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{
"id": "mp-29066",
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"structure_string": "Al24 Fe16 Si24\n1.0\n8.357585 0.000000 0.000000\n0.000000 7.136225 0.000000\n0.000000 6.168558 14.366804\nAl Fe Si\n24 16 24\ndirect\n0.877848 0.925474 0.277058 Al\n0.377848 0.074526 0.222942 Al\n0.122152 0.074526 0.722942 Al\n0.622152 0.925474 0.777058 Al\n0.376755 0.624027 0.324763 Al\n0.876755 0.375973 0.175237 Al\n0.623245 0.375973 0.675237 Al\n0.123245 0.624027 0.824763 Al\n0.886449 0.102863 0.943941 Al\n0.386449 0.897137 0.556059 Al\n0.113551 0.897137 0.056059 Al\n0.613551 0.102863 0.443941 Al\n0.362835 0.100794 0.949772 Al\n0.862835 0.899206 0.550228 Al\n0.637165 0.899206 0.050228 Al\n0.137165 0.100794 0.449772 Al\n0.794937 0.489710 0.822201 Al\n0.294937 0.510290 0.677799 Al\n0.205063 0.510290 0.177799 Al\n0.705063 0.489710 0.322201 Al\n0.452852 0.492381 0.831209 Al\n0.952852 0.507619 0.668791 Al\n0.547148 0.507619 0.168791 Al\n0.047148 0.492381 0.331209 Al\n0.876585 0.704322 0.030188 Fe\n0.376585 0.295678 0.469812 Fe\n0.123415 0.295678 0.969812 Fe\n0.623415 0.704322 0.530188 Fe\n0.373469 0.702203 0.034643 Fe\n0.873469 0.297797 0.465357 Fe\n0.626531 0.297797 0.965357 Fe\n0.126531 0.702203 0.534643 Fe\n0.863136 0.174876 0.771139 Fe\n0.363136 0.825124 0.728861 Fe\n0.136864 0.825124 0.228861 Fe\n0.636864 0.174876 0.271139 Fe\n0.382849 0.171700 0.772861 Fe\n0.882849 0.828300 0.727139 Fe\n0.617151 0.828300 0.227139 Fe\n0.117151 0.171700 0.272861 Fe\n0.878857 0.639085 0.466411 Si\n0.378857 0.360915 0.033589 Si\n0.121143 0.360915 0.533589 Si\n0.621143 0.639085 0.966411 Si\n0.372386 0.611039 0.489219 Si\n0.872386 0.388961 0.010781 Si\n0.627614 0.388961 0.510781 Si\n0.127614 0.611039 0.989219 Si\n0.889020 0.831318 0.873232 Si\n0.389020 0.168682 0.626768 Si\n0.110980 0.168682 0.126768 Si\n0.610980 0.831318 0.373232 Si\n0.354369 0.830474 0.875782 Si\n0.854369 0.169526 0.624218 Si\n0.645631 0.169526 0.124218 Si\n0.145631 0.830474 0.375782 Si\n0.878215 0.183566 0.348449 Si\n0.378215 0.816434 0.151551 Si\n0.121785 0.816434 0.651551 Si\n0.621785 0.183566 0.848449 Si\n0.375251 0.262809 0.327604 Si\n0.875251 0.737191 0.172396 Si\n0.624749 0.737191 0.672396 Si\n0.124749 0.262809 0.827604 Si\n",
"nsites": 64,
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"elements": [
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],
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"volume": 856.859278252876,
"volume_molar": 8.062698726798168,
"formula_full": "Al24 Fe16 Si24",
"formula_reduced": "Al3Fe2Si3",
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"energy": -376.18736802,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:05.506000Z",
"spacegroup": 14
},
{
"id": "mp-1200220",
"created_at": "2022-09-04T14:43:23.354969Z",
