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{
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"results": [
{
"id": "mp-1223217",
"created_at": "2022-09-04T14:43:10.699662Z",
"structure_string": "La8 Ti6 S8 O16\n1.0\n1.947532 9.323719 0.000000\n-1.947532 9.323719 0.000000\n0.000000 6.182889 16.929220\nLa Ti S O\n8 6 8 16\ndirect\n0.690344 0.687433 0.823109 La\n0.312567 0.309656 0.176891 La\n0.449852 0.449747 0.684379 La\n0.550253 0.550148 0.315621 La\n0.202594 0.202559 0.429046 La\n0.797441 0.797406 0.570954 La\n0.357900 0.373172 0.937445 La\n0.626828 0.642100 0.062555 La\n0.016357 0.003780 0.811529 Ti\n0.996220 0.983643 0.188471 Ti\n0.000095 0.999905 0.500000 Ti\n0.149866 0.150307 0.671157 Ti\n0.849693 0.850134 0.328843 Ti\n0.816393 0.183607 0.000000 Ti\n0.132386 0.134704 0.190527 S\n0.865296 0.867614 0.809473 S\n0.283288 0.283414 0.698152 S\n0.716586 0.716712 0.301848 S\n0.422891 0.422945 0.471711 S\n0.577055 0.577109 0.528289 S\n0.214646 0.208401 0.935755 S\n0.791599 0.785354 0.064245 S\n0.041885 0.044579 0.692946 O\n0.955421 0.958115 0.307054 O\n0.215471 0.215332 0.564883 O\n0.784668 0.784529 0.435117 O\n0.067391 0.067335 0.395121 O\n0.932665 0.932609 0.604879 O\n0.115106 0.112964 0.797486 O\n0.887036 0.884894 0.202514 O\n0.488994 0.498023 0.809396 O\n0.501977 0.511006 0.190604 O\n0.601206 0.547563 0.948386 O\n0.452437 0.398794 0.051614 O\n0.665019 0.664769 0.678152 O\n0.335231 0.334981 0.321848 O\n0.032374 0.052830 0.075644 O\n0.947170 0.967626 0.924356 O\n",
"nsites": 38,
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"elements": [
"La",
"Ti",
"S",
"O"
],
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"volume": 614.809717179527,
"volume_molar": 9.743343835449743,
"formula_full": "La8 Ti6 S8 O16",
"formula_reduced": "La4Ti3(SO2)4",
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"energy": -323.15685254,
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"band_gap": 0.6467,
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"updated_at": "2021-11-28T01:36:09.572000Z",
"spacegroup": 5
},
{
"id": "mp-698722",
"created_at": "2022-09-04T14:40:24.283467Z",
"structure_string": "Ca5 Yb3 Ti5 Mn3 O24\n1.0\n5.345029 0.000000 0.000000\n0.003782 5.450359 0.000000\n0.008440 0.036492 15.188233\nCa Yb Ti Mn O\n5 3 5 3 24\ndirect\n0.986112 0.040965 0.379628 Ca\n0.988944 0.046343 0.869691 Ca\n0.508735 0.543784 0.379964 Ca\n0.486847 0.457218 0.123490 Ca\n0.011590 0.957237 0.124061 Ca\n0.512521 0.550635 0.869368 Yb\n0.490890 0.446415 0.626970 Yb\n0.012846 0.948537 0.626722 Yb\n0.997585 0.501400 0.996416 Ti\n0.994631 0.499630 0.250856 Ti\n0.998460 0.496389 0.503500 Ti\n0.496890 0.999010 0.251634 Ti\n0.500817 0.001588 0.997063 Ti\n0.999020 0.499885 0.749058 Mn\n0.496442 0.997495 0.747343 Mn\n0.496483 0.996706 0.504225 Mn\n0.920474 0.521424 0.123880 O\n0.921706 0.517770 0.627866 O\n0.791983 0.791271 0.272621 O\n0.785486 0.787658 0.483790 O\n0.789674 0.786152 0.770215 O\n0.789736 0.790757 0.975187 O\n0.708845 0.290314 0.770139 O\n0.709473 0.291685 0.272716 O\n0.708953 0.283949 0.484090 O\n0.707008 0.294595 0.975155 O\n0.580458 0.021223 0.124032 O\n0.589967 0.021755 0.626114 O\n0.421898 0.980254 0.870058 O\n0.420652 0.981690 0.379326 O\n0.291943 0.711623 0.017063 O\n0.291763 0.712255 0.229916 O\n0.290862 0.714760 0.525508 O\n0.291943 0.710437 0.725563 O\n0.208716 0.211528 0.018187 O\n0.210120 0.211511 0.229469 O\n0.216067 0.209405 0.525846 O\n0.212281 0.211274 0.724510 O\n0.077537 0.480670 0.378022 O\n0.083642 0.482803 0.870737 O\n",
