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{
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"results": [
{
"id": "mp-1199171",
"created_at": "2022-09-04T14:40:14.398677Z",
"structure_string": "Co1 H24 C4 S4 N8 Cl2 O8\n1.0\n8.595304 0.000000 0.000000\n3.811151 8.139161 0.000000\n2.103844 1.740007 8.729102\nCo H C S N Cl O\n1 24 4 4 8 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.601060 0.606802 0.385459 H\n0.398940 0.393198 0.614541 H\n0.733472 0.386279 0.407062 H\n0.266528 0.613721 0.592938 H\n0.823594 0.539908 0.297945 H\n0.176406 0.460092 0.702055 H\n0.825410 0.376230 0.977884 H\n0.174590 0.623770 0.022116 H\n0.668417 0.198744 0.133283 H\n0.331583 0.801256 0.866717 H\n0.813859 0.136733 0.250384 H\n0.186141 0.863267 0.749616 H\n0.647553 0.767529 0.588155 H\n0.352447 0.232471 0.411845 H\n0.768711 0.689164 0.746985 H\n0.231289 0.310836 0.253015 H\n0.867774 0.755116 0.555760 H\n0.132226 0.244884 0.444240 H\n0.849759 0.085717 0.710723 H\n0.150241 0.914283 0.289277 H\n0.676186 0.020316 0.958580 H\n0.323814 0.979684 0.041420 H\n0.821923 0.828143 0.961331 H\n0.178077 0.171857 0.038669 H\n0.708124 0.509266 0.331124 C\n0.291876 0.490734 0.668876 C\n0.748147 0.776199 0.636572 C\n0.251853 0.223801 0.363428 C\n0.638551 0.508230 0.163246 S\n0.361449 0.491770 0.836754 S\n0.667503 0.982783 0.669668 S\n0.332497 0.017217 0.330332 S\n0.804451 0.345854 0.095893 N\n0.195549 0.654146 0.904107 N\n0.791875 0.186104 0.138658 N\n0.208125 0.813896 0.861342 N\n0.824185 0.978626 0.754837 N\n0.175815 0.021374 0.245163 N\n0.801804 0.951515 0.917854 N\n0.198196 0.048485 0.082146 N\n0.010453 0.778161 0.217984 Cl\n0.989547 0.221839 0.782016 Cl\n0.482748 0.472546 0.208220 O\n0.517252 0.527454 0.791780 O\n0.639131 0.655490 0.048996 O\n0.360869 0.344510 0.951004 O\n0.508163 0.011256 0.775510 O\n0.491837 0.988744 0.224490 O\n0.669246 0.098958 0.524386 O\n0.330754 0.901042 0.475614 O\n",
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"elements": [
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"Cl",
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],
"chemical_system": "C-Cl-Co-H-N-O-S",
"density": 1.550972041026512,
"density_atomic": 0.08351408495896742,
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"volume_molar": 7.210928267918915,
"formula_full": "Co1 H24 C4 S4 N8 Cl2 O8",
"formula_reduced": "CoH24C4S4N8(ClO4)2",
"formula_anonymous": "AB2C4D4E8F8G24",
"energy": -280.54310391,
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"updated_at": "2021-11-28T01:34:55.607000Z",
"spacegroup": 2
},
{
"id": "mp-1233282",
"created_at": "2022-09-04T14:40:06.856584Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.565705 0.009201 -0.003082\n0.009840 -7.988400 -0.008776\n3.781004 3.995037 7.338216\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.391655 0.891074 0.782748 Mg\n0.008042 0.508495 0.016255 Zn\n0.454132 0.747268 0.128180 H\n0.675182 0.383482 0.130248 H\n0.292255 0.234860 0.803817 H\n0.510134 0.565555 0.800105 H\n0.656520 0.888817 0.311176 H\n0.656180 0.424392 0.312959 H\n0.301903 0.113846 0.614424 H\n0.308869 0.500083 