"structure_string": "Al24 Ir8\n1.0\n7.808594 0.000000 0.000000\n0.000000 7.808594 0.000000\n0.000000 0.000000 7.808594\nAl Ir\n24 8\ndirect\n0.799582 0.336576 0.500000 Al\n0.663424 0.500000 0.799582 Al\n0.500000 0.200418 0.663424 Al\n0.200418 0.663424 0.500000 Al\n0.336576 0.500000 0.200418 Al\n0.500000 0.799582 0.336576 Al\n0.799582 0.663424 0.500000 Al\n0.663424 0.500000 0.200418 Al\n0.200418 0.336576 0.500000 Al\n0.336576 0.500000 0.799582 Al\n0.500000 0.799582 0.663424 Al\n0.500000 0.200418 0.336576 Al\n0.299582 0.000000 0.836576 Al\n0.163424 0.299582 0.000000 Al\n0.000000 0.163424 0.700418 Al\n0.700418 0.000000 0.163424 Al\n0.836576 0.700418 0.000000 Al\n0.000000 0.836576 0.299582 Al\n0.299582 0.000000 0.163424 Al\n0.163424 0.700418 0.000000 Al\n0.700418 0.000000 0.836576 Al\n0.836576 0.299582 0.000000 Al\n0.000000 0.163424 0.299582 Al\n0.000000 0.836576 0.700418 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.750000 Ir\n0.500000 0.250000 0.000000 Ir\n0.750000 0.000000 0.500000 Ir\n0.000000 0.500000 0.250000 Ir\n0.500000 0.750000 0.000000 Ir\n0.250000 0.000000 0.500000 Ir\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Al-Ir",
"density": 7.621496057454758,
"density_atomic": 0.06720962158789348,
"volume": 476.12230576468806,
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"formula_full": "Al24 Ir8",
"formula_reduced": "Al3Ir",
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"energy": -178.72448489,
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"updated_at": "2021-11-28T01:36:17.608000Z",
"spacegroup": 223
},
{
"id": "mp-530137",
"created_at": "2022-09-04T14:46:31.453221Z",
"structure_string": "Al24 Ni12 O48\n1.0\n2.883937 4.984608 0.000000\n-2.883937 4.984608 0.000000\n0.000000 0.113894 27.970262\nAl Ni O\n24 12 48\ndirect\n0.325777 0.325777 0.959086 Al\n0.665749 0.665749 0.980990 Al\n0.326546 0.836244 0.896123 Al\n0.661260 0.661260 0.792541 Al\n0.674661 0.674661 0.666352 Al\n0.836244 0.326546 0.896123 Al\n0.666754 0.170816 0.728068 Al\n0.000583 0.000583 0.814205 Al\n0.995789 0.995789 0.623275 Al\n0.170816 0.666754 0.728068 Al\n0.000618 0.500576 0.561958 Al\n0.328342 0.328342 0.456640 Al\n0.338490 0.338490 0.334641 Al\n0.500576 0.000618 0.561958 Al\n0.333421 0.833425 0.395639 Al\n0.661477 0.661477 0.290248 Al\n0.005496 0.005496 0.500957 Al\n0.833425 0.333421 0.395639 Al\n0.666188 0.166634 0.229169 Al\n0.993249 0.993249 0.123507 Al\n0.166634 0.666188 0.229169 Al\n0.994795 0.499488 0.062963 Al\n0.670960 0.670960 0.168851 Al\n0.499488 0.994795 0.062963 Al\n0.000025 0.000025 0.002003 Ni\n0.335642 0.335642 0.832205 Ni\n0.835027 0.835027 0.895968 Ni\n0.169675 0.169675 0.728350 Ni\n0.500277 0.500277 0.562119 Ni\n0.334844 0.334844 0.645608 Ni\n0.833300 0.833300 0.395792 Ni\n0.666658 0.666658 0.478985 Ni\n0.166423 0.166423 0.229300 Ni\n0.999810 0.999810 0.312509 Ni\n0.499195 0.499195 0.062994 Ni\n0.332203 0.332203 0.145592 Ni\n0.496344 0.978550 0.937862 O\n0.658028 0.658028 0.857445 O\n0.978550 