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{
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{
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{
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{
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{
"id": "mp-631569",
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{
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"structure_string": "Ba4 H4 Cl4 O4\n1.0\n4.463092 0.000000 0.000000\n0.000000 7.481014 0.000000\n0.000000 0.000000 9.381503\nBa H Cl O\n4 4 4 4\ndirect\n0.250000 0.190944 0.887786 Ba\n0.750000 0.809056 0.112214 Ba\n0.250000 0.690944 0.612214 Ba\n0.750000 0.309056 0.387786 Ba\n0.750000 0.280961 0.068681 H\n0.250000 0.719039 0.931319 H\n0.250000 0.219039 0.568681 H\n0.750000 0.780961 0.431319 H\n0.750000 0.020008 0.664203 Cl\n0.250000 0.979992 0.335797 Cl\n0.250000 0.479992 0.164203 Cl\n0.750000 0.520008 0.835797 Cl\n0.750000 0.152168 0.052427 O\n0.250000 0.347832 0.552427 O\n0.750000 0.652168 0.447573 O\n0.250000 0.847832 0.947573 O\n",
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{
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{
"id": "mp-1214490",
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{
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},
{
"id": "mp-24424",
"created_at": "2022-09-04T14:39:35.714120Z",
"structure_string": "Ba2 H2 Br2\n1.0\n4.586028 0.000000 0.000000\n0.000000 4.586028 0.000000\n0.000000 0.000000 7.463733\nBa H Br\n2 2 2\ndirect\n0.500000 0.000000 0.806726 Ba\n0.000000 0.500000 0.193274 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.659158 Br\n0.500000 0.000000 0.340842 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"H",
"Br"
],
"chemical_system": "Ba-Br-H",
"density": 4.617233497270195,
"density_atomic": 0.038222734291080994,
"volume": 156.97464117317367,
"volume_molar": 15.755389748255723,
"formula_full": "Ba2 H2 Br2",
"formula_reduced": "BaHBr",
"formula_anonymous": "ABC",
"energy": -23.87615615,
"energy_per_atom": -3.9793593583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.45015615,
"band_gap": 3.2113,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.573000Z",
"spacegroup": 129
},
{
"id": "mp-707786",
"created_at": "2022-09-04T14:46:16.332539Z",
"structure_string": "Ba4 H72 O40\n1.0\n10.908791 0.000000 0.000000\n0.000000 9.248124 0.000000\n0.000000 7.277870 13.135563\nBa H O\n4 72 40\ndirect\n0.722527 0.751819 0.722915 Ba\n0.777473 0.751819 0.222915 Ba\n0.277473 0.248181 0.277085 Ba\n0.222527 0.248181 0.777085 Ba\n0.030588 0.540694 0.079085 H\n0.469412 0.540694 0.579085 H\n0.969412 0.459306 0.920915 H\n0.530588 0.459306 0.420915 H\n0.139564 0.674397 0.918772 H\n0.360436 0.674397 0.418772 H\n0.860436 0.325603 0.081228 H\n0.639564 0.325603 0.581228 H\n0.627203 0.278260 0.932904 H\n0.872797 0.278260 0.432904 H\n0.372797 0.721740 0.067096 H\n0.127203 0.721740 0.567096 H\n0.513119 0.284904 0.090652 H\n0.986881 0.284904 0.590652 H\n0.486881 0.715096 0.909348 H\n0.013119 0.715096 0.409348 H\n0.915302 0.290383 0.947801 H\n0.584698 0.290383 0.447801 H\n0.084698 0.709617 0.052199 H\n0.415302 0.709617 0.552199 H\n0.524678 0.792330 0.882006 H\n0.975322 0.792330 0.382006 H\n0.475322 0.207670 0.117994 H\n0.024678 