0.612696 H\n0.674721 0.747817 0.127648 H\n0.454227 0.382458 0.130021 H\n0.507767 0.233863 0.798453 H\n0.290878 0.563595 0.798093 H\n0.948138 0.788965 0.898098 H\n0.950369 0.109463 0.898490 H\n0.059151 0.209562 0.115626 H\n0.056293 0.906740 0.115278 H\n0.923545 0.817527 0.635284 H\n0.712076 0.818054 0.635246 H\n0.292228 0.184354 0.369841 H\n0.077720 0.184284 0.369668 H\n0.567897 0.068379 0.135487 Pt\n0.926892 0.321069 0.643949 C\n0.717082 0.320637 0.643627 C\n0.300967 0.697807 0.394701 C\n0.093912 0.696747 0.394583 C\n0.586448 0.832044 0.171871 N\n0.586540 0.341970 0.173579 N\n0.373051 0.148035 0.749103 N\n0.375185 0.599731 0.747864 N\n0.079841 0.403049 0.802779 O\n0.722626 0.399226 0.802249 O\n0.300828 0.621930 0.241331 O\n0.940564 0.620167 0.241081 O\n0.933228 0.244544 0.495397 O\n0.562256 0.246761 0.494823 O\n0.452861 0.775471 0.550170 O\n0.097456 0.773597 0.549925 O\n0.001749 0.775752 0.009954 O\n0.008102 0.234931 0.010376 O\n0.857887 0.857886 0.715287 O\n0.145974 0.146073 0.291795 O\n",
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"elements": [
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],
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"density": 2.252111355245097,
"density_atomic": 0.09703331582521695,
"volume": 443.14676494673796,
"volume_molar": 6.206260920576489,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -252.05377987,
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"band_gap": 1.2155,
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"updated_at": "2021-11-28T01:34:54.207000Z",
"spacegroup": 44
},
{
"id": "mp-1223617",
"created_at": "2022-09-04T14:41:07.449997Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 H8 O48\n1.0\n5.292368 0.002345 -0.962987\n0.005840 -18.629082 0.074575\n-0.064172 0.042674 -10.694791\nK Mg Al Fe Si H O\n4 8 4 4 12 8 48\ndirect\n0.994240 0.248771 0.024075 K\n0.494426 0.498717 0.024215 K\n0.994339 0.749266 0.024148 K\n0.494273 0.999249 0.024027 K\n0.504152 0.084419 0.494840 Mg\n0.004208 0.334232 0.494863 Mg\n0.504010 0.584318 0.494760 Mg\n0.004137 0.834496 0.494776 Mg\n0.003509 0.166235 0.495111 Mg\n0.503612 0.416235 0.495024 Mg\n0.003412 0.666365 0.495099 Mg\n0.503465 0.916386 0.495121 Mg\n0.424689 0.166337 0.233346 Al\n0.924891 0.416253 0.233347 Al\n0.424769 0.666394 0.233378 Al\n0.924722 0.916460 0.233301 Al\n0.995432 0.499113 0.493626 Fe\n0.495441 0.749286 0.493714 Fe\n0.495730 0.249154 0.493721 Fe\n0.995560 0.999262 0.493668 Fe\n0.925872 0.083912 0.229189 Si\n0.426042 0.333787 0.229186 Si\n0.925962 0.583853 0.229279 Si\n0.425909 0.833964 0.229235 Si\n0.076939 0.083212 0.762981 Si\n0.576860 0.333168 0.762923 Si\n0.076807 0.583190 0.762892 Si\n0.577004 0.833253 0.762934 Si\n0.579270 0.165724 0.763012 Si\n0.079207 0.415690 0.762903 Si\n0.579182 0.665751 0.762934 Si\n0.079321 0.915789 0.763014 Si\n0.391880 0.001257 0.310939 H\n0.891854 0.251046 0.310914 H\n0.392240 0.500972 0.310789 H\n0.891908 0.751205 0.310989 H\n0.605579 0.001695 0.692858 H\n0.105579 0.251536 0.692872 H\n0.605462 0.501664 0.692696 H\n0.105867 0.751791 0.692735 H\n0.874527 0.250062 0.402464 