.808486 H\n0.495774 0.561949 0.297953 H\n0.784050 0.679747 0.602873 H\n0.404947 0.824659 0.308486 H\n0.283294 0.808124 0.535605 Pb\n0.783294 0.191876 0.964395 Pb\n0.216706 0.808124 0.035605 Pb\n0.716706 0.191876 0.464395 Pb\n0.202517 0.417295 0.423915 C\n0.496823 0.888439 0.325407 C\n0.544699 0.507789 0.261602 C\n0.921533 0.845614 0.351999 C\n0.421533 0.154386 0.148001 C\n0.044699 0.492211 0.238398 C\n0.503177 0.111561 0.674593 C\n0.578467 0.845614 0.851999 C\n0.797483 0.582705 0.576085 C\n0.078467 0.154386 0.648001 C\n0.297483 0.417295 0.923915 C\n0.455301 0.492211 0.738398 C\n0.702517 0.582705 0.076085 C\n0.003177 0.888439 0.825407 C\n0.955301 0.507789 0.761602 C\n0.996823 0.111561 0.174593 C\n0.653851 0.321997 0.303417 S\n0.077368 0.071102 0.847333 S\n0.291239 0.331474 0.500775 S\n0.153851 0.678003 0.196583 S\n0.560910 0.886816 0.928431 S\n0.708761 0.668526 0.499225 S\n0.439090 0.113184 0.071569 S\n0.939090 0.886816 0.428431 S\n0.422632 0.071102 0.347333 S\n0.346149 0.678003 0.696583 S\n0.060910 0.113184 0.571569 S\n0.208761 0.331474 0.000775 S\n0.791239 0.668526 0.999225 S\n0.577368 0.928898 0.652667 S\n0.922632 0.928898 0.152667 S\n0.846149 0.321997 0.803417 S\n0.941568 0.186613 0.861029 N\n0.280172 0.138613 0.036935 N\n0.441568 0.813387 0.638971 N\n0.780172 0.861387 0.463065 N\n0.058432 0.813387 0.138971 N\n0.558432 0.186613 0.361029 N\n0.719828 0.861387 0.963065 N\n0.219828 0.138613 0.536935 N\n0.048740 0.760721 0.465859 O\n0.451260 0.760721 0.965859 O\n0.235851 0.613548 0.659219 O\n0.442972 0.296697 0.488680 O\n0.233999 0.455820 0.038291 O\n0.667958 0.825957 0.706775 O\n0.951260 0.239279 0.534141 O\n0.030704 0.923310 0.584153 O\n0.764149 0.386452 0.340781 O\n0.735851 0.386452 0.840781 O\n0.291646 0.757741 0.745037 O\n0.766001 0.544180 0.961709 O\n0.349987 0.997085 0.410505 O\n0.167958 0.174043 0.793225 O\n0.557028 0.703303 0.511320 O\n0.733999 0.544180 0.461709 O\n0.708354 0.242259 0.254963 O\n0.332042 0.174043 0.293225 O\n0.530704 0.076690 0.915847 O\n0.469296 0.923310 0.084153 O\n0.942972 0.703303 0.011320 O\n0.057028 0.296697 0.988680 O\n0.849987 0.002915 0.089495 O\n0.264149 0.613548 0.159219 O\n0.266001 0.455820 0.538291 O\n0.150013 0.997085 0.910505 O\n0.791646 0.242259 0.754963 O\n0.548740 0.239279 0.034141 O\n0.208354 0.757741 0.245037 O\n0.969296 0.076690 0.415847 O\n0.650013 0.002915 0.589495 O\n0.832042 0.825957 0.206775 O\n",
"nsites": 124,
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"elements": [
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"volume": 1474.231916742969,
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"formula_full": "H48 Pb4 C16 S16 N8 O32",
"formula_reduced": "H12PbC4S4(NO4)2",
"formula_anonymous": "AB2C4D4E8F12",
"energy": -706.3874725899999,
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"spacegroup": 14
},
{
"id": "mp-24828",
