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{
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"results": [
{
"id": "mp-1210862",
"created_at": "2022-09-04T14:41:45.640764Z",
"structure_string": "Na4 Ca10 Ti2 Si8 O32 F4\n1.0\n5.726501 0.000000 0.000000\n0.000000 7.420623 0.000000\n0.000000 3.686528 18.770745\nNa Ca Ti Si O F\n4 10 2 8 32 4\ndirect\n0.838891 0.504160 0.250741 Na\n0.338891 0.495840 0.749259 Na\n0.836443 0.991951 0.256026 Na\n0.336443 0.008049 0.743974 Na\n0.186089 0.346698 0.561700 Ca\n0.686089 0.653302 0.438300 Ca\n0.003068 0.340763 0.059872 Ca\n0.503068 0.659237 0.940128 Ca\n0.996983 0.846935 0.056143 Ca\n0.496983 0.153065 0.943857 Ca\n0.336545 0.247567 0.249710 Ca\n0.836545 0.752433 0.750290 Ca\n0.183550 0.844500 0.558061 Ca\n0.683550 0.155500 0.441939 Ca\n0.371787 0.744759 0.259444 Ti\n0.871787 0.255241 0.740556 Ti\n0.187750 0.395782 0.389904 Si\n0.687750 0.604218 0.610096 Si\n0.192119 0.957718 0.391858 Si\n0.692119 0.042282 0.608142 Si\n0.491394 0.099234 0.111517 Si\n0.991394 0.900766 0.888483 Si\n0.486407 0.539716 0.108125 Si\n0.986407 0.460284 0.891875 Si\n0.200815 0.186867 0.369234 O\n0.700815 0.813133 0.630766 O\n0.407215 0.413475 0.441520 O\n0.907215 0.586525 0.558480 O\n0.417617 0.894223 0.441845 O\n0.917617 0.105777 0.558155 O\n0.465058 0.587184 0.188686 O\n0.965058 0.412816 0.811314 O\n0.077116 0.761677 0.184303 O\n0.577116 0.238323 0.815697 O\n0.199714 0.909038 0.311139 O\n0.699714 0.090962 0.688861 O\n0.732581 0.595391 0.068175 O\n0.232581 0.404609 0.931825 O\n0.207372 0.519946 0.309055 O\n0.707372 0.480054 0.690945 O\n0.628992 0.717549 0.309296 O\n0.128992 0.282451 0.690704 O\n0.469690 0.310599 0.129840 O\n0.969690 0.689401 0.870160 O\n0.267178 0.605471 0.055641 O\n0.767178 0.394529 0.944359 O\n0.240484 0.916957 0.926750 O\n0.740484 0.083043 0.073250 O\n0.475008 0.977957 0.192898 O\n0.975008 0.022043 0.807102 O\n0.951343 0.901781 0.434747 O\n0.451343 0.098219 0.565253 O\n0.274201 0.081578 0.058886 O\n0.774201 0.918422 0.941114 O\n0.439856 0.585843 0.571893 O\n0.939856 0.414157 0.428107 O\n0.499221 0.724454 0.811490 F\n0.999221 0.275546 0.188510 F\n0.172512 0.782362 0.686816 F\n0.672512 0.217638 0.313184 F\n",
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"elements": [
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"formula_full": "Na4 Ca10 Ti2 Si8 O32 F4",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
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"energy": -444.36537341,
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"updated_at": "2021-11-28T01:35:23.736000Z",
"spacegroup": 4
},
{
"id": "mp-1210589",
"created_at": "2022-09-04T14:39:12.505023Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n5.775717 0.000000 0.000000\n-0.010849 7.453219 0.000000\n-2.001392 -1.904523 9.405601\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.560288 0.588640 0.380634 Na\n0.062320 0.830331 0.384245 Na\n0.845939 0.422731 0.747923 Ca\n0.563440 0.091206 0.390680 Ca\n0.275942 0.241611 0.017528 Ca\n0.281180 0.739997 0.022039 Ca\n0.847455 0.923626 0.747131 Ca\n0.044767 0.342425 0.398619 Ti\n0.318827 0.684095 0.670741 Si\n0.815765 0.548059 0.108378 Si\n0.814896 0.979511 0.099151 Si\n0.311056 0.115469 0.663709 Si\n0.992112 0.477334 