"nsites": 40,
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"elements": [
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"Yb",
"Ti",
"Mn",
"O"
],
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"density": 5.65803574827191,
"density_atomic": 0.0904019015142329,
"volume": 442.46856902343353,
"volume_molar": 6.661520011337231,
"formula_full": "Ca5 Yb3 Ti5 Mn3 O24",
"formula_reduced": "Ca5Yb3Ti5Mn3O24",
"formula_anonymous": "A3B3C5D5E24",
"energy": -329.64955998999994,
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"updated_at": "2021-11-28T01:34:52.726000Z",
"spacegroup": 1
},
{
"id": "mp-19446",
"created_at": "2022-09-04T14:45:29.812563Z",
"structure_string": "Ca4 Mn4 Si8 O24\n1.0\n5.237320 -0.087138 1.152761\n-3.966778 6.833437 6.222309\n-1.499016 -6.616163 6.310337\nCa Mn Si O\n4 4 8 24\ndirect\n0.250000 0.500000 0.200933 Ca\n0.750000 0.000000 0.700933 Ca\n0.750000 0.500000 0.799067 Ca\n0.250000 0.000000 0.299067 Ca\n0.750000 0.000000 0.095650 Mn\n0.750000 0.500000 0.404350 Mn\n0.250000 0.500000 0.595650 Mn\n0.250000 0.000000 0.904350 Mn\n0.547223 0.287566 0.091344 Si\n0.047223 0.787566 0.591344 Si\n0.047223 0.287566 0.908656 Si\n0.547223 0.787566 0.408656 Si\n0.452777 0.712434 0.908656 Si\n0.952777 0.212434 0.408656 Si\n0.952777 0.712434 0.091344 Si\n0.452777 0.212434 0.591344 Si\n0.534361 0.879626 0.907192 O\n0.034361 0.379626 0.407192 O\n0.034361 0.879626 0.092808 O\n0.534361 0.379626 0.592808 O\n0.965639 0.120374 0.907192 O\n0.465639 0.620374 0.407192 O\n0.465639 0.120374 0.092808 O\n0.965639 0.620374 0.592808 O\n0.965194 0.635514 0.241873 O\n0.465194 0.135514 0.741873 O\n0.534806 0.364486 0.241873 O\n0.034806 0.864486 0.741873 O\n0.034806 0.364486 0.758127 O\n0.534806 0.864486 0.258127 O\n0.465194 0.635514 0.758127 O\n0.965194 0.135514 0.258127 O\n0.843051 0.347639 0.016687 O\n0.343051 0.847639 0.516687 O\n0.343051 0.347639 0.983313 O\n0.843051 0.847639 0.483313 O\n0.656949 0.652361 0.016687 O\n0.156949 0.152361 0.516687 O\n0.156949 0.652361 0.983313 O\n0.656949 0.152361 0.483313 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.4052795529094366,
"density_atomic": 0.08296297028248514,
"volume": 482.1428146051403,
"volume_molar": 7.258829739936846,
"formula_full": "Ca4 Mn4 Si8 O24",
"formula_reduced": "CaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -331.3334931600001,
"energy_per_atom": -8.283337329000002,
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"band_gap": 2.8319,
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"is_magnetic": true,
"total_magnetization": 3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.617000Z",
"spacegroup": 15
},
{
"id": "mp-1244969",
"created_at": "2022-09-04T14:46:52.262642Z",
"structure_string": "Zn50 S50\n1.0\n12.906070 -0.033669 0.165617\n0.007202 14.154507 -0.369354\n0.160312 -0.363254 12.750577\nZn S\n50 50\ndirect\n0.549594 0.932032 0.357142 Zn\n0.153276 0.632044 0.798111 Zn\n0.341406 0.625766 0.552866 Zn\n0.071867 0.283564 0.446823 Zn\n0.473992 0.498626 0.760052 Zn\n0.099195 0.832612 0.826994 Zn\n0.575421 0.145206 0.237945 Zn\n0.765621 0.702596 0.297757 Zn\n0.073182 0.384560 0.619410 Zn\n0.330279 0.255010 0.206263 Zn\n0.037650 0.006306 0.365770 Zn\n0.035849 0.134441 0.222457 Zn\n0.361091 0.807824 0.733531 Zn\n0.835179 0.985354 0.900034 Zn\n0.130514 0.130966 0.967266 Zn\n0.182496 0.811788 0.241324 Zn\n0.218131 0.101960 0.726617 Zn\n0.598259 0.363356 0.125958 Zn\n0.870024 0.262462 0.931930 Zn\n0.506539 0.013252 0.643626 Zn\n0.732169 0.865483 