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{
"id": "mp-720328",
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"structure_string": "K1 Mg8 Al17 Si19 O72\n1.0\n9.980098 0.000000 0.000000\n-4.978517 8.680804 0.000000\n-0.019034 -0.015042 18.857079\nK Mg Al Si O\n1 8 17 19 72\ndirect\n0.007181 0.024041 0.919715 K\n0.333315 0.666514 0.126141 Mg\n0.333206 0.666206 0.625618 Mg\n0.338080 0.661449 0.376190 Mg\n0.329502 0.659614 0.872664 Mg\n0.657834 0.321831 0.127554 Mg\n0.658210 0.320555 0.625780 Mg\n0.659002 0.325165 0.373409 Mg\n0.665433 0.331854 0.872384 Mg\n0.000810 0.500988 0.874937 Al\n0.106657 0.375157 0.999055 Al\n0.103671 0.372380 0.499474 Al\n0.729580 0.633882 0.251783 Al\n0.732392 0.633781 0.750812 Al\n0.898753 0.269132 0.250190 Al\n0.894451 0.269871 0.748772 Al\n0.500186 0.488712 0.376016 Al\n0.500490 0.490244 0.874756 Al\n0.731777 0.096900 0.000997 Al\n0.731740 0.094861 0.500836 Al\n0.373105 0.261187 0.000020 Al\n0.370749 0.261440 0.500096 Al\n0.496177 0.001090 0.125494 Al\n0.496446 0.000361 0.625315 Al\n0.362460 0.101296 0.250276 Al\n0.364172 0.102944 0.749494 Al\n0.622770 0.899293 0.250258 Si\n0.623581 0.898260 0.749771 Si\n0.630311 0.723609 0.000464 Si\n0.630356 0.723512 0.500302 Si\n0.269276 0.891531 0.999475 Si\n0.272004 0.894580 0.500177 Si\n0.502697 0.493286 0.624502 Si\n0.096020 0.731640 0.250063 Si\n0.100535 0.732564 0.749550 Si\n0.272391 0.377404 0.250301 Si\n0.270080 0.376642 0.749925 Si\n0.903362 0.632480 0.000075 Si\n0.907586 0.638498 0.499002 Si\n0.001397 0.504442 0.126812 Si\n0.001863 0.505758 0.624170 Si\n0.001703 0.504234 0.375581 Si\n0.503165 0.495013 0.124954 Si\n0.495389 0.998174 0.374795 Si\n0.495706 0.998749 0.874756 Si\n0.693376 0.904315 0.003132 O\n0.686443 0.901271 0.504892 O\n0.680306 0.777100 0.254554 O\n0.681985 0.776532 0.755798 O\n0.505090 0.859402 0.180871 O\n0.504645 0.857989 0.680999 O\n0.511695 0.869866 0.324078 O\n0.513953 0.871738 0.824204 O\n0.345402 0.854372 0.069215 O\n0.347243 0.853157 0.568765 O\n0.349209 0.866390 0.424905 O\n0.349211 0.867478 0.925250 O\n0.522868 0.640574 0.073947 O\n0.523897 0.639414 0.573754 O\n0.517528 0.644210 0.430779 O\n0.519710 0.644053 0.931313 O\n0.227153 0.906955 0.249367 O\n0.223115 0.911766 0.746290 O\n0.081015 0.775921 0.995330 O\n0.085340 0.775021 0.496103 O\n0.358874 0.482764 0.175062 O\n0.357156 0.480307 0.674428 O\n0.355333 0.493648 0.818183 O\n0.355891 0.493948 0.318870 O\n0.121262 0.647208 0.322078 O\n0.135919 0.651832 0.817795 O\n0.126599 0.646601 0.179122 O\n0.125400 0.649510 0.675791 O\n0.924095 0.698004 0.246537 O\n0.927536 0.699913 0.749263 O\n0.129154 0.489640 0.078821 O\n0.135273 0.500723 0.424027 O\n0.132038 0.495582 0.575849 O\n0.146890 0.507863 0.929274 O\n0.227255 0.301413 0.997828 O\n0.244133 0.326934 0.498643 O\n0.780434 0.695134 0.002348 O\n0.774633 0.685954 0.498968 O\n0.886212 0.540129 0.075908 O\n0.882038 0.532685 0.427091 O\n0.885054 0.538054 0.572075 O\n0.868290 0.522601 0.931919 O\n0.093074 0.327212 0.245807 O\n0.089918 0.323526 