0.001329 O\n0.128873 0.186648 0.767144 O\n0.589060 0.171630 0.724323 O\n0.536204 0.000228 0.033384 O\n0.847363 0.775758 0.144518 O\n0.888074 0.118282 0.257265 O\n0.536193 0.491872 0.049218 O\n0.236203 0.164103 0.503775 O\n0.594878 0.670701 0.744477 O\n0.997147 0.993375 0.995438 O\n0.298916 0.279012 0.268598 O\n0.810822 0.352398 0.495219 O\n0.897947 0.501287 0.268777 O\n0.131573 0.667347 0.771831 O\n0.252444 0.545452 0.512777 O\n0.278141 0.887655 0.626044 O\n0.366328 0.822181 0.267071 F\n0.756649 0.874236 0.501935 F\n",
"nsites": 30,
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"elements": [
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],
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"volume": 404.88933669672485,
"volume_molar": 8.127668592702367,
"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
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"energy": -222.55991356,
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"updated_at": "2021-11-28T01:34:38.570000Z",
"spacegroup": 1
},
{
"id": "mp-1221464",
"created_at": "2022-09-04T14:39:05.342729Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n-5.809622 0.000000 0.000000\n-0.005923 -7.440916 0.000000\n1.939382 1.875309 9.406853\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.998457 0.499684 0.000865 Na\n0.778504 0.593326 0.366081 Na\n0.509030 0.763871 0.012528 Ca\n0.497338 0.235523 0.990636 Ca\n0.792899 0.088560 0.360701 Ca\n0.208325 0.909164 0.638770 Ca\n0.210567 0.410045 0.634895 Ca\n0.001829 0.999927 0.996769 Ti\n0.250864 0.352556 0.283059 Si\n0.749198 0.646965 0.716213 Si\n0.249967 0.786225 0.278339 Si\n0.746814 0.214474 0.721130 Si\n0.751427 0.031754 0.105632 O\n0.248437 0.967782 0.896000 O\n0.527901 0.845053 0.320753 O\n0.466823 0.163605 0.674068 O\n0.522809 0.326336 0.355906 O\n0.473622 0.664431 0.645887 O\n0.216977 0.559716 0.245008 O\n0.785605 0.441002 0.757908 O\n0.164450 0.828331 0.116234 O\n0.832326 0.168581 0.882278 O\n0.090086 0.870694 0.389450 O\n0.919609 0.139690 0.613881 O\n0.192703 0.221645 0.123101 O\n0.806312 0.780957 0.876053 O\n0.075184 0.327698 0.387763 O\n0.941606 0.665926 0.620554 O\n0.683669 0.518543 0.104912 F\n0.306661 0.477936 0.884623 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
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],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.860746400602591,
"density_atomic": 0.07377387903841645,
"volume": 406.64799507665884,
"volume_molar": 8.162971553744754,
"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -222.22477457,
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"updated_at": "2021-11-28T01:34:38.639000Z",
"spacegroup": 1
},
{
"id": "mp-1210426",
"created_at": "2022-09-04T14:47:56.121296Z",
"structure_string": "Na8 Ca8 Ti8 Si8 O44 F6\n1.0\n5.121623 5.121606 0.000000\n-5.121623 5.121606 0.000000\n0.000000 2.576913 20.400467\nNa Ca Ti Si O F\n8 8 8 8 44 6\ndirect\n0.445908 0.325506 0.696213 Na\n0.554092 0.674494 0.303787 Na\n0.674494 0.554092 0.803787 Na\n0.325506 0.445908 0.196213 Na\n0.674607 0.044561 0.803975 Na\n0.325393 0.955439 0.196025 Na\n0.955439 0.325393 0.696025 Na\n0.044561 0.674607 0.303975 Na\n0.233535 0.103045 0.566928 Ca\n0.766465 0.896955 0.433072 Ca\n0.896955 0.766465 0.933072 