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{
"id": "jvasp-95239",
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"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n10.051389 0.000000 2.288374\n0.000000 7.641161 0.000000\n0.053005 0.000000 6.816414\nZr H N O F\n4 24 4 4 20\ndirect\n0.542438 0.553624 0.734373 Zr\n0.042438 0.946376 0.234374 Zr\n0.457562 0.446376 0.265626 Zr\n0.957563 0.053624 0.765625 Zr\n0.712673 0.879313 0.304032 H\n0.787327 0.379313 0.195967 H\n0.287327 0.120687 0.695966 H\n0.053995 0.650285 0.776787 H\n0.553995 0.849715 0.276787 H\n0.946006 0.349715 0.223212 H\n0.446006 0.150285 0.723212 H\n0.109020 0.444735 0.812470 H\n0.609020 0.055265 0.312470 H\n0.890981 0.555265 0.187528 H\n0.390981 0.944735 0.687528 H\n0.212674 0.620687 0.804032 H\n0.668670 0.957254 0.095529 H\n0.168670 0.542746 0.595529 H\n0.809954 0.444206 0.738125 H\n0.309954 0.055794 0.238126 H\n0.690046 0.944206 0.761872 H\n0.814701 0.650864 0.700154 H\n0.190046 0.555794 0.261873 H\n0.185300 0.349136 0.299845 H\n0.685300 0.150864 0.799844 H\n0.331331 0.042746 0.904470 H\n0.831330 0.457254 0.404470 H\n0.314701 0.849136 0.200155 H\n0.135092 0.566268 0.749617 N\n0.364908 0.066268 0.750382 N\n0.864908 0.433732 0.250382 N\n0.635092 0.933732 0.249617 N\n0.228507 0.459094 0.331644 O\n0.728507 0.040905 0.831644 O\n0.771493 0.540905 0.668354 O\n0.271493 0.959094 0.168355 O\n0.088169 0.899119 0.516176 F\n0.588169 0.600881 0.016176 F\n0.125352 0.201369 0.680849 F\n0.625351 0.298631 0.180849 F\n0.874649 0.798631 0.319150 F\n0.374649 0.701368 0.819150 F\n0.890063 0.307688 0.827315 F\n0.390063 0.192311 0.327315 F\n0.109937 0.692311 0.172684 F\n0.609938 0.807688 0.672683 F\n0.397825 0.707172 0.307023 F\n0.102176 0.207172 0.192976 F\n0.602176 0.292828 0.692975 F\n0.897937 0.067616 0.088351 F\n0.397937 0.432384 0.588350 F\n0.102064 0.932384 0.911648 F\n0.602064 0.567616 0.411648 F\n0.411831 0.399119 0.983822 F\n0.897825 0.792827 0.807023 F\n0.911831 0.100881 0.483822 F\n",
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{
"id": "jvasp-96953",
"created_at": "2022-09-04T14:36:32.461994Z",
"updated_at": "2022-09-04T14:36:32.462008Z",
"structure_string": "H32 C12 N8 O4\n1.0\n5.926411 0.000000 0.000000\n0.000000 7.832951 -2.520270\n0.000000 0.205656 9.052728\nH C N O\n32 12 8 4\ndirect\n0.721559 0.745372 0.939109 H\n0.472780 0.667514 0.459362 H\n0.903899 0.875239 0.862540 H\n0.838127 0.610244 0.644421 H\n0.278441 0.254628 0.060891 H\n0.756767 0.150071 0.768793 H\n0.338127 0.889757 0.855579 H\n0.527220 0.332487 0.540638 H\n0.712828 0.943405 0.231354 H\n0.161872 0.389757 0.355579 H\n0.455677 0.397545 0.882235 H\n0.287172 0.056596 0.768647 H\n0.221559 0.754629 0.560891 H\n0.459790 0.946388 0.124314 H\n0.256767 0.349930 0.731208 H\n0.778441 0.245372 0.439109 H\n0.243233 0.849929 0.231208 H\n0.027220 0.167514 0.959363 H\n0.040210 0.446388 0.624314 H\n0.955677 0.102455 0.617765 H\n-0.027220 0.832486 0.040638 H\n0.044323 0.897545 0.382235 H\n0.743233 0.650071 0.268792 H\n0.661872 0.110243 0.144421 H\n0.540210 0.053613 0.875687 H\n0.596101 0.375239 0.362540 H\n0.096101 0.124761 0.137460 H\n0.959790 0.553612 0.375686 H\n0.787172 0.443405 0.731354 H\n0.544322 0.602455 0.117765 H\n0.403899 0.624761 0.637460 H\n0.212828 0.556595 0.268646 H\n0.212157 0.579418 0.907374 C\n0.581998 0.025677 0.203879 C\n0.399150 0.720765 0.573684 C\n0.287842 0.079418 0.407374 C\n0.100850 