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{
"id": "mp-1202078",
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"structure_string": "Si24 Bi4 H216 C72 N16 Cl4\n1.0\n-0.000000 -9.410662 0.000000\n-8.880920 4.705332 0.083609\n-0.144637 0.000000 -47.740882\nSi Bi H C N Cl\n24 4 216 72 16 4\ndirect\n0.754136 0.575477 0.434351 Si\n0.178658 0.424523 0.065649 Si\n0.245864 0.424523 0.565649 Si\n0.821342 0.575477 0.934351 Si\n0.065388 0.005902 0.422420 Si\n0.059486 0.994098 0.077580 Si\n0.934612 0.994098 0.577580 Si\n0.940514 0.005902 0.922420 Si\n0.206739 0.816542 0.454342 Si\n0.390197 0.183458 0.045658 Si\n0.793261 0.183458 0.545658 Si\n0.609803 0.816542 0.954342 Si\n0.713379 0.396328 0.330772 Si\n0.317051 0.603672 0.169228 Si\n0.286621 0.603672 0.669228 Si\n0.682949 0.396328 0.830772 Si\n0.841916 0.800925 0.310542 Si\n0.040992 0.199075 0.189458 Si\n0.158084 0.199075 0.689458 Si\n0.959008 0.800925 0.810542 Si\n0.117525 0.714354 0.298663 Si\n0.403171 0.285646 0.201337 Si\n0.882475 0.285646 0.701337 Si\n0.596829 0.714354 0.798663 Si\n0.034211 0.674884 0.376524 Bi\n0.359328 0.325116 0.123476 Bi\n0.965789 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"nsites": 336,
"nelements": 6,
"elements": [
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"H",
"C",
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],
"chemical_system": "Bi-C-Cl-H-N-Si",
"density": 1.231180812606401,
"density_atomic": 0.08420896297499673,
"volume": 3990.074074416103,
"volume_molar": 7.151424916357288,
"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
"formula_reduced": "Si6BiH54C18N4Cl",
"formula_anonymous": "ABC4D6E18F54",
"energy": -1754.2271095899996,
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"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 15
},
{
"id": "mp-1224636",
"created_at": "2022-09-04T14:44:21.666881Z",
"structure_string": "K3 Rb5 Te4 H24 S4 O40\n1.0\n6.658849 0.000000 0.000000\n0.014483 11.532959 0.000000\n0.018856 3.961484 13.210979\nK Rb Te H S O\n3 5 4 24 4 40\ndirect\n0.478151 0.152667 0.144022 K\n0.978268 0.347151 0.855972 K\n0.521559 0.846936 0.856007 K\n0.018038 0.652454 0.144374 Rb\n0.496788 0.397988 0.359154 Rb\n0.996771 0.101698 0.641157 Rb\n0.503213 0.601694 0.641208 Rb\n0.003467 0.898764 0.359025 Rb\n0.000214 0.499726 0.500587 Te\n0.500008 0.999978 0.500056 Te\n0.000156 0.001210 0.999647 Te\n0.499210 0.499732 0.999082 Te\n0.256117 0.365259 0.611302 H\n0.755871 0.134161 0.389278 H\n0.744459 0.634723 0.389912 H\n0.244111 0.865685 0.610774 H\n0.323649 0.096851 0.922221 H\n0.822516 0.402910 0.077270 H\n0.676881 0.904186 0.077162 H\n0.176087 0.595895 0.921119 H\n0.941869 0.141671 0.103446 H\n0.442210 0.357588 0.896414 H\n0.058004 0.858927 0.896793 H\n0.556166 0.641256 0.102901 H\n0.007867 0.328505 0.418977 H\n0.507681 0.171472 0.581137 H\n0.992030 0.671627 0.581433 H\n0.491961 0.828594 0.419001 H\n0.787926 0.366440 0.635915 H\n0.288282 0.133295 0.364392 H\n0.212430 0.633312 0.365285 H\n0.711744 0.866622 0.635647 H\n0.243653 0.911829 0.137992 H\n0.743805 0.589122 0.861325 H\n0.756447 0.089658 0.861517 H\n0.256500 0.409760 0.138059 H\n0.989364 