Ca\n0.103045 0.233535 0.066928 Ca\n0.232735 0.613062 0.569545 Ca\n0.767265 0.386938 0.430455 Ca\n0.386938 0.767265 0.930455 Ca\n0.613062 0.232735 0.069545 Ca\n0.451666 0.830212 0.685091 Ti\n0.548334 0.169788 0.314909 Ti\n0.169788 0.548334 0.814909 Ti\n0.830212 0.451666 0.185091 Ti\n0.169821 0.044422 0.815085 Ti\n0.830179 0.955578 0.184915 Ti\n0.955578 0.830179 0.684915 Ti\n0.044422 0.169821 0.315085 Ti\n0.423356 0.271110 0.915734 Si\n0.576644 0.728890 0.084266 Si\n0.728890 0.576644 0.584266 Si\n0.271110 0.423356 0.415734 Si\n0.728729 0.131377 0.583950 Si\n0.271271 0.868623 0.416050 Si\n0.868623 0.271271 0.916050 Si\n0.131377 0.728729 0.083950 Si\n0.529008 0.043673 0.617282 O\n0.470992 0.956327 0.382718 O\n0.956327 0.470992 0.882718 O\n0.043673 0.529008 0.117282 O\n0.747983 0.124359 0.505264 O\n0.252017 0.875641 0.494736 O\n0.875641 0.252017 0.994736 O\n0.124359 0.747983 0.005264 O\n0.529088 0.647546 0.617586 O\n0.470912 0.352454 0.382414 O\n0.352454 0.470912 0.882414 O\n0.647546 0.529088 0.117586 O\n0.002023 0.997977 0.750000 O\n0.997977 0.002023 0.250000 O\n0.212953 0.838890 0.647675 O\n0.787047 0.161110 0.352325 O\n0.161110 0.787047 0.852325 O\n0.838890 0.212953 0.147675 O\n0.623703 0.748356 0.005284 O\n0.376297 0.251644 0.994716 O\n0.251644 0.376297 0.494716 O\n0.748356 0.623703 0.505284 O\n0.371874 0.628126 0.750000 O\n0.628126 0.371874 0.250000 O\n0.650886 0.275458 0.896900 O\n0.349114 0.724542 0.103100 O\n0.724542 0.349114 0.603100 O\n0.275458 0.650886 0.396900 O\n0.371958 0.997988 0.750107 O\n0.628042 0.002012 0.249893 O\n0.002012 0.628042 0.749893 O\n0.997988 0.371958 0.250107 O\n0.696160 0.822497 0.714099 O\n0.303840 0.177503 0.285901 O\n0.177503 0.303840 0.785901 O\n0.822497 0.696160 0.214099 O\n0.352224 0.088053 0.882554 O\n0.647776 0.911947 0.117446 O\n0.911947 0.647776 0.617446 O\n0.088053 0.352224 0.382554 O\n0.912283 0.043408 0.617039 O\n0.087717 0.956592 0.382961 O\n0.956592 0.087717 0.882961 O\n0.043408 0.912283 0.117039 O\n0.687239 0.312761 0.750000 F\n0.312761 0.687239 0.250000 F\n0.659348 0.782573 0.869310 F\n0.340652 0.217427 0.130690 F\n0.217427 0.340652 0.630690 F\n0.782573 0.659348 0.369310 F\n",
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"elements": [
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"density_atomic": 0.0766178524419679,
"volume": 1070.246651224121,
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"formula_full": "Na8 Ca8 Ti8 Si8 O44 F6",
"formula_reduced": "Na4Ca4Ti4Si4O22F3",
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"energy": -622.96423126,
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},
{
"id": "mp-1263670",
"created_at": "2022-09-04T14:43:40.956976Z",
"structure_string": "Na4 Ca8 Ti4 Si8 O32 F4\n1.0\n5.815076 0.025324 0.112108\n0.003661 7.418829 -1.493783\n0.374231 0.014809 19.298549\nNa Ca Ti Si O F\n4 8 4 8 32 4\ndirect\n0.283787 0.710075 0.500387 Na\n0.960666 0.990115 0.998195 Na\n0.985677 0.482790 0.993054 Na\n0.288229 0.199952 0.499978 Na\n0.023633 0.654108 0.324829 Ca\n0.546736 0.318771 0.679328 Ca\n0.731089 0.825973 0.177458 Ca\n0.542838 0.831447 0.673573 Ca\n0.214613 0.642122 0.818662 Ca\n0.724757 0.323568 0.181460 Ca\n0.205454 0.147851 0.822145 Ca\n0.015202 0.140129 0.322713 Ca\n0.788644 0.937105 