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{
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"results": [
{
"id": "mp-1234682",
"created_at": "2022-09-04T14:44:19.294132Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.133345 -0.585394 0.548832\n-0.611703 6.103356 -0.514502\n0.730293 -0.642225 9.021457\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.381857 0.655056 0.152907 Ca\n0.457838 0.450000 0.736898 La\n0.040527 0.028809 0.347181 La\n0.990040 0.522142 0.522366 Co\n0.433063 0.013461 0.937471 Co\n0.940846 0.549893 0.951560 Sb\n0.500858 0.954929 0.522804 Sb\n0.634411 0.301570 0.265588 Pb\n0.900229 0.992972 0.761932 Pb\n0.650685 0.938207 0.299076 O\n0.059789 0.554666 0.731547 O\n0.359218 0.028474 0.735956 O\n0.992164 0.388394 0.310671 O\n0.237865 0.759653 0.442920 O\n0.606816 0.760447 0.908259 O\n0.768253 0.195471 0.574584 O\n0.200965 0.410527 0.965264 O\n0.370283 0.220129 0.480702 O\n0.699952 0.277174 0.923473 O\n0.673647 0.725852 0.559514 O\n0.255454 0.959674 0.127660 O\n",
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],
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"density": 6.460760365097141,
"density_atomic": 0.06355137505994504,
"volume": 330.4413158675431,
"volume_molar": 9.476019605114125,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
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"energy": -147.1161394,
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"spacegroup": 1
},
{
"id": "mp-559034",
"created_at": "2022-09-04T14:44:19.555389Z",
"structure_string": "H36 Pb2 C12 S8 N4 O18\n1.0\n9.300285 0.000000 0.000000\n-4.511142 -9.250142 0.000000\n-3.129679 1.087128 -10.487969\nH Pb C S N O\n36 2 12 8 4 18\ndirect\n0.426279 0.542299 0.794842 H\n0.069664 0.800063 0.146651 H\n0.971025 0.986074 0.726518 H\n0.193096 0.232352 0.021649 H\n0.609480 0.000102 0.149874 H\n0.884062 0.445754 0.829665 H\n0.329627 0.215415 0.356852 H\n0.766405 0.723280 0.127981 H\n0.636168 0.377350 0.097577 H\n0.363832 0.622650 0.902423 H\n0.381810 0.907128 0.103395 H\n0.470449 0.680687 0.526623 H\n0.618190 0.092872 0.896605 H\n0.529551 0.319313 0.473377 H\n0.911643 0.030818 0.909020 H\n0.773518 0.518289 0.708340 H\n0.233595 0.276720 0.872019 H\n0.115938 0.554246 0.170335 H\n0.214667 0.107232 0.929522 H\n0.670373 0.784585 0.643148 H\n0.536208 0.269160 0.209458 H\n0.930336 0.199937 0.853349 H\n0.806904 0.767648 0.978351 H\n0.785333 0.892768 0.070478 H\n0.500308 0.195236 0.853113 H\n0.800514 0.558333 0.874101 H\n0.199486 0.441667 0.125899 H\n0.616430 0.604357 0.579151 H\n0.226482 0.481711 0.291660 H\n0.028975 0.013926 0.273482 H\n0.573721 0.457701 0.205158 H\n0.383570 0.395643 0.420849 H\n0.463792 0.730840 0.790542 H\n0.390520 0.999898 0.850126 H\n0.499692 0.804764 0.146887 H\n0.088357 0.969182 0.090980 H\n0.865335 0.196674 0.528925 Pb\n0.134665 0.803326 0.471075 Pb\n0.602954 0.704173 0.559330 C\n0.501254 0.091463 0.836056 C\n0.397046 0.295827 0.440670 C\n0.498746 0.908537 0.163944 C\n0.618533 0.378337 0.191821 C\n0.020858 0.880266 0.142338 C\n0.979142 0.119734 0.857662 C\n0.166824 0.188507 0.923794 C\n0.143653 0.461909 0.194024 C\n0.381467 0.621663 0.808179 C\n0.856347 0.538091 0.805976 C\n0.833176 0.811493 0.076206 C\n0.493783 0.070407 0.674553 S\n0.182375 0.565437 0.691324 S\n0.952181 0.303028 0.179959 S\n0.305762 0.222270 0.563654 S\n0.047819 0.696972 0.820041 S\n0.817625 0.434563 0.308676 S\n0.506217 0.929593 0.325447 S\n0.694238 0.777730 0.436346 