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{
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{
"id": "mp-861259",
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"structure_string": "Li12 V4 B8 O24\n1.0\n0.068162 2.288987 7.770504\n5.091045 6.498806 0.046852\n-4.986848 6.500920 0.060443\nLi V B O\n12 4 8 24\ndirect\n0.926514 0.543711 0.364251 Li\n0.926587 0.043729 0.864083 Li\n0.073504 0.456319 0.635734 Li\n0.073404 0.956245 0.135924 Li\n0.261237 0.179468 0.859428 Li\n0.261275 0.679580 0.359498 Li\n0.738799 0.820500 0.140542 Li\n0.738750 0.320420 0.640494 Li\n0.614867 0.536592 0.207953 Li\n0.614971 0.036342 0.707901 Li\n0.385066 0.463442 0.792075 Li\n0.385052 0.963559 0.292116 Li\n0.273894 0.854496 0.704184 V\n0.726200 0.645275 0.795973 V\n0.273658 0.354749 0.204129 V\n0.726223 0.145594 0.295693 V\n0.570585 0.166020 0.000192 B\n0.570610 0.665996 0.500405 B\n0.429496 0.833963 0.999662 B\n0.429347 0.334007 0.499659 B\n0.911572 0.327551 0.991327 B\n0.911393 0.827286 0.491641 B\n0.088423 0.672662 0.008453 B\n0.088517 0.172576 0.508582 B\n0.401036 0.437115 0.336659 O\n0.401179 0.936984 0.836710 O\n0.599017 0.563084 0.663499 O\n0.599031 0.062944 0.163250 O\n0.780415 0.347182 0.134009 O\n0.780377 0.846458 0.634475 O\n0.219608 0.653086 0.865775 O\n0.219537 0.153114 0.365757 O\n0.027428 0.180001 0.984999 O\n0.027439 0.679934 0.485055 O\n0.972558 0.820133 0.014850 O\n0.972556 0.319992 0.515114 O\n0.410637 0.278346 0.997718 O\n0.410634 0.778221 0.497846 O\n0.589450 0.721625 0.002113 O\n0.589347 0.221669 0.502170 O\n0.685607 0.150758 0.854988 O\n0.685628 0.650726 0.355179 O\n0.314488 0.849172 0.144955 O\n0.314376 0.349243 0.644911 O\n0.086813 0.533915 0.147506 O\n0.087212 0.033758 0.647591 O\n0.912948 0.466328 0.852331 O\n0.912737 0.966131 0.352644 O\n",
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},
{
"id": "mp-21616",
"created_at": "2022-09-04T14:48:14.933975Z",
"structure_string": "Mn8 Be6 Ge6 S2 O24\n1.0\n8.557329 0.000000 0.000000\n0.000000 8.557329 0.000000\n0.000000 0.000000 8.557329\nMn Be Ge S O\n8 6 6 2 24\ndirect\n0.832301 0.167699 0.832301 Mn\n0.832301 0.832301 0.167699 Mn\n0.167699 0.832301 0.832301 Mn\n0.332301 0.332301 0.667699 Mn\n0.332301 0.667699 0.332301 Mn\n0.167699 0.167699 0.167699 Mn\n0.667699 0.667699 0.667699 Mn\n0.667699 0.332301 0.332301 Mn\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.250000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.634568 0.909029 0.645898 O\n0.634568 0.090971 0.354102 O\n0.909029 0.645898 0.634568 O\n0.090971 0.645898 0.365432 O\n0.645898 0.634568 0.909029 O\n0.354102 0.365432 0.909029 O\n0.865432 0.854102 0.409029 O\n0.865432 0.145898 0.590971 O\n0.134568 0.854102 0.590971 O\n0.145898 0.590971 0.865432 O\n0.590971 0.134568 0.854102 O\n0.590971 0.865432 0.145898 O\n0.854102 0.409029 0.865432 O\n0.409029 0.865432 0.854102 O\n0.134568 0.145898 0.409029 O\n0.365432 0.909029 0.354102 O\n0.365432 0.090971 0.645898 O\n0.090971 0.354102 0.634568 O\n0.909029 0.354102 0.365432 O\n0.645898 0.365432 0.090971 O\n0.354102 0.634568 0.090971 O\n0.409029 0.134568 0.145898 O\n0.145898 0.409029 0.134568 O\n0.854102 0.590971 0.134568 O\n",