0.499639 Ti\n0.526377 0.228099 0.976392 Ti\n0.396702 0.750482 0.025313 Ti\n0.788864 0.362890 0.501626 Ti\n0.243587 0.080097 0.152598 Si\n0.516093 0.426680 0.359956 Si\n0.713018 0.895250 0.844367 Si\n0.705760 0.436486 0.853717 Si\n0.030139 0.566600 0.643188 Si\n0.038096 0.041170 0.647406 Si\n0.515096 0.895935 0.354238 Si\n0.244485 0.545612 0.154150 Si\n0.690267 0.770062 0.048322 O\n0.778379 0.576916 0.679670 O\n0.659434 0.413213 0.934506 O\n0.649278 0.258979 0.060748 O\n0.681035 0.022935 0.921711 O\n0.231619 0.212219 0.952754 O\n0.267881 0.906369 0.322655 O\n0.002334 0.590368 0.197334 O\n0.630399 0.249929 0.558446 O\n0.536061 0.982378 0.436834 O\n0.545649 0.427898 0.443758 O\n0.262925 0.384463 0.332397 O\n0.000500 0.078080 0.195161 O\n0.049381 0.037937 0.563701 O\n0.744869 0.379267 0.310147 O\n0.239734 0.964504 0.072828 O\n0.487999 0.883645 0.798278 O\n0.244534 0.584452 0.074715 O\n0.481639 0.082020 0.189920 O\n0.794290 0.076268 0.688249 O\n0.971136 0.892973 0.813320 O\n0.948882 0.762901 0.443015 O\n0.745336 0.889172 0.304772 O\n0.965169 0.395680 0.825690 O\n0.620683 0.822096 0.555882 O\n0.042914 0.481739 0.558452 O\n0.266008 0.096446 0.691184 O\n0.940336 0.188266 0.444879 O\n0.489469 0.388651 0.804832 O\n0.482522 0.578418 0.192073 O\n0.253107 0.543405 0.687298 O\n0.277346 0.709721 0.939962 O\n0.712569 0.678980 0.870163 F\n0.088479 0.795518 0.636495 F\n0.212399 0.303303 0.132305 F\n0.502900 0.664523 0.367172 F\n",
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"volume": 832.361199906215,
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"formula_full": "Na4 Ca8 Ti4 Si8 O32 F4",
"formula_reduced": "NaCa2TiSi2O8F",
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{
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{
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"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n8.963994 -0.618302 0.285893\n-0.553996 10.086787 0.972208\n0.410804 1.028293 10.007834\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.164052 0.534046 0.200748 Na\n0.177177 0.213254 0.355662 Na\n0.424599 0.845191 0.390551 Na\n0.575401 0.154809 0.609449 Na\n0.822823 0.786746 0.644338 Na\n0.835948 0.465954 0.799252 Na\n0.166618 0.515796 0.569796 Ca\n0.149209 0.063052 0.039394 Ca\n0.396980 0.358387 0.977647 Ca\n0.603020 0.641613 0.022353 Ca\n0.850791 0.936948 0.960606 Ca\n0.833382 0.484204 0.430204 Ca\n0.380229 0.851528 0.061219 Zr\n0.450750 0.488331 0.328156 Zr\n0.549250 0.511669 0.671844 Zr\n0.619771 0.148472 0.938781 Zr\n0.751964 0.379478 0.134875 Si\n0.832336 0.945204 0.348224 Si\n0.087246 0.786214 0.849818 Si\n0.949743 0.186481 0.705476 Si\n0.050257 0.813519 0.294524 Si\n0.912754 0.213786 0.150182 Si\n0.167664 0.054796 0.651776 Si\n0.248036 0.620522 0.865125 Si\n0.153366 0.854722 0.975208 O\n0.033584 0.133346 0.572359 O\n0.141010 0.890121 0.701533 O\n0.290927 0.513300 0.771403 O\n0.096175 0.237120 0.135804 O\n0.032874 0.649152 0.337622 O\n0.932420 0.896691 0.193250 O\n0.238287 0.427091 0.400815 O\n0.379674 0.707666 0.930697 O\n0.415794 0.461390 0.144723 O\n0.221081 0.886011 0.234864 O\n0.557283 0.291155 0.795953 O\n0.488481 0.706501 0.580636 O\n0.413894 0.606054 0.505007 O\n0.399167 0.079811 0.018331 O\n0.600833 0.920189 0.981669 O\n0.586106 0.393946 