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"results": [
{
"id": "mp-1147630",
"created_at": "2022-09-04T14:42:14.309008Z",
"structure_string": "Li20 Zn14 P16 S64\n1.0\n9.208363 0.000000 0.000000\n0.000000 11.617833 0.000000\n0.000000 0.009788 23.230959\nLi Zn P S\n20 14 16 64\ndirect\n0.251401 0.122300 0.059957 Li\n0.751401 0.877700 0.940043 Li\n0.000016 0.376767 0.062133 Li\n0.998549 0.373555 0.813124 Li\n0.999536 0.374846 0.562558 Li\n0.999028 0.375320 0.312632 Li\n0.998185 0.873227 0.063411 Li\n0.003750 0.875654 0.810596 Li\n0.498185 0.126773 0.936589 Li\n0.999650 0.875107 0.562433 Li\n0.498274 0.123996 0.686739 Li\n0.998274 0.876004 0.313261 Li\n0.499650 0.124893 0.437567 Li\n0.503750 0.124346 0.189404 Li\n0.500016 0.623233 0.937867 Li\n0.499028 0.624680 0.687368 Li\n0.499536 0.625154 0.437442 Li\n0.498549 0.626445 0.186876 Li\n0.000580 0.126621 0.936270 Li\n0.500580 0.873379 0.063730 Li\n0.000103 0.626143 0.187477 Zn\n0.006689 0.623329 0.938853 Zn\n0.000588 0.625398 0.687077 Zn\n0.000337 0.625069 0.437479 Zn\n0.994521 0.125770 0.187924 Zn\n0.506689 0.376671 0.061147 Zn\n0.000061 0.124588 0.687871 Zn\n0.500103 0.373857 0.812523 Zn\n0.000420 0.124904 0.437615 Zn\n0.500337 0.374931 0.562521 Zn\n0.500588 0.374602 0.312923 Zn\n0.494521 0.874230 0.812076 Zn\n0.500420 0.875096 0.562385 Zn\n0.500061 0.875412 0.312129 Zn\n0.247609 0.374365 0.187496 P\n0.253259 0.375489 0.939709 P\n0.249900 0.374938 0.687615 P\n0.249978 0.375043 0.437523 P\n0.252620 0.871370 0.187853 P\n0.246685 0.878649 0.935516 P\n0.746685 0.121351 0.064484 P\n0.249888 0.874789 0.687149 P\n0.752620 0.128630 0.812147 P\n0.250167 0.874958 0.437479 P\n0.750167 0.125042 0.562521 P\n0.749888 0.125211 0.312851 P\n0.753259 0.624511 0.060291 P\n0.747609 0.625635 0.812504 P\n0.749978 0.624957 0.562477 P\n0.749900 0.625062 0.312385 P\n0.362568 0.769304 0.133189 S\n0.370999 0.771049 0.883834 S\n0.365049 0.770659 0.631579 S\n0.364982 0.770974 0.381765 S\n0.370937 0.271142 0.132073 S\n0.365259 0.271625 0.882863 S\n0.869059 0.518127 0.006241 S\n0.364216 0.270923 0.631645 S\n0.866338 0.522882 0.757863 S\n0.364362 0.270521 0.381792 S\n0.864848 0.520759 0.506834 S\n0.864581 0.520851 0.256655 S\n0.870328 0.021061 0.009598 S\n0.862950 0.020790 0.756441 S\n0.864671 0.020740 0.506762 S\n0.863635 0.020479 0.257187 S\n0.132621 0.267310 0.990625 S\n0.135084 0.263771 0.739753 S\n0.135251 0.263743 0.489695 S\n0.135095 0.262392 0.239635 S\n0.134824 0.766342 0.989468 S\n0.136387 0.762724 0.739312 S\n0.630830 0.014264 0.863855 S\n0.135321 0.763607 0.489664 S\n0.635399 0.013454 0.614571 S\n0.127943 0.767189 0.240168 S\n0.635081 0.013698 0.364810 S\n0.627756 0.018187 0.116138 S\n0.634679 0.514350 0.864691 S\n0.635412 0.513562 0.614716 S\n0.634945 0.513724 0.364622 S\n0.636786 0.515667 0.113433 S\n0.366338 0.477118 0.242137 S\n0.369059 0.481873 0.993759 S\n0.364581 0.479149 0.743345 S\n0.364848 0.479241 0.493166 S\n0.362950 0.979210 0.243559 S\n0.370328 0.978939 0.990402 S\n0.870999 0.228951 0.116166 S\n0.363635 0.979521 0.742813 S\n0.862568 0.230696 0.866811 S\n0.364671 0.979260 0.493238 S\n0.864982 0.229026 