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{
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{
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{
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"structure_string": "Ti5 In1 S8\n1.0\n1.704862 8.945790 0.000000\n-1.704862 8.945790 0.000000\n0.000000 2.180368 8.601175\nTi In S\n5 1 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.207231 0.207231 0.152214 Ti\n0.792769 0.792769 0.847786 Ti\n0.841252 0.841252 0.492694 Ti\n0.158748 0.158748 0.507306 Ti\n0.000000 0.000000 0.000000 In\n0.337420 0.337420 0.999152 S\n0.662580 0.662580 0.000848 S\n0.740611 0.740611 0.334512 S\n0.259389 0.259389 0.665488 S\n0.412532 0.412532 0.323534 S\n0.587468 0.587468 0.676466 S\n0.075602 0.075602 0.331277 S\n0.924398 0.924398 0.668723 S\n",
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{
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"structure_string": "Nd1 U1 Te6\n1.0\n2.197416 -12.908473 0.000000\n2.197416 12.908473 0.000000\n0.000000 0.000000 4.391633\nNd U Te\n1 1 6\ndirect\n0.169147 0.830853 0.000000 Nd\n0.833419 0.166581 0.500000 U\n0.570954 0.429046 0.000000 Te\n0.423820 0.576180 0.500000 Te\n0.298441 0.701559 0.000000 Te\n0.709680 0.290320 0.500000 Te\n0.923769 0.076231 0.000000 Te\n0.070770 0.929230 0.500000 Te\n",
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{
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{
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"structure_string": "Ni4 O8\n1.0\n1.412643 -4.654795 0.000000\n1.412643 4.654795 0.000000\n0.000000 0.000000 9.170197\nNi O\n4 8\ndirect\n0.134406 0.865594 0.070965 Ni\n0.865594 0.134406 0.929035 Ni\n0.134406 0.865594 0.429035 Ni\n0.865594 0.134406 0.570965 Ni\n0.763995 0.236005 0.389100 O\n0.236005 0.763995 0.610900 O\n0.236005 0.763995 0.889100 O\n0.763995 0.236005 0.110900 O\n0.045087 0.954913 0.250000 O\n0.954913 0.045087 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 4.995021751161199,
"density_atomic": 0.0995037856457877,
"volume": 120.59842670426075,
"volume_molar": 6.052172508730009,
"formula_full": "Ni4 O8",
"formula_reduced": "NiO2",
"formula_anonymous": "AB2",
"energy": -68.38367309,
"energy_per_atom": -5.698639424166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.72367309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1592642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.951000Z",
"spacegroup": 63
},
{
"id": "mp-1217844",
"created_at": "2022-09-04T14:39:37.304381Z",
"structure_string": "Tb1 Cr2 Fe10\n1.0\n0.000000 0.000000 4.673529\n-4.222526 4.190487 2.336765\n-4.222526 -4.190487 -2.336765\nTb Cr Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.368096 0.368096 Cr\n0.000000 0.631904 0.631904 Cr\n0.725647 0.774353 0.225647 Fe\n0.274353 0.225647 0.774353 Fe\n0.500000 0.771302 0.771302 Fe\n0.500000 0.228698 0.228698 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640302 0.359698 0.640302 Fe\n0.359698 0.640302 0.359698 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Tb",
"density": 8.246598883003688,
"density_atomic": 0.07860163585282852,
"volume": 165.39095985662223,
"volume_molar": 7.661597236062218,
"formula_full": "Tb1 Cr2 Fe10",
"formula_reduced": "Tb(CrFe5)2",
"formula_anonymous": "AB2C10",
"energy": -108.53710408,
"energy_per_atom": -8.349008006153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -108.53710408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0482591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.950000Z",
"spacegroup": 71
}
]
}