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{
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{
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{
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{
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"volume": 239.90358500461178,
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"formula_full": "Ca3 Ag3 Pb3",
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"formula_anonymous": "ABC",
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},
{
"id": "mp-23536",
"created_at": "2022-09-04T14:48:20.789642Z",
"structure_string": "Sb1 I3 Cl8\n1.0\n7.577203 0.000000 0.000000\n-1.508949 7.687966 0.000000\n-0.510724 -0.750938 8.074302\nSb I Cl\n1 3 8\ndirect\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 I\n0.678538 0.762203 0.836696 I\n0.321462 0.237797 0.163304 I\n0.730854 0.307002 0.559171 Cl\n0.269146 0.692998 0.440829 Cl\n0.509629 0.763743 0.074831 Cl\n0.490371 0.236257 0.925169 Cl\n0.849956 0.757072 0.538827 Cl\n0.150044 0.242928 0.461173 Cl\n0.896184 0.467505 0.214453 Cl\n0.103816 0.532495 0.785547 Cl\n",
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],
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"formula_full": "Sb1 I3 Cl8",
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"energy": -33.41466338,
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{
"id": "mp-1340542",
"created_at": "2022-09-04T14:48:20.793000Z",
"structure_string": "Ca2 W10 O14\n1.0\n1.635939 -5.395356 0.000000\n1.635939 5.395356 0.000000\n0.000000 0.000000 18.669792\nCa W O\n2 10 14\ndirect\n0.183268 0.816732 0.750000 Ca\n0.816732 0.183268 0.250000 Ca\n0.685165 0.314835 0.573233 W\n0.558813 0.441187 0.147293 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.441187 0.558813 0.852707 W\n0.314835 0.685165 0.426767 W\n0.314835 0.685165 0.073233 W\n0.685165 0.314835 0.926767 W\n0.441187 0.558813 0.647293 W\n0.558813 0.441187 0.352707 W\n0.301700 0.698300 0.952933 O\n0.698300 0.301700 0.047067 O\n0.698300 0.301700 0.452933 O\n0.301700 0.698300 0.547067 O\n0.810942 0.189058 0.831427 O\n0.189058 0.810942 0.168573 O\n0.189058 0.810942 0.331427 O\n0.810942 0.189058 0.668573 O\n0.093171 0.906829 0.863848 O\n0.906829 0.093171 0.136152 O\n0.906829 0.093171 0.363848 O\n0.093171 0.906829 0.636152 O\n0.526484 0.473516 0.750000 O\n0.473516 0.526484 0.250000 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Ca-O-W",
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"formula_full": "Ca2 W10 O14",
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"spacegroup": 63
},
{
"id": "mp-1147581",
"created_at": "2022-09-04T14:48:20.798562Z",
"structure_string": "Ba2 Cu1 S2 Cl2\n1.0\n-2.331468 2.331468 8.590620\n2.331468 -2.331468 8.590620\n2.331468 2.331468 -8.590620\nBa Cu S Cl\n2 1 2 2\ndirect\n0.626896 0.626896 0.000000 Ba\n0.373104 0.373104 0.000000 Ba\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.185061 0.185061 0.000000 Cl\n0.814939 0.814939 0.000000 Cl\n",
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{
"id": "mp-1221009",
"created_at": "2022-09-04T14:48:20.808679Z",
"structure_string": "Na1 Pr3 Mn4 O12\n1.0\n7.733063 0.000000 0.000000\n0.000000 5.507636 0.000000\n0.000000 0.036634 5.517107\nNa Pr Mn O\n1 3 4 12\ndirect\n0.000000 0.495196 0.478783 Na\n0.000000 0.009243 0.963576 Pr\n0.500000 0.507979 0.535365 Pr\n0.500000 0.997583 0.031058 Pr\n0.244824 0.001555 0.497908 Mn\n0.755692 0.500067 0.003881 Mn\n0.755176 0.001555 0.497908 Mn\n0.244308 0.500067 0.003881 Mn\n0.223222 0.206410 0.207412 O\n0.783095 0.274687 0.723815 O\n0.710185 0.779148 0.779436 O\n0.298054 0.727703 0.274912 O\n0.289815 0.779148 0.779436 O\n0.701946 0.727703 0.274912 O\n0.776778 0.206410 0.207412 O\n0.216905 0.274687 0.723815 O\n0.000000 0.574396 0.019201 O\n0.000000 0.928457 0.515655 O\n0.500000 0.435473 0.987840 O\n0.500000 0.072533 0.493794 O\n",
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{
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{
