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{
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{
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{
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"structure_string": "Rb4 Tl12 O20\n1.0\n0.000000 -3.492122 0.000000\n-9.987221 0.000000 0.000000\n0.000000 0.000000 -17.774951\nRb Tl O\n4 12 20\ndirect\n0.750000 0.500551 0.381885 Rb\n0.250000 0.499449 0.618115 Rb\n0.250000 0.999449 0.881885 Rb\n0.750000 0.000551 0.118115 Rb\n0.750000 0.843385 0.304307 Tl\n0.250000 0.156615 0.695693 Tl\n0.250000 0.656615 0.804307 Tl\n0.750000 0.343385 0.195693 Tl\n0.750000 0.653753 0.977775 Tl\n0.250000 0.346247 0.022225 Tl\n0.250000 0.846247 0.477775 Tl\n0.750000 0.153753 0.522225 Tl\n0.750000 0.859958 0.647156 Tl\n0.250000 0.140042 0.352844 Tl\n0.250000 0.640042 0.147156 Tl\n0.750000 0.359958 0.852844 Tl\n0.750000 0.997054 0.424230 O\n0.250000 0.002946 0.575770 O\n0.250000 0.502946 0.924230 O\n0.750000 0.497054 0.075770 O\n0.750000 0.742029 0.536304 O\n0.250000 0.257971 0.463696 O\n0.250000 0.757971 0.036304 O\n0.750000 0.242029 0.963696 O\n0.750000 0.753392 0.189928 O\n0.250000 0.246608 0.810072 O\n0.250000 0.746608 0.689928 O\n0.750000 0.253392 0.310072 O\n0.750000 0.761723 0.868263 O\n0.250000 0.238277 0.131737 O\n0.250000 0.738277 0.368263 O\n0.750000 0.261723 0.631737 O\n0.750000 0.523063 0.768559 O\n0.250000 0.476937 0.231441 O\n0.250000 0.976937 0.268559 O\n0.750000 0.023063 0.731441 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Tl",
"O"
],
"chemical_system": "O-Rb-Tl",
"density": 8.342365385916374,
"density_atomic": 0.05807109572736228,
"volume": 619.9297524712852,
"volume_molar": 10.370289529705659,
"formula_full": "Rb4 Tl12 O20",
"formula_reduced": "RbTl3O5",
"formula_anonymous": "AB3C5",
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"energy_per_atom": -4.8496216513888895,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.84637945000003,
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"total_magnetization": 0.0009871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.849000Z",
"spacegroup": 62
},
{
"id": "mp-1222003",
"created_at": "2022-09-04T14:45:23.702602Z",
"structure_string": "Mg1 Cd1 S2\n1.0\n3.807676 0.000000 0.000000\n0.000000 3.807676 0.000000\n0.000000 0.000000 5.385704\nMg Cd S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"S"
],
"chemical_system": "Cd-Mg-S",
"density": 4.271199237494555,
"density_atomic": 0.051226836543592155,
"volume": 78.08407213660651,
"volume_molar": 11.75583183801596,
"formula_full": "Mg1 Cd1 S2",
"formula_reduced": "MgCdS2",
"formula_anonymous": "ABC2",
"energy": -15.53231386,
"energy_per_atom": -3.883078465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.52631386,
"band_gap": 0.8257000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0002943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.928000Z",
"spacegroup": 123
},
{
"id": "mp-1094558",
"created_at": "2022-09-04T14:45:23.777846Z",
"structure_string": "Li1 Mg5\n1.0\n2.735181 -4.737472 0.000000\n2.735181 4.737472 0.000000\n0.000000 0.000000 5.133449\nLi Mg\n1 5\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.667788 0.000000 Mg\n0.667788 0.000000 0.000000 Mg\n0.332212 0.332212 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.6034865624580017,
"density_atomic": 0.04510028391587348,
"volume": 133.0368565127423,
"volume_molar": 13.352777936460948,
"formula_full": "Li1 Mg5",
"formula_reduced": "LiMg5",
"formula_anonymous": "AB5",
"energy": -10.04631789,
"energy_per_atom": -1.6743863149999998,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.04631789,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0009412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.729000Z",
"spacegroup": 189
}
]
}