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{
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{
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{
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{
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"structure_string": "Te2 P2 H2 O10\n1.0\n5.421546 0.000000 0.000000\n-0.606443 5.452398 0.000000\n-1.969083 -2.852138 7.001310\nTe P H O\n2 2 2 10\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.563088 0.643925 0.226487 P\n0.436912 0.356075 0.773513 P\n0.969665 0.961561 0.337886 H\n0.030335 0.038439 0.662114 H\n0.886819 0.951339 0.717662 O\n0.676252 0.808708 0.362050 O\n0.348845 0.644790 0.660111 O\n0.680292 0.750811 0.057915 O\n0.261855 0.660840 0.150125 O\n0.738145 0.339160 0.849875 O\n0.319709 0.249189 0.942085 O\n0.651155 0.355210 0.339889 O\n0.323748 0.191292 0.637950 O\n0.113181 0.048661 0.282338 O\n",
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{
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"structure_string": "Ti12 O2\n1.0\n2.558397 -4.431273 0.000000\n2.558397 4.431273 0.000000\n0.000000 0.000000 9.486886\nTi O\n12 2\ndirect\n0.668087 0.664481 0.381130 Ti\n0.331913 0.996394 0.881130 Ti\n0.664481 0.996394 0.618870 Ti\n0.664481 0.668087 0.881130 Ti\n0.335519 0.331913 0.118870 Ti\n0.996394 0.331913 0.381130 Ti\n0.335519 0.003606 0.381130 Ti\n0.668087 0.003606 0.118870 Ti\n0.003606 0.335519 0.881130 Ti\n0.331913 0.335519 0.618870 Ti\n0.003606 0.668087 0.618870 Ti\n0.996394 0.664481 0.118870 Ti\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
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{
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{
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{
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"energy_uncorrected": -239.34142989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.633000Z",
"spacegroup": 62
},
{
"id": "mp-867136",
"created_at": "2022-09-04T14:42:24.126862Z",
"structure_string": "Li1 Tm2 Co1\n1.0\n0.000000 3.387961 3.387961\n3.387961 0.000000 3.387961\n3.387961 3.387961 0.000000\nLi Tm Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tm",
"Co"
],
"chemical_system": "Co-Li-Tm",
"density": 8.620024223593582,
"density_atomic": 0.051429794446672006,
"volume": 77.77592819562275,
"volume_molar": 11.709439683342326,
"formula_full": "Li1 Tm2 Co1",
"formula_reduced": "LiTm2Co",
"formula_anonymous": "ABC2",
"energy": -18.45876986,
"energy_per_atom": -4.614692465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.45876986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.228000Z",
"spacegroup": 225
}
]
}