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"formula_full": "Mn8 Be6 Ge6 S2 O24",
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{
"id": "mp-768554",
"created_at": "2022-09-04T14:39:19.751385Z",
"structure_string": "Na8 V4 B4 P4 O28\n1.0\n0.000788 6.392085 0.001272\n0.475866 0.001770 11.022502\n9.029949 0.000045 -5.336644\nNa V B P O\n8 4 4 4 28\ndirect\n0.995791 0.223771 0.210747 Na\n0.996284 0.724079 0.211088 Na\n0.503417 0.224034 0.211595 Na\n0.504012 0.724018 0.211150 Na\n0.495986 0.776041 0.789002 Na\n0.496506 0.275875 0.788669 Na\n0.003627 0.776098 0.788651 Na\n0.004208 0.276147 0.789150 Na\n0.749593 0.058210 0.338093 V\n0.249522 0.941770 0.661884 V\n0.750457 0.558109 0.337979 V\n0.249953 0.441903 0.662065 V\n0.750072 0.404334 0.082480 B\n0.749970 0.904306 0.082528 B\n0.250171 0.595709 0.917574 B\n0.250074 0.095675 0.917437 B\n0.250418 0.585773 0.442714 P\n0.249704 0.085884 0.442748 P\n0.749999 0.414219 0.557298 P\n0.749575 0.914110 0.557220 P\n0.250146 0.180727 0.055588 O\n0.250227 0.680762 0.055636 O\n0.750078 0.819212 0.944367 O\n0.750123 0.319282 0.944411 O\n0.750244 0.551715 0.153665 O\n0.749423 0.051683 0.153727 O\n0.250292 0.448324 0.846385 O\n0.249507 0.948270 0.846222 O\n0.749909 0.370220 0.199871 O\n0.750260 0.870370 0.200076 O\n0.250023 0.629814 0.800180 O\n0.250414 0.129592 0.799883 O\n0.750063 0.273281 0.420973 O\n0.750757 0.773163 0.420971 O\n0.249967 0.726708 0.579023 O\n0.250461 0.226820 0.579063 O\n0.250789 0.464732 0.478823 O\n0.249496 0.964741 0.478718 O\n0.749922 0.535268 0.521216 O\n0.748840 0.035206 0.521164 O\n0.055073 0.573526 0.347900 O\n0.054480 0.074196 0.348138 O\n0.445502 0.573926 0.347895 O\n0.444834 0.073577 0.347680 O\n0.554980 0.426196 0.652214 O\n0.554537 0.925656 0.651883 O\n0.945422 0.426266 0.652011 O\n0.944893 0.926702 0.652247 O\n",
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{
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"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.540262 0.000000 0.000000\n0.000000 7.376335 0.000000\n0.000000 0.000000 14.370642\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.278998 Na\n0.250000 0.500000 0.221002 Na\n0.750000 0.500000 0.778998 Na\n0.250000 0.500000 0.721002 Na\n0.750000 0.000000 0.428428 Cd\n0.250000 0.000000 0.571572 Cd\n0.750000 0.000000 0.928428 Cd\n0.250000 0.000000 0.071572 Cd\n0.000000 0.950832 0.750000 H\n0.000000 0.049168 0.250000 H\n0.291990 0.331900 0.430233 H\n0.500000 0.950832 0.250000 H\n0.208010 0.668100 0.430233 H\n0.791990 0.331900 0.569767 H\n0.708010 0.668100 0.569767 H\n0.500000 0.049168 0.750000 H\n0.791990 0.668100 0.069767 H\n0.291990 0.668100 0.930233 H\n0.208010 0.331900 0.930233 H\n0.708010 0.331900 0.069767 H\n0.631870 0.704601 0.087012 C\n0.000000 0.101314 0.750000 C\n0.868130 0.295399 0.087012 C\n0.500000 0.898686 0.750000 C\n0.500000 0.101314 