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{
"id": "mp-1199974",
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"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 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 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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,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.869467,
"band_gap": 5.1029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-1201460",
"created_at": "2022-09-04T14:48:11.375667Z",
"structure_string": "Ba40 In24 F152\n1.0\n15.250207 0.000000 0.000000\n-0.000000 15.250207 0.000000\n0.000000 0.000000 15.796683\nBa In F\n40 24 152\ndirect\n0.271090 0.935316 0.250972 Ba\n0.728910 0.064684 0.750972 Ba\n0.935316 0.728910 0.500972 Ba\n0.064684 0.271090 0.000972 Ba\n0.730166 0.052781 0.247634 Ba\n0.269834 0.947219 0.747634 Ba\n0.052781 0.269834 0.497634 Ba\n0.947219 0.730166 0.997634 Ba\n0.076167 0.723648 0.253062 Ba\n0.923833 0.276352 0.753062 Ba\n0.723648 0.923833 0.503062 Ba\n0.276352 0.076167 0.003062 Ba\n0.916621 0.282877 0.238152 Ba\n0.083379 0.717123 0.738152 Ba\n0.282877 0.083379 0.488152 Ba\n0.717123 0.916621 0.988152 Ba\n0.789611 0.544396 0.265810 Ba\n0.210389 0.455604 0.765810 Ba\n0.544396 0.210389 0.515810 Ba\n0.455604 0.789611 0.015810 Ba\n0.218340 0.435171 0.261925 Ba\n0.781660 0.564829 0.761925 Ba\n0.435171 0.781660 0.511925 Ba\n0.564829 0.218340 0.011925 Ba\n0.602515 0.775775 0.261435 Ba\n0.397485 0.224225 0.761435 Ba\n0.775775 0.397485 0.511435 Ba\n0.224225 0.602515 0.011435 Ba\n0.414149 0.217767 0.264480 Ba\n0.585851 0.782233 0.764480 Ba\n0.217767 0.585851 0.514480 Ba\n0.782233 0.414149 0.014480 Ba\n0.009764 0.973818 0.387716 Ba\n0.990236 0.026182 0.887716 Ba\n0.973818 0.990236 0.637716 Ba\n0.026182 0.009764 0.137716 Ba\n0.469420 0.513427 0.373511 Ba\n0.530580 0.486573 0.873511 Ba\n0.513427 0.530580 0.623511 Ba\n0.486573 0.469420 0.123511 Ba\n0.505060 0.978268 0.375406 In\n0.494940 0.021732 0.875406 In\n0.978268 0.494940 0.625406 In\n0.021732 0.505060 0.125406 In\n0.012096 0.505775 0.388936 In\n0.987904 0.494225 0.888936 In\n0.505775 0.987904 0.638936 In\n0.494225 0.012096 0.138936 In\n0.372316 0.687791 0.239983 In\n0.627684 0.312209 0.739983 In\n0.687791 0.627684 0.489983 In\n0.312209 0.372316 0.989983 In\n0.651521 0.330495 0.266023 In\n0.348479 0.669505 0.766023 In\n0.330495 0.348479 0.516023 In\n0.669505 0.651521 0.016023 In\n0.841238 0.836634 0.240662 In\n0.158762 0.163366 0.740662 In\n0.836634 0.158762 0.490662 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F\n0.048998 0.573422 0.007879 F\n0.451885 0.102135 0.406054 F\n0.548115 0.897865 0.906054 F\n0.102135 0.548115 0.656054 F\n0.897865 0.451885 0.156054 F\n0.027414 0.574547 0.507029 F\n0.972586 0.425453 0.007029 F\n0.574547 0.972586 0.757029 F\n0.425453 0.027414 0.257029 F\n0.736305 0.222581 0.272485 F\n0.263695 0.777419 0.772485 F\n0.222581 0.263695 0.522485 F\n0.777419 0.736305 0.022485 F\n0.272712 0.110686 0.318543 F\n0.727288 0.889314 0.818543 F\n0.110686 0.727288 0.568543 F\n0.889314 0.272712 0.068543 F\n0.728672 0.397582 0.354191 F\n0.271328 0.602418 0.854191 F\n0.397582 0.271328 0.604191 F\n0.602418 0.728672 0.104191 F\n0.902311 0.434061 0.348281 F\n0.097689 0.565939 0.848281 F\n0.434061 0.097689 0.598281 F\n0.565939 0.902311 0.098281 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"In",
"F"
],
"chemical_system": "Ba-F-In",
"density": 5.033606256787653,
"density_atomic": 0.0587944552458635,
"volume": 3673.8158232224923,
"volume_molar": 10.242701858222743,
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{
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{
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{