0.496344 0.937862 O\n0.505583 0.505583 0.936774 O\n0.150455 0.150455 0.856418 O\n0.833195 0.313238 0.771067 O\n0.702668 0.166330 0.854382 O\n0.993293 0.993293 0.689548 O\n0.313238 0.833195 0.771067 O\n0.010389 0.010389 0.932253 O\n0.166330 0.702668 0.854382 O\n0.842292 0.842292 0.770533 O\n0.504212 0.504212 0.689588 O\n0.154654 0.658466 0.601389 O\n0.007182 0.516933 0.689481 O\n0.347857 0.347857 0.761972 O\n0.325442 0.325442 0.522594 O\n0.658466 0.154654 0.601389 O\n0.516933 0.007182 0.689481 O\n0.169647 0.169647 0.601051 O\n0.831862 0.831862 0.523711 O\n0.487568 0.990993 0.434878 O\n0.341883 0.846340 0.523396 O\n0.675769 0.675769 0.601147 O\n0.658518 0.658518 0.356133 O\n0.990993 0.487568 0.434878 O\n0.502252 0.502252 0.434433 O\n0.846340 0.341883 0.523396 O\n0.164597 0.164597 0.357454 O\n0.820668 0.324235 0.268370 O\n0.675251 0.179120 0.357010 O\n0.008177 0.008177 0.435506 O\n0.991543 0.991543 0.189461 O\n0.324235 0.820668 0.268370 O\n0.835367 0.835367 0.267896 O\n0.179120 0.675251 0.357010 O\n0.496615 0.496615 0.191130 O\n0.151309 0.657469 0.101227 O\n0.009282 0.511567 0.190559 O\n0.323677 0.323677 0.023679 O\n0.657469 0.151309 0.101227 O\n0.341125 0.341125 0.269255 O\n0.165876 0.165876 0.100310 O\n0.511567 0.009282 0.190559 O\n0.811578 0.811578 0.023894 O\n0.371287 0.828772 0.021820 O\n0.672124 0.672124 0.104371 O\n0.828772 0.371287 0.021820 O\n",
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"elements": [
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],
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"density": 4.3773442230329715,
"density_atomic": 0.10445662191957054,
"volume": 804.1615596632856,
"volume_molar": 5.765207269135052,
"formula_full": "Al24 Ni12 O48",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -631.4416222799999,
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"updated_at": "2021-11-28T01:37:37.546000Z",
"spacegroup": 8
},
{
"id": "mp-1202100",
"created_at": "2022-09-04T14:44:40.960869Z",
"structure_string": "Al24 P24 H56 C8 N8 O104\n1.0\n10.411619 -0.000000 0.000000\n0.000000 14.101279 0.000000\n0.000000 0.000000 17.239736\nAl P H C N O\n24 24 56 8 8 104\ndirect\n0.830549 0.022370 0.197769 Al\n0.330549 0.977630 0.302231 Al\n0.169451 0.477630 0.697769 Al\n0.669451 0.522370 0.802231 Al\n0.169451 0.977630 0.802231 Al\n0.669451 0.022370 0.697769 Al\n0.830549 0.522370 0.302231 Al\n0.330549 0.477630 0.197769 Al\n0.874160 0.937043 0.393144 Al\n0.374160 0.062957 0.106856 Al\n0.125840 0.562957 0.893144 Al\n0.625840 0.437043 0.606856 Al\n0.125840 0.062957 0.606856 Al\n0.625840 0.937043 0.893144 Al\n0.874160 0.437043 0.106856 Al\n0.374160 0.562957 0.393144 Al\n0.621512 0.257780 0.307365 Al\n0.121512 0.742220 0.192635 Al\n0.378488 0.242220 0.807365 Al\n0.878488 0.757780 0.692635 Al\n0.378488 0.742220 0.692635 Al\n0.878488 0.257780 0.807365 Al\n0.621512 0.757780 0.192635 Al\n0.121512 0.242220 0.307365 