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{
"id": "mp-35327",
"created_at": "2022-09-04T14:46:18.733817Z",
"structure_string": "Al2 C6 N6\n1.0\n7.351799 0.000000 0.000000\n0.000000 7.351799 0.000000\n0.000000 0.000000 5.205420\nAl C N\n2 6 6\ndirect\n0.000000 0.500000 0.992924 Al\n0.500000 0.000000 0.007076 Al\n0.801386 0.301386 0.997602 C\n0.000000 0.500000 0.392053 C\n0.500000 0.000000 0.607947 C\n0.301386 0.198614 0.002398 C\n0.198614 0.698614 0.997602 C\n0.698614 0.801386 0.002398 C\n0.810532 0.689468 0.996811 N\n0.689468 0.189468 0.003189 N\n0.500000 0.000000 0.384028 N\n0.000000 0.500000 0.615972 N\n0.189468 0.310532 0.996811 N\n0.310532 0.810532 0.003189 N\n",
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{
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"structure_string": "Ba2 Sr2 Bi2 Sb2 O12\n1.0\n6.052453 0.006419 -0.021761\n0.008143 6.086743 0.016531\n-0.029958 0.024563 8.573170\nBa Sr Bi Sb O\n2 2 2 2 12\ndirect\n0.994729 0.027532 0.250105 Ba\n0.005271 0.972468 0.749895 Ba\n0.508003 0.536633 0.247918 Sr\n0.491997 0.463367 0.752082 Sr\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.235704 0.200218 0.967482 O\n0.267101 0.694444 0.545448 O\n0.764296 0.799782 0.032518 O\n0.732899 0.305556 0.454552 O\n0.312291 0.727533 0.956433 O\n0.197779 0.236244 0.540232 O\n0.687709 0.272467 0.043567 O\n0.802221 0.763756 0.459768 O\n0.435800 0.964301 0.230924 O\n0.086444 0.492385 0.270148 O\n0.564200 0.035699 0.769076 O\n0.913556 0.507615 0.729852 O\n",
"nsites": 20,
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"formula_full": "Ba2 Sr2 Bi2 Sb2 O12",
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"updated_at": "2021-11-28T01:37:22.274000Z",
"spacegroup": 2
},
{
"id": "mp-550593",
"created_at": "2022-09-04T14:46:20.415692Z",
"structure_string": "Li4 C1 O4\n1.0\n2.915968 -2.999849 0.000000\n2.915968 2.999849 0.000000\n-0.170174 0.000000 4.180072\nLi C O\n4 1 4\ndirect\n0.768117 0.768117 0.768117 Li\n0.794373 0.224678 0.224678 Li\n0.224678 0.224678 0.794373 Li\n0.224678 0.794373 0.224678 Li\n0.480900 0.480900 0.480900 C\n0.679438 0.679438 0.289685 O\n0.275334 0.275334 0.275334 O\n0.289685 0.679438 0.679438 O\n0.679438 0.289685 0.679438 O\n",
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"formula_full": "Li4 C1 O4",
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"spacegroup": 160
},
{
"id": "mp-626994",
"created_at": "2022-09-04T14:46:19.071591Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.256393 0.000000 0.000000\n0.000000 7.074409 0.000000\n0.000000 5.568632 9.029098\nBa H O\n8 16 16\ndirect\n0.875547 0.351867 0.906972 Ba\n0.624453 0.351867 0.406972 Ba\n0.124453 0.648133 0.093028 Ba\n0.375547 0.648133 0.593028 Ba\n0.953785 0.929836 0.334899 Ba\n0.546215 0.929836 0.834899 Ba\n0.046215 0.070164 0.665101 Ba\n0.453785 0.070164 0.165101 Ba\n0.103961 0.668169 0.716114 H\n0.396039 0.668169 0.216114 H\n0.896039 0.331831 0.283886 H\n0.603961 0.331831 0.783886 H\n0.155808 0.198152 0.029320 H\n0.344192 0.198152 0.529320 H\n0.844192 0.801848 0.970680 H\n0.655808 0.801848 0.470680 H\n0.256375 0.170795 0.850914 H\n0.243625 0.170795 0.350914 H\n0.743625 0.829205 0.149086 H\n0.756375 0.829205 0.649086 H\n0.194904 0.553479 0.395502 H\n0.305096 0.553479 0.895502 H\n0.805096 0.446521 0.604498 H\n0.694904 0.446521 0.104498 H\n0.029338 0.697070 0.635262 O\n0.470662 0.697070 0.135262 O\n0.970662 0.302930 0.364738 O\n0.529338 0.302930 0.864738 O\n0.141777 0.254939 0.097195 O\n0.358223 0.254939 0.597195 O\n0.858223 0.745061 0.902805 O\n0.641777 0.745061 0.402805 O\n0.154516 0.103715 0.901625 O\n0.345484 0.103715 0.401625 O\n0.845484 0.896285 0.098375 O\n0.654516 0.896285 0.598375 O\n0.219153 0.710093 0.325877 O\n0.280847 0.710093 0.825877 O\n0.780847 0.289907 0.674123 O\n0.719153 0.289907 0.174123 O\n",
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"density": 4.315958071999688,
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"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -230.14894526,