0.250000 C\n0.631870 0.295399 0.587012 C\n0.000000 0.898686 0.250000 C\n0.368130 0.295399 0.912988 C\n0.868130 0.704601 0.587012 C\n0.368130 0.704601 0.412988 C\n0.131870 0.295399 0.412988 C\n0.131870 0.704601 0.912988 C\n0.461475 0.385674 0.853167 O\n0.440820 0.157927 0.957813 O\n0.606151 0.182167 0.311456 O\n0.059180 0.157927 0.457813 O\n0.038525 0.614326 0.853167 O\n0.940820 0.842073 0.542187 O\n0.440820 0.842073 0.457813 O\n0.606151 0.817833 0.811456 O\n0.893849 0.182167 0.811456 O\n0.559180 0.842073 0.042187 O\n0.393849 0.817833 0.688544 O\n0.961475 0.614326 0.646833 O\n0.961475 0.385674 0.146833 O\n0.106151 0.817833 0.188544 O\n0.538525 0.385674 0.646833 O\n0.106151 0.182167 0.688544 O\n0.393849 0.182167 0.188544 O\n0.559180 0.157927 0.542187 O\n0.059180 0.842073 0.957813 O\n0.538525 0.614326 0.146833 O\n0.893849 0.817833 0.311456 O\n0.940820 0.157927 0.042187 O\n0.038525 0.385674 0.353167 O\n0.461475 0.614326 0.353167 O\n",
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{
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"structure_string": "Na12 Co4 P4 C4 O28\n1.0\n-0.011603 -0.005654 6.615887\n9.008561 5.301554 -0.020843\n-8.916534 5.363740 0.009493\nNa Co P C O\n12 4 4 4 28\ndirect\n0.486879 0.505498 0.499968 Na\n0.486297 0.005752 0.002247 Na\n0.984444 0.497225 0.499963 Na\n0.984252 0.998979 0.002712 Na\n0.225169 0.301333 0.138365 Na\n0.223048 0.800599 0.638291 Na\n0.720432 0.696444 0.863723 Na\n0.719193 0.197257 0.364759 Na\n0.490731 0.491688 0.000414 Na\n0.488128 0.991836 0.497584 Na\n0.991103 0.500228 0.997391 Na\n0.992259 0.006740 0.498997 Na\n0.747191 0.663279 0.370084 Co\n0.234150 0.830809 0.121577 Co\n0.746531 0.161408 0.868599 Co\n0.243314 0.339062 0.628685 Co\n0.238810 0.664548 0.316535 P\n0.238209 0.162971 0.816607 P\n0.737473 0.336271 0.682354 P\n0.735858 0.835449 0.181601 P\n0.737269 0.328953 0.172280 C\n0.735953 0.829358 0.672436 C\n0.238182 0.670304 0.829121 C\n0.239839 0.174530 0.330607 C\n0.741997 0.192698 0.141914 O\n0.741378 0.692766 0.640971 O\n0.234970 0.808982 0.867977 O\n0.239937 0.312811 0.367129 O\n0.732105 0.430957 0.309475 O\n0.730438 0.930544 0.810040 O\n0.232757 0.574042 0.690346 O\n0.237931 0.076999 0.192254 O\n0.050616 0.160581 0.909035 O\n0.051058 0.663368 0.409557 O\n0.549468 0.839866 0.090807 O\n0.550834 0.341985 0.591975 O\n0.425235 0.167910 0.910474 O\n0.425337 0.668146 0.410296 O\n0.924234 0.831005 0.086838 O\n0.924862 0.333576 0.589084 O\n0.738154 0.362594 0.067975 O\n0.736528 0.864049 0.568908 O\n0.247867 0.629872 0.928445 O\n0.242400 0.136139 0.431605 O\n0.237217 0.528135 0.165474 O\n0.238312 0.026833 0.665565 O\n0.739776 0.469942 0.835056 O\n0.740885 0.969868 0.333547 O\n0.229241 0.305959 0.804360 O\n0.233342 0.807386 0.303880 O\n0.728534 0.691065 0.191077 O\n0.728273 0.191404 0.691037 O\n",
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{
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"id": "mp-649982",
"created_at": "2022-09-04T14:42:13.431627Z",