0.510415 Zn\n0.569241 0.647369 0.364681 Zn\n0.563689 0.554507 0.914393 Zn\n0.483974 0.988022 0.877198 Zn\n0.727054 0.127962 0.789283 Zn\n0.793190 0.260108 0.362225 Zn\n0.955264 0.485346 0.119306 Zn\n0.975055 0.964002 0.185464 Zn\n0.669193 0.627925 0.624701 Zn\n0.850005 0.105439 0.635097 Zn\n0.323611 0.050273 0.283901 Zn\n0.626686 0.679871 0.168605 Zn\n0.876877 0.703942 0.788965 Zn\n0.087340 0.402482 0.285672 Zn\n0.323341 0.586227 0.356492 Zn\n0.993849 0.465471 0.903147 Zn\n0.458012 0.526682 0.127967 Zn\n0.208741 0.867681 0.495853 Zn\n0.695980 0.847489 0.818084 Zn\n0.659021 0.265965 0.641796 Zn\n0.244694 0.473959 0.474598 Zn\n0.241014 0.911939 0.971144 Zn\n0.961144 0.763127 0.079714 Zn\n0.050872 0.623387 0.307528 Zn\n0.207243 0.554284 0.066405 Zn\n0.488084 0.900111 0.106893 Zn\n0.817066 0.402102 0.724472 Zn\n0.407229 0.210734 0.919664 Zn\n0.913825 0.585750 0.549545 Zn\n0.725150 0.894508 0.041336 Zn\n0.074150 0.600564 0.955163 S\n0.803237 0.239973 0.538603 S\n0.150310 0.989891 0.843327 S\n0.009825 0.645541 0.688923 S\n0.700873 0.680949 0.799908 S\n0.204161 0.134700 0.155060 S\n0.535145 0.125407 0.808125 S\n0.623387 0.992837 0.502523 S\n0.939973 0.815536 0.911298 S\n0.710441 0.304416 0.820826 S\n0.117442 0.418526 0.113376 S\n0.053095 0.094427 0.643665 S\n0.260413 0.761973 0.873515 S\n0.520838 0.877216 0.745588 S\n0.637387 0.520538 0.072421 S\n0.109676 0.869905 0.097511 S\n0.915964 0.635771 0.195230 S\n0.435634 0.311496 0.068134 S\n0.241806 0.218459 0.860487 S\n0.773515 0.495072 0.592411 S\n0.230619 0.338250 0.362107 S\n0.849811 0.415385 0.000431 S\n0.520272 0.673768 0.541357 S\n0.052106 0.128137 0.489677 S\n0.294795 0.543534 0.719435 S\n0.982086 0.356260 0.767423 S\n0.383041 0.000020 0.019801 S\n0.426717 0.175894 0.326824 S\n0.072820 0.849144 0.386660 S\n0.612876 0.988820 0.201986 S\n0.786340 0.712512 0.478175 S\n0.836990 0.859283 0.180462 S\n0.349819 0.080838 0.595829 S\n0.487788 0.280805 0.617538 S\n0.212486 0.648601 0.237203 S\n0.288584 0.006527 0.467398 S\n0.370027 0.583105 0.001357 S\n0.245428 0.763250 0.610651 S\n0.040400 0.514877 0.431747 S\n0.522540 0.420358 0.602758 S\n0.587650 0.777055 0.037002 S\n0.873946 0.947157 0.574471 S\n0.698084 0.257521 0.210392 S\n0.351722 0.879220 0.238946 S\n0.249915 0.415699 0.641235 S\n0.475334 0.513566 0.301219 S\n0.940510 0.122652 0.982564 S\n0.863168 0.889496 0.721542 S\n0.429596 0.811408 0.356803 S\n0.963283 0.273095 0.294980 S\n",
"nsites": 100,
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"elements": [
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"S"
],
"chemical_system": "S-Zn",
"density": 3.4776152100871034,
"density_atomic": 0.04297081952417845,
"volume": 2327.1606431367422,
"volume_molar": 14.01448896410159,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.33420456,
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"spacegroup": 1
},
{
"id": "mp-1238553",
"created_at": "2022-09-04T14:42:46.263843Z",
"structure_string": "Cs2 Zn5 P6 H14 O28\n1.0\n8.209430 0.221863 -3.289998\n-2.747102 8.914562 -3.863748\n-0.162842 -0.336460 10.043926\nCs Zn P H O\n2 5 6 14 28\ndirect\n0.003207 0.461885 0.727575 Cs\n0.996793 0.538115 0.272425 Cs\n0.559885 0.172071 0.711688 Zn\n0.440115 0.827929 0.288312 Zn\n0.097068 0.159250 0.938338 Zn\n0.902932 0.840750 0.061662 Zn\n0.500000 0.500000 0.500000 Zn\n0.667975 0.071170 0.991052 P\n0.332025 0.928830 0.008948 P\n0.621865 0.520134 0.867293 P\n0.378135 0.479866 0.132707 P\n0.806144 0.053284 0.562126 P\n0.193856 0.946716 0.437874 P\n0.709161 0.767974 