0.746941 O\n0.870264 0.363225 0.174220 O\n0.873730 0.360191 0.327973 O\n0.859178 0.352077 0.823555 O\n0.871520 0.362842 0.670614 O\n0.650200 0.523688 0.172597 O\n0.651338 0.524286 0.671853 O\n0.651128 0.506067 0.322355 O\n0.651682 0.508786 0.821960 O\n0.922788 0.223189 0.991045 O\n0.916518 0.237410 0.494416 O\n0.756758 0.077333 0.249162 O\n0.761363 0.073912 0.747332 O\n0.484849 0.351161 0.077861 O\n0.485105 0.349437 0.577990 O\n0.497950 0.344480 0.428815 O\n0.495803 0.344642 0.928061 O\n0.644057 0.135879 0.072049 O\n0.641195 0.133742 0.570840 O\n0.640815 0.115029 0.422165 O\n0.639765 0.114228 0.923330 O\n0.485288 0.137929 0.178574 O\n0.488096 0.138802 0.678659 O\n0.472935 0.120746 0.327544 O\n0.470536 0.119935 0.828136 O\n0.305580 0.237868 0.253719 O\n0.303085 0.236541 0.755248 O\n0.296524 0.061721 0.000718 O\n0.304735 0.065023 0.502827 O\n",
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"elements": [
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"Mg",
"Al",
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"O"
],
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"volume": 1633.6882180503972,
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"formula_full": "K1 Mg8 Al17 Si19 O72",
"formula_reduced": "KMg8Al17Si19O72",
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"energy": -919.58194993,
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"updated_at": "2021-11-28T01:34:44.972000Z",
"spacegroup": 1
},
{
"id": "mp-27380",
"created_at": "2022-09-04T14:39:06.212919Z",
"structure_string": "Fe2 Mo6 S8\n1.0\n6.491000 0.000000 0.000000\n-0.671425 6.478985 0.000000\n-0.148605 -0.859534 6.469550\nFe Mo S\n2 6 8\ndirect\n0.997102 0.147676 0.905151 Fe\n0.002898 0.852324 0.094849 Fe\n0.779437 0.590465 0.450126 Mo\n0.220563 0.409535 0.549874 Mo\n0.457245 0.781590 0.598061 Mo\n0.542755 0.218410 0.401939 Mo\n0.583686 0.462992 0.777321 Mo\n0.416314 0.537008 0.222679 Mo\n0.735536 0.359958 0.120520 S\n0.264464 0.640042 0.879480 S\n0.796479 0.813329 0.785691 S\n0.203521 0.186671 0.214309 S\n0.641578 0.860022 0.268911 S\n0.358422 0.139978 0.731089 S\n0.144370 0.723468 0.385294 S\n0.855630 0.276532 0.614706 S\n",
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"elements": [
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"Mo",
"S"
],
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"density": 5.760489911217189,
"density_atomic": 0.05880676989589126,
"volume": 272.07751808721423,
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"formula_full": "Fe2 Mo6 S8",
"formula_reduced": "FeMo3S4",
"formula_anonymous": "AB3C4",
"energy": -125.97772813,
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"updated_at": "2021-11-28T01:34:26.107000Z",
"spacegroup": 2
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{
"id": "mp-541318",
"created_at": "2022-09-04T14:39:06.225704Z",