0.494993 O\n0.511519 0.293499 0.419364 O\n0.442717 0.708845 0.204047 O\n0.778919 0.113989 0.765136 O\n0.584206 0.538610 0.855277 O\n0.620326 0.292334 0.069303 O\n0.761713 0.572909 0.599185 O\n0.067580 0.103309 0.806750 O\n0.967126 0.350848 0.662378 O\n0.903825 0.762880 0.864196 O\n0.709073 0.486700 0.228597 O\n0.858990 0.109879 0.298467 O\n0.966416 0.866654 0.427641 O\n0.846634 0.145278 0.024792 O\n0.155038 0.505750 0.996058 F\n0.263526 0.047898 0.499921 F\n0.325730 0.125040 0.698698 F\n0.674270 0.874960 0.301302 F\n0.736474 0.952102 0.500079 F\n0.844962 0.494250 0.003942 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.9113078826358,
"density_atomic": 0.06734737139506128,
"volume": 890.9033679731697,
"volume_molar": 8.941909142487505,
"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
"formula_reduced": "Na3Ca3Zr2Si4(O5F)3",
"formula_anonymous": "A2B3C3D3E4F15",
"energy": -429.03788498,
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"decomposes_to": null,
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"energy_uncorrected": -412.31588498,
"band_gap": 3.0164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.353000Z",
"spacegroup": 2
},
{
"id": "mp-705559",
"created_at": "2022-09-04T14:47:55.117240Z",
"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n9.069849 0.000000 0.000000\n-1.075577 9.754364 0.000000\n-0.369063 -1.114280 9.881797\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.848907 0.490513 0.192395 Na\n0.793805 0.789748 0.371102 Na\n0.555931 0.135244 0.398118 Na\n0.444069 0.864756 0.601882 Na\n0.206195 0.210252 0.628898 Na\n0.151093 0.509487 0.807605 Na\n0.818269 0.414805 0.534704 Ca\n0.851522 0.921066 0.036814 Ca\n0.589157 0.645637 0.962969 Ca\n0.410843 0.354363 0.037031 Ca\n0.148478 0.078934 0.963186 Ca\n0.181731 0.585195 0.465296 Ca\n0.626019 0.139080 0.066228 Zr\n0.547132 0.507512 0.328767 Zr\n0.452868 0.492488 0.671233 Zr\n0.373981 0.860920 0.933772 Zr\n0.246617 0.609109 0.142380 Si\n0.168360 0.039452 0.343381 Si\n0.911372 0.221399 0.840062 Si\n0.058527 0.833702 0.708630 Si\n0.941473 0.166298 0.291370 Si\n0.088628 0.778601 0.159938 Si\n0.831640 0.960548 0.656619 Si\n0.753383 0.390891 0.857620 Si\n0.855867 0.143003 0.972481 O\n0.964487 0.885727 0.573658 O\n0.847839 0.128513 0.695813 O\n0.701216 0.486243 0.744827 O\n0.909074 0.751855 0.161751 O\n0.931979 0.328266 0.331976 O\n0.069168 0.094504 0.192250 O\n0.755383 0.556149 0.399846 O\n0.630661 0.301251 0.938704 O\n0.585386 0.535659 0.141502 O\n0.781625 0.079594 0.229523 O\n0.436019 0.725851 0.790758 O\n0.489327 0.280480 0.602152 O\n0.562607 0.366908 0.501942 O\n0.598596 0.910064 0.010406 O\n0.401404 0.089936 0.989594 O\n0.437393 0.633092 0.498058 O\n0.510673 0.719520 0.397848 O\n0.563981 0.274149 0.209242 O\n0.218375 0.920406 0.770477 O\n0.414614 0.464341 0.858498 O\n0.369339 0.698749 0.061296 O\n0.244617 0.443851 0.600154 O\n0.930832 0.905496 0.807750 O\n0.068021 0.671734 0.668024 O\n0.090926 0.248145 0.838249 O\n0.298784 0.513757 0.255173 O\n0.152161 0.871487 0.304187 O\n0.035513 0.114273 0.426342 O\n0.144133 0.856997 0.027519 O\n0.837888 0.517599 0.971363 F\n0.729699 0.974908 0.506389 F\n0.676279 0.884523 0.709587 F\n0.323721 0.115477 0.290413 F\n0.270301 0.025092 0.493611 F\n0.162112 0.482401 0.028637 F\n",