0.207670 0.617994 H\n0.429442 0.960927 0.896896 H\n0.070558 0.960927 0.396896 H\n0.570558 0.039073 0.103104 H\n0.929442 0.039073 0.603104 H\n0.268228 0.676498 0.870498 H\n0.231772 0.676498 0.370498 H\n0.731772 0.323502 0.129502 H\n0.768228 0.323502 0.629502 H\n0.631430 0.008605 0.870708 H\n0.868570 0.008605 0.370708 H\n0.368570 0.991395 0.129292 H\n0.131430 0.991395 0.629292 H\n0.763861 0.722920 0.963486 H\n0.736139 0.722920 0.463486 H\n0.236139 0.277080 0.036514 H\n0.263861 0.277080 0.536514 H\n0.071180 0.667991 0.586842 H\n0.428820 0.667991 0.086842 H\n0.928820 0.332009 0.413158 H\n0.571180 0.332009 0.913158 H\n0.705530 0.502737 0.621702 H\n0.794470 0.502737 0.121702 H\n0.294470 0.497263 0.378298 H\n0.205530 0.497263 0.878298 H\n0.498096 0.905590 0.374337 H\n0.001904 0.905590 0.874337 H\n0.501904 0.094410 0.625663 H\n0.998096 0.094410 0.125663 H\n0.291210 0.814810 0.609974 H\n0.208790 0.814810 0.109974 H\n0.708790 0.185190 0.390026 H\n0.791210 0.185190 0.890026 H\n0.315809 0.770525 0.663868 H\n0.184191 0.770525 0.163868 H\n0.684191 0.229475 0.336132 H\n0.815809 0.229475 0.836132 H\n0.885504 0.040278 0.406516 H\n0.614496 0.040278 0.906516 H\n0.114496 0.959722 0.593484 H\n0.385504 0.959722 0.093484 H\n0.593823 0.093730 0.700829 H\n0.906177 0.093730 0.200829 H\n0.406177 0.906270 0.299171 H\n0.093823 0.906270 0.799171 H\n0.301800 0.101100 0.622411 H\n0.198200 0.101100 0.122411 H\n0.698200 0.898900 0.377589 H\n0.801800 0.898900 0.877589 H\n0.178763 0.694880 0.853953 O\n0.321237 0.694880 0.353953 O\n0.821237 0.305120 0.146047 O\n0.678763 0.305120 0.646047 O\n0.115207 0.043406 0.407055 O\n0.384793 0.043406 0.907055 O\n0.884793 0.956594 0.592945 O\n0.615207 0.956594 0.092945 O\n0.460401 0.470611 0.732509 O\n0.039599 0.470611 0.232509 O\n0.539599 0.529389 0.267491 O\n0.960401 0.529389 0.767491 O\n0.268048 0.405115 0.903117 O\n0.231952 0.405115 0.403117 O\n0.731952 0.594885 0.096883 O\n0.768048 0.594885 0.596883 O\n0.370007 0.492875 0.915184 O\n0.129993 0.492875 0.415184 O\n0.629993 0.507125 0.084816 O\n0.870007 0.507125 0.584816 O\n0.790072 0.785629 0.890824 O\n0.709928 0.785629 0.390824 O\n0.209928 0.214371 0.109176 O\n0.290072 0.214371 0.609176 O\n0.452211 0.649051 0.520753 O\n0.047789 0.649051 0.020753 O\n0.547789 0.350949 0.479247 O\n0.952211 0.350949 0.979247 O\n0.487165 0.582588 0.757080 O\n0.012835 0.582588 0.257080 O\n0.512835 0.417412 0.242920 O\n0.987165 0.417412 0.742920 O\n0.536791 0.019170 0.692530 O\n0.963209 0.019170 0.192530 O\n0.463209 0.980830 0.307470 O\n0.036791 0.980830 0.807470 O\n0.757289 0.022018 0.577025 O\n0.742711 0.022018 0.077025 O\n0.242711 0.977982 0.422975 O\n0.257289 0.977982 0.922975 O\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 1.5811745929196401,
"density_atomic": 0.0875344549930348,
"volume": 1325.1924628905294,
"volume_molar": 6.8797375393257285,
"formula_full": "Ba4 H72 O40",
"formula_reduced": "Ba(H9O5)2",
"formula_anonymous": "AB10C18",
"energy": -543.7943436300001,
"energy_per_atom": -4.6878822726724145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.31434363,
"band_gap": 0.1445,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0105665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.315000Z",
"spacegroup": 14
}
]
}