"structure_string": "Sb16 Pb18 S42\n1.0\n6.033385 6.943596 0.000000\n-6.033385 6.943596 0.000000\n0.000000 6.528332 24.462692\nSb Pb S\n16 18 42\ndirect\n0.538686 0.422279 0.076549 Sb\n0.102594 0.456322 0.877798 Sb\n0.844474 0.175410 0.523248 Sb\n0.711190 0.192002 0.684386 Sb\n0.577721 0.461314 0.423451 Sb\n0.897406 0.543678 0.122202 Sb\n0.192002 0.711190 0.184386 Sb\n0.155526 0.824590 0.476752 Sb\n0.807998 0.288810 0.815614 Sb\n0.543678 0.897406 0.622202 Sb\n0.824590 0.155526 0.976752 Sb\n0.175410 0.844474 0.023248 Sb\n0.288810 0.807998 0.315614 Sb\n0.461314 0.577721 0.923451 Sb\n0.422279 0.538686 0.576549 Sb\n0.456322 0.102594 0.377798 Sb\n0.786317 0.756991 0.808373 Pb\n0.906807 0.133842 0.360475 Pb\n0.503727 0.963311 0.090669 Pb\n0.133842 0.906807 0.860475 Pb\n0.541450 0.458550 0.250000 Pb\n0.458550 0.541450 0.750000 Pb\n0.803179 0.699010 0.981092 Pb\n0.300990 0.196821 0.518908 Pb\n0.756991 0.786317 0.308373 Pb\n0.963311 0.503727 0.590669 Pb\n0.866158 0.093193 0.139525 Pb\n0.496273 0.036689 0.909331 Pb\n0.196821 0.300990 0.018908 Pb\n0.036689 0.496273 0.409331 Pb\n0.699010 0.803179 0.481092 Pb\n0.093193 0.866158 0.639525 Pb\n0.213683 0.243009 0.191627 Pb\n0.243009 0.213683 0.691627 Pb\n0.317874 0.872173 0.544550 S\n0.225530 0.488890 0.254011 S\n0.519377 0.746254 0.401197 S\n0.067979 0.189145 0.601645 S\n0.193959 0.538757 0.499206 S\n0.384215 0.395655 0.868789 S\n0.893867 0.330789 0.196127 S\n0.538757 0.193959 0.999206 S\n0.165577 0.068753 0.952453 S\n0.725258 0.919030 0.683111 S\n0.615785 0.604345 0.131211 S\n0.105485 0.894515 0.250000 S\n0.189145 0.067979 0.101645 S\n0.789927 0.457766 0.348535 S\n0.931247 0.834423 0.547547 S\n0.774470 0.511110 0.745989 S\n0.806041 0.461243 0.500794 S\n0.488890 0.225530 0.754011 S\n0.210073 0.542234 0.651465 S\n0.457766 0.789927 0.848535 S\n0.253746 0.480623 0.098803 S\n0.932021 0.810855 0.398355 S\n0.542234 0.210073 0.151465 S\n0.746254 0.519377 0.901197 S\n0.461243 0.806041 0.000794 S\n0.480623 0.253746 0.598803 S\n0.669211 0.106133 0.303873 S\n0.395655 0.384215 0.368789 S\n0.604345 0.615785 0.631211 S\n0.274742 0.080970 0.316889 S\n0.127827 0.682126 0.955450 S\n0.511110 0.774470 0.245989 S\n0.810855 0.932021 0.898355 S\n0.068753 0.165577 0.452453 S\n0.330789 0.893867 0.696127 S\n0.682126 0.127827 0.455450 S\n0.834423 0.931247 0.047547 S\n0.894515 0.105485 0.750000 S\n0.080970 0.274742 0.816889 S\n0.106133 0.669211 0.803873 S\n0.919030 0.725258 0.183111 S\n0.872173 0.317874 0.044550 S\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.690942131954312,
"density_atomic": 0.037079499702455346,
"volume": 2049.6500926350795,
"volume_molar": 16.2411596928888,
"formula_full": "Sb16 Pb18 S42",
"formula_reduced": "Sb8(Pb3S7)3",
"formula_anonymous": "A8B9C21",
"energy": -356.71050907999995,
"energy_per_atom": -4.693559329999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.58450908,
"band_gap": 1.4464999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0101643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.531000Z",
"spacegroup": 15
}
]
}