O\n0.374624 0.500044 0.402339 O\n0.874406 0.750255 0.402529 O\n0.374416 0.000244 0.402489 O\n0.617279 0.001487 0.601656 O\n0.117309 0.251319 0.601666 O\n0.617174 0.501376 0.601512 O\n0.117242 0.751522 0.601564 O\n0.365084 0.164649 0.400306 O\n0.865408 0.414531 0.400336 O\n0.365114 0.664685 0.400380 O\n0.865001 0.914751 0.400284 O\n0.868270 0.086435 0.386988 O\n0.368387 0.336292 0.386991 O\n0.868416 0.586405 0.387140 O\n0.368370 0.836550 0.387064 O\n0.126927 0.084545 0.609920 O\n0.626926 0.334459 0.609873 O\n0.126752 0.584519 0.609826 O\n0.626970 0.834656 0.609873 O\n0.637136 0.163154 0.610313 O\n0.137076 0.413082 0.610213 O\n0.637038 0.663196 0.610230 O\n0.137145 0.913275 0.610310 O\n0.019207 0.003296 0.177426 O\n0.519302 0.253139 0.177425 O\n0.018904 0.503164 0.177648 O\n0.518843 0.753301 0.177617 O\n0.553288 0.249682 0.819238 O\n0.053282 0.499679 0.819106 O\n0.553326 0.749741 0.819159 O\n0.053320 0.999739 0.819320 O\n0.149023 0.141545 0.173664 O\n0.649273 0.391380 0.173703 O\n0.149166 0.641455 0.173745 O\n0.649107 0.891581 0.173626 O\n0.668725 0.104781 0.173530 O\n0.168999 0.354713 0.173494 O\n0.668841 0.604796 0.173692 O\n0.168806 0.854893 0.173600 O\n0.309598 0.123899 0.821018 O\n0.809469 0.373896 0.820927 O\n0.309433 0.623931 0.820904 O\n0.809682 0.873927 0.821014 O\n0.808962 0.125644 0.823648 O\n0.308846 0.375593 0.823561 O\n0.808818 0.625629 0.823588 O\n0.309020 0.875692 0.823644 O\n",
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"elements": [
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],
"chemical_system": "Al-Fe-H-K-Mg-O-Si",
"density": 2.8241075505026427,
"density_atomic": 0.08336849260558984,
"volume": 1055.554649600317,
"volume_molar": 7.223521227006348,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 H8 O48",
"formula_reduced": "KMg2AlFeSi3(HO6)2",
"formula_anonymous": "ABCD2E2F3G12",
"energy": -643.29871887,
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"updated_at": "2021-11-28T01:35:11.579000Z",
"spacegroup": 1
},
{
"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 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"id": "mp-581488",
"created_at": "2022-09-04T14:46:21.500027Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.051537 0.000000 0.000000\n0.409690 10.281752 0.000000\n2.266870 0.087860 18.960315\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.091731 0.111085 0.801333 Te\n0.908269 0.888915 0.198667 Te\n0.543294 0.323761 0.833294 Te\n0.814070 0.335496 0.028722 Te\n0.708702 0.306996 0.550015 Te\n0.205601 0.205886 0.517439 Te\n0.456706 0.676239 0.166706 Te\n0.024452 0.600976 0.680267 Te\n0.653854 0.785493 0.920286 Te\n0.346146 0.214507 0.079714 Te\n0.975548 0.399024 0.319733 Te\n0.291298 0.693004 0.449985 Te\n0.185930 0.664504 0.971278 Te\n0.794399 0.794114 0.482561 Te\n0.499049 0.116983 0.297917 S\n0.500951 0.883017 0.702083 S\n0.176910 0.971228 0.288769 Xe\n0.823090 0.028772 0.711231 Xe\n0.542770 0.299938 0.307648 Cl\n0.457230 0.700062 0.692352 Cl\n0.624349 0.648084 0.986082 O\n0.932762 0.666435 0.458764 O\n0.944623 0.563911 0.598094 O\n0.635721 0.403729 0.050556 