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{
"id": "mp-1212565",
"created_at": "2022-09-04T14:42:58.803476Z",
"structure_string": "Na4 Ca2 Zr4 Si20 H2 O52\n1.0\n7.932407 5.212962 0.000000\n-7.932407 5.212962 0.000000\n0.000000 4.822511 18.278178\nNa Ca Zr Si H O\n4 2 4 20 2 52\ndirect\n0.036968 0.102920 0.806236 Na\n0.102920 0.036968 0.306236 Na\n0.321490 0.260478 0.983243 Na\n0.260478 0.321490 0.483243 Na\n0.496214 0.725555 0.895841 Ca\n0.725555 0.496214 0.395841 Ca\n0.106411 0.604698 0.886103 Zr\n0.604698 0.106411 0.386103 Zr\n0.146313 0.633544 0.385783 Zr\n0.633544 0.146313 0.885783 Zr\n0.394602 0.974092 0.771540 Si\n0.974092 0.394602 0.271540 Si\n0.874299 0.269106 0.001976 Si\n0.269106 0.874299 0.501976 Si\n0.822328 0.421297 0.629797 Si\n0.421297 0.822328 0.129797 Si\n0.882927 0.277295 0.492468 Si\n0.277295 0.882927 0.992468 Si\n0.930371 0.732385 0.512801 Si\n0.732385 0.930371 0.012801 Si\n0.738279 0.935093 0.508670 Si\n0.935093 0.738279 0.008670 Si\n0.975312 0.385254 0.765779 Si\n0.385254 0.975312 0.265779 Si\n0.425447 0.830848 0.631687 Si\n0.830848 0.425447 0.131687 Si\n0.321605 0.523862 0.751319 Si\n0.523862 0.321605 0.251319 Si\n0.319145 0.519504 0.251366 Si\n0.519504 0.319145 0.751366 Si\n0.593094 0.500955 0.948740 H\n0.500955 0.593094 0.448740 H\n0.887323 0.604327 0.588679 O\n0.604327 0.887323 0.088679 O\n0.269167 0.751086 0.942950 O\n0.751086 0.269167 0.442950 O\n0.826919 0.313202 0.571116 O\n0.313202 0.826919 0.071116 O\n0.436950 0.943695 0.690069 O\n0.943695 0.436950 0.190069 O\n0.141231 0.370695 0.260708 O\n0.370695 0.141231 0.760708 O\n0.795374 0.795949 0.515572 O\n0.795949 0.795374 0.015572 O\n0.976959 0.525951 0.318389 O\n0.525951 0.976959 0.818389 O\n0.298604 0.841180 0.584602 O\n0.841180 0.298604 0.084602 O\n0.603601 0.316011 0.819493 O\n0.316011 0.603601 0.319493 O\n0.597635 0.892781 0.579149 O\n0.892781 0.597635 0.079149 O\n0.885217 0.102052 0.509804 O\n0.102052 0.885217 0.009804 O\n0.935156 0.409999 0.685269 O\n0.409999 0.935156 0.185269 O\n0.857917 0.212346 0.815930 O\n0.212346 0.857917 0.315930 O\n0.952745 0.683266 0.931392 O\n0.683266 0.952745 0.431392 O\n0.150874 0.376281 0.753834 O\n0.376281 0.150874 0.253834 O\n0.046906 0.402168 0.955534 O\n0.402168 0.046906 0.455534 O\n0.883513 0.097589 0.009587 O\n0.097589 0.883513 0.509587 O\n0.735638 0.265944 0.960217 O\n0.265944 0.735638 0.460217 O\n0.368414 0.650460 0.674716 O\n0.650460 0.368414 0.174716 O\n0.657835 0.939088 0.940401 O\n0.939088 0.657835 0.440401 O\n0.358181 0.640135 0.173350 O\n0.640135 0.358181 0.673350 O\n0.508138 0.493343 0.450751 O\n0.493343 0.508138 0.950751 O\n0.315980 0.605433 0.821841 O\n0.605433 0.315980 0.321841 O\n0.998385 0.534283 0.803692 O\n0.534283 0.998385 0.303692 O\n0.447989 0.448384 0.750020 O\n0.448384 0.447989 0.250020 O\n0.060940 0.403074 0.452585 O\n0.403074 0.060940 0.952585 O\n",
"nsites": 84,
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"elements": [
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"Zr",
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"H",
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],
