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"structure_string": "Tb4 Pt4 O14\n1.0\n-5.139106 5.139106 -0.000000\n5.139106 -0.000000 5.139106\n5.139106 5.139106 0.000000\nTb Pt O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.340243 0.250000 0.909758 O\n0.659758 0.750001 0.659758 O\n0.375000 0.750001 0.375000 O\n0.090243 0.180486 0.659758 O\n0.090243 0.750001 0.090243 O\n0.909758 0.819515 0.340243 O\n0.659758 0.750001 0.090243 O\n0.909758 0.250000 0.909758 O\n0.340243 0.250000 0.340243 O\n0.340243 0.680486 0.909758 O\n0.659758 0.319514 0.090243 O\n0.909758 0.250000 0.340243 O\n0.625000 0.250000 0.625000 O\n0.090243 0.750001 0.659758 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Pt",
"O"
],
"chemical_system": "O-Pt-Tb",
"density": 10.032470758339487,
"density_atomic": 0.08104569639683376,
"volume": 271.4517979126092,
"volume_molar": 7.430549711749121,
"formula_full": "Tb4 Pt4 O14",
"formula_reduced": "Tb2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.5455203727272724,
"spacegroup": 227
},
{
"id": "jvasp-11687",
"created_at": "2022-09-04T14:38:05.786523Z",
"updated_at": "2022-09-04T14:38:05.786550Z",
"structure_string": "Fe2 P2 O7\n1.0\n4.598571 0.035111 0.072468\n-0.813648 5.148980 0.031369\n-0.771834 -1.405187 5.164821\nFe P O\n2 2 7\ndirect\n0.540486 0.604527 0.309874 Fe\n0.517780 0.257864 0.690390 Fe\n0.125011 0.715678 0.784197 P\n0.933439 0.146701 0.215616 P\n0.826016 0.551683 0.627364 O\n0.308895 0.866840 0.628071 O\n0.308337 0.549382 0.921280 O\n0.029248 0.931616 0.999512 O\n0.232439 0.310442 0.372663 O\n0.749742 0.995091 0.371458 O\n0.750006 0.313273 0.078977 O\n",
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"nelements": 3,
"elements": [
"Fe",
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],
"chemical_system": "Fe-O-P",
"density": 3.855744732222102,
"density_atomic": 0.0894217135256379,
"volume": 123.01262821189637,
"volume_molar": 6.734539657723518,
"formula_full": "Fe2 P2 O7",
"formula_reduced": "Fe2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.0986096818181816,
"spacegroup": 2
}
]
}