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{
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"formula_full": "Ca4 Al8 Si8 H16 O40",
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{
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{
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{
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"structure_string": "Ge1 As1\n1.0\n-1.866595 1.866595 3.029037\n1.866595 -1.866595 3.029037\n1.866595 1.866595 -3.029037\nGe As\n1 1\ndirect\n0.998054 0.998054 0.000000 Ge\n0.415946 0.415946 0.000000 As\n",
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{
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"formula_full": "Nb4 Pd1",
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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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"structure_string": "La6 Mg23 Sb1\n1.0\n0.000000 7.347369 7.347369\n7.347369 0.000000 7.347369\n7.347369 7.347369 0.000000\nLa Mg Sb\n6 23 1\ndirect\n0.782893 0.782893 0.217107 La\n0.217107 0.782893 0.217107 La\n0.782893 0.217107 0.217107 La\n0.217107 0.217107 0.782893 La\n0.782893 0.217107 0.782893 La\n0.217107 0.782893 0.782893 La\n0.827557 0.827557 0.517329 Mg\n0.827557 0.517329 0.827557 Mg\n0.517329 0.827557 0.827557 Mg\n0.827557 0.827557 0.827557 Mg\n0.172443 0.172443 0.482671 Mg\n0.172443 0.482671 0.172443 Mg\n0.482671 0.172443 0.172443 Mg\n0.172443 0.172443 0.172443 Mg\n0.621832 0.621832 0.134503 Mg\n0.621832 0.134503 0.621832 Mg\n0.134503 0.621832 0.621832 Mg\n0.621832 0.621832 0.621832 Mg\n0.378168 0.378168 0.865497 Mg\n0.378168 0.865497 0.378168 Mg\n0.865497 0.378168 0.378168 Mg\n0.378168 0.378168 0.378168 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-3896",
"created_at": "2022-09-04T14:47:59.473019Z",
"structure_string": "Y2 Si4 Ir4\n1.0\n4.140009 0.000000 0.000000\n0.000000 4.140009 0.000000\n0.000000 0.000000 9.855940\nY Si Ir\n2 4 4\ndirect\n0.500000 0.000000 0.255157 Y\n0.000000 0.500000 0.744843 Y\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.131045 Si\n0.500000 0.000000 0.868955 Si\n0.000000 0.500000 0.371795 Ir\n0.500000 0.000000 0.628205 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Y",
"density": 10.410062457643212,
"density_atomic": 0.05919695645706183,
"volume": 168.92760368944715,
"volume_molar": 10.17305807667346,
"formula_full": "Y2 Si4 Ir4",
"formula_reduced": "Y(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -80.64839257,
"energy_per_atom": -8.064839257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.64839257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.086000Z",
"spacegroup": 129
}
]
}