0.264122 0.245845 S\n0.489564 0.234299 0.754343 S\n0.010469 0.734485 0.754319 S\n0.512006 0.766215 0.246473 S\n0.264618 0.432358 0.545736 O\n0.764523 0.067128 0.454948 O\n0.735705 0.566870 0.455032 O\n0.235427 0.932846 0.545247 O\n0.236864 0.104955 0.979369 O\n0.736669 0.396115 0.019521 O\n0.763611 0.897016 0.019689 O\n0.263198 0.603858 0.978081 O\n0.881407 0.434410 0.635294 O\n0.382130 0.065314 0.365212 O\n0.120088 0.564686 0.366287 O\n0.617973 0.934631 0.634898 O\n0.499629 0.889914 0.171440 O\n0.999422 0.609987 0.828316 O\n0.500826 0.109929 0.828509 O\n0.000409 0.387770 0.170786 O\n0.121135 0.262190 0.334996 O\n0.621318 0.237382 0.664783 O\n0.878641 0.737631 0.664937 O\n0.377046 0.762942 0.334915 O\n0.093699 0.917237 0.136764 O\n0.593759 0.584915 0.862316 O\n0.906618 0.086431 0.862785 O\n0.406476 0.414633 0.136434 O\n0.065638 0.171029 0.199614 O\n0.565789 0.326577 0.801357 O\n0.934142 0.826638 0.801621 O\n0.441077 0.672394 0.199841 O\n0.918564 0.351689 0.468968 O\n0.418142 0.148266 0.531346 O\n0.081428 0.648077 0.531612 O\n0.581683 0.851693 0.468749 O\n0.857032 0.119271 0.051081 O\n0.357177 0.381088 0.948329 O\n0.143180 0.882943 0.948208 O\n0.638915 0.619038 0.049647 O\n0.776844 0.239002 0.278742 O\n0.277045 0.260022 0.721818 O\n0.222898 0.760189 0.721499 O\n0.723746 0.742465 0.280732 O\n",
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"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-K-O-Rb-S-Te",
"density": 3.023774029833038,
"density_atomic": 0.07885242790150904,
"volume": 1014.5534148919846,
"volume_molar": 7.637229341272765,
"formula_full": "K3 Rb5 Te4 H24 S4 O40",
"formula_reduced": "K3Rb5Te4H24(SO10)4",
"formula_anonymous": "A3B4C4D5E24F40",
"energy": -449.18345122,
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"id": "mp-560721",
"created_at": "2022-09-04T14:42:52.902583Z",
"structure_string": "Na4 Ca4 Be4 Si8 O24 F4\n1.0\n7.457213 0.000000 0.000000\n0.000000 7.473689 0.000000\n0.000000 0.000000 10.093087\nNa Ca Be Si O F\n4 4 4 8 24 4\ndirect\n0.103872 0.182826 0.255563 Na\n0.396128 0.817174 0.755563 Na\n0.603872 0.317174 0.744437 Na\n0.896128 0.682826 0.244437 Na\n0.076808 0.145091 0.739383 Ca\n0.423192 0.854909 0.239383 Ca\n0.576808 0.354909 0.260617 Ca\n0.923192 0.645091 0.760617 Ca\n0.119041 0.859401 0.967438 Be\n0.880959 0.359401 0.532562 Be\n0.619041 0.640599 0.032562 Be\n0.380959 0.140599 0.467438 Be\n0.400048 0.141924 0.976784 Si\n0.763199 0.990728 0.998993 Si\n0.099952 0.858076 0.476784 Si\n0.736801 0.009272 0.498993 Si\n0.599952 0.641924 0.523216 Si\n0.900048 0.358076 0.023216 Si\n0.236801 0.490728 0.501007 Si\n0.263199 0.509272 0.001007 Si\n0.352067 0.342767 0.910933 O\n0.920382 0.911897 0.903017 O\n0.598988 0.086127 0.910517 O\n0.420382 0.588103 0.096983 O\n0.852067 0.157233 0.089067 O\n0.823957 0.162643 0.593444 O\n0.901012 0.913873 0.410517 O\n0.676043 0.837357 0.093444 O\n0.401012 0.586127 0.589483 O\n0.647933 0.842767 0.589067 O\n0.176043 0.662643 0.906556 O\n0.754167 0.491832 0.089427 O\n0.147933 0.657233 0.410933 O\n0.745833 0.508168 0.589427 O\n0.409740 0.144697 0.135851 O\n0.590260 0.644697 0.364149 O\n0.254167 0.008168 0.910573 O\n0.909740 0.355303 0.864149 O\n0.323957 0.337357 0.406556 O\n0.245833 0.991832 0.410573 O\n0.579618 0.088103 0.403017 O\n0.098988 0.413873 0.089483 O\n0.090260 0.855303 0.635851 O\n0.079618 0.411897 0.596983 O\n0.878754 0.352607 0.374261 F\n0.378754 0.147393 0.625739 F\n0.621246 0.647393 0.874261 F\n0.121246 0.852607 0.125739 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Na-O-Si",