"nsites": 60,
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"elements": [
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"Ca",
"Zr",
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"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.966769422980509,
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"volume": 874.2485943654378,
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"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
"formula_reduced": "Na3Ca3Zr2Si4(O5F)3",
"formula_anonymous": "A2B3C3D3E4F15",
"energy": -428.13225355,
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"formation_energy": null,
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"total_magnetization": 2.54e-05,
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"updated_at": "2021-11-28T01:38:11.132000Z",
"spacegroup": 2
},
{
"id": "mp-745173",
"created_at": "2022-09-04T14:47:14.896192Z",
"structure_string": "Na3 Cd4 P6 H10 Cl3 O24\n1.0\n9.322484 0.000000 0.000000\n4.106354 8.468955 0.000000\n2.263791 3.996501 9.391788\nNa Cd P H Cl O\n3 4 6 10 3 24\ndirect\n0.980383 0.791190 0.795373 Na\n0.949975 0.798827 0.406451 Na\n0.960168 0.222169 0.504232 Na\n0.251485 0.001996 0.099680 Cd\n0.767719 0.510124 0.740710 Cd\n0.751044 0.286016 0.153283 Cd\n0.301229 0.979832 0.757907 Cd\n0.623173 0.006603 0.177142 P\n0.819786 0.747111 0.141964 P\n0.292630 0.748030 0.621758 P\n0.403583 0.630581 0.166158 P\n0.272152 0.486163 0.147032 P\n0.627846 0.052212 0.590866 P\n0.795263 0.563862 0.960456 H\n0.567666 0.981761 0.443481 H\n0.754814 0.629609 0.246366 H\n0.662264 0.485345 0.551247 H\n0.376658 0.623820 0.843389 H\n0.156352 0.334512 0.879524 H\n0.384920 0.716721 0.420593 H\n0.452541 0.263409 0.653729 H\n0.386990 0.313279 0.204609 H\n0.283001 0.340525 0.950780 H\n0.139429 0.420111 0.591422 Cl\n0.056737 0.061909 0.914401 Cl\n0.020818 0.108745 0.271059 Cl\n0.819614 0.751912 0.645788 O\n0.728690 0.141258 0.487808 O\n0.826105 0.743585 0.999550 O\n0.672360 0.949016 0.327137 O\n0.942856 0.767432 0.196139 O\n0.405362 0.771228 0.015428 O\n0.721681 0.873614 0.717577 O\n0.167143 0.239691 0.584885 O\n0.425836 0.717133 0.502237 O\n0.421663 0.680396 0.746507 O\n0.152157 0.723406 0.556061 O\n0.821698 0.456109 0.950490 O\n0.188639 0.928745 0.618818 O\n0.263375 0.535556 0.986890 O\n0.564649 0.483672 0.222029 O\n0.317465 0.719332 0.272300 O\n0.126871 0.483049 0.244108 O\n0.213328 0.606304 0.709856 O\n0.659832 0.158805 0.066134 O\n0.766173 0.415098 0.594737 O\n0.512933 0.017646 0.528909 O\n0.508138 0.138468 0.696376 O\n0.257453 0.262398 0.928212 O\n0.477352 0.986505 0.162210 O\n",
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"elements": [
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"P",
"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-H-Na-O-P",
"density": 2.698255661934944,
"density_atomic": 0.0674311011418516,
"volume": 741.4976050119275,
"volume_molar": 8.93080590116942,
"formula_full": "Na3 Cd4 P6 H10 Cl3 O24",
"formula_reduced": "Na3Cd4P6H10(ClO8)3",
"formula_anonymous": "A3B3C4D6E10F24",
"energy": -278.15395546,
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"updated_at": "2021-11-28T01:37:58.476000Z",
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}
]
}