0.220765 0.073684 C\n0.899150 0.779235 0.926316 C\n0.918002 0.525677 0.703879 C\n0.418002 0.974324 0.796122 C\n0.712157 0.920582 0.592627 C\n0.081998 0.474323 0.296122 C\n0.600850 0.279235 0.426316 C\n0.787842 0.420582 0.092626 C\n0.975241 0.371106 0.156067 N\n0.685298 0.567881 0.168881 N\n0.185298 0.932119 0.331119 N\n0.475241 0.128894 0.343933 N\n0.314701 0.432119 0.831119 N\n0.524759 0.871106 0.656067 N\n0.024759 0.628894 0.843934 N\n0.814701 0.067882 0.668882 N\n0.293974 0.671318 0.033323 O\n0.206026 0.171319 0.533323 O\n0.706026 0.328682 0.966677 O\n0.793974 0.828682 0.466677 O\n",
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"elements": [
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],
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"formula_full": "H32 C12 N8 O4",
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},
{
"id": "jvasp-98015",
"created_at": "2022-09-04T14:36:20.307190Z",
"updated_at": "2022-09-04T14:36:20.307205Z",
"structure_string": "Ba8 In16 S32\n1.0\n12.320625 0.000229 -3.421455\n-7.066824 10.092462 -3.421455\n-0.011783 -0.022635 12.838802\nBa In S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ba\n0.872342 0.622342 0.244683 Ba\n0.377658 0.127658 0.255316 Ba\n0.127658 0.377658 0.755316 Ba\n0.125000 0.874999 0.749999 Ba\n0.625000 0.375000 0.749999 Ba\n0.375000 0.625000 0.250000 Ba\n0.622342 0.872341 0.744683 Ba\n0.887287 0.861384 0.998763 In\n0.862620 0.388523 0.501235 In\n0.138615 0.112712 0.501236 In\n0.611476 0.137379 0.998763 In\n0.112713 0.138615 0.001236 In\n0.137379 0.611476 0.498764 In\n0.388524 0.862620 0.001236 In\n0.861384 0.887287 0.498763 In\n0.356618 0.463717 0.500132 In\n0.963585 0.356484 0.999866 In\n0.463718 0.356618 0.000133 In\n0.356485 0.963584 0.499866 In\n0.643382 0.536282 0.499867 In\n0.036415 0.643515 0.000133 In\n0.536282 0.643382 0.999866 In\n0.643515 0.036415 0.500132 In\n0.086964 0.586269 0.670842 S\n0.083878 0.084573 0.670843 S\n0.413731 0.913035 0.829156 S\n0.915426 0.916121 0.829156 S\n0.814310 0.147774 0.997587 S\n0.084574 0.083878 0.170843 S\n0.150186 0.316722 0.502412 S\n0.852226 0.185689 0.502411 S\n0.683277 0.849813 0.997587 S\n0.185690 0.852226 0.002412 S\n0.849814 0.683277 0.497587 S\n0.147774 0.814310 0.497587 S\n0.316722 0.150186 0.002412 S\n0.158235 0.346989 0.002570 S\n0.344420 0.655665 0.497430 S\n0.653010 0.841765 0.497429 S\n0.344335 0.655580 0.002570 S\n0.586269 0.086964 0.170842 S\n0.841765 0.653010 0.997429 S\n0.346989 0.158235 0.502570 S\n0.655665 0.344419 0.997429 S\n0.585140 0.085108 0.671681 S\n0.413427 0.413459 0.828318 S\n0.914892 0.414859 0.828318 S\n0.586541 0.586573 0.671681 S\n0.414859 0.914892 0.328318 S\n0.586573 0.586541 0.171681 S\n0.085108 0.585140 0.171681 S\n0.413459 0.413426 0.328318 S\n0.913036 0.413731 0.329157 S\n0.655580 0.344335 0.502569 S\n0.916121 0.915426 0.329156 S\n",
"nsites": 56,
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"elements": [
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"In",
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"density_atomic": 0.03511942946382226,
"volume": 1594.5589337573817,
"volume_molar": 17.14760419500441,
"formula_full": "Ba8 In16 S32",
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},
{
"id": "jvasp-98674",
"created_at": "2022-09-04T14:36:20.447020Z",
"updated_at": "2022-09-04T14:36:20.447044Z",