"created_at": "2022-09-04T14:45:16.324047Z",
"structure_string": "Ba4 Co4 B4 P8 H4 O36\n1.0\n0.377131 8.111821 0.203597\n0.003615 0.010755 8.387138\n10.563181 0.005850 1.970217\nBa Co B P H O\n4 4 4 8 4 36\ndirect\n0.690306 0.885561 0.138521 Ba\n0.690260 0.884554 0.638312 Ba\n0.309868 0.115352 0.361825 Ba\n0.309525 0.114221 0.861303 Ba\n0.199860 0.802112 0.636871 Co\n0.800131 0.197862 0.363184 Co\n0.200814 0.804285 0.136326 Co\n0.798686 0.196005 0.864252 Co\n0.744311 0.548167 0.443433 B\n0.744370 0.547077 0.943363 B\n0.255976 0.452790 0.056671 B\n0.255697 0.451866 0.556482 B\n0.940730 0.817545 0.387333 P\n0.940078 0.816766 0.888235 P\n0.059761 0.183358 0.111793 P\n0.059109 0.182541 0.612645 P\n0.568206 0.301118 0.099917 P\n0.568910 0.302519 0.599486 P\n0.431155 0.697589 0.400461 P\n0.431859 0.698691 0.900109 P\n0.946795 0.452970 0.366381 H\n0.946747 0.452668 0.865541 H\n0.053693 0.547908 0.133796 H\n0.053230 0.546933 0.633697 H\n0.620216 0.194311 0.223865 O\n0.621494 0.196215 0.723661 O\n0.378760 0.804067 0.276360 O\n0.379918 0.805583 0.776156 O\n0.136872 0.340251 0.020393 O\n0.136682 0.339249 0.520491 O\n0.863366 0.660751 0.479410 O\n0.863350 0.659577 0.979711 O\n0.796513 0.945424 0.377609 O\n0.795669 0.944180 0.878283 O\n0.203938 0.055462 0.122000 O\n0.203355 0.054638 0.622515 O\n0.172903 0.557688 0.136141 O\n0.172418 0.557404 0.635495 O\n0.827610 0.442590 0.364461 O\n0.827547 0.442345 0.863898 O\n0.428779 0.795707 0.008695 O\n0.427715 0.794052 0.509457 O\n0.572330 0.205930 0.490571 O\n0.570899 0.203794 0.991490 O\n0.674288 0.457117 0.065351 O\n0.674193 0.458929 0.565432 O\n0.325840 0.541162 0.434499 O\n0.325810 0.542607 0.934551 O\n0.982508 0.779010 0.254661 O\n0.983476 0.778666 0.755499 O\n0.016462 0.221320 0.244529 O\n0.016970 0.221364 0.745145 O\n0.387224 0.359579 0.133486 O\n0.387354 0.359300 0.633402 O\n0.612702 0.640680 0.366558 O\n0.612912 0.640288 0.866569 O\n0.913500 0.138127 0.042979 O\n0.912791 0.137346 0.544266 O\n0.087237 0.862630 0.455573 O\n0.086320 0.862195 0.956900 O\n",
"nsites": 60,
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"elements": [
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"density": 3.8270144908198964,
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"volume": 718.5742062085872,
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"formula_full": "Ba4 Co4 B4 P8 H4 O36",
"formula_reduced": "BaCoBP2HO9",
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"energy": -454.98828078,
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},
{
