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{
"id": "mp-693132",
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"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n10.122744 0.000000 0.000000\n0.000000 8.815659 0.000000\n0.000000 0.076772 9.229722\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.085097 0.918765 0.525791 Zn\n0.693923 0.572757 0.181475 Zn\n0.193923 0.427243 0.818525 Zn\n0.585097 0.081235 0.474209 Zn\n0.348868 0.865476 0.067174 Ga\n0.835994 0.583174 0.665787 Ga\n0.335994 0.416826 0.334213 Ga\n0.848868 0.134524 0.932826 Ga\n0.811838 0.932334 0.643764 P\n0.642416 0.936823 0.166473 P\n0.112096 0.567544 0.510713 P\n0.422779 0.530278 0.021773 P\n0.612096 0.432456 0.489287 P\n0.922779 0.469722 0.978227 P\n0.311838 0.067666 0.356236 P\n0.142416 0.063177 0.833527 P\n0.376469 0.846908 0.609823 H\n0.094266 0.874138 0.069484 H\n0.532264 0.798277 0.642880 H\n0.828191 0.862592 0.050820 H\n0.410961 0.734850 0.756249 H\n0.149226 0.767547 0.207034 H\n0.424004 0.663854 0.587856 H\n0.134072 0.692648 0.043373 H\n0.924004 0.336146 0.412144 H\n0.634072 0.307352 0.956627 H\n0.910961 0.265150 0.243751 H\n0.649226 0.232453 0.792966 H\n0.032264 0.201723 0.357120 H\n0.328191 0.137408 0.949180 H\n0.876469 0.153092 0.390177 H\n0.594266 0.125862 0.930516 H\n0.434921 0.760246 0.649508 N\n0.160189 0.790170 0.098003 N\n0.934921 0.239754 0.350492 N\n0.660189 0.209830 0.901997 N\n0.893251 0.949383 0.503584 O\n0.534745 0.948203 0.047884 O\n0.662608 0.933210 0.610650 O\n0.785978 0.961271 0.068926 O\n0.147020 0.930532 0.730408 O\n0.350809 0.933915 0.257393 O\n0.847568 0.781468 0.726349 O\n0.656148 0.782220 0.236610 O\n0.125459 0.723559 0.437058 O\n0.397594 0.694046 0.955072 O\n0.667229 0.555543 0.594600 O\n0.185136 0.565101 0.655764 O\n0.860207 0.590486 0.075241 O\n0.356235 0.541361 0.174659 O\n0.961822 0.522162 0.530055 O\n0.570616 0.496383 0.034942 O\n0.461822 0.477838 0.469945 O\n0.070616 0.503617 0.965058 O\n0.685136 0.434899 0.344236 O\n0.167229 0.444457 0.405400 O\n0.856235 0.458639 0.825341 O\n0.360207 0.409514 0.924759 O\n0.625459 0.276441 0.562942 O\n0.897594 0.305954 0.044928 O\n0.347568 0.218532 0.273651 O\n0.156148 0.217780 0.763390 O\n0.647020 0.069468 0.269592 O\n0.850809 0.066085 0.742607 O\n0.162608 0.066790 0.389350 O\n0.285978 0.038729 0.931074 O\n0.393251 0.050617 0.496416 O\n0.034745 0.051797 0.952116 O\n",
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"elements": [
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],
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"volume": 823.6480165145011,
"volume_molar": 7.294300429625191,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -437.9026353,
"energy_per_atom": -6.439744636764706,
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"band_gap": 3.615,
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"is_magnetic": false,