Al\n0.867233 0.246677 0.203391 P\n0.367233 0.753323 0.296609 P\n0.132767 0.253323 0.703391 P\n0.632767 0.746677 0.796609 P\n0.132767 0.753323 0.796609 P\n0.632767 0.246677 0.703391 P\n0.867233 0.746677 0.296609 P\n0.367233 0.253323 0.203391 P\n0.626905 0.040260 0.337276 P\n0.126905 0.959740 0.162724 P\n0.373095 0.459740 0.837276 P\n0.873095 0.540260 0.662724 P\n0.373095 0.959740 0.662724 P\n0.873095 0.040260 0.837276 P\n0.626905 0.540260 0.162724 P\n0.126905 0.459740 0.337276 P\n0.870795 0.934038 0.580265 P\n0.370795 0.065962 0.919735 P\n0.129205 0.565962 0.080265 P\n0.629205 0.434038 0.419735 P\n0.129205 0.065962 0.419735 P\n0.629205 0.934038 0.080265 P\n0.870795 0.434038 0.919735 P\n0.370795 0.565962 0.580265 P\n0.964694 0.895524 0.942701 H\n0.464694 0.104476 0.557299 H\n0.035306 0.604476 0.442701 H\n0.535306 0.395524 0.057299 H\n0.035306 0.104476 0.057299 H\n0.535306 0.895524 0.442701 H\n0.964694 0.395524 0.557299 H\n0.464694 0.604476 0.942701 H\n0.027923 0.861588 0.028403 H\n0.527923 0.138412 0.471597 H\n0.972077 0.638412 0.528403 H\n0.472077 0.361588 0.971597 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{
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{
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Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 Pb\n0.754218 0.007391 0.017799 Pb\n0.245782 0.982201 0.507391 Pb\n0.245782 0.517799 0.992609 Pb\n0.245782 0.507391 0.517799 Pb\n0.245782 0.992609 0.982201 Pb\n0.004919 0.750000 0.750000 F\n0.995081 0.250000 0.250000 F\n0.504222 0.750000 0.750000 F\n0.495778 0.250000 0.250000 F\n0.749906 0.830130 0.712768 F\n0.749906 0.669870 0.787232 F\n0.749906 0.712768 0.669870 F\n0.749906 0.787232 0.830130 F\n0.250094 0.169870 0.287232 F\n0.250094 0.330130 0.212768 F\n0.250094 0.287232 0.330130 F\n0.250094 0.212768 0.169870 F\n0.259489 0.666643 0.781211 F\n0.259489 0.833357 0.718789 F\n0.259489 0.781211 0.833357 F\n0.259489 0.718789 0.666643 F\n0.740511 0.333357 0.218789 F\n0.740511 0.166643 0.281211 F\n0.740511 0.218789 0.166643 F\n0.740511 0.281211 0.333357 F\n0.000000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.753262 0.782386 0.331966 F\n0.753262 0.717614 0.168034 F\n0.753262 0.331966 0.717614 F\n0.753262 0.168034 0.782386 F\n0.246738 0.217614 0.668034 F\n0.246738 0.282386 0.831966 F\n0.246738 0.668034 0.282386 F\n0.246738 0.831966 0.217614 F\n0.753260 0.217431 0.666904 F\n0.753260 0.282569 0.833096 F\n0.753260 0.666904 0.282569 F\n0.753260 0.833096 0.217431 F\n0.246740 0.782569 0.333096 F\n0.246740 0.717431 0.166904 F\n0.246740 0.333096 0.717431 F\n0.246740 0.166904 0.782569 F\n0.500000 0.750000 0.250000 F\n0.500000 0.250000 0.750000 F\n0.161151 0.828065 0.573563 F\n0.161151 0.671935 0.926437 F\n0.161151 0.573563 0.671935 F\n0.161151 0.926437 0.828065 F\n0.838849 0.171935 0.426437 F\n0.838849 0.328065 0.073563 F\n0.838849 0.426437 0.328065 F\n0.838849 0.073563 0.171935 F\n0.168698 