"structure_string": "Cd8 B16 O32\n1.0\n8.936775 -0.000000 0.000000\n-4.468387 7.739474 -0.000000\n0.000000 0.000000 7.223831\nCd B O\n8 16 32\ndirect\n0.478745 0.954975 0.540723 Cd\n0.954974 0.476229 0.040723 Cd\n0.045025 0.523770 0.540723 Cd\n0.476229 0.521254 0.540723 Cd\n0.521254 0.045025 0.040723 Cd\n0.000000 0.000000 0.564019 Cd\n0.000000 0.000000 0.064019 Cd\n0.523770 0.478745 0.040723 Cd\n0.846552 0.173561 0.731592 B\n0.153447 0.826438 0.231592 B\n0.173561 0.327009 0.231592 B\n0.327009 0.153447 0.731592 B\n0.847153 0.176108 0.345444 B\n0.666666 0.333333 0.366866 B\n0.333333 0.666666 0.252641 B\n0.666666 0.333333 0.752641 B\n0.671045 0.847153 0.845444 B\n0.176108 0.328954 0.845444 B\n0.823891 0.671045 0.345444 B\n0.328954 0.152846 0.345444 B\n0.152846 0.823891 0.845444 B\n0.672990 0.846552 0.231592 B\n0.333333 0.666666 0.866866 B\n0.826438 0.672991 0.731592 B\n0.813648 0.996108 0.328839 O\n0.492255 0.208540 0.830726 O\n0.283715 0.492255 0.330726 O\n0.208539 0.716284 0.330726 O\n0.791460 0.283715 0.830726 O\n0.993322 0.291155 0.220000 O\n0.507744 0.791460 0.330726 O\n0.291155 0.297832 0.720000 O\n0.297832 0.006677 0.220000 O\n0.702166 0.993322 0.720000 O\n0.716284 0.507744 0.830726 O\n0.817539 0.813648 0.828839 O\n0.003891 0.817539 0.328839 O\n0.182460 0.186351 0.328839 O\n0.006677 0.708844 0.720000 O\n0.708844 0.702167 0.220000 O\n0.307010 0.810291 0.795327 O\n0.496718 0.307010 0.295327 O\n0.810291 0.503281 0.295327 O\n0.189708 0.496718 0.795327 O\n0.503281 0.692989 0.795327 O\n0.996108 0.182460 0.828839 O\n0.692989 0.189708 0.295327 O\n0.333333 0.666666 0.060854 O\n0.329895 0.092242 0.537887 O\n0.092242 0.762347 0.037887 O\n0.907757 0.237653 0.537887 O\n0.762346 0.670105 0.537887 O\n0.670104 0.907758 0.037887 O\n0.186351 0.003891 0.828839 O\n0.666666 0.333333 0.560854 O\n0.237653 0.329895 0.037887 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 5.265159609765353,
"density_atomic": 0.11208001497436128,
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"formula_full": "Cd8 B16 O32",
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},
{
"id": "jvasp-98116",
"created_at": "2022-09-04T14:36:15.338075Z",
"updated_at": "2022-09-04T14:36:15.338094Z",
"structure_string": "Mn40 Si16\n1.0\n8.474242 -0.000000 0.000000\n-0.000000 8.686537 -0.000000\n-0.000000 0.000000 8.686537\nMn Si\n40 16\ndirect\n0.000000 0.866691 0.866691 Mn\n0.848744 0.220925 0.175200 Mn\n0.534847 0.868149 0.042612 Mn\n0.284847 0.542612 0.631851 Mn\n0.329234 0.422076 0.184200 Mn\n0.929449 0.005862 0.399218 Mn\n0.250000 0.633309 0.366691 Mn\n0.679449 0.899218 0.494138 Mn\n0.820551 0.505862 0.100782 Mn\n0.570551 0.600782 0.994138 Mn\n0.420766 0.922076 0.315800 Mn\n0.401256 0.279075 0.675200 Mn\n0.098744 0.324801 0.720926 Mn\n0.429449 0.994138 0.600782 Mn\n0.465153 0.042612 0.868149 Mn\n0.750000 0.366691 0.633309 Mn\n0.348744 0.779075 0.824801 Mn\n0.965153 0.957389 0.131851 Mn\n0.670766 0.184200 0.422076 Mn\n0.651256 0.824801 0.779075 Mn\n0.750000 0.045276 0.954724 Mn\n0.598744 0.675200 0.279075 Mn\n0.000000 0.545276 0.545276 Mn\n0.179449 0.100782 0.505862 Mn\n0.784847 0.457388 0.368149 Mn\n0.250000 0.954724 0.045276 Mn\n0.170766 0.815800 0.577925 Mn\n0.034847 0.131851 0.957389 Mn\n0.151256 0.175200 0.220925 Mn\n0.079234 0.684200 0.077924 Mn\n0.715153 0.631851 0.542612 Mn\n0.901256 0.720926 0.324801 Mn\n0.579234 0.315800 0.922076 Mn\n0.215153 0.368149 0.457388 Mn\n0.070551 0.399218 0.005862 Mn\n0.320551 0.494138 0.899218 