S\n0.322155 0.072049 0.587759 N\n0.677845 0.927951 0.412241 N\n0.112927 0.681337 0.701428 N\n0.887073 0.318663 0.298572 N\n0.925303 0.581547 0.284049 O\n0.074697 0.418453 0.715951 O\n0.063761 0.936512 0.273307 O\n0.990475 0.179517 0.200610 O\n0.604824 0.672188 0.324139 O\n0.835307 0.297325 0.057028 O\n0.791096 0.423487 0.434610 O\n0.531054 0.077194 0.353024 O\n0.646218 0.189126 0.657783 O\n0.468946 0.922806 0.646976 O\n0.009525 0.820483 0.799390 O\n0.125519 0.176661 0.509453 O\n0.395176 0.327812 0.675861 O\n0.353782 0.810874 0.342217 O\n0.936239 0.063488 0.726693 O\n0.164693 0.702675 0.942972 O\n0.874481 0.823339 0.490547 O\n0.208904 0.576513 0.565390 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 2.1999267394302717,
"density_atomic": 0.08866535044065585,
"volume": 902.2690329695859,
"volume_molar": 6.791988899914909,
"formula_full": "H36 Pb2 C12 S8 N4 O18",
"formula_reduced": "H18PbC6S4N2O9",
"formula_anonymous": "AB2C4D6E9F18",
"energy": -449.12989865,
"energy_per_atom": -5.614123733125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -435.31989865,
"band_gap": 4.8813,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.477000Z",
"spacegroup": 2
},
{
"id": "mp-728519",
"created_at": "2022-09-04T14:44:20.705490Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 O40\n1.0\n10.494164 0.000000 0.000000\n-0.684199 12.305409 0.000000\n-1.130160 -0.178066 7.066242\nK Na Ca Ti Si O\n4 2 4 2 14 40\ndirect\n0.994223 0.927690 0.649054 K\n0.757620 0.379394 0.538853 K\n0.197927 0.364890 0.326535 K\n0.444860 0.840953 0.423426 K\n0.990316 0.502881 0.998018 Na\n0.213094 0.726648 0.965533 Na\n0.692903 0.025757 0.102099 Ca\n0.681854 0.522101 0.104735 Ca\n0.509274 0.203865 0.860432 Ca\n0.521185 0.706050 0.856037 Ca\n0.001214 0.016391 0.994447 Ti\n0.204704 0.213564 0.970269 Ti\n0.912659 0.543004 0.292083 Si\n0.921676 0.115697 0.298164 Si\n0.410137 0.985118 0.112546 Si\n0.402437 0.538707 0.109604 Si\n0.793643 0.241168 0.851011 Si\n0.799638 0.689746 0.854700 Si\n0.283643 0.113933 0.666863 Si\n0.287921 0.683008 0.670362 Si\n0.516740 0.311023 0.297514 Si\n0.094213 0.835311 0.262790 Si\n0.109789 0.397124 0.702591 Si\n0.450993 0.382388 0.584345 Si\n0.685688 0.916366 0.665572 Si\n0.750624 0.843820 0.377765 Si\n0.222161 0.830776 0.311614 O\n0.446612 0.109259 0.256547 O\n0.438818 0.479745 0.253520 O\n0.525520 0.353576 0.457238 O\n0.294562 0.061054 0.061808 O\n0.339964 0.702659 0.813322 O\n0.980521 0.385297 0.658397 O\n0.076847 0.825905 0.107224 O\n0.040567 0.030652 0.338690 O\n0.034042 0.651258 0.311270 O\n0.164184 0.583267 0.651896 O\n0.167431 0.206284 0.626175 O\n0.271903 0.885480 0.616787 O\n0.365333 0.555407 0.563857 O\n0.376872 0.184629 0.575260 O\n0.387289 0.769519 0.141724 O\n0.829828 0.037036 0.388752 O\n0.888446 0.055642 0.146768 O\n0.931394 0.344466 0.351828 O\n0.909907 0.167088 0.901009 O\n0.917811 0.787116 0.903037 O\n0.760671 0.744229 0.709855 O\n0.696222 0.233296 0.947260 O\n0.703228 0.737124 0.953023 O\n0.674354 0.808408 0.248043 O\n0.634194 0.302885 0.239300 O\n0.568160 0.927238 0.723472 O\n0.527375 0.421291 0.714115 O\n0.498984 0.488973 0.011739 O\n0.759009 0.115560 0.705897 O\n0.814086 0.458821 0.824827 O\n0.676754 0.874975 0.505749 O\n0.283695 0.444142 0.060738 O\n0.506203 0.989474 0.013633 O\n0.863171 0.514544 0.147843 O\n0.114861 0.995088 0.883750 O\n0.089749 0.234007 0.079154 O\n0.833229 0.667454 0.396766 O\n0.316809 0.177475 0.818541 O\n0.127257 0.406306 0.858224 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