0.861159 0.450060 F\n0.168698 0.638841 0.049940 F\n0.168698 0.450060 0.638841 F\n0.168698 0.049940 0.861159 F\n0.831302 0.138841 0.549940 F\n0.831302 0.361159 0.950060 F\n0.831302 0.549940 0.361159 F\n0.831302 0.950060 0.138841 F\n0.826488 0.847147 0.443286 F\n0.826488 0.652853 0.056714 F\n0.826488 0.443286 0.652853 F\n0.826488 0.056714 0.847147 F\n0.173512 0.152853 0.556714 F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 F\n0.514845 0.577388 0.471277 F\n0.514845 0.922612 0.028723 F\n0.680874 0.051670 0.359744 F\n0.680874 0.448330 0.140256 F\n0.680874 0.359744 0.448330 F\n0.680874 0.140256 0.051670 F\n0.319126 0.948330 0.640256 F\n0.319126 0.551670 0.859744 F\n0.319126 0.640256 0.551670 F\n0.319126 0.859744 0.948330 F\n0.336161 0.055482 0.346019 F\n0.336161 0.444518 0.153981 F\n0.336161 0.346019 0.444518 F\n0.336161 0.153981 0.055482 F\n0.663839 0.944518 0.653981 F\n0.663839 0.555482 0.846019 F\n0.663839 0.653981 0.555482 F\n0.663839 0.846019 0.944518 F\n0.333971 0.929536 0.317215 F\n0.333971 0.570464 0.182785 F\n0.333971 0.317215 0.570464 F\n0.333971 0.182785 0.929536 F\n0.666029 0.070464 0.682785 F\n0.666029 0.429536 0.817215 F\n0.666029 0.682785 0.429536 F\n0.666029 0.817215 0.070464 F\n0.675938 0.925972 0.330970 F\n0.675938 0.574028 0.169030 F\n0.675938 0.330970 0.574028 F\n0.675938 0.169030 0.925972 F\n0.324062 0.074028 0.669030 F\n0.324062 0.425972 0.830970 F\n0.324062 0.669030 0.425972 F\n0.324062 0.830970 0.074028 F\n0.532165 0.008693 0.247904 F\n0.532165 0.491307 0.252096 F\n0.532165 0.247904 0.491307 F\n0.532165 0.252096 0.008693 F\n0.467835 0.991307 0.752096 F\n0.467835 0.508693 0.747904 F\n0.467835 0.752096 0.508693 F\n0.467835 0.747904 0.991307 F\n0.008380 0.979458 0.399066 F\n0.008380 0.520542 0.100934 F\n0.008380 0.399066 0.520542 F\n0.008380 0.100934 0.979458 F\n0.991620 0.020542 0.600934 F\n0.991620 0.479458 0.899066 F\n0.991620 0.600934 0.479458 F\n0.991620 0.899066 0.020542 F\n0.493615 0.894116 0.519468 F\n0.493615 0.605884 0.980532 F\n0.493615 0.519468 0.605884 F\n0.493615 0.980532 0.894116 F\n0.506385 0.105884 0.480532 F\n0.506385 0.394116 0.019468 F\n0.506385 0.480532 0.394116 F\n0.506385 0.019468 0.105884 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
"volume_molar": 8.550004604710418,
"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
"energy_per_atom": -5.657840125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1151.869467,
"band_gap": 5.1029,
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"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Al",
"Tl",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
"volume_molar": 14.97873942007994,
"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1201.52263571,
"energy_per_atom": -7.462873513726708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1135.57063571,
"band_gap": 2.6653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
}
]
}