0.618235 S\n0.865050 0.229341 0.368421 S\n0.865259 0.728375 0.117137 S\n0.870937 0.728858 0.867927 S\n0.864362 0.729479 0.618208 S\n0.864216 0.729077 0.368355 S\n0.134679 0.485650 0.135309 S\n0.136786 0.484333 0.886567 S\n0.134945 0.486276 0.635378 S\n0.135412 0.486438 0.385284 S\n0.130830 0.985736 0.136145 S\n0.127756 0.981813 0.883862 S\n0.634824 0.233658 0.010532 S\n0.135081 0.986302 0.635190 S\n0.627943 0.232811 0.759832 S\n0.135399 0.986546 0.385429 S\n0.635321 0.236393 0.510336 S\n0.636387 0.237276 0.260688 S\n0.632621 0.732690 0.009375 S\n0.635095 0.737608 0.760365 S\n0.635251 0.736257 0.510305 S\n0.635084 0.736229 0.260247 S\n",
"nsites": 114,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.406869878991184,
"density_atomic": 0.045870149165315954,
"volume": 2485.2764177666863,
"volume_molar": 13.128670539736449,
"formula_full": "Li20 Zn14 P16 S64",
"formula_reduced": "Li10Zn7(PS4)8",
"formula_anonymous": "A7B8C10D32",
"energy": -518.81742264,
"energy_per_atom": -4.551030023157895,
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"energy_uncorrected": -486.62542264,
"band_gap": 2.6682,
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"is_magnetic": false,
"total_magnetization": 0.0519733,
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"updated_at": "2021-11-28T01:35:39.676000Z",
"spacegroup": 4
},
{
"id": "mp-1195210",
"created_at": "2022-09-04T14:45:16.193052Z",
"structure_string": "H36 Ir2 C12 S6 Cl6 O6\n1.0\n9.526078 0.000000 0.000000\n-4.350907 9.670531 0.000000\n-0.217979 -0.160041 10.882315\nH Ir C S Cl O\n36 2 12 6 6 6\ndirect\n0.809184 0.169618 0.919973 H\n0.613628 0.109952 0.859097 H\n0.681613 0.989678 0.928930 H\n0.381409 0.059281 0.151987 H\n0.398747 0.930155 0.053714 H\n0.380890 0.080787 0.986771 H\n0.651834 0.362747 0.259422 H\n0.817692 0.400268 0.358129 H\n0.638109 0.386531 0.424478 H\n0.701134 0.063505 0.539738 H\n0.614652 0.180417 0.582809 H\n0.813717 0.247854 0.538741 H\n0.087559 0.939229 0.203389 H\n0.201153 0.007664 0.342579 H\n0.104397 0.101405 0.263427 H\n0.129096 0.969596 0.523474 H\n0.961894 0.817964 0.561617 H\n0.961850 0.987517 0.580677 H\n0.625768 0.514738 0.007996 H\n0.473679 0.558679 0.061106 H\n0.590589 0.654075 0.936127 H\n0.565698 0.313703 0.896500 H\n0.605256 0.419394 0.758842 H\n0.438475 0.258677 0.761621 H\n0.257869 0.280778 0.419299 H\n0.154908 0.263040 0.561098 H\n0.324115 0.226690 0.557049 H\n0.331458 0.632102 0.446457 H\n0.318629 0.484479 0.355660 H\n0.504280 0.614860 0.403256 H\n0.035708 0.577481 0.083550 H\n0.973006 0.712572 0.044079 H\n0.170415 0.757445 0.093129 H\n0.937454 0.495919 0.758464 H\n0.861640 0.615661 0.812348 H\n0.868963 0.482161 0.913750 H\n0.731902 0.066505 0.233705 Ir\n0.302556 0.530148 0.733752 Ir\n0.689060 0.095402 0.929809 C\n0.424480 0.040030 0.064154 C\n0.692032 0.350409 0.351774 C\n0.698913 0.164661 0.524613 C\n0.100098 0.999455 0.288106 C\n0.003350 0.923200 0.525873 C\n0.539700 0.553789 0.981149 C\n0.517238 0.347034 0.817004 C\n0.267066 0.289766 0.519582 C\n0.383498 0.559516 0.427694 C\n0.069332 0.680732 0.044371 C\n0.924292 0.552334 0.838589 C\n0.629376 