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{
"id": "mp-1183612",
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{
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{
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"structure_string": "Cs4 Se12 O36\n1.0\n0.000000 -9.705962 0.000000\n-9.849817 0.000000 1.619316\n1.435277 0.000000 -11.208214\nCs Se O\n4 12 36\ndirect\n0.766546 0.221911 0.514202 Cs\n0.266546 0.778089 0.985798 Cs\n0.233454 0.778089 0.485798 Cs\n0.733454 0.221911 0.014202 Cs\n0.735764 0.781463 0.966323 Se\n0.235764 0.218537 0.533677 Se\n0.264236 0.218537 0.033677 Se\n0.764236 0.781463 0.466323 Se\n0.952368 0.470655 0.286447 Se\n0.452368 0.529345 0.213553 Se\n0.047632 0.529345 0.713553 Se\n0.547632 0.470655 0.786447 Se\n0.460774 0.087181 0.300437 Se\n0.960774 0.912819 0.199563 Se\n0.539226 0.912819 0.699563 Se\n0.039226 0.087181 0.800437 Se\n0.682976 0.608274 0.919865 O\n0.182976 0.391726 0.580135 O\n0.317024 0.391726 0.080135 O\n0.817024 0.608274 0.419865 O\n0.881776 0.765093 0.059251 O\n0.381776 0.234907 0.440749 O\n0.118224 0.234907 0.940749 O\n0.618224 0.765093 0.559251 O\n0.621304 0.887213 0.052449 O\n0.121304 0.112787 0.447551 O\n0.378696 0.112787 0.947551 O\n0.878696 0.887213 0.552449 O\n0.101056 0.502687 0.357130 O\n0.601056 0.497313 0.142870 O\n0.898944 0.497313 0.642870 O\n0.398944 0.502687 0.857130 O\n0.873203 0.328350 0.293357 O\n0.373203 0.671650 0.206643 O\n0.126797 0.671650 0.706643 O\n0.626797 0.328350 0.793357 O\n0.931849 0.516029 0.160120 O\n0.431849 0.483971 0.339880 O\n0.068151 0.483971 0.839880 O\n0.568151 0.516029 0.660120 O\n0.330415 0.040952 0.204292 O\n0.830415 0.959048 0.295708 O\n0.669585 0.959048 0.795708 O\n0.169585 0.040952 0.704292 O\n0.577123 0.188541 0.265194 O\n0.077123 0.811459 0.234806 O\n0.422877 0.811459 0.734806 O\n0.922877 0.188541 0.765194 O\n0.516095 0.971639 0.366749 O\n0.016095 0.028361 0.133251 O\n0.483905 0.028361 0.633251 O\n0.983905 0.971639 0.866749 O\n",
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"volume": 1048.968832227674,
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"formula_full": "Cs4 Se12 O36",
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{
"id": "mp-771642",
"created_at": "2022-09-04T14:41:57.104314Z",
"structure_string": "Sr8 Ca4 I24\n1.0\n7.921104 0.000000 0.000000\n0.000000 8.426100 0.000000\n0.000000 0.368107 24.206951\nSr Ca I\n8 4 24\ndirect\n0.555498 0.230558 0.739642 Sr\n0.983176 0.337995 0.908110 Sr\n0.944502 0.230558 0.239642 Sr\n0.516824 0.337995 0.408110 Sr\n0.483176 0.662005 0.591890 Sr\n0.055498 0.769442 0.760358 Sr\n0.016824 0.662005 0.091890 Sr\n0.444502 0.769442 0.260358 Sr\n0.031316 0.140413 0.586229 Ca\n0.468684 0.140413 0.086229 Ca\n0.531316 0.859587 0.913771 Ca\n0.968684 0.859587 0.413771 Ca\n0.799404 0.019178 0.826771 I\n0.294734 0.105345 0.844109 I\n0.704978 0.132736 0.983143 I\n0.700596 0.019178 0.326771 I\n0.205266 0.105345 0.344109 I\n0.795022 0.132736 0.483143 I\n0.290181 0.362878 0.524345 I\n0.765317 0.387887 0.635319 I\n0.256378 0.479477 0.692136 I\n0.756378 0.520523 0.807864 I\n0.209819 0.362878 0.024345 I\n0.265317 0.612113 0.864681 I\n0.734683 0.387887 0.135319 I\n0.790181 0.637122 0.975655 I\n0.243622 0.479477 0.192136 I\n0.743622 0.520523 0.307864 I\n0.234683 0.612113 0.364681 I\n0.709819 0.637122 0.475655 I\n0.204978 0.867264 0.516857 I\n0.794734 0.894655 0.655891 I\n0.299404 0.980822 0.673229 I\n0.295022 0.867264 0.016857 I\n0.705266 0.894655 0.155891 I\n0.200596 0.980822 0.173229 I\n",