"total_magnetization": 8.53e-05,
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"updated_at": "2021-11-28T01:36:55.323000Z",
"spacegroup": 4
},
{
"id": "mp-1232990",
"created_at": "2022-09-04T14:45:13.468395Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.029052 3.318053 -1.780177\n4.578368 -4.415687 -2.468214\n0.493659 -0.827690 -7.978234\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.437928 0.534826 0.519817 K\n0.191175 0.195139 0.041899 Li\n0.942915 0.551750 0.043742 Ni\n0.541119 0.908977 0.989895 Ni\n0.696196 0.698585 0.782828 H\n0.285585 0.324231 0.234983 H\n0.446927 0.508467 0.019729 H\n0.882441 0.917864 0.282904 Se\n0.113105 0.055234 0.713663 Se\n0.810038 0.764868 0.523944 O\n0.230701 0.200540 0.481571 O\n0.219534 0.875335 0.220834 O\n0.849745 0.218954 0.196763 O\n0.800752 0.132353 0.779733 O\n0.161118 0.779964 0.782946 O\n0.643443 0.651596 0.924313 O\n0.290944 0.405746 0.094384 O\n0.774873 0.747570 0.172488 O\n0.279225 0.125766 0.824563 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.169900432936717,
"density_atomic": 0.07488215587354427,
"volume": 253.73201102924799,
"volume_molar": 8.042157293347389,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -105.55303216,
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},
{
"id": "mp-1195533",
"created_at": "2022-09-04T14:45:10.966820Z",
"structure_string": "Li2 Al2 C32 Cl24 O8 F48\n1.0\n13.832838 0.000000 0.000000\n0.000000 10.889578 0.000000\n0.000000 0.554964 11.979067\nLi Al C Cl O F\n2 2 32 24 8 48\ndirect\n0.633733 0.454976 0.660544 Li\n0.133733 0.545024 0.339456 Li\n0.463002 0.322130 0.679562 Al\n0.963002 0.677870 0.320438 Al\n0.467289 0.607215 0.677410 C\n0.967289 0.392785 0.322590 C\n0.496342 0.641857 0.802319 C\n0.996342 0.358143 0.197681 C\n0.528766 0.687102 0.586665 C\n0.028766 0.312898 0.413335 C\n0.356992 0.639061 0.653412 C\n0.856992 0.360939 0.346588 C\n0.281820 0.221058 0.786861 C\n0.781820 0.778942 0.213139 C\n0.233137 0.266104 0.900852 C\n0.733137 0.733896 0.099148 C\n0.211746 0.249666 0.683051 C\n0.711746 0.750334 0.316949 C\n0.297394 0.075443 0.795657 C\n0.797394 0.924557 0.204343 C\n0.640569 0.209174 0.798060 C\n0.140569 0.790826 0.201940 C\n0.749655 0.262125 0.810217 C\n0.249655 0.737875 0.189783 C\n0.595033 0.183433 0.918971 C\n0.095033 0.816567 0.081029 C\n0.643448 0.080767 0.739019 C\n0.143448 0.919233 0.260981 C\n0.462311 0.265998 0.434161 C\n0.962311 0.734002 0.565839 C\n0.495423 0.132364 0.393541 C\n0.995423 0.867636 0.606459 C\n0.540286 0.368396 0.398840 C\n0.040286 0.631604 0.601160 C\n0.363117 0.305485 0.373276 C\n0.863117 0.694515 0.626724 C\n0.626397 0.636338 0.812749 Cl\n0.126397 0.363662 0.187251 Cl\n0.455477 0.787977 0.838643 Cl\n0.955477 0.212023 0.161357 Cl\n0.450315 0.529194 0.899014 Cl\n0.950315 0.470806 0.100986 Cl\n0.785951 0.330205 0.676289 Cl\n0.285951 0.669795 0.323711 Cl\n0.754410 0.380624 