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"updated_at": "2021-11-28T01:37:28.035000Z",
"spacegroup": 14
},
{
"id": "mp-707961",
"created_at": "2022-09-04T14:46:21.357791Z",
"structure_string": "K4 B12 H24 O32\n1.0\n3.147023 9.131357 0.000000\n-3.147023 9.131357 0.000000\n0.000000 5.047002 16.239351\nK B H O\n4 12 24 32\ndirect\n0.921544 0.078456 0.250000 K\n0.078456 0.921544 0.750000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.133773 0.153441 0.388790 B\n0.846559 0.866227 0.111210 B\n0.866227 0.846559 0.611210 B\n0.153441 0.133773 0.888790 B\n0.478433 0.420945 0.381446 B\n0.579055 0.521567 0.118554 B\n0.521567 0.579055 0.618554 B\n0.420945 0.478433 0.881446 B\n0.609156 0.593037 0.358392 B\n0.406963 0.390844 0.141608 B\n0.390844 0.406963 0.641608 B\n0.593037 0.609156 0.858392 B\n0.573678 0.933702 0.096587 H\n0.066298 0.426322 0.403413 H\n0.426322 0.066298 0.903413 H\n0.933702 0.573678 0.596587 H\n0.380187 0.930438 0.094669 H\n0.069562 0.619813 0.405331 H\n0.619813 0.069562 0.905331 H\n0.930438 0.380187 0.594669 H\n0.106227 0.321342 0.218377 H\n0.678658 0.893773 0.281623 H\n0.893773 0.678658 0.781623 H\n0.321342 0.106227 0.718377 H\n0.840645 0.150748 0.574494 H\n0.849252 0.159355 0.925506 H\n0.159355 0.849252 0.425506 H\n0.150748 0.840645 0.074494 H\n0.878338 0.716512 0.355442 H\n0.283488 0.121662 0.144558 H\n0.121662 0.283488 0.644558 H\n0.716512 0.878338 0.855442 H\n0.094298 0.250047 0.236716 H\n0.749953 0.905702 0.263284 H\n0.905702 0.749953 0.763284 H\n0.250047 0.094298 0.736716 H\n0.120461 0.050928 0.366884 O\n0.949072 0.879539 0.133116 O\n0.879539 0.949072 0.633116 O\n0.050928 0.120461 0.866884 O\n0.170022 0.240463 0.409441 O\n0.759537 0.829978 0.090559 O\n0.829978 0.759537 0.590559 O\n0.240463 0.170022 0.909441 O\n0.672293 0.665578 0.357871 O\n0.334422 0.327707 0.142129 O\n0.327707 0.334422 0.642129 O\n0.665578 0.672293 0.857871 O\n0.588046 0.225916 0.369040 O\n0.774084 0.411954 0.130960 O\n0.411954 0.774084 0.630960 O\n0.225916 0.588046 0.869040 O\n0.176279 0.740381 0.467142 O\n0.259619 0.823721 0.032858 O\n0.823721 0.259619 0.532858 O\n0.740381 0.176279 0.967142 O\n0.555373 0.509199 0.353363 O\n0.490801 0.444627 0.146637 O\n0.444627 0.490801 0.646637 O\n0.509199 0.555373 0.853363 O\n0.965140 0.619700 0.403216 O\n0.380300 0.034860 0.096784 O\n0.034860 0.380300 0.596784 O\n0.619700 0.965140 0.903216 O\n0.410441 0.754479 0.084258 O\n0.245521 0.589559 0.415742 O\n0.589559 0.245521 0.915742 O\n0.754479 0.410441 0.584258 O\n",
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"formula_full": "K4 B12 H24 O32",
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"spacegroup": 15
},
{
"id": "mp-1198774",
"created_at": "2022-09-04T14:40:33.827592Z",
"structure_string": "Si26 H156 C52\n1.0\n10.184775 -0.025598 2.019963\n4.330549 15.478292 3.926019\n-0.042777 -0.031015 17.940112\nSi H C\n26 156 52\ndirect\n0.751911 0.612744 0.729369 Si\n0.248089 0.387256 0.270631 Si\n0.786662 0.707393 0.802509 Si\n0.213338 0.292607 0.197491 Si\n0.720168 0.852352 0.731728 Si\n0.279832 0.147648 0.268272 Si\n0.610325 0.839006 0.631894 Si\n0.389675 0.160994 0.368106 Si\n0.556646 0.703789 0.669881 Si\n0.443354 0.296211 0.330119 Si\n0.715651 0.474408 0.797518 Si\n0.284349 0.525592 0.202482 Si\n0.894551 0.340684 0.812402 Si\n0.105449 0.659316 0.187598 Si\n0.096200 0.351133 0.847884 Si\n0.903800 0.648867 0.152116 Si\n0.814334 0.237118 0.914516 Si\n0.185666 0.762882 0.085484 Si\n0.952744 0.279552 0.698816 Si\n0.047256 0.720448 0.301184 Si\n0.911115 0.908687 0.675055 Si\n0.088885 0.091313 0.324945 Si\n0.573276 0.950880 0.810579 Si\n0.426724 0.049120 0.189421 Si\n0.497081 0.666373 0.562348 Si\n0.502919 0.333627 0.437652 Si\n0.930868 0.660533 0.627219 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"formula_reduced": "BaYInWO6",
"formula_anonymous": "ABCDE6",
"energy": -324.10760788,
"energy_per_atom": -8.102690197,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.86760788,
"band_gap": 1.2985999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.630000Z",
"spacegroup": 134
}
]
}