0.135194 0.074845 S\n0.628806 0.168192 0.370724 S\n0.922936 0.912111 0.371091 S\n0.400672 0.426672 0.879362 S\n0.391150 0.464946 0.564484 S\n0.115266 0.674020 0.885791 S\n0.965959 0.270201 0.220937 Cl\n0.516856 0.852381 0.258185 Cl\n0.827746 0.939047 0.103414 Cl\n0.177825 0.644837 0.614757 Cl\n0.532421 0.737670 0.733741 Cl\n0.063668 0.329454 0.736519 Cl\n0.657710 0.283273 0.071279 O\n0.458845 0.109704 0.373745 O\n0.845624 0.016307 0.385588 O\n0.286787 0.322756 0.957182 O\n0.549615 0.472296 0.571137 O\n0.222392 0.595873 0.895869 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"H",
"Ir",
"C",
"S",
"Cl",
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],
"chemical_system": "C-Cl-H-Ir-O-S",
"density": 1.765636342655761,
"density_atomic": 0.06783021055495471,
"volume": 1002.503153737194,
"volume_molar": 8.878257506101916,
"formula_full": "H36 Ir2 C12 S6 Cl6 O6",
"formula_reduced": "H18IrC6S3(ClO)3",
"formula_anonymous": "AB3C3D3E6F18",
"energy": -345.47396302,
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"updated_at": "2021-11-28T01:36:53.025000Z",
"spacegroup": 1
},
{
"id": "mp-762644",
"created_at": "2022-09-04T14:48:04.137746Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n-2.706584 4.687930 0.000001\n-0.000001 0.000007 24.234837\n5.413166 -0.000002 0.000000\nLi Fe Si O\n6 6 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.166666 0.000000 Li\n0.000000 0.666667 0.000000 Li\n0.000000 0.333334 0.000000 Li\n0.000000 0.833334 0.000000 Li\n0.499999 0.916667 0.999999 Fe\n0.499999 0.583333 0.499999 Fe\n0.000001 0.250000 0.499999 Fe\n0.500001 0.416667 0.000002 Fe\n0.500000 0.083333 0.500001 Fe\n0.999999 0.750000 0.500000 Fe\n0.500000 0.166666 0.000000 Si\n0.500000 0.666668 0.000000 Si\n0.500000 0.333334 0.500000 Si\n0.500000 0.833332 0.500000 Si\n0.000000 0.000001 0.500000 Si\n0.000000 0.499999 0.500000 Si\n0.788212 0.203887 0.185069 O\n0.788220 0.703898 0.185091 O\n0.814909 0.462769 0.211779 O\n0.814931 0.962780 0.211788 O\n0.396871 0.129436 0.185093 O\n0.396860 0.629447 0.185070 O\n0.396871 0.370564 0.211779 O\n0.396860 0.870553 0.211789 O\n0.814908 0.037231 0.603128 O\n0.814931 0.537220 0.603140 O\n0.788211 0.296113 0.603141 O\n0.788219 0.796103 0.603127 O\n0.211789 0.296113 0.396859 O\n0.211781 0.796103 0.396873 O\n0.185092 0.037231 0.396872 O\n0.185069 0.537220 0.396860 O\n0.603129 0.370564 0.788222 O\n0.603141 0.870553 0.788211 O\n0.603128 0.129436 0.814907 O\n0.603141 0.629447 0.814931 O\n0.185092 0.462769 0.788221 O\n0.185069 0.962780 0.788212 O\n0.211788 0.203887 0.814931 O\n0.211780 0.703898 0.814909 O\n",
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"elements": [
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],
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"density_atomic": 0.06829309835079478,
"volume": 614.9962589815815,
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"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:27.790000Z",
"spacegroup": 181
},
{
"id": "mp-1204598",
"created_at": "2022-09-04T14:44:52.576606Z",