"density": 2.8722270717138696,
"density_atomic": 0.08533076729827081,
"volume": 562.5169152905613,
"volume_molar": 7.057408424501577,
"formula_full": "Na4 Ca4 Be4 Si8 O24 F4",
"formula_reduced": "NaCaBeSi2O6F",
"formula_anonymous": "ABCDE2F6",
"energy": -355.76680425,
"energy_per_atom": -7.411808421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.43080425,
"band_gap": 5.510999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.997000Z",
"spacegroup": 19
},
{
"id": "mp-755754",
"created_at": "2022-09-04T14:42:48.220814Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n0.131868 6.771745 5.074220\n0.131695 -6.771890 5.074419\n8.682680 0.000107 0.253556\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.628235 0.631214 0.245447 Na\n0.128266 0.131218 0.245477 Na\n0.618767 0.121746 0.754575 Na\n0.118786 0.621775 0.754563 Na\n0.512731 0.249634 0.103368 Li\n0.012719 0.749629 0.103318 Li\n0.500365 0.737249 0.896676 Li\n0.000350 0.237249 0.896688 Li\n0.352345 0.889617 0.278663 Li\n0.852357 0.389648 0.278572 Li\n0.860322 0.897611 0.721316 Li\n0.360422 0.397701 0.721412 Li\n0.260584 0.518977 0.350904 Mn\n0.731085 0.489360 0.648984 Mn\n0.760653 0.019013 0.350873 Mn\n0.231189 0.989529 0.649058 Mn\n0.482403 0.237208 0.410075 P\n0.982436 0.737238 0.410062 P\n0.512809 0.767603 0.589926 P\n0.012786 0.267555 0.589949 P\n0.741094 0.976351 0.038940 C\n0.241120 0.476374 0.038967 C\n0.273621 0.008872 0.961094 C\n0.773606 0.508843 0.961025 C\n0.322795 0.040478 0.100038 O\n0.822787 0.540520 0.099954 O\n0.709509 0.927200 0.899988 O\n0.209500 0.427195 0.900033 O\n0.867506 0.098282 0.066552 O\n0.367543 0.598302 0.066540 O\n0.151694 0.882475 0.933493 O\n0.651670 0.382414 0.933499 O\n0.641035 0.900989 0.152963 O\n0.141070 0.401025 0.153013 O\n0.349002 0.108940 0.847073 O\n0.848961 0.608840 0.846953 O\n0.428080 0.365798 0.308689 O\n0.928134 0.865833 0.308652 O\n0.384167 0.821828 0.691359 O\n0.884121 0.321792 0.691334 O\n0.631465 0.207303 0.316863 O\n0.131506 0.707335 0.316853 O\n0.542807 0.618569 0.683115 O\n0.042732 0.118510 0.683143 O\n0.339765 0.072785 0.426410 O\n0.839791 0.572802 0.426323 O\n0.677184 0.910307 0.573559 O\n0.177180 0.410233 0.573644 O\n0.454578 0.724098 0.424992 O\n0.954601 0.224092 0.424991 O\n0.525857 0.295395 0.575036 O\n0.025905 0.795447 0.575010 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7491562801030676,
"density_atomic": 0.08720994072728924,
"volume": 596.2623018241366,
"volume_molar": 6.905337522051067,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -379.18279434,
"energy_per_atom": -7.291976814230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.27479434,
"band_gap": 2.3055000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.269000Z",
"spacegroup": 4
}
]
}