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"Na",
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-K-Na-O-Si-Ti",
"density": 2.714355082290089,
"density_atomic": 0.07232884477985477,
"volume": 912.4990202855072,
"volume_molar": 8.326056884123362,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 O40",
"formula_reduced": "K2NaCa2TiSi7O20",
"formula_anonymous": "ABC2D2E7F20",
"energy": -280.68224795,
"energy_per_atom": -4.252761332575758,
"energy_above_hull": null,
"is_stable": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:38.766000Z",
"spacegroup": 1
},
{
"id": "mp-1218551",
"created_at": "2022-09-04T14:41:49.301309Z",
"structure_string": "Sr3 Y2 Fe1 Cu3 Bi1 O12\n1.0\n-3.827897 3.827897 0.000000\n-3.827740 -3.827740 0.000000\n-1.913948 1.913948 10.013953\nSr Y Fe Cu Bi O\n3 2 1 3 1 12\ndirect\n0.178309 0.000000 0.643382 Sr\n0.819768 0.000000 0.360463 Sr\n0.320204 0.500000 0.359593 Sr\n0.503850 0.500000 0.992300 Y\n0.001280 0.000000 0.997440 Y\n0.403773 0.000000 0.192454 Fe\n0.586746 0.000000 0.826507 Cu\n0.086388 0.500000 0.827225 Cu\n0.918206 0.500000 0.163587 Cu\n0.688437 0.500000 0.623127 Bi\n0.319336 0.248287 0.857017 O\n0.823647 0.751713 0.857017 O\n0.823647 0.248287 0.857017 O\n0.319336 0.751713 0.857017 O\n0.178787 0.248096 0.147127 O\n0.674086 0.751904 0.147127 O\n0.674086 0.248096 0.147127 O\n0.178787 0.751904 0.147127 O\n0.199372 0.500000 0.601255 O\n0.699132 0.000000 0.601737 O\n0.308064 0.000000 0.383872 O\n0.794758 0.500000 0.410483 O\n",
"nsites": 22,
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"elements": [
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"Fe",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Fe-O-Sr-Y",
"density": 6.157307244050902,
"density_atomic": 0.07496947377778283,
"volume": 293.4527733942784,
"volume_molar": 8.032790489966944,
"formula_full": "Sr3 Y2 Fe1 Cu3 Bi1 O12",
"formula_reduced": "Sr3Y2FeCu3BiO12",
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"energy": -154.03330461,
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"spacegroup": 38
},
{
"id": "mp-1217613",
"created_at": "2022-09-04T14:40:39.092838Z",
"structure_string": "Ti4 H2 C2 Se8 Cl32 O10\n1.0\n8.887280 0.000000 0.000000\n0.000000 13.223764 0.000000\n0.000000 11.565401 14.100117\nTi H C Se Cl O\n4 2 2 8 32 10\ndirect\n0.996932 0.388869 0.724506 Ti\n0.002539 0.610243 0.275333 Ti\n0.997461 0.610243 0.775333 Ti\n0.003068 0.388869 0.224506 Ti\n0.864778 0.923073 0.767094 H\n0.135222 0.923073 0.267094 H\n0.769646 0.984161 0.753589 C\n0.230354 0.984161 0.253589 C\n0.167424 0.330979 0.588677 Se\n0.832214 0.668774 0.411575 Se\n0.167786 0.668774 0.911575 Se\n0.832576 0.330979 0.088677 Se\n0.265684 0.250602 0.888240 Se\n0.734070 0.749485 0.111612 Se\n0.265930 0.749485 0.611612 Se\n0.734316 0.250602 0.388240 Se\n0.676834 0.064131 0.649062 Cl\n0.322047 0.953736 0.347350 Cl\n0.677953 0.953736 0.847350 Cl\n0.323166 0.064131 0.149062 Cl\n0.487943 0.323676 0.888368 Cl\n0.512157 0.675683 0.112244 Cl\n0.487843 0.675683 0.612244 Cl\n0.512057 0.323676 0.388368 Cl\n0.769962 0.411890 0.660067 Cl\n0.229675 0.588575 0.339760 Cl\n0.770325 0.588575 0.839760 Cl\n0.230038 0.411890 0.160067 Cl\n0.948414 0.195324 0.874698 Cl\n0.051646 0.805031 0.125485 Cl\n0.948354 0.805031 0.625485 Cl\n0.051586 0.195324 0.374698 Cl\n0.170010 0.151393 0.604178 Cl\n0.830217 0.848271 0.396417 Cl\n0.169783 0.848271 0.896417 Cl\n0.829990 