O\n0.364279 0.596271 0.949444 O\n0.416171 0.569457 0.093552 O\n0.375651 0.351916 0.013918 O\n0.443344 0.938112 0.766796 O\n0.816061 0.431264 0.499683 O\n0.556656 0.061888 0.233204 O\n0.028608 0.846756 0.271225 O\n0.356178 0.108903 0.322302 O\n0.183939 0.568736 0.500317 O\n0.971392 0.153244 0.728775 O\n0.583829 0.430543 0.906448 O\n0.067238 0.333565 0.541236 O\n0.643822 0.891097 0.677698 O\n0.055377 0.436089 0.401906 O\n0.946764 0.458173 0.727971 F\n0.183617 0.501896 0.655114 F\n0.577522 0.705776 0.846897 F\n0.578089 0.457336 0.766652 F\n0.421911 0.542664 0.233348 F\n0.264370 0.122158 0.013966 F\n0.694083 0.691734 0.549748 F\n0.725333 0.269139 0.817136 F\n0.788498 0.320150 0.633925 F\n0.225000 0.185167 0.738617 F\n0.578365 0.434233 0.582824 F\n0.422478 0.294224 0.153103 F\n0.092906 0.644798 0.763444 F\n0.171050 0.832791 0.477745 F\n0.305917 0.308266 0.450252 F\n0.661550 0.926480 0.501706 F\n0.598513 0.182604 0.597277 F\n0.696260 0.736741 0.412286 F\n0.507492 0.177890 0.890827 F\n0.870501 0.704618 0.711021 F\n0.053236 0.541827 0.272029 F\n0.421635 0.565767 0.417176 F\n0.105753 0.749613 0.639223 F\n0.881568 0.864242 0.554813 F\n0.401487 0.817396 0.402723 F\n0.572229 0.055089 0.359227 F\n0.894247 0.250387 0.360777 F\n0.877391 0.458832 0.086724 F\n0.735630 0.877842 0.986034 F\n0.954459 0.036022 0.861264 F\n0.828950 0.167209 0.522255 F\n0.885120 0.907678 0.417669 F\n0.237186 0.794207 0.030008 F\n0.122609 0.541168 0.913276 F\n0.134756 0.947287 0.760202 F\n0.510604 0.127775 0.051162 F\n0.212390 0.077851 0.866156 F\n0.518931 0.217643 0.756198 F\n0.619716 0.283248 0.470609 F\n0.045541 0.963978 0.138736 F\n0.762814 0.205793 0.969992 F\n0.211502 0.679850 0.366075 F\n0.489396 0.872225 0.948838 F\n0.129499 0.295382 0.288979 F\n0.816383 0.498104 0.344886 F\n0.820948 0.712895 0.883070 F\n0.907094 0.355202 0.236556 F\n0.215408 0.776265 0.893312 F\n0.787610 0.922149 0.133844 F\n0.303740 0.263259 0.587714 F\n0.784592 0.223735 0.106688 F\n0.640297 0.630345 0.159296 F\n0.179052 0.287105 0.116930 F\n0.953119 0.725846 0.159215 F\n0.854298 0.443608 0.950163 F\n0.380284 0.716752 0.529391 F\n0.689786 0.924977 0.856645 F\n0.310214 0.075023 0.143355 F\n0.114880 0.092322 0.582331 F\n0.865244 0.052713 0.239798 F\n0.427771 0.944911 0.640773 F\n0.274667 0.730861 0.182864 F\n0.046881 0.274154 0.840785 F\n0.118432 0.135758 0.445187 F\n0.481069 0.782357 0.243802 F\n0.988731 0.262951 0.011922 F\n0.492508 0.822110 0.109173 F\n0.011269 0.737049 0.988078 F\n0.359703 0.369655 0.840704 F\n0.775000 0.814833 0.261383 F\n0.338450 0.073520 0.498294 F\n0.145702 0.556392 0.049837 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Sb",
"Te",
"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.460410330678206,
"density_atomic": 0.057157453861435066,
"volume": 1959.4994604118986,
"volume_molar": 10.536054972986161,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.2075819500001,
"energy_per_atom": -4.680424838839286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.57758195,
"band_gap": 1.4909,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.977000Z",
"spacegroup": 2
}
]
}