Mn\n0.829234 0.577925 0.815800 Mn\n0.920766 0.077924 0.684200 Mn\n0.500000 0.133309 0.133309 Mn\n0.500000 0.454724 0.454724 Mn\n0.298366 0.236105 0.965686 Si\n0.401768 0.195946 0.379892 Si\n0.451634 0.736105 0.534315 Si\n0.701634 0.965686 0.236105 Si\n0.798366 0.763895 0.034315 Si\n0.548366 0.534315 0.736105 Si\n0.098232 0.620108 0.804055 Si\n0.848232 0.304055 0.879893 Si\n0.201634 0.034315 0.763895 Si\n0.048366 0.465685 0.263895 Si\n0.151768 0.879893 0.304055 Si\n0.901768 0.804055 0.620108 Si\n0.348232 0.695946 0.120108 Si\n0.598232 0.379892 0.195946 Si\n0.651768 0.120108 0.695946 Si\n0.951634 0.263895 0.465685 Si\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Mn-Si",
"density": 6.8737027614284,
"density_atomic": 0.08757775683814048,
"volume": 639.4317692276376,
"volume_molar": 6.876335929829769,
"formula_full": "Mn40 Si16",
"formula_reduced": "Mn5Si2",
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"spacegroup": 92
},
{
"id": "jvasp-97780",
"created_at": "2022-09-04T14:35:49.056250Z",
"updated_at": "2022-09-04T14:35:49.056285Z",
"structure_string": "Ca8 Al16 O32\n1.0\n7.895439 0.000000 -0.680427\n0.000000 8.650060 0.000000\n-0.009506 0.000000 10.351557\nCa Al O\n8 16 32\ndirect\n0.535122 0.240485 0.353904 Ca\n0.001914 0.287388 0.871400 Ca\n-0.001915 0.787388 0.628601 Ca\n-0.001915 0.712611 0.128600 Ca\n0.464878 0.740485 0.146096 Ca\n0.535122 0.259515 0.853904 Ca\n0.464878 0.759515 0.646096 Ca\n0.001915 0.212611 0.371400 Ca\n0.228002 0.941373 0.868851 Al\n0.771998 0.441373 0.631149 Al\n0.771998 0.058627 0.131149 Al\n0.228002 0.558627 0.368851 Al\n0.821691 0.944615 0.861632 Al\n0.178309 0.444615 0.638369 Al\n0.821691 0.555385 0.361631 Al\n0.178309 0.055385 0.138368 Al\n0.302485 0.902439 0.390367 Al\n0.697514 0.402439 0.109633 Al\n0.292676 0.108002 0.616209 Al\n0.707323 0.608002 0.883791 Al\n0.707324 0.891998 0.383791 Al\n0.292676 0.391998 0.116209 Al\n0.697514 0.097561 0.609633 Al\n0.302485 0.597561 0.890367 Al\n0.724979 0.423103 0.462006 O\n0.724979 0.076897 0.962006 O\n0.275020 0.576897 0.537994 O\n0.275020 0.923103 0.037994 O\n0.022777 0.018554 0.831672 O\n0.646970 0.934302 0.218262 O\n0.977223 0.518554 0.668328 O\n0.977223 0.981446 0.168328 O\n0.022777 0.481446 0.331672 O\n0.770214 0.256115 0.708144 O\n0.229785 0.756115 0.791856 O\n0.229785 0.743885 0.291856 O\n0.770215 0.243885 0.208144 O\n0.718630 0.923670 0.701728 O\n0.281369 0.423670 0.798272 O\n0.281369 0.076330 0.298272 O\n0.718631 0.576330 0.201728 O\n0.646970 0.565698 0.718263 O\n0.212156 0.934327 0.539589 O\n0.787844 0.065673 0.460411 O\n0.212156 0.565673 0.039589 O\n0.488542 0.157772 0.559681 O\n0.511458 0.657772 0.940319 O\n0.511458 0.842228 0.440319 O\n0.488542 0.342228 0.059681 O\n0.148697 0.257480 0.573183 O\n0.851302 0.757480 0.926817 O\n0.851303 0.742520 0.426817 O\n0.148697 0.242520 0.073183 O\n0.353030 0.434302 0.281737 O\n0.787844 0.434327 0.960411 O\n0.353030 0.065698 0.781738 O\n",
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"elements": [
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],
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"density_atomic": 0.07921753387298519,
"volume": 706.9142052539602,
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"formula_full": "Ca8 Al16 O32",
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"spacegroup": 14
},
{
"id": "jvasp-20975",
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