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"formula_full": "Na4 Ca2 Zr4 Si20 H2 O52",
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"energy": -676.23447197,
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"updated_at": "2021-11-28T01:35:59.352000Z",
"spacegroup": 9
},
{
"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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"elements": [
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"formula_full": "Na4 Ca8 Ti4 Si8 O32 F4",
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"updated_at": "2021-11-28T01:36:23.690000Z",
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},
{
"id": "mp-1211154",
"created_at": "2022-09-04T14:42:21.522773Z",
"structure_string": "Na6 Ca8 Ti2 Si8 O32 F4\n1.0\n5.689929 0.000000 0.000000\n0.000000 7.458434 0.000000\n0.000000 0.007251 18.819196\nNa Ca Ti Si O F\n6 8 2 8 32 4\ndirect\n0.348845 0.623102 0.249298 Na\n0.848845 0.376898 0.750702 Na\n0.847600 0.858760 0.245956 Na\n0.347600 0.141240 0.754044 Na\n0.340707 0.612300 0.752912 Na\n0.840707 0.387700 0.247088 Na\n0.182907 0.877026 0.552180 Ca\n0.682907 0.122974 0.447820 Ca\n0.000449 0.627914 0.061728 Ca\n0.500449 0.372086 0.938272 Ca\n0.199195 0.373913 0.565549 Ca\n0.699195 0.626087 0.434451 Ca\n0.500482 0.876077 0.939999 Ca\n0.000482 0.123923 0.060001 Ca\n0.310862 0.123103 0.236486 Ti\n0.810862 0.876897 0.763514 Ti\n0.495160 0.408707 0.108578 Si\n0.995160 0.591293 0.891422 Si\n0.199843 0.840463 0.387776 Si\n0.699843 0.159537 0.612224 Si\n0.202202 0.407702 0.391334 Si\n0.702202 0.592298 0.608666 Si\n0.495823 0.840766 0.110361 Si\n0.995823 0.159234 0.889639 Si\n0.488200 0.935784 0.188816 O\n0.988200 0.064216 0.811184 O\n0.739076 0.881806 0.067957 O\n0.239076 0.118194 0.932043 O\n0.737547 0.369106 0.065389 O\n0.237547 0.630894 0.934611 O\n0.485452 0.310182 0.186276 O\n0.985452 0.689818 0.813724 O\n0.077467 0.860526 0.679531 O\n0.577467 0.139474 0.320469 O\n0.222213 0.937039 0.309538 O\n0.722213 0.062961 0.690462 O\n0.492598 0.624164 0.130280 O\n0.992598 0.375836 0.869720 O\n0.242760 0.308772 0.313290 O\n0.742760 0.691228 0.686710 O\n0.446234 0.641058 0.575793 O\n0.946234 0.358942 0.424207 O\n0.045235 0.127934 0.190760 O\n0.545235 0.872066 0.809240 O\n0.269881 0.370164 0.057275 O\n0.769881 0.629836 0.942725 O\n0.953416 0.885948 0.427979 O\n0.453416 0.114052 0.572021 O\n0.413753 0.377536 0.448182 O\n0.913753 0.622464 0.551818 O\n0.419855 0.875248 0.441100 O\n0.919855 0.124752 0.558900 O\n0.197122 0.622742 0.367720 O\n0.697122 0.377258 0.632280 O\n0.270622 0.881732 0.059774 O\n0.770622 0.118268 0.940226 O\n0.689022 0.626069 0.313816 F\n0.189022 0.373931 0.686184 F\n0.006472 0.621484 0.183541 F\n0.506472 0.378516 0.816459 F\n",
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"formula_full": "Na6 Ca8 Ti2 Si8 O32 F4",
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{
"id": "mp-1210862",
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"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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},
{