0.548792 H\n0.290839 0.232026 0.451208 H\n0.817621 0.743314 0.705220 H\n0.182379 0.256686 0.294780 H\n0.384908 0.644505 0.714175 H\n0.615092 0.355495 0.285825 H\n0.367727 0.743024 0.624583 H\n0.632273 0.256976 0.375417 H\n0.376537 0.080035 0.279708 H\n0.623463 0.919965 0.720292 H\n0.445117 0.610718 0.966217 H\n0.554883 0.389282 0.033783 H\n0.913348 0.032746 0.386390 H\n0.086652 0.967254 0.613610 H\n0.724216 0.937577 0.007965 O\n0.275784 0.062423 0.992035 O\n0.838388 0.210849 0.060488 O\n0.161612 0.789151 0.939512 O\n0.579991 0.001509 0.774721 O\n0.420009 0.998491 0.225279 O\n0.015642 0.188906 0.098730 O\n0.984358 0.811094 0.901270 O\n0.591352 0.372988 0.883057 O\n0.408648 0.627012 0.116943 O\n0.621024 0.484235 0.704682 O\n0.378976 0.515765 0.295318 O\n0.786086 0.636562 0.020144 O\n0.213914 0.363438 0.979856 O\n0.459472 0.582879 0.863348 O\n0.540528 0.417121 0.136652 O\n0.676589 0.893384 0.465139 O\n0.323411 0.106616 0.534861 O\n0.972657 0.053376 0.692771 O\n0.027343 0.946624 0.307229 O\n0.732438 0.179711 0.636659 O\n0.267562 0.820289 0.363341 O\n0.851987 0.095913 0.443728 O\n0.148013 0.904087 0.556272 O\n0.702653 0.711244 0.608007 O\n0.297347 0.288756 0.391993 O\n0.345570 0.638565 0.604269 O\n0.654430 0.361435 0.395731 O\n",
"nsites": 55,
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"elements": [
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"H",
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],
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"formula_full": "Cs2 Zn5 P6 H14 O28",
"formula_reduced": "Cs2Zn5P6(HO2)14",
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"energy": -327.42304912,
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"spacegroup": 2
},
{
"id": "mp-720406",
"created_at": "2022-09-04T14:47:59.807146Z",
"structure_string": "Na4 B10 H10 O24\n1.0\n6.629415 0.000000 0.000000\n2.659620 8.209057 0.000000\n2.194250 2.470567 9.063852\nNa B H O\n4 10 10 24\ndirect\n0.960768 0.903606 0.365895 Na\n0.039232 0.096394 0.634105 Na\n0.433693 0.585927 0.155390 Na\n0.566307 0.414073 0.844610 Na\n0.854197 0.334295 0.161000 B\n0.145803 0.665705 0.839000 B\n0.181477 0.256415 0.285322 B\n0.818523 0.743585 0.714678 B\n0.846357 0.462778 0.359719 B\n0.153643 0.537222 0.640281 B\n0.374181 0.953310 0.371266 B\n0.625819 0.046690 0.628734 B\n0.581853 0.157866 0.263236 B\n0.418147 0.842134 0.736764 B\n0.841035 0.512601 0.957814 H\n0.158965 0.487399 0.042186 H\n0.814350 0.583621 0.515197 H\n0.185650 0.416379 0.484803 H\n0.495909 0.703379 0.423761 H\n0.504091 0.296621 0.576239 H\n0.718662 0.803372 0.976385 H\n0.281338 0.196628 0.023615 H\n0.078900 0.753279 0.069711 H\n0.921100 0.246721 0.930289 H\n0.785692 0.176973 0.224114 O\n0.214308 0.823027 0.775886 O\n0.790589 0.409292 0.012338 O\n0.209411 0.590708 0.987662 O\n0.088195 0.301577 0.150004 O\n0.911805 0.698423 0.849996 O\n0.747329 0.455416 0.253296 O\n0.252671 0.544584 0.746704 O\n0.733818 0.572265 0.444737 O\n0.266182 0.427735 0.555263 O\n0.051103 0.366327 0.384682 O\n0.948897 0.633673 0.615318 O\n0.186676 0.078947 0.368978 O\n0.813324 0.921053 0.631022 O\n0.398367 0.285484 0.245455 O\n0.601633 0.714516 0.754545 O\n0.355309 0.791472 0.414987 O\n0.644691 0.208528 0.585013 O\n0.574219 0.988776 0.330853 O\n0.425781 0.011224 0.669147 O\n0.589392 0.828918 0.053600 O\n0.410608 0.171082 0.946400 O\n0.027992 0.812053 0.151587 O\n0.972008 0.187947 0.848413 O\n",
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"B",
"H",
"O"
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