0.906816 Cl\n0.254410 0.619376 0.093184 Cl\n0.836215 0.149283 0.849461 Cl\n0.336215 0.850717 0.150539 Cl\n0.424287 0.016283 0.461349 Cl\n0.924287 0.983717 0.538651 Cl\n0.484642 0.119720 0.245693 Cl\n0.984642 0.880280 0.754307 Cl\n0.617643 0.105459 0.430841 Cl\n0.117643 0.894541 0.569159 Cl\n0.322330 0.268760 0.008201 Cl\n0.822330 0.731240 0.991799 Cl\n0.187231 0.418254 0.880694 Cl\n0.687231 0.581746 0.119306 Cl\n0.136579 0.169629 0.947717 Cl\n0.636579 0.830371 0.052283 Cl\n0.584258 0.293358 0.737275 O\n0.084258 0.706642 0.262725 O\n0.487792 0.485726 0.661416 O\n0.987792 0.514274 0.338584 O\n0.368160 0.279124 0.769050 O\n0.868160 0.720876 0.230950 O\n0.449787 0.263228 0.546435 O\n0.949787 0.736772 0.453565 O\n0.614960 0.627009 0.567784 F\n0.114960 0.372991 0.432216 F\n0.550985 0.801038 0.616598 F\n0.050985 0.198962 0.383402 F\n0.483337 0.697062 0.487172 F\n0.983337 0.302938 0.512828 F\n0.343494 0.760406 0.625781 F\n0.843494 0.239594 0.374219 F\n0.326059 0.574217 0.566515 F\n0.826059 0.425783 0.433485 F\n0.299271 0.609868 0.741253 F\n0.799271 0.390132 0.258747 F\n0.611786 0.372139 0.478947 F\n0.111786 0.627861 0.521053 F\n0.498849 0.481192 0.394736 F\n0.998849 0.518808 0.605264 F\n0.584736 0.353669 0.300455 F\n0.084736 0.646331 0.699545 F\n0.376367 0.354661 0.267583 F\n0.876367 0.645339 0.732417 F\n0.318648 0.393160 0.431700 F\n0.818648 0.606840 0.568300 F\n0.300264 0.211161 0.366806 F\n0.800264 0.788839 0.633194 F\n0.235741 0.178159 0.597199 F\n0.735741 0.821841 0.402801 F\n0.222603 0.368018 0.644825 F\n0.722603 0.631982 0.355175 F\n0.116734 0.230928 0.705027 F\n0.616734 0.769072 0.294973 F\n0.215759 0.011362 0.775243 F\n0.715759 0.988638 0.224757 F\n0.364261 0.044046 0.719549 F\n0.864261 0.955954 0.280451 F\n0.330675 0.034880 0.897405 F\n0.830675 0.965120 0.102595 F\n0.659251 0.135137 0.994032 F\n0.159251 0.864863 0.005968 F\n0.520135 0.102755 0.913748 F\n0.020135 0.897245 0.086252 F\n0.558888 0.287586 0.959672 F\n0.058888 0.712414 0.040328 F\n0.555318 0.059439 0.694688 F\n0.055318 0.940561 0.305312 F\n0.708873 0.079911 0.655111 F\n0.208873 0.920089 0.344889 F\n0.664672 0.984735 0.810906 F\n0.164672 0.015265 0.189094 F\n",
"nsites": 116,
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"elements": [
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"C",
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],
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"density": 2.1561152884114954,
"density_atomic": 0.06428544497927106,
"volume": 1804.4520036752388,
"volume_molar": 9.367813759307177,
"formula_full": "Li2 Al2 C32 Cl24 O8 F48",
"formula_reduced": "LiAlC16Cl12(OF6)4",
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"energy": -637.86338228,
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"updated_at": "2021-11-28T01:36:53.608000Z",
"spacegroup": 4
},
{
"id": "mp-771298",