0.151393 0.104178 Cl\n0.407341 0.328468 0.621211 Cl\n0.592471 0.671960 0.378307 Cl\n0.407529 0.671960 0.878307 Cl\n0.592659 0.328468 0.121211 Cl\n0.111402 0.564837 0.570942 Cl\n0.888008 0.435952 0.428764 Cl\n0.111992 0.435952 0.928764 Cl\n0.888598 0.564837 0.070942 Cl\n0.349079 0.081177 0.902204 Cl\n0.649427 0.918693 0.097892 Cl\n0.350573 0.918693 0.597892 Cl\n0.650921 0.081177 0.402204 Cl\n0.223981 0.362848 0.772815 O\n0.776411 0.637599 0.227098 O\n0.223589 0.637599 0.727098 O\n0.776019 0.362848 0.272815 O\n0.075720 0.271613 0.689235 O\n0.925300 0.729106 0.311181 O\n0.074700 0.729106 0.811181 O\n0.924280 0.271613 0.189235 O\n0.966526 0.499950 0.749896 O\n0.033474 0.499950 0.249896 O\n",
"nsites": 58,
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"elements": [
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"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.1481342911880543,
"density_atomic": 0.03500107024084794,
"volume": 1657.0921860643905,
"volume_molar": 17.205590339268742,
"formula_full": "Ti4 H2 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2HCSe4Cl16O5",
"formula_anonymous": "ABC2D4E5F16",
"energy": -268.29145267,
"energy_per_atom": -4.625714701206896,
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"updated_at": "2021-11-28T01:35:04.244000Z",
"spacegroup": 7
},
{
"id": "mp-1220230",
"created_at": "2022-09-04T14:44:23.064217Z",
"structure_string": "Rb4 Mn2 P4 H6 O16 F4\n1.0\n8.105605 0.000000 0.000000\n0.000000 7.524652 0.000000\n0.000000 3.639817 7.840467\nRb Mn P H O F\n4 2 4 6 16 4\ndirect\n0.666246 0.863077 0.439846 Rb\n0.166246 0.136923 0.560154 Rb\n0.338321 0.130956 0.054560 Rb\n0.838321 0.869044 0.945440 Rb\n0.497668 0.499402 0.252943 Mn\n0.997668 0.500598 0.747057 Mn\n0.861306 0.325265 0.133018 P\n0.361306 0.674735 0.866982 P\n0.132695 0.688177 0.360396 P\n0.632695 0.311823 0.639604 P\n0.715100 0.286520 0.937944 H\n0.215100 0.713480 0.062056 H\n0.288101 0.710909 0.556270 H\n0.788101 0.289091 0.443730 H\n0.997814 0.025938 0.248695 H\n0.497814 0.974062 0.751305 H\n0.735499 0.208973 0.067656 O\n0.235499 0.791027 0.932344 O\n0.264861 0.794987 0.431439 O\n0.764861 0.205013 0.568561 O\n0.547744 0.474958 0.483106 O\n0.047744 0.525042 0.516894 O\n0.450665 0.519399 0.022865 O\n0.950665 0.480601 0.977135 O\n0.982293 0.166652 0.256653 O\n0.482293 0.833348 0.743347 O\n0.015616 0.849197 0.244571 O\n0.515616 0.150803 0.755429 O\n0.774820 0.421623 0.235104 O\n0.274820 0.578377 0.764896 O\n0.222708 0.592897 0.257151 O\n0.722708 0.407103 0.742849 O\n0.553204 0.767188 0.165632 F\n0.053204 0.232812 0.834368 F\n0.444338 0.231791 0.337093 F\n0.944338 0.768209 0.662907 F\n",
"nsites": 36,
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"elements": [
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"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-P-Rb",
"density": 3.1726822064968236,
"density_atomic": 0.07528157802425912,
"volume": 478.2046410929268,
"volume_molar": 7.999487946519126,
"formula_full": "Rb4 Mn2 P4 H6 O16 F4",
"formula_reduced": "Rb2MnP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -236.23601177,
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"updated_at": "2021-11-28T01:36:36.430000Z",
"spacegroup": 4
},
{
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{
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{
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"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
}
]
}