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"structure_string": "Na1 Ca9 Ti9 Nb1 Si10 O50\n1.0\n-5.510761 0.000000 0.000000\n2.261356 7.181033 0.000000\n-0.837918 -3.351884 -24.221954\nNa Ca Ti Nb Si O\n1 9 9 1 10 50\ndirect\n0.218328 0.394812 0.814784 Na\n0.811736 0.983964 0.614152 Ca\n0.409626 0.581157 0.415246 Ca\n0.389423 0.216328 0.984871 Ca\n0.009901 0.181207 0.215715 Ca\n0.980213 0.804296 0.787280 Ca\n0.609497 0.781390 0.016248 Ca\n0.591000 0.419379 0.583267 Ca\n0.190764 0.018751 0.383722 Ca\n0.791013 0.618685 0.184293 Ca\n0.295922 0.792614 0.900456 Ti\n0.908851 0.408614 0.697048 Ti\n0.501573 0.003129 0.497695 Ti\n0.206886 0.706301 0.597744 Ti\n0.100549 0.602058 0.298758 Ti\n0.805138 0.303752 0.398832 Ti\n0.699249 0.200694 0.099829 Ti\n0.403733 0.902443 0.199693 Ti\n0.001224 0.498510 0.000604 Ti\n0.605669 0.108455 0.800761 Nb\n0.894149 0.072760 0.916344 Si\n0.498293 0.677570 0.712269 Si\n0.702074 0.527039 0.888340 Si\n0.097843 0.278092 0.513205 Si\n0.304556 0.122275 0.684535 Si\n0.696970 0.877277 0.313927 Si\n0.902873 0.722620 0.485155 Si\n0.296311 0.476627 0.114729 Si\n0.502162 0.321813 0.286096 Si\n0.101410 0.920963 0.086769 Si\n0.523999 0.649292 0.870664 O\n0.243561 0.673410 0.964794 O\n0.123366 0.245961 0.668384 O\n0.036750 0.289544 0.945283 O\n0.878697 0.062865 0.848335 O\n0.986953 0.611177 0.862554 O\n0.850139 0.281415 0.763421 O\n0.720998 0.844209 0.467624 O\n0.650911 0.890214 0.743323 O\n0.605327 0.992258 0.941391 O\n0.493480 0.680768 0.644804 O\n0.709637 0.523960 0.955702 O\n0.592942 0.205289 0.659656 O\n0.562852 0.308708 0.859758 O\n0.448046 0.876498 0.562388 O\n0.319941 0.443406 0.268734 O\n0.344391 0.919747 0.837497 O\n0.244563 0.493437 0.542277 O\n0.206695 0.603315 0.735898 O\n0.089054 0.276226 0.445559 O\n0.313409 0.114465 0.751808 O\n0.190716 0.806114 0.459764 O\n0.156761 0.908611 0.654038 O\n0.045610 0.476835 0.363712 O\n0.919539 0.043324 0.069634 O\n0.078889 0.954545 0.934109 O\n0.954743 0.521553 0.634529 O\n0.842777 0.092794 0.343122 O\n0.809235 0.194671 0.538347 O\n0.688522 0.875726 0.246289 O\n0.913012 0.724596 0.552759 O\n0.790039 0.405359 0.260741 O\n0.756137 0.506609 0.456328 O\n0.644785 0.076470 0.164568 O\n0.676076 0.552599 0.729381 O\n0.552882 0.122770 0.435873 O\n0.442223 0.692355 0.143842 O\n0.408720 0.793752 0.339159 O\n0.287047 0.474695 0.047099 O\n0.511711 0.323817 0.353736 O\n0.389679 0.004970 0.061642 O\n0.355287 0.105896 0.257171 O\n0.278563 0.155652 0.530986 O\n0.152727 0.721951 0.236715 O\n0.008157 0.393251 0.140045 O\n0.110974 0.922871 0.154464 O\n0.955270 0.705546 0.057709 O\n0.878626 0.755551 0.331602 O\n0.750834 0.322303 0.037839 O\n0.477821 0.355082 0.132579 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"Nb",
"Si",
"O"
],
"chemical_system": "Ca-Na-Nb-O-Si-Ti",
"density": 3.4443494363447567,
"density_atomic": 0.08346075579772197,
"volume": 958.5343343150455,
"volume_molar": 7.215535855672629,
"formula_full": "Na1 Ca9 Ti9 Nb1 Si10 O50",
"formula_reduced": "NaCa9Ti9Nb(SiO5)10",
"formula_anonymous": "ABC9D9E10F50",
"energy": -683.2865398600001,
"energy_per_atom": -8.54108174825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -648.93653986,
"band_gap": 2.8416,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.117000Z",