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"volume": 1615.6690864726745,
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"formula_full": "Sr8 Ca4 I24",
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{
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"created_at": "2022-09-04T14:41:57.107646Z",
"structure_string": "Zr1 Co4 Si1\n1.0\n0.000000 3.352712 3.352712\n3.352712 0.000000 3.352712\n3.352712 3.352712 0.000000\nZr Co Si\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.623457 0.623457 0.129628 Co\n0.623457 0.129628 0.623457 Co\n0.129628 0.623457 0.623457 Co\n0.623457 0.623457 0.623457 Co\n0.250000 0.250000 0.250000 Si\n",
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{
"id": "mp-780764",
"created_at": "2022-09-04T14:41:57.111248Z",
"structure_string": "Li4 Cu4 P16 O44\n1.0\n-9.579241 0.000000 0.000000\n-0.145726 -9.622272 0.000000\n3.605645 3.599564 9.646991\nLi Cu P O\n4 4 16 44\ndirect\n0.613232 0.551784 0.061444 Li\n0.773069 0.634238 0.690288 Li\n0.224116 0.361399 0.305597 Li\n0.274286 0.192151 0.780276 Li\n0.777579 0.793015 0.031272 Cu\n0.729817 0.250568 0.495140 Cu\n0.270168 0.746081 0.501183 Cu\n0.212682 0.229007 0.998044 Cu\n0.914645 0.238442 0.070323 P\n0.939750 0.576002 0.222067 P\n0.913874 0.106442 0.293090 P\n0.738198 0.593871 0.387928 P\n0.757097 0.914252 0.563204 P\n0.401921 0.765360 0.102331 P\n0.401424 0.091670 0.233545 P\n0.415607 0.565836 0.266549 P\n0.583542 0.436167 0.731394 P\n0.601304 0.905618 0.765218 P\n0.600602 0.231021 0.893864 P\n0.241715 0.083972 0.436414 P\n0.261894 0.409040 0.610909 P\n0.083344 0.891034 0.705169 P\n0.060289 0.422757 0.774177 P\n0.089425 0.762261 0.932268 P\n0.981400 0.408194 0.150323 O\n0.968061 0.175737 0.191026 O\n0.815104 0.612482 0.114638 O\n0.862130 0.536687 0.324651 O\n0.898535 0.236334 0.407657 O\n0.800468 0.978006 0.206279 O\n0.736477 0.241366 0.031498 O\n0.928105 0.960829 0.648260 O\n0.911399 0.340668 0.693208 O\n0.965212 0.169274 0.952281 O\n0.753812 0.769903 0.430598 O\n0.743932 0.542807 0.502318 O\n0.533236 0.728157 0.060338 O\n0.587480 0.539773 0.253556 O\n0.680435 0.030824 0.519355 O\n0.697510 0.849328 0.655640 O\n0.548226 0.180174 0.303415 O\n0.673662 0.583178 0.792576 O\n0.707500 0.912322 0.902844 O\n0.565802 0.324980 0.593665 O\n0.417088 0.915513 0.223339 O\n0.648962 0.363869 0.856162 O\n0.347357 0.642333 0.148070 O\n0.592626 0.084241 0.772983 O\n0.437620 0.670970 0.407809 O\n0.292753 0.086520 0.097110 O\n0.326943 0.417389 0.206495 O\n0.451372 0.823450 0.696427 O\n0.304066 0.145317 0.344269 O\n0.317945 0.970598 0.486839 O\n0.413035 0.465647 0.739885 O\n0.463947 0.259699 0.929575 O\n0.250302 0.452272 0.490893 O\n0.247833 0.230836 0.573803 O\n0.036701 0.831799 0.048312 O\n0.083337 0.668494 0.302194 O\n0.071400 0.038741 0.352806 O\n0.266457 0.763077 0.968611 O\n0.196023 0.022602 0.788605 O\n0.102200 0.762362 0.592252 O\n0.138159 0.466732 0.673938 O\n0.182320 0.364864 0.867344 O\n0.035915 0.825061 0.810497 O\n0.029712 0.590594 0.857181 O\n",
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{
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{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.158483196570186,
