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{
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{
"id": "mp-1197902",
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"structure_string": "H28 Pb12 C16 O26\n1.0\n7.357926 0.000000 0.000000\n-0.094670 11.885058 0.000000\n-2.563284 -5.296783 12.591895\nH Pb C O\n28 12 16 26\ndirect\n0.284154 0.551279 0.341895 H\n0.715846 0.448721 0.658105 H\n0.065634 0.540978 0.336588 H\n0.934366 0.459022 0.663412 H\n0.758320 0.488272 0.474503 H\n0.241680 0.511728 0.525497 H\n0.867915 0.619308 0.470193 H\n0.132085 0.380692 0.529807 H\n0.630326 0.617459 0.486149 H\n0.369674 0.382541 0.513851 H\n0.512198 0.134270 0.320443 H\n0.487802 0.865730 0.679557 H\n0.570004 0.293210 0.365909 H\n0.429996 0.706790 0.634091 H\n0.332983 0.236239 0.342443 H\n0.667017 0.763761 0.657557 H\n0.925905 0.860479 0.503142 H\n0.074095 0.139521 0.496858 H\n0.148990 0.930118 0.512210 H\n0.851010 0.069882 0.487790 H\n0.135959 0.800990 0.544146 H\n0.864041 0.199010 0.455854 H\n0.615039 0.230002 0.631684 H\n0.384961 0.769998 0.368316 H\n0.576570 0.101962 0.663751 H\n0.423430 0.898038 0.336249 H\n0.384172 0.181622 0.633472 H\n0.615828 0.818378 0.366528 H\n0.659978 0.411545 0.083086 Pb\n0.340022 0.588455 0.916914 Pb\n0.931337 0.220081 0.208908 Pb\n0.068663 0.779919 0.791092 Pb\n0.144589 0.408462 0.070291 Pb\n0.855411 0.591538 0.929709 Pb\n0.860180 0.089594 0.919255 Pb\n0.139820 0.910406 0.080745 Pb\n0.049564 0.277792 0.780204 Pb\n0.950436 0.722208 0.219796 Pb\n0.334681 0.090613 0.913556 Pb\n0.665319 0.909387 0.086444 Pb\n0.668865 0.511560 0.327868 C\n0.331135 0.488440 0.672132 C\n0.735354 0.563829 0.447237 C\n0.264646 0.436171 0.552763 C\n0.439002 0.204966 0.199714 C\n0.560998 0.795034 0.800286 C\n0.463514 0.219163 0.314315 C\n0.536486 0.780837 0.685685 C\n0.073389 0.967017 0.663979 C\n0.926611 0.032983 0.336021 C\n0.068702 0.884696 0.548620 C\n0.931298 0.115304 0.451380 C\n0.563121 0.274129 0.789137 C\n0.436879 0.725871 0.210863 C\n0.530817 0.192542 0.671912 C\n0.469183 0.807458 0.328088 C\n0.891138 0.283712 0.075480 O\n0.108862 0.716288 0.924520 O\n0.888994 0.033720 0.077187 O\n0.111006 0.966280 0.922813 O\n0.105360 0.463131 0.917378 O\n0.894640 0.536869 0.082622 O\n0.107818 0.217139 0.919461 O\n0.892182 0.782861 0.080539 O\n0.178972 0.596920 0.366730 O\n0.821028 0.403080 0.633270 O\n0.798243 0.485772 0.272219 O\n0.201757 0.514228 0.727781 O\n0.498795 0.492929 0.287005 O\n0.501205 0.507071 0.712995 O\n0.275598 0.193743 0.144610 O\n0.724402 0.806257 0.855390 O\n0.582920 0.198724 0.158396 O\n0.417080 0.801276 0.841604 O\n0.425971 0.309647 0.833863 O\n0.574029 0.690353 0.166137 O\n0.731417 0.302449 0.841415 O\n0.268583 0.697551 0.158585 O\n0.237915 0.000753 0.722657 O\n0.762085 0.999247 0.277343 O\n0.923942 0.996445 0.695622 O\n0.076058 0.003555 0.304378 O\n",
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{
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"created_at": "2022-09-04T14:39:07.929531Z",
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{
"id": "mp-1096334",
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{
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{
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"id": "mp-1247386",
"created_at": "2022-09-04T14:39:07.946310Z",
"structure_string": "Rb12 B4 N8\n1.0\n6.902229 0.000000 0.015703\n0.000000 9.187251 0.000000\n-3.527305 0.000000 8.848101\nRb B N\n12 4 8\ndirect\n0.253256 0.046958 0.995544 Rb\n0.746744 0.546958 0.504456 Rb\n0.746744 0.953042 0.004456 Rb\n0.253256 0.453042 0.495544 Rb\n0.233324 0.461435 0.886208 Rb\n0.766675 0.961435 0.613792 Rb\n0.766675 0.538565 0.113792 Rb\n0.233324 0.038565 0.386208 Rb\n0.741677 0.295352 0.810626 Rb\n0.258323 0.795352 0.689374 Rb\n0.258323 0.704648 0.189374 Rb\n0.741677 0.204648 0.310626 Rb\n0.207505 0.174745 0.681225 B\n0.792495 0.674745 0.818775 B\n0.792495 0.825255 0.318775 B\n0.207505 0.325255 0.181225 B\n0.390138 0.099027 0.729213 N\n0.609862 0.599027 0.770787 N\n0.609862 0.900973 0.270787 N\n0.390138 0.400973 0.229213 N\n0.025427 0.251090 0.634049 N\n0.974573 0.751090 0.865951 N\n0.974573 0.748910 0.365951 N\n0.025427 0.248910 0.134049 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"B",
"N"
],
"chemical_system": "B-N-Rb",
"density": 3.4917859599867396,
"density_atomic": 0.04273586680271719,
"volume": 561.5891707729222,
"volume_molar": 14.091537648692567,
"formula_full": "Rb12 B4 N8",
"formula_reduced": "Rb3BN2",
"formula_anonymous": "AB2C3",
"energy": -116.4868633,
"energy_per_atom": -4.853619304166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.5988633,
"band_gap": 1.2192000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.873000Z",
"spacegroup": 14
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}