"structure_string": "Bi24 Mo8 O60\n1.0\n5.745678 0.000000 0.000000\n0.000000 8.782741 0.000000\n0.000000 4.099329 29.149370\nBi Mo O\n24 8 60\ndirect\n0.272330 0.427566 0.608768 Bi\n0.772330 0.572434 0.891232 Bi\n0.727670 0.572434 0.391232 Bi\n0.227670 0.427566 0.108768 Bi\n0.245467 0.765042 0.667066 Bi\n0.745467 0.234958 0.832934 Bi\n0.754533 0.234958 0.332934 Bi\n0.254533 0.765042 0.167066 Bi\n0.241982 0.187332 0.740718 Bi\n0.741982 0.812668 0.759282 Bi\n0.758018 0.812668 0.259282 Bi\n0.258018 0.187332 0.240718 Bi\n0.183464 0.538983 0.796501 Bi\n0.683464 0.461017 0.703499 Bi\n0.816536 0.461017 0.203499 Bi\n0.316536 0.538983 0.296501 Bi\n0.271512 0.290952 0.922599 Bi\n0.771512 0.709048 0.577401 Bi\n0.728488 0.709048 0.077401 Bi\n0.228488 0.290952 0.422599 Bi\n0.248122 0.634591 0.985658 Bi\n0.748122 0.365409 0.514342 Bi\n0.751878 0.365409 0.014342 Bi\n0.251878 0.634591 0.485658 Bi\n0.260597 0.036459 0.549188 Mo\n0.760597 0.963541 0.950812 Mo\n0.739403 0.963541 0.450812 Mo\n0.239403 0.036459 0.049188 Mo\n0.222669 0.913044 0.853473 Mo\n0.722669 0.086956 0.646527 Mo\n0.777331 0.086956 0.146527 Mo\n0.277331 0.913044 0.353473 Mo\n0.511500 0.656572 0.727410 O\n0.011500 0.343428 0.772590 O\n0.488500 0.343428 0.272590 O\n0.988500 0.656572 0.227410 O\n0.031160 0.694082 0.729053 O\n0.531160 0.305918 0.770947 O\n0.968840 0.305918 0.270947 O\n0.468840 0.694082 0.229053 O\n0.522046 0.594142 0.634690 O\n0.022046 0.405858 0.865310 O\n0.477954 0.405858 0.365310 O\n0.977954 0.594142 0.134690 O\n0.034762 0.608949 0.631071 O\n0.534762 0.391051 0.868929 O\n0.965238 0.391051 0.368929 O\n0.465238 0.608949 0.131071 O\n0.484113 0.529601 0.544633 O\n0.984113 0.470399 0.955367 O\n0.515887 0.470399 0.455367 O\n0.015887 0.529601 0.044633 O\n0.976467 0.541459 0.541973 O\n0.476467 0.458541 0.958027 O\n0.023533 0.458541 0.458027 O\n0.523533 0.541459 0.041973 O\n0.065589 0.167855 0.570509 O\n0.565589 0.832145 0.929491 O\n0.934411 0.832145 0.429491 O\n0.434411 0.167855 0.070509 O\n0.405439 0.150213 0.501688 O\n0.905439 0.849787 0.998312 O\n0.594561 0.849787 0.498312 O\n0.094561 0.150213 0.001688 O\n0.102337 0.870185 0.535380 O\n0.602337 0.129815 0.964620 O\n0.897663 0.129815 0.464620 O\n0.397663 0.870185 0.035380 O\n0.464592 0.967576 0.594734 O\n0.964592 0.032424 0.905266 O\n0.535408 0.032424 0.405266 O\n0.035408 0.967576 0.094734 O\n0.386863 0.084300 0.863927 O\n0.886863 0.915700 0.636073 O\n0.613137 0.915700 0.136073 O\n0.113137 0.084300 0.363927 O\n0.992426 0.974522 0.812900 O\n0.492426 0.025478 0.687100 O\n0.007574 0.025478 0.187100 O\n0.507574 0.974522 0.312900 O\n0.419676 0.827558 0.816204 O\n0.919676 0.172442 0.683796 O\n0.580324 0.172442 0.183796 O\n0.080324 0.827558 0.316204 O\n0.134671 0.744234 0.893015 O\n0.634671 0.255766 0.606985 O\n0.865329 0.255766 0.106985 O\n0.365329 0.744234 0.393015 O\n0.336776 0.367477 0.688638 O\n0.836776 0.632523 0.811362 O\n0.663224 0.632523 0.311362 O\n0.163224 0.367477 0.188638 O\n",
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"formula_full": "Bi24 Mo8 O60",
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"spacegroup": 14
},
{
"id": "mp-695298",
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}