"created_at": "2022-09-04T14:39:48.386835Z",
"structure_string": "Li4 V3 Cr2 Co1 P6 O24\n1.0\n8.472117 -0.251812 -0.069134\n4.423069 -7.743449 -0.049304\n4.331776 -2.692362 -7.416499\nLi V Cr Co P O\n4 3 2 1 6 24\ndirect\n0.247500 0.859594 0.643325 Li\n0.746478 0.151973 0.338098 Li\n0.732195 0.768216 0.152168 Li\n0.732542 0.347377 0.772782 Li\n0.068566 0.643680 0.646045 V\n0.436159 0.853801 0.855263 V\n0.944152 0.351725 0.349526 V\n0.002713 0.995876 0.005987 Cr\n0.500206 0.496722 0.496955 Cr\n0.543084 0.151686 0.154526 Co\n0.263933 0.253476 0.548896 P\n0.251104 0.943096 0.245225 P\n0.242397 0.559768 0.950003 P\n0.760464 0.451583 0.035994 P\n0.764132 0.040103 0.748582 P\n0.726558 0.750671 0.464925 P\n0.062448 0.097664 0.303491 O\n0.055820 0.537808 0.100619 O\n0.077014 0.312284 0.516057 O\n0.252738 0.090474 0.734927 O\n0.453524 0.199650 0.395618 O\n0.271172 0.412494 0.575026 O\n0.235603 0.921241 0.090983 O\n0.269648 0.754254 0.410773 O\n0.574796 0.605260 0.991957 O\n0.261933 0.588025 0.755075 O\n0.782572 0.256678 0.052379 O\n0.597746 0.978525 0.814349 O\n0.440362 0.973385 0.184049 O\n0.224505 0.760212 0.920306 O\n0.735520 0.429155 0.228803 O\n0.433134 0.400406 0.980217 O\n0.726784 0.238770 0.601240 O\n0.782148 0.059258 0.904131 O\n0.716218 0.596170 0.433861 O\n0.532652 0.810340 0.611832 O\n0.751734 0.905908 0.274566 O\n0.898527 0.683781 0.524267 O\n0.940621 0.495048 0.888984 O\n0.960597 0.896863 0.675187 O\n",
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"formula_full": "Li4 V3 Cr2 Co1 P6 O24",
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{
"id": "mp-1179966",
"created_at": "2022-09-04T14:39:48.287205Z",
"structure_string": "Sb8 Te12 W4 C16 O16 F48\n1.0\n11.421428 0.000000 0.000000\n0.000000 11.477615 0.000000\n0.000000 0.000000 18.595454\nSb Te W C O F\n8 12 4 16 16 48\ndirect\n0.250000 0.650868 0.935602 Sb\n0.750000 0.349132 0.064398 Sb\n0.750000 0.514494 0.755428 Sb\n0.250000 0.150868 0.564398 Sb\n0.750000 0.849132 0.435602 Sb\n0.250000 0.985506 0.255428 Sb\n0.750000 0.014494 0.744572 Sb\n0.250000 0.485506 0.244572 Sb\n0.250000 0.526349 0.533652 Te\n0.750000 0.473651 0.466348 Te\n0.409417 0.750212 0.685782 Te\n0.590583 0.249788 0.314218 Te\n0.909417 0.249788 0.314218 Te\n0.750000 0.973651 0.033652 Te\n0.409417 0.250212 0.814218 Te\n0.909417 0.749788 0.185782 Te\n0.590583 0.749788 0.185782 Te\n0.090583 0.750212 0.685782 Te\n0.090583 0.250212 0.814218 Te\n0.250000 0.026349 0.966348 Te\n0.750000 0.131179 0.454361 W\n0.750000 0.631179 0.045639 W\n0.250000 0.368821 0.954361 W\n0.250000 0.868821 0.545639 W\n0.439794 0.863815 0.546517 C\n0.750000 0.304943 0.503539 C\n0.250000 0.704293 0.425175 C\n0.560206 0.636185 0.046517 C\n0.060206 0.363815 0.953483 C\n0.750000 0.804943 0.996461 C\n0.439794 0.363815 0.953483 C\n0.939794 0.136185 0.453483 C\n0.750000 0.795707 0.925175 C\n0.250000 0.195057 0.003539 C\n0.250000 0.695057 