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"structure_string": "Li6 Sc1 Fe5 Si12 O36\n1.0\n6.618931 0.000000 0.000000\n2.125853 9.306093 0.000000\n2.092910 1.999750 10.645417\nLi Sc Fe Si O\n6 1 5 12 36\ndirect\n0.250312 0.083667 0.333147 Li\n0.252190 0.413340 0.664928 Li\n0.748605 0.251184 0.000059 Li\n0.250057 0.751027 0.002547 Li\n0.749212 0.583510 0.332796 Li\n0.744695 0.920537 0.664688 Li\n0.102195 0.681359 0.784389 Sc\n0.102306 0.014785 0.117940 Fe\n0.103333 0.348914 0.450380 Fe\n0.896888 0.318412 0.216334 Fe\n0.896321 0.651940 0.546970 Fe\n0.895312 0.987025 0.883200 Fe\n0.206688 0.002751 0.615179 Si\n0.386581 0.046588 0.842310 Si\n0.208204 0.330231 0.950361 Si\n0.385566 0.382087 0.175006 Si\n0.615003 0.284306 0.491697 Si\n0.206988 0.668247 0.281048 Si\n0.792501 0.332820 0.717826 Si\n0.385809 0.715276 0.505573 Si\n0.617087 0.618299 0.825238 Si\n0.793220 0.666426 0.053665 Si\n0.612847 0.951450 0.158934 Si\n0.793278 0.998814 0.384357 Si\n0.117658 0.140841 0.512750 O\n0.355565 0.049779 0.697123 O\n0.031253 0.248516 0.051308 O\n0.373472 0.034613 0.148963 O\n0.356940 0.214315 0.865433 O\n0.201532 0.304478 0.273065 O\n0.113525 0.467365 0.849709 O\n0.648686 0.114840 0.471194 O\n0.032239 0.584120 0.381929 O\n0.375609 0.366986 0.481167 O\n0.796394 0.029631 0.060812 O\n0.645214 0.283601 0.636375 O\n0.354741 0.381579 0.030833 O\n0.204404 0.634177 0.601522 O\n0.884581 0.194943 0.819699 O\n0.625224 0.299614 0.185414 O\n0.968900 0.082321 0.284002 O\n0.646358 0.450155 0.802603 O\n0.352382 0.551787 0.194829 O\n0.026910 0.924176 0.715478 O\n0.378587 0.702085 0.818315 O\n0.112425 0.806978 0.180915 O\n0.798869 0.362215 0.393809 O\n0.654653 0.614472 0.968948 O\n0.354660 0.719095 0.360703 O\n0.200907 0.970479 0.940024 O\n0.626022 0.633156 0.514498 O\n0.968637 0.415488 0.616558 O\n0.350457 0.882788 0.531659 O\n0.885308 0.527044 0.154344 O\n0.794957 0.696983 0.723533 O\n0.642931 0.782289 0.138516 O\n0.625924 0.963244 0.851943 O\n0.967663 0.752100 0.955593 O\n0.644234 0.950965 0.303363 O\n0.886980 0.859786 0.484487 O\n",
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{
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"structure_string": "La3 Al11\n1.0\n-2.223108 5.061211 6.576952\n2.223108 -5.061211 6.576952\n2.223108 5.061211 -6.576952\nLa Al\n3 11\ndirect\n0.000000 0.000000 0.000000 La\n0.683775 0.683775 0.000000 La\n0.316225 0.316225 0.000000 La\n0.500000 0.000000 0.500000 Al\n0.714487 0.500000 0.214487 Al\n0.285513 0.500000 0.785513 Al\n0.033042 0.665076 0.367966 Al\n0.966958 0.334924 0.632034 Al\n0.702890 0.334924 0.367966 Al\n0.297110 0.665076 0.632034 Al\n0.135799 0.862011 0.273788 Al\n0.864201 0.137989 0.726212 Al\n0.411777 0.137989 0.273788 Al\n0.588223 0.862011 0.726212 Al\n",
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"id": "mp-770781",
"created_at": "2022-09-04T14:48:20.804970Z",
"structure_string": "Li4 Co4 B8 O20\n1.0\n5.181420 5.139748 0.000000\n-5.181420 5.139748 0.000000\n0.000000 4.959273 8.298182\nLi Co B O\n4 4 8 20\ndirect\n0.837487 0.162513 0.750000 Li\n0.380018 0.619982 0.750000 Li\n0.619982 0.380018 0.250000 Li\n0.162513 0.837487 0.250000 Li\n0.961871 0.651019 0.647792 Co\n0.651019 0.961871 0.147792 Co\n0.348981 0.038129 0.852208 Co\n0.038129 0.348981 0.352208 Co\n0.762627 0.769598 0.906156 B\n0.737757 0.398863 0.973330 B\n0.769598 0.762627 0.406156 B\n0.398863 0.737757 0.473330 B\n0.601137 0.262243 0.526670 B\n0.230402 0.237373 0.593844 B\n0.262243 0.601137 0.026670 B\n0.237373 0.230402 0.093844 B\n0.704861 0.913274 0.965789 O\n0.859374 0.828849 0.744097 O\n0.913274 0.704861 0.465789 O\n0.818722 0.405324 0.821295 O\n0.334165 0.771631 0.888350 O\n0.828849 0.859374 0.244097 O\n0.568839 0.716417 0.513857 O\n0.283583 0.431161 0.986143 O\n0.405324 0.818722 0.321295 O\n0.771631 0.334165 0.388350 O\n0.228369 0.665835 0.611650 O\n0.594676 0.181278 0.678705 O\n0.716417 0.568839 0.013857 O\n0.431161 0.283583 0.486143 O\n0.171151 0.140626 0.755903 O\n0.665835 0.228369 0.111650 O\n0.181278 0.594676 0.178705 O\n0.086726 0.295139 0.534211 O\n0.140626 0.171151 0.255903 O\n0.295139 0.086726 0.034211 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 2.5171128166742958,
"density_atomic": 0.08145146987282674,
"volume": 441.9809741458093,
"volume_molar": 7.393532332077734,
"formula_full": "Li4 Co4 B8 O20",
"formula_reduced": "LiCoB2O5",
"formula_anonymous": "ABC2D5",
"energy": -271.75558832,
"energy_per_atom": -7.548766342222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.46358832000004,
"band_gap": 0.8749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0097584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.802000Z",
"spacegroup": 15
}
]
}