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{
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"formula_full": "In6 Sn12 P6 H144 C48",
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},
{
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"id": "mp-1197608",
"created_at": "2022-09-04T14:41:57.758656Z",
"structure_string": "Na12 Mg4 P12 H96 O88\n1.0\n-0.000000 -9.268600 0.000000\n-14.764793 -0.000001 0.033371\n0.031474 0.000000 -15.164086\nNa Mg P H O\n12 4 12 96 88\ndirect\n0.966337 0.142677 0.209318 Na\n0.533663 0.642677 0.709318 Na\n0.033663 0.857323 0.790682 Na\n0.466337 0.357323 0.290682 Na\n0.235623 0.247170 0.937727 Na\n0.264377 0.747170 0.437727 Na\n0.764377 0.752830 0.062273 Na\n0.735623 0.252830 0.562273 Na\n0.808678 0.386001 0.204012 Na\n0.691322 0.886001 0.704012 Na\n0.191322 0.613999 0.795988 Na\n0.308678 0.113999 0.295988 Na\n0.956712 0.248813 0.819811 Mg\n0.543287 0.748813 0.319811 Mg\n0.043288 0.751187 0.180189 Mg\n0.456713 0.251187 0.680189 Mg\n0.727378 0.404415 0.901284 P\n0.772621 0.904415 0.401284 P\n0.272622 0.595585 0.098716 P\n0.227379 0.095585 0.598716 P\n0.721033 0.108357 0.909327 P\n0.778967 0.608357 0.409327 P\n0.278967 0.891643 0.090673 P\n0.221033 0.391643 0.590673 P\n0.843209 0.259617 0.016641 P\n0.656791 0.759617 0.516641 P\n0.156791 0.740383 0.983359 P\n0.343209 0.240383 0.483359 P\n0.997203 0.194875 0.653431 H\n0.502797 0.694875 0.153431 H\n0.002797 0.805125 0.346569 H\n0.497203 0.305125 0.846569 H\n0.993788 0.304322 0.655614 H\n0.506212 0.804322 0.155614 H\n0.006212 0.695678 0.344386 H\n0.493788 0.195678 0.844386 H\n0.114281 0.404024 0.844875 H\n0.385719 0.904024 0.344875 H\n0.885719 0.595976 0.155125 H\n0.614281 0.095976 0.655125 H\n0.193791 0.347494 0.767689 H\n0.306209 0.847494 0.267689 H\n0.806209 0.652506 0.232311 H\n0.693791 0.152506 0.732311 H\n0.192959 0.146555 0.769985 H\n0.307041 0.646555 0.269985 H\n0.807041 0.853445 0.230015 H\n0.692959 0.353445 0.730015 H\n0.109670 0.087822 0.843950 H\n0.390330 0.587822 0.343950 H\n0.890330 0.912178 0.156050 H\n0.609670 0.412178 0.656050 H\n0.651173 0.101619 0.239541 H\n0.848827 0.601619 0.739541 H\n0.348827 0.898381 0.760459 H\n0.151173 0.398381 0.260459 H\n0.731968 0.078084 0.326974 H\n0.768032 0.578084 0.826974 H\n0.268032 0.921916 0.673026 H\n0.231968 0.421916 0.173026 H\n0.763010 0.314215 0.377918 H\n0.736990 0.814215 0.877918 H\n0.236990 0.685785 0.622082 H\n0.263010 0.185785 0.122082 H\n0.713673 0.235600 0.313346 H\n0.786327 0.735600 0.813346 H\n0.286327 0.764400 0.686654 H\n0.213673 0.264400 0.186654 H\n0.874900 0.021075 0.054542 H\n0.625100 0.521075 0.554542 H\n0.125100 0.978925 0.945458 H\n0.374900 0.478925 0.445458 H\n0.033257 0.000748 0.087384 H\n0.466743 0.500748 0.587384 H\n0.966743 0.999252 0.912616 H\n0.533257 0.499252 0.412616 H\n0.977567 0.196312 0.396340 H\n0.522433 0.696312 0.896340 H\n0.022433 0.803688 0.603660 H\n0.477567 0.303688 0.103660 H\n0.119550 0.244520 0.363633 H\n0.380450 0.744520 0.863633 H\n0.880450 0.755480 0.636367 H\n0.619550 0.255480 0.136367 H\n0.626819 0.535049 0.261363 H\n0.873181 0.035049 0.761363 H\n0.373181 0.464951 0.738637 H\n0.126819 0.964951 0.238637 H\n0.544363 0.517186 0.174181 H\n0.955637 0.017186 0.674181 H\n0.455637 0.482814 0.825819 H\n0.044363 0.982814 0.325819 H\n0.318059 0.411946 0.039308 H\n0.181941 0.911946 0.539308 H\n0.681941 0.588054 0.960692 H\n0.818059 0.088054 0.460692 H\n0.444907 0.381573 0.975778 H\n0.055093 0.881573 0.475778 H\n0.555093 0.618427 0.024222 H\n0.944907 0.118427 0.524222 H\n0.433535 0.115135 0.977950 H\n0.066465 0.615135 0.477950 H\n0.566465 0.884865 0.022050 H\n0.933535 0.384865 0.522050 H\n0.301113 0.069247 0.026966 H\n0.198887 0.569247 0.526966 H\n0.698887 