0.496461 C\n0.750000 0.295707 0.574825 C\n0.560206 0.136185 0.453483 C\n0.060206 0.863815 0.546517 C\n0.939794 0.636185 0.046517 C\n0.250000 0.204293 0.074825 C\n0.750000 0.660014 0.160242 O\n0.250000 0.839986 0.660242 O\n0.037337 0.631831 0.028524 O\n0.962663 0.368169 0.971476 O\n0.250000 0.719105 0.363095 O\n0.037337 0.131831 0.471476 O\n0.250000 0.339986 0.839758 O\n0.750000 0.160014 0.339758 O\n0.750000 0.280895 0.636905 O\n0.537337 0.368169 0.971476 O\n0.537337 0.868169 0.528524 O\n0.750000 0.780895 0.863095 O\n0.462663 0.631831 0.028524 O\n0.462663 0.131831 0.471476 O\n0.962663 0.868169 0.528524 O\n0.250000 0.219105 0.136905 O\n0.125555 0.870056 0.255232 F\n0.250000 0.449372 0.053045 F\n0.374445 0.870056 0.255232 F\n0.877206 0.517400 0.528628 F\n0.517492 0.378718 0.788538 F\n0.250000 0.949372 0.446955 F\n0.371890 0.233030 0.614146 F\n0.874445 0.129944 0.744768 F\n0.482508 0.121282 0.288538 F\n0.128110 0.733030 0.885854 F\n0.622794 0.517400 0.528628 F\n0.377206 0.482600 0.471372 F\n0.750000 0.239010 0.987367 F\n0.750000 0.739010 0.512633 F\n0.982508 0.878718 0.711462 F\n0.750000 0.018141 0.847913 F\n0.750000 0.050628 0.553045 F\n0.125555 0.370056 0.244768 F\n0.517492 0.878718 0.711462 F\n0.371890 0.733030 0.885854 F\n0.628110 0.766970 0.385854 F\n0.377206 0.982600 0.028628 F\n0.122794 0.482600 0.471372 F\n0.250000 0.481859 0.347913 F\n0.017492 0.621282 0.211462 F\n0.622794 0.017400 0.971372 F\n0.482508 0.621282 0.211462 F\n0.750000 0.889822 0.146143 F\n0.625555 0.629944 0.755232 F\n0.877206 0.017400 0.971372 F\n0.122794 0.982600 0.028628 F\n0.750000 0.389822 0.353857 F\n0.750000 0.550628 0.946955 F\n0.250000 0.981859 0.152087 F\n0.625555 0.129944 0.744768 F\n0.250000 0.110178 0.853857 F\n0.871890 0.266970 0.114146 F\n0.874445 0.629944 0.755232 F\n0.250000 0.610178 0.646143 F\n0.982508 0.378718 0.788538 F\n0.871890 0.766970 0.385854 F\n0.750000 0.518141 0.652087 F\n0.628110 0.266970 0.114146 F\n0.374445 0.370056 0.244768 F\n0.128110 0.233030 0.614146 F\n0.250000 0.260990 0.487367 F\n0.017492 0.121282 0.288538 F\n0.250000 0.760990 0.012633 F\n",
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"id": "mp-722344",
"created_at": "2022-09-04T14:39:47.904411Z",
"structure_string": "K1 Ca4 B22 H18 Cl1 O46\n1.0\n6.631918 0.000000 0.000000\n-3.260104 5.786793 0.000000\n-0.299186 -2.813306 24.085400\nK Ca B H Cl O\n1 4 22 18 1 46\ndirect\n0.977461 0.960161 0.975977 K\n0.191013 0.347878 0.835672 Ca\n0.278797 0.609118 0.419842 Ca\n0.502759 0.977690 0.093735 Ca\n0.806370 0.656573 0.510580 Ca\n0.960056 0.919057 0.388113 B\n0.011068 0.894200 0.110278 B\n0.697319 0.097364 0.400265 B\n0.607303 0.571749 0.083306 B\n0.233516 0.160186 0.528614 B\n0.599501 0.842686 0.839226 B\n0.761228 0.441539 0.734610 B\n0.290781 0.940264 0.845749 B\n0.775629 0.492936 0.387225 B\n0.839482 0.666294 0.299096 B\n0.428220 0.827820 0.630580 B\n0.920059 