"density_atomic": 0.08248006164389642,
"volume": 1842.8696217063039,
"volume_molar": 7.301329121212707,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1180.34399763,
"energy_per_atom": -7.7654210370394745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1063.86399763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
"id": "mp-1020029",
"created_at": "2022-09-04T14:41:57.150953Z",
"structure_string": "Li8 P1 O3\n1.0\n5.034099 0.000000 0.000000\n0.000000 5.034099 0.000000\n0.000000 0.000000 5.034099\nLi P O\n8 1 3\ndirect\n0.266127 0.266127 0.266127 Li\n0.733873 0.733873 0.266127 Li\n0.733873 0.266127 0.733873 Li\n0.266127 0.733873 0.733873 Li\n0.266127 0.266127 0.733873 Li\n0.733873 0.733873 0.733873 Li\n0.733873 0.266127 0.266127 Li\n0.266127 0.733873 0.266127 Li\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"P",
"O"
],
"chemical_system": "Li-O-P",
"density": 1.7506769062444696,
"density_atomic": 0.09406238575736307,
"volume": 127.57490577534769,
"volume_molar": 6.402283666857338,
"formula_full": "Li8 P1 O3",
"formula_reduced": "Li8PO3",
"formula_anonymous": "AB3C8",
"energy": -52.85838713999999,
"energy_per_atom": -4.4048655949999995,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -50.79738714,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0000035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.180000Z",
"spacegroup": 221
},
{
"id": "mp-14307",
"created_at": "2022-09-04T14:41:57.152258Z",
"structure_string": "Mg2 Sc4 S8\n1.0\n0.000000 5.350787 5.350787\n5.350787 0.000000 5.350787\n5.350787 5.350787 0.000000\nMg Sc S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.625000 0.625000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.125000 0.625000 Sc\n0.125000 0.625000 0.625000 Sc\n0.851241 0.382920 0.382920 S\n0.867080 0.867080 0.867080 S\n0.398759 0.867080 0.867080 S\n0.382920 0.382920 0.851241 S\n0.382920 0.382920 0.382920 S\n0.867080 0.398759 0.867080 S\n0.867080 0.867080 0.398759 S\n0.382920 0.851241 0.382920 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"S"
],
"chemical_system": "Mg-S-Sc",
"density": 2.628248000141829,
"density_atomic": 0.045692513648886345,
"volume": 306.39592532771985,
"volume_molar": 13.179709932956987,
"formula_full": "Mg2 Sc4 S8",
"formula_reduced": "Mg(ScS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.59662275,
"energy_per_atom": -6.471187339285714,
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"updated_at": "2021-11-28T01:35:27.438000Z",
"spacegroup": 227
},
{
"id": "mp-182",
"created_at": "2022-09-04T14:41:57.162227Z",
"structure_string": "Sr1 Ga2\n1.0\n2.178442 -3.773172 0.000000\n2.178442 3.773172 0.000000\n0.000000 0.000000 4.824023\nSr Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sr",
"Ga"
],
"chemical_system": "Ga-Sr",
"density": 4.754548008729985,
"density_atomic": 0.037829385335511896,
"volume": 79.30342968548804,
"volume_molar": 15.919213877225717,
"formula_full": "Sr1 Ga2",
"formula_reduced": "SrGa2",
"formula_anonymous": "AB2",
"energy": -9.24607358,
"energy_per_atom": -3.0820245266666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.24607358,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001121,
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"updated_at": "2021-11-28T01:35:27.854000Z",
"spacegroup": 191
}
]
}