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"structure_string": "Zn2 H24 C12 S4 N20 O4\n1.0\n2.378412 9.735393 0.000000\n-2.378412 9.735393 0.000000\n0.000000 7.317061 17.249116\nZn H C S N O\n2 24 12 4 20 4\ndirect\n0.666647 0.333353 0.750000 Zn\n0.333353 0.666647 0.250000 Zn\n0.395109 0.843301 0.041242 H\n0.156699 0.604891 0.458758 H\n0.604891 0.156699 0.958758 H\n0.843301 0.395109 0.541242 H\n0.501779 0.584855 0.035251 H\n0.415145 0.498221 0.464749 H\n0.498221 0.415145 0.964749 H\n0.584855 0.501779 0.535251 H\n0.119138 0.241682 0.951570 H\n0.758318 0.880862 0.548430 H\n0.880862 0.758318 0.048430 H\n0.241682 0.119138 0.451570 H\n0.012127 0.295227 0.874890 H\n0.704773 0.987873 0.625110 H\n0.987873 0.704773 0.125110 H\n0.295227 0.012127 0.374890 H\n0.879075 0.475617 0.737234 H\n0.524383 0.120925 0.762766 H\n0.120925 0.524383 0.262766 H\n0.475617 0.879075 0.237234 H\n0.766770 0.701659 0.761000 H\n0.298341 0.233230 0.739000 H\n0.233230 0.298341 0.239000 H\n0.701659 0.766770 0.261000 H\n0.099301 0.981135 0.863560 C\n0.018865 0.900699 0.636440 C\n0.900699 0.018865 0.136440 C\n0.981135 0.099301 0.363560 C\n0.267758 0.919468 0.949155 C\n0.080532 0.732242 0.550845 C\n0.732242 0.080532 0.050845 C\n0.919468 0.267758 0.449155 C\n0.138136 0.599041 0.852688 C\n0.400959 0.861864 0.647312 C\n0.861864 0.400959 0.147312 C\n0.599041 0.138136 0.352688 C\n0.854384 0.753533 0.902046 S\n0.246467 0.145616 0.597954 S\n0.145616 0.246467 0.097954 S\n0.753533 0.854384 0.402046 S\n0.348415 0.482048 0.816670 N\n0.517952 0.651585 0.683330 N\n0.651585 0.517952 0.183330 N\n0.482048 0.348415 0.316670 N\n0.945775 0.119916 0.816323 N\n0.880084 0.054225 0.683677 N\n0.054225 0.880084 0.183677 N\n0.119916 0.945775 0.316323 N\n0.270121 0.818338 0.916064 N\n0.181662 0.729879 0.583936 N\n0.729879 0.181662 0.083936 N\n0.818338 0.270121 0.416064 N\n0.425077 0.754129 0.009282 N\n0.245871 0.574923 0.490718 N\n0.574923 0.245871 0.990718 N\n0.754129 0.425077 0.509282 N\n0.118444 0.172154 0.924020 N\n0.827846 0.881556 0.575980 N\n0.881556 0.827846 0.075980 N\n0.172154 0.118444 0.424020 N\n0.917952 0.493993 0.769948 O\n0.506007 0.082048 0.730052 O\n0.082048 0.506007 0.230052 O\n0.493993 0.917952 0.269948 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.6038497872724484,
"density_atomic": 0.08262405812850844,
"volume": 798.7988183459545,
"volume_molar": 7.288604428789406,
"formula_full": "Zn2 H24 C12 S4 N20 O4",
"formula_reduced": "ZnH12C6S2(N5O)2",
"formula_anonymous": "AB2C2D6E10F12",
"energy": -426.31315971,
"energy_per_atom": -6.459290298636363,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -414.33315971,
"band_gap": 3.6257,
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"is_magnetic": false,
"total_magnetization": 0.0064191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.276000Z",
"spacegroup": 15
},
{
"id": "mp-1195156",
"created_at": "2022-09-04T14:45:13.894482Z",