0.930753 0.973034 H\n0.801113 0.430753 0.473034 H\n0.874699 0.492836 0.047749 H\n0.625301 0.992836 0.547749 H\n0.125301 0.507164 0.952251 H\n0.374699 0.007164 0.452251 H\n0.025773 0.494835 0.097274 H\n0.474227 0.994835 0.597274 H\n0.974227 0.505165 0.902726 H\n0.525773 0.005165 0.402726 H\n0.982202 0.494254 0.336815 H\n0.517798 0.994254 0.836815 H\n0.017798 0.505746 0.663185 H\n0.482202 0.005746 0.163185 H\n0.967904 0.391977 0.361467 H\n0.532096 0.891977 0.861467 H\n0.032096 0.608023 0.638533 H\n0.467904 0.108023 0.138533 H\n0.562944 0.404172 0.891846 O\n0.937056 0.904172 0.391846 O\n0.437056 0.595828 0.108154 O\n0.062944 0.095828 0.608154 O\n0.802038 0.350523 0.828041 O\n0.697962 0.850523 0.328041 O\n0.197962 0.649477 0.171959 O\n0.302038 0.149477 0.671959 O\n0.790870 0.499628 0.916943 O\n0.709130 0.999628 0.416944 O\n0.209130 0.500372 0.083057 O\n0.290870 0.000372 0.583056 O\n0.761370 0.353611 0.995554 O\n0.738630 0.853611 0.495554 O\n0.238630 0.646389 0.004446 O\n0.261370 0.146389 0.504446 O\n0.793405 0.024543 0.948616 O\n0.706595 0.524543 0.448616 O\n0.206595 0.975457 0.051384 O\n0.293405 0.475457 0.551384 O\n0.559301 0.097537 0.891172 O\n0.940699 0.597537 0.391172 O\n0.440699 0.902463 0.108828 O\n0.059301 0.402463 0.608828 O\n0.803712 0.144496 0.828562 O\n0.696289 0.644497 0.328562 O\n0.196288 0.855504 0.171438 O\n0.303711 0.355503 0.671438 O\n0.723471 0.186546 0.986199 O\n0.776529 0.686546 0.486200 O\n0.276529 0.813454 0.013801 O\n0.223471 0.313454 0.513800 O\n0.854193 0.255987 0.114982 O\n0.645807 0.755987 0.614982 O\n0.145807 0.744013 0.885018 O\n0.354193 0.244013 0.385018 O\n0.975681 0.249699 0.959070 O\n0.524319 0.749700 0.459070 O\n0.024319 0.750301 0.040930 O\n0.475681 0.250300 0.540930 O\n0.948772 0.248576 0.681169 O\n0.551228 0.748576 0.181169 O\n0.051228 0.751424 0.318831 O\n0.448772 0.251424 0.818831 O\n0.131093 0.341601 0.820511 O\n0.368907 0.841601 0.320511 O\n0.868907 0.658399 0.179489 O\n0.631093 0.158399 0.679489 O\n0.127733 0.150937 0.821848 O\n0.372268 0.650937 0.321849 O\n0.872267 0.849063 0.178152 O\n0.627732 0.349063 0.678151 O\n0.734087 0.121003 0.277046 O\n0.765913 0.621003 0.777046 O\n0.265913 0.878997 0.722954 O\n0.234087 0.378997 0.222954 O\n0.703861 0.301678 0.325660 O\n0.796139 0.801678 0.825660 O\n0.296139 0.698322 0.674340 O\n0.203861 0.198322 0.174340 O\n0.933324 0.012968 0.108790 O\n0.566676 0.512968 0.608790 O\n0.066676 0.987032 0.891210 O\n0.433324 0.487032 0.391210 O\n0.024433 0.224080 0.344181 O\n0.475567 0.724080 0.844181 O\n0.975567 0.775920 0.655819 O\n0.524433 0.275920 0.155819 O\n0.605611 0.486635 0.218570 O\n0.894389 0.986635 0.718570 O\n0.394389 0.513365 0.781430 O\n0.105611 0.013365 0.281430 O\n0.370799 0.357863 0.017375 O\n0.129202 0.857863 0.517375 O\n0.629201 0.642137 0.982625 O\n0.870798 0.142137 0.482625 O\n0.352341 0.128251 0.019025 O\n0.147658 0.628251 0.519024 O\n0.647659 0.871749 0.980975 O\n0.852342 0.371749 0.480976 O\n0.918844 0.496107 0.106511 O\n0.581155 0.996107 0.606511 O\n0.081156 0.503893 0.893489 O\n0.418845 0.003893 0.393489 O\n0.990182 0.432011 0.311636 O\n0.509818 0.932011 0.811636 O\n0.009819 0.567989 0.688364 O\n0.490182 0.067989 0.188364 O\n",
"nsites": 212,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 1.800021990506561,
"density_atomic": 0.10215982891169935,
"volume": 2075.179669527831,
"volume_molar": 5.894822675559849,
"formula_full": "Na12 Mg4 P12 H96 O88",
"formula_reduced": "Na3MgP3(H12O11)2",
"formula_anonymous": "AB3C3D22E24",
"energy": -1217.42687218,
"energy_per_atom": -5.742579585754717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.97087218,
"band_gap": 4.9619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.710000Z",
"spacegroup": 14
}
]
}