0.249393 0.520137 B\n0.124480 0.180115 0.195713 B\n0.502684 0.994315 0.541771 B\n0.862813 0.665629 0.828721 B\n0.389541 0.195431 0.409352 B\n0.164559 0.252350 0.713771 B\n0.680532 0.235596 0.819699 B\n0.188940 0.315659 0.102401 B\n0.544964 0.016005 0.217091 B\n0.319831 0.568822 0.542496 B\n0.920107 0.480284 0.089095 B\n0.997992 0.913417 0.743477 H\n0.375252 0.648792 0.188058 H\n0.697737 0.364719 0.208781 H\n0.521035 0.994415 0.711320 H\n0.069907 0.101203 0.275915 H\n0.680999 0.284086 0.654416 H\n0.323601 0.609445 0.719748 H\n0.197739 0.345039 0.637519 H\n0.902532 0.754492 0.218598 H\n0.600972 0.188815 0.292388 H\n0.229985 0.477560 0.295088 H\n0.360416 0.755576 0.308432 H\n0.431985 0.422072 0.940104 H\n0.304407 0.563475 0.950714 H\n0.774172 0.423752 0.921749 H\n0.664646 0.317137 0.976246 H\n0.815966 0.638813 0.634837 H\n0.951937 0.906952 0.623449 H\n0.469203 0.932898 0.979289 Cl\n0.859174 0.459287 0.846418 O\n0.177863 0.093796 0.085070 O\n0.965912 0.301831 0.084191 O\n0.955608 0.720569 0.412743 O\n0.082347 0.475974 0.512669 O\n0.394052 0.391293 0.531860 O\n0.856123 0.325554 0.397325 O\n0.090165 0.087414 0.749679 O\n0.165005 0.142414 0.409837 O\n0.459030 0.028588 0.401669 O\n0.681371 0.407958 0.083282 O\n0.755710 0.066883 0.831999 O\n0.960944 0.887198 0.326592 O\n0.218742 0.364058 0.164922 O\n0.469133 0.815980 0.181922 O\n0.768113 0.805134 0.086992 O\n0.279412 0.982877 0.525932 O\n0.648560 0.669633 0.844616 O\n0.724733 0.474457 0.327607 O\n0.556030 0.429223 0.417203 O\n0.380151 0.510929 0.078991 O\n0.484925 0.772262 0.517210 O\n0.994294 0.089758 0.527252 O\n0.362702 0.774581 0.842357 O\n0.078568 0.711968 0.098910 O\n0.630358 0.205864 0.187398 O\n0.745888 0.923708 0.403724 O\n0.021484 0.951713 0.172221 O\n0.435285 0.840814 0.687747 O\n0.446998 0.167764 0.840403 O\n0.066442 0.882541 0.854218 O\n0.865817 0.654273 0.766087 O\n0.664698 0.235382 0.757859 O\n0.304134 0.607969 0.602147 O\n0.135168 0.231913 0.252762 O\n0.754020 0.437415 0.677377 O\n0.695593 0.196453 0.520316 O\n0.264627 0.473201 0.742068 O\n0.274967 0.609019 0.324890 O\n0.140405 0.203989 0.657168 O\n0.823623 0.623641 0.242066 O\n0.536387 0.022891 0.603391 O\n0.277627 0.409857 0.933625 O\n0.725274 0.461015 0.957851 O\n0.536329 0.026875 0.273715 O\n0.851212 0.746213 0.605872 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"K",
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-K-O",
"density": 2.2039371515328114,
"density_atomic": 0.09953065654150685,
"volume": 924.3383214460524,
"volume_molar": 6.050538566967668,
"formula_full": "K1 Ca4 B22 H18 Cl1 O46",
"formula_reduced": "KCa4B22H18ClO46",
"formula_anonymous": "ABC4D18E22F46",
"energy": -674.4951327,
"energy_per_atom": -7.331468833695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.2791327,
"band_gap": 5.5101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.230000Z",
"spacegroup": 1
}
]
}