"structure_string": "Rb4 Nb6 H22 C10 Cl12 O16\n1.0\n9.714865 0.000000 0.000000\n1.606597 10.255461 0.000000\n3.769988 4.062799 11.146400\nRb Nb H C Cl O\n4 6 22 10 12 16\ndirect\n0.695375 0.866725 0.799958 Rb\n0.304625 0.133275 0.200042 Rb\n0.262719 0.997096 0.907013 Rb\n0.737281 0.002904 0.092987 Rb\n0.027612 0.627975 0.585410 Nb\n0.972388 0.372025 0.414590 Nb\n0.154912 0.356687 0.569623 Nb\n0.845088 0.643313 0.430377 Nb\n0.837509 0.400202 0.651126 Nb\n0.162491 0.599798 0.348874 Nb\n0.999406 0.870045 0.864988 H\n0.000594 0.129955 0.135012 H\n0.422474 0.602599 0.796848 H\n0.577526 0.397401 0.203152 H\n0.414491 0.493926 0.947730 H\n0.585509 0.506074 0.052270 H\n0.258528 0.598619 0.911904 H\n0.741472 0.401381 0.088096 H\n0.259796 0.807708 0.623813 H\n0.740204 0.192292 0.376187 H\n0.438944 0.128298 0.521448 H\n0.561056 0.871702 0.478552 H\n0.501326 0.278525 0.759934 H\n0.498674 0.721475 0.240066 H\n0.928619 0.647868 0.936994 H\n0.071381 0.352132 0.063006 H\n0.005003 0.670019 0.042530 H\n0.994997 0.329981 0.957470 H\n0.813978 0.678811 0.068610 H\n0.186022 0.321189 0.931390 H\n0.394553 0.698827 0.991083 H\n0.605447 0.301173 0.008917 H\n0.377195 0.594495 0.891161 C\n0.622805 0.405505 0.108839 C\n0.154210 0.817022 0.688211 C\n0.845790 0.182978 0.311789 C\n0.416341 0.121018 0.616546 C\n0.583659 0.878982 0.383454 C\n0.544624 0.245238 0.839740 C\n0.455376 0.754762 0.160260 C\n0.916270 0.705004 0.998736 C\n0.083730 0.294996 0.001264 C\n0.840106 0.533669 0.780480 Cl\n0.159894 0.466331 0.219520 Cl\n0.217041 0.485971 0.680556 Cl\n0.782959 0.514029 0.319444 Cl\n0.989910 0.212081 0.759748 Cl\n0.010090 0.787919 0.240252 Cl\n0.222884 0.769496 0.423295 Cl\n0.777116 0.230504 0.576705 Cl\n0.851451 0.821421 0.518384 Cl\n0.148549 0.178579 0.481616 Cl\n0.372923 0.449998 0.405061 Cl\n0.627077 0.550002 0.594939 Cl\n0.045180 0.765100 0.683287 O\n0.954820 0.234900 0.316713 O\n0.149336 0.877136 0.760070 O\n0.850664 0.122864 0.239930 O\n0.313881 0.203427 0.652818 O\n0.686119 0.796573 0.347182 O\n0.488602 0.035680 0.681572 O\n0.511398 0.964320 0.318428 O\n0.669799 0.288472 0.823389 O\n0.330201 0.711528 0.176611 O\n0.470976 0.170149 0.938597 O\n0.529024 0.829851 0.061403 O\n0.912616 0.852186 0.937108 O\n0.087384 0.147814 0.062892 O\n0.427630 0.708250 0.906114 O\n0.572370 0.291750 0.093886 O\n",
"nsites": 70,
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"elements": [
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"O"
],
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"density": 2.576393647047338,
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"volume": 1110.5205037657197,
"volume_molar": 9.553872557918965,
"formula_full": "Rb4 Nb6 H22 C10 Cl12 O16",
"formula_reduced": "Rb2Nb3H11C5(Cl3O4)2",
"formula_anonymous": "A2B3C5D6E8F11",
"energy": -421.05673196,
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"updated_at": "2021-11-28T01:36:54.457000Z",
"spacegroup": 2
},
{
"id": "mp-1221479",
"created_at": "2022-09-04T14:44:29.402205Z",
