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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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{
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{
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"created_at": "2022-09-04T14:48:25.457403Z",
"structure_string": "Ba4 Cu2 H12\n1.0\n2.929142 -7.325336 0.000000\n2.929142 7.325336 0.000000\n0.000000 0.000000 5.855758\nBa Cu H\n4 2 12\ndirect\n0.358169 0.641831 0.000000 Ba\n0.858169 0.141831 0.500000 Ba\n0.641831 0.358169 0.000000 Ba\n0.141831 0.858169 0.500000 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000270 0.500270 0.250000 H\n0.499730 0.999730 0.750000 H\n0.999730 0.499730 0.750000 H\n0.500270 0.000270 0.250000 H\n0.108980 0.891020 0.000000 H\n0.608980 0.391020 0.500000 H\n0.891020 0.108980 0.000000 H\n0.391020 0.608980 0.500000 H\n0.791850 0.791850 0.207056 H\n0.208150 0.208150 0.792944 H\n0.708150 0.708150 0.707056 H\n0.291850 0.291850 0.292944 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"H"
],
"chemical_system": "Ba-Cu-H",
"density": 4.5495555572327255,
"density_atomic": 0.07162941646748111,
"volume": 251.29340552664956,
"volume_molar": 8.407357000784698,
"formula_full": "Ba4 Cu2 H12",
"formula_reduced": "Ba2CuH6",
"formula_anonymous": "AB2C6",
"energy": -64.02761188,
"energy_per_atom": -3.5570895488888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.87961188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.863000Z",
"spacegroup": 64
},
{
"id": "mp-11524",
"created_at": "2022-09-04T14:44:59.344146Z",
"structure_string": "Tl2 Ni2\n1.0\n2.084632 -3.610688 0.000000\n2.084632 3.610688 0.000000\n0.000000 0.000000 5.055847\nTl Ni\n2 2\ndirect\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"Ni"
],
"chemical_system": "Ni-Tl",
"density": 11.479373785735628,
"density_atomic": 0.05255532306604426,
"volume": 76.11027326334487,
"volume_molar": 11.458669471848186,
"formula_full": "Tl2 Ni2",
"formula_reduced": "TlNi",
"formula_anonymous": "AB",
"energy": -15.37329939,
"energy_per_atom": -3.8433248475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.37329939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.833000Z",
"spacegroup": 194
}
]
}