"structure_string": "Cs2 Ti6 Si4 P12 O50\n1.0\n4.181378 -7.242358 0.000000\n4.181378 7.242358 0.000000\n0.000000 0.000000 17.528521\nCs Ti Si P O\n2 6 4 12 50\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.022324 Ti\n0.333333 0.666667 0.477676 Ti\n0.666667 0.333333 0.977676 Ti\n0.666667 0.333333 0.522324 Ti\n0.666667 0.333333 0.250000 Ti\n0.333333 0.666667 0.750000 Ti\n0.000000 0.000000 0.091334 Si\n0.000000 0.000000 0.408666 Si\n0.000000 0.000000 0.908666 Si\n0.000000 0.000000 0.591334 Si\n0.384066 0.332238 0.109152 P\n0.667762 0.051829 0.109152 P\n0.948171 0.615934 0.109152 P\n0.667762 0.615934 0.390848 P\n0.948171 0.332238 0.390848 P\n0.384066 0.051829 0.390848 P\n0.615934 0.667762 0.890848 P\n0.332238 0.948171 0.890848 P\n0.051829 0.384066 0.890848 P\n0.332238 0.384066 0.609152 P\n0.051829 0.667762 0.609152 P\n0.615934 0.948171 0.609152 P\n0.117975 0.599780 0.089557 O\n0.400220 0.518196 0.089557 O\n0.481804 0.882025 0.089557 O\n0.400220 0.882025 0.410443 O\n0.481804 0.599780 0.410443 O\n0.117975 0.518196 0.410443 O\n0.882025 0.400220 0.910443 O\n0.599780 0.481804 0.910443 O\n0.518196 0.117975 0.910443 O\n0.599780 0.117975 0.589557 O\n0.518196 0.400220 0.589557 O\n0.882025 0.481804 0.589557 O\n0.807650 0.253405 0.456073 O\n0.746595 0.554246 0.456073 O\n0.445754 0.192350 0.456073 O\n0.746595 0.192350 0.043927 O\n0.445754 0.253405 0.043927 O\n0.807650 0.554246 0.043927 O\n0.192350 0.746595 0.543927 O\n0.253405 0.445754 0.543927 O\n0.554246 0.807650 0.543927 O\n0.253405 0.807650 0.956073 O\n0.554246 0.746595 0.956073 O\n0.192350 0.445754 0.956073 O\n0.478836 0.345784 0.185261 O\n0.654216 0.133053 0.185261 O\n0.866947 0.521164 0.185261 O\n0.654216 0.521164 0.314739 O\n0.866947 0.345784 0.314739 O\n0.478836 0.133053 0.314739 O\n0.521164 0.654216 0.814739 O\n0.345784 0.866947 0.814739 O\n0.133053 0.478836 0.814739 O\n0.345784 0.478836 0.685261 O\n0.133053 0.654216 0.685261 O\n0.521164 0.866947 0.685261 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.022194 0.829972 0.124720 O\n0.170028 0.192223 0.124720 O\n0.807777 0.977806 0.124720 O\n0.170028 0.977806 0.375280 O\n0.807777 0.829972 0.375280 O\n0.022194 0.192223 0.375280 O\n0.977806 0.170028 0.875280 O\n0.829972 0.807777 0.875280 O\n0.192223 0.022194 0.875280 O\n0.829972 0.022194 0.624720 O\n0.192223 0.170028 0.624720 O\n0.977806 0.807777 0.624720 O\n",
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"formula_full": "Cs2 Ti6 Si4 P12 O50",
"formula_reduced": "CsTi3Si2P6O25",
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"updated_at": "2021-11-28T01:34:43.310000Z",
"spacegroup": 163
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{
"id": "mp-707172",
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"structure_string": "K6 P8 H10 O28\n1.0\n4.521760 8.729400 0.000000\n-4.521760 8.729400 0.000000\n0.000000 7.037380 8.601798\nK P H O\n6 8 10 28\ndirect\n0.438810 0.561190 0.750000 K\n0.561190 0.438810 0.250000 K\n0.208218 0.095375 0.615743 K\n0.904625 0.791782 0.884257 K\n0.791782 0.904625 0.384257 K\n0.095375 0.208218 0.115743 K\n0.873501 0.485025 0.807091 P\n0.514975 0.126499 0.692909 P\n0.126499 0.514975 0.192909 