"structure_string": "Na6 Mn4 Cu2 H20 S8 O34\n1.0\n-7.657902 0.000000 1.452647\n0.021722 0.000000 -7.879864\n0.000000 -14.567968 0.000000\nNa Mn Cu H S O\n6 4 2 20 8 34\ndirect\n0.150327 0.783937 0.751808 Na\n0.849673 0.216063 0.251808 Na\n0.467081 0.192588 0.401582 Na\n0.532919 0.807412 0.901582 Na\n0.513641 0.802643 0.592228 Na\n0.486359 0.197357 0.092228 Na\n0.763942 0.343401 0.613923 Mn\n0.236058 0.656599 0.113923 Mn\n0.235305 0.656882 0.385287 Mn\n0.764695 0.343118 0.885287 Mn\n0.305494 0.279042 0.749742 Cu\n0.694506 0.720958 0.249742 Cu\n0.692191 0.561909 0.474440 H\n0.307809 0.438091 0.974440 H\n0.308173 0.438102 0.525550 H\n0.691827 0.561898 0.025550 H\n0.864292 0.129711 0.481481 H\n0.135708 0.870289 0.981481 H\n0.135656 0.871285 0.518086 H\n0.864344 0.128715 0.018086 H\n0.045671 0.198161 0.535257 H\n0.954329 0.801839 0.035257 H\n0.954097 0.802456 0.464314 H\n0.045903 0.197544 0.964314 H\n0.807824 0.444664 0.429512 H\n0.192176 0.555336 0.929512 H\n0.191371 0.554595 0.570301 H\n0.808629 0.445405 0.070301 H\n0.883262 0.011401 0.747508 H\n0.116738 0.988599 0.247508 H\n0.811292 0.825712 0.707222 H\n0.188708 0.174288 0.207222 H\n0.051760 0.384743 0.749692 S\n0.948240 0.615257 0.249692 S\n0.512493 0.526306 0.749353 S\n0.487507 0.473694 0.249353 S\n0.349356 0.132457 0.620514 S\n0.650644 0.867543 0.120514 S\n0.650498 0.867080 0.380062 S\n0.349502 0.132920 0.880062 S\n0.035389 0.496799 0.665386 O\n0.964611 0.503201 0.165386 O\n0.964410 0.504566 0.334443 O\n0.035590 0.495434 0.834443 O\n0.917515 0.188316 0.537885 O\n0.082485 0.811684 0.037885 O\n0.081853 0.808738 0.462894 O\n0.918147 0.191262 0.962894 O\n0.634724 0.542182 0.665420 O\n0.365276 0.457818 0.165420 O\n0.372871 0.466102 0.334960 O\n0.627129 0.533898 0.834960 O\n0.545282 0.131413 0.606834 O\n0.454718 0.868587 0.106834 O\n0.454728 0.867607 0.394478 O\n0.545273 0.132393 0.894478 O\n0.441601 0.692544 0.749514 O\n0.558399 0.307456 0.249514 O\n0.874331 0.253052 0.749512 O\n0.125669 0.746948 0.249512 O\n0.890656 0.888507 0.752724 O\n0.109344 0.111493 0.252724 O\n0.288424 0.215581 0.534512 O\n0.711576 0.784419 0.034512 O\n0.712281 0.784888 0.466326 O\n0.287719 0.215112 0.966326 O\n0.714248 0.440921 0.476021 O\n0.285752 0.559079 0.976021 O\n0.285770 0.559025 0.524152 O\n0.714230 0.440975 0.024152 O\n0.263748 0.942342 0.618218 O\n0.736252 0.057658 0.118218 O\n0.735426 0.057148 0.381758 O\n0.264574 0.942852 0.881758 O\n",
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"elements": [
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],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.4672097042995764,
"density_atomic": 0.08422312925120021,
"volume": 878.6185060791419,
"volume_molar": 7.1502220512831185,
"formula_full": "Na6 Mn4 Cu2 H20 S8 O34",
"formula_reduced": "Na3Mn2CuH10S4O17",
"formula_anonymous": "AB2C3D4E10F17",
"energy": -442.30303407,
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"updated_at": "2021-11-28T01:36:40.058000Z",
"spacegroup": 4
}
]
}