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{
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{
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{
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{
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{
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{
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0106238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.279000Z",
"spacegroup": 176
},
{
"id": "mp-707874",
"created_at": "2022-09-04T14:44:52.273653Z",
"structure_string": "Ba14 Cu6 H34\n1.0\n5.951694 -10.308636 0.000000\n5.951694 10.308636 0.000000\n0.000000 0.000000 7.447985\nBa Cu H\n14 6 34\ndirect\n0.878463 0.153113 0.672817 Ba\n0.846887 0.725350 0.672817 Ba\n0.274650 0.121537 0.672817 Ba\n0.153113 0.878463 0.172817 Ba\n0.725350 0.846887 0.172817 Ba\n0.121537 0.274650 0.172817 Ba\n0.452967 0.557212 0.533063 Ba\n0.442788 0.895755 0.533063 Ba\n0.104245 0.547033 0.533063 Ba\n0.557212 0.452967 0.033063 Ba\n0.895755 0.442788 0.033063 Ba\n0.547033 0.104245 0.033063 Ba\n0.666667 0.333333 0.515387 Ba\n0.333333 0.666667 0.015387 Ba\n0.656316 0.836726 0.758742 Cu\n0.163274 0.819590 0.758742 Cu\n0.180410 0.343684 0.758742 Cu\n0.836726 0.656316 0.258742 Cu\n0.819590 0.163274 0.258742 Cu\n0.343684 0.180410 0.258742 Cu\n0.586188 0.907639 0.863344 H\n0.092361 0.678549 0.863344 H\n0.321451 0.413812 0.863344 H\n0.907639 0.586188 0.363344 H\n0.678549 0.092361 0.363344 H\n0.413812 0.321451 0.363344 H\n0.637666 0.819807 0.538544 H\n0.180193 0.817859 0.538544 H\n0.182141 0.362334 0.538544 H\n0.819807 0.637666 0.038544 H\n0.817859 0.180193 0.038544 H\n0.362334 0.182141 0.038544 H\n0.603895 0.692721 0.849192 H\n0.307279 0.911173 0.849192 H\n0.088827 0.396105 0.849192 H\n0.692721 0.603895 0.349192 H\n0.911173 0.307279 0.349192 H\n0.396105 0.088827 0.349192 H\n0.812227 0.914530 0.812525 H\n0.085470 0.897697 0.812525 H\n0.102303 0.187773 0.812525 H\n0.914530 0.812227 0.312525 H\n0.897697 0.085470 0.312525 H\n0.187773 0.102303 0.312525 H\n0.876736 0.376518 0.690053 H\n0.623482 0.500218 0.690053 H\n0.499782 0.123264 0.690053 H\n0.376518 0.876736 0.190053 H\n0.500218 0.623482 0.190053 H\n0.123264 0.499782 0.190053 H\n0.666667 0.333333 0.180065 H\n0.333333 0.666667 0.680065 H\n0.666667 0.333333 0.871323 H\n0.333333 0.666667 0.371323 H\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"H"
],
"chemical_system": "Ba-Cu-H",
"density": 4.248210633398345,
"density_atomic": 0.059085807013838164,
"volume": 913.9250647342932,
"volume_molar": 10.192195155411158,
"formula_full": "Ba14 Cu6 H34",
"formula_reduced": "Ba7Cu3H17",
"formula_anonymous": "A3B7C17",
"energy": -194.31646437,
"energy_per_atom": -3.598453043888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.23046437,
"band_gap": 1.4593999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.059000Z",
"spacegroup": 159
}
]
}