"spacegroup": 1
},
{
"id": "mp-694049",
"created_at": "2022-09-04T14:43:12.674279Z",
"structure_string": "Na2 Ca8 Ta2 Ti8 Si10 O50\n1.0\n5.515851 0.000000 0.000000\n-1.450486 5.327396 0.000000\n-0.933211 -1.191793 32.812295\nNa Ca Ta Ti Si O\n2 8 2 8 10 50\ndirect\n0.672203 0.331839 0.254677 Na\n0.270465 0.931272 0.455538 Na\n0.073696 0.729103 0.048290 Ca\n0.871205 0.528400 0.649521 Ca\n0.531656 0.875182 0.146022 Ca\n0.472760 0.129403 0.849441 Ca\n0.131967 0.472486 0.346084 Ca\n0.729542 0.070303 0.549069 Ca\n0.329323 0.672412 0.749456 Ca\n0.929968 0.273357 0.948940 Ca\n0.105695 0.107535 0.199855 Ta\n0.700535 0.703215 0.401674 Ta\n0.505918 0.500290 0.997520 Ti\n0.300989 0.304673 0.096914 Ti\n0.896309 0.898010 0.299766 Ti\n0.493399 0.496404 0.501526 Ti\n0.299967 0.295151 0.599909 Ti\n0.097985 0.103204 0.699054 Ti\n0.904979 0.899443 0.798463 Ti\n0.700140 0.705686 0.897998 Ti\n0.881510 0.521501 0.147480 Si\n0.481696 0.118582 0.348947 Si\n0.080165 0.716456 0.551451 Si\n0.720642 0.080693 0.048901 Si\n0.679430 0.318489 0.750424 Si\n0.321429 0.684817 0.250971 Si\n0.280665 0.919593 0.949617 Si\n0.918666 0.282051 0.452474 Si\n0.517228 0.878018 0.650794 Si\n0.118995 0.479947 0.850009 Si\n0.713505 0.838088 0.018192 O\n0.141391 0.570165 0.121495 O\n0.307288 0.444039 0.219073 O\n0.330176 0.467390 0.049160 O\n0.641139 0.514990 0.116510 O\n0.842035 0.260290 0.172886 O\n0.748219 0.164721 0.325168 O\n0.902954 0.039928 0.420769 O\n0.927127 0.064659 0.249449 O\n0.767355 0.337899 0.022331 O\n0.960375 0.087149 0.080669 O\n0.241779 0.112828 0.317858 O\n0.438479 0.856837 0.374591 O\n0.280155 0.137313 0.148873 O\n0.344194 0.759941 0.527028 O\n0.462256 0.035152 0.075444 O\n0.508361 0.633977 0.620249 O\n0.524501 0.662910 0.451197 O\n0.358308 0.931361 0.221699 O\n0.561111 0.698201 0.282108 O\n0.837506 0.709193 0.520588 O\n0.032055 0.458765 0.578475 O\n0.876727 0.733238 0.350098 O\n0.887401 0.763651 0.178508 O\n0.936817 0.364312 0.723806 O\n0.067780 0.641810 0.277815 O\n0.111062 0.236959 0.819258 O\n0.127731 0.265664 0.651195 O\n0.954324 0.528769 0.423283 O\n0.160129 0.296281 0.483261 O\n0.436176 0.309930 0.719614 O\n0.634845 0.061155 0.777208 O\n0.464254 0.325254 0.551523 O\n0.485113 0.361283 0.379980 O\n0.537882 0.966002 0.922927 O\n0.666545 0.240806 0.479764 O\n0.729422 0.867281 0.850319 O\n0.562771 0.135820 0.624385 O\n0.758985 0.885059 0.682146 O\n0.037636 0.911669 0.918784 O\n0.235920 0.662127 0.976324 O\n0.066917 0.928914 0.750755 O\n0.084592 0.958091 0.582829 O\n0.259950 0.833698 0.677671 O\n0.165243 0.737016 0.823338 O\n0.360098 0.486552 0.881406 O\n0.667834 0.529766 0.949833 O\n0.685938 0.559907 0.781679 O\n0.861388 0.435298 0.876752 O\n0.287117 0.160372 0.980947 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"O"
],
"chemical_system": "Ca-Na-O-Si-Ta-Ti",
"density": 3.775522846627666,
"density_atomic": 0.0829709138017225,
"volume": 964.1933098528701,
"volume_molar": 7.258134789730349,
"formula_full": "Na2 Ca8 Ta2 Ti8 Si10 O50",
"formula_reduced": "NaCa4TaTi4(SiO5)5",
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"updated_at": "2021-11-28T01:36:05.421000Z",
"spacegroup": 1
}
]
}