P\n0.485025 0.873501 0.307091 P\n0.729227 0.207501 0.983949 P\n0.792499 0.270773 0.516051 P\n0.270773 0.792499 0.016051 P\n0.207501 0.729227 0.483949 P\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.507007 0.149746 0.051723 H\n0.850254 0.492993 0.448277 H\n0.492993 0.850254 0.948277 H\n0.149746 0.507007 0.551723 H\n0.726755 0.776874 0.730813 H\n0.223126 0.273245 0.769187 H\n0.273245 0.223126 0.269187 H\n0.776874 0.726755 0.230813 H\n0.859111 0.492983 0.945010 O\n0.507017 0.140889 0.554990 O\n0.140889 0.507017 0.054990 O\n0.492983 0.859111 0.445010 O\n0.800723 0.676841 0.687734 O\n0.323159 0.199277 0.812266 O\n0.199277 0.323159 0.312266 O\n0.676841 0.800723 0.187734 O\n0.056217 0.381005 0.711970 O\n0.618995 0.943783 0.788030 O\n0.943783 0.618995 0.288030 O\n0.381005 0.056217 0.211970 O\n0.733850 0.403317 0.861086 O\n0.596683 0.266150 0.638914 O\n0.266150 0.596683 0.138914 O\n0.403317 0.733850 0.361086 O\n0.911029 0.067876 0.922726 O\n0.932124 0.088971 0.577274 O\n0.088971 0.932124 0.077274 O\n0.067876 0.911029 0.422726 O\n0.677023 0.186942 0.146768 O\n0.813058 0.322977 0.353232 O\n0.322977 0.813058 0.853232 O\n0.186942 0.677023 0.646768 O\n0.585581 0.215771 0.953162 O\n0.784229 0.414419 0.546838 O\n0.414419 0.784229 0.046838 O\n0.215771 0.585581 0.453162 O\n",
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"formula_full": "K6 P8 H10 O28",
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"spacegroup": 15
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{
"id": "mp-1211067",
"created_at": "2022-09-04T14:39:06.291229Z",
"structure_string": "Li2 Tm4 Br10\n1.0\n3.330217 9.171285 0.000000\n-3.330217 9.171285 0.000000\n0.000000 2.225775 7.672344\nLi Tm Br\n2 4 10\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.172711 0.725261 0.968646 Tm\n0.827289 0.274739 0.031354 Tm\n0.274739 0.827289 0.531354 Tm\n0.725261 0.172711 0.468646 Tm\n0.111198 0.888802 0.250000 Br\n0.888802 0.111198 0.750000 Br\n0.870831 0.742718 0.108488 Br\n0.129169 0.257282 0.891512 Br\n0.257282 0.129169 0.391512 Br\n0.742718 0.870831 0.608488 Br\n0.672299 0.510942 0.321060 Br\n0.327701 0.489058 0.678940 Br\n0.489058 0.327701 0.178940 Br\n0.510942 0.672299 0.821060 Br\n",
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{
"id": "mp-1245623",
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"structure_string": "Li2 Mn4 N6\n1.0\n5.464041 -0.012166 0.000000\n-2.743021 4.750514 0.000000\n0.000000 0.000000 4.951892\nLi Mn N\n2 4 6\ndirect\n0.000000 0.665564 0.461128 Li\n0.000000 0.334436 0.961128 Li\n0.338108 0.330702 0.489606 Mn\n0.661891 0.992594 0.489606 Mn\n0.661891 0.669298 0.989606 Mn\n0.338108 0.007406 0.989606 Mn\n0.380607 0.337417 0.855966 N\n0.619393 0.956809 0.855966 N\n0.619393 0.662583 0.355966 N\n0.380607 0.043191 0.355966 N\n0.000000 0.719278 0.919727 N\n0.000000 0.280722 0.419727 N\n",
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{
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"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}