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{
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{
"id": "mp-1185897",
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"structure_string": "Mg1 Nb3\n1.0\n0.000000 3.344236 3.344236\n3.344236 0.000000 3.344236\n3.344236 3.344236 0.000000\nMg Nb\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Nb\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n",
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{
"id": "mp-1023502",
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"structure_string": "Mg15 Nb1\n1.0\n3.177005 -5.502734 0.000000\n3.177005 5.502734 0.000000\n0.000000 0.000000 10.107574\nMg Nb\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.002169 0.501085 0.500000 Mg\n0.000389 0.500194 0.000000 Mg\n0.498915 0.501085 0.500000 Mg\n0.499806 0.500194 0.000000 Mg\n0.498915 0.997831 0.500000 Mg\n0.499806 0.999611 0.000000 Mg\n0.162493 0.324985 0.254567 Mg\n0.162493 0.324985 0.745433 Mg\n0.162493 0.837507 0.254567 Mg\n0.162493 0.837507 0.745433 Mg\n0.675015 0.837507 0.254567 Mg\n0.675015 0.837507 0.745433 Mg\n0.666667 0.333333 0.250015 Mg\n0.666667 0.333333 0.749985 Mg\n0.000000 0.000000 0.500000 Nb\n",
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{
"id": "mp-1028351",
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"structure_string": "Mg14 Nb1 Ni1\n1.0\n6.295005 0.091562 0.000000\n-3.068208 5.314291 0.000000\n0.000000 0.000000 9.888775\nMg Nb Ni\n14 1 1\ndirect\n0.167962 0.333981 0.625000 Mg\n0.170433 0.835216 0.625000 Mg\n0.652747 0.334341 0.125000 Mg\n0.664928 0.329542 0.625000 Mg\n0.652747 0.818405 0.125000 Mg\n0.664928 0.835385 0.625000 Mg\n0.328343 0.164929 0.360174 Mg\n0.328343 0.164929 0.889826 Mg\n0.328343 0.663415 0.360174 Mg\n0.328343 0.663415 0.889826 Mg\n0.856919 0.178460 0.356716 Mg\n0.856919 0.178460 0.893284 Mg\n0.842725 0.671363 0.375187 Mg\n0.842725 0.671363 0.874813 Mg\n0.142288 0.821143 0.125000 Nb\n0.171307 0.335653 0.125000 Ni\n",
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{
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"structure_string": "Mg14 Nb1 Ni1\n1.0\n6.261137 -0.000000 0.000000\n-3.130568 5.422303 -0.000000\n0.000000 0.000000 9.825040\nMg Nb Ni\n14 1 1\ndirect\n0.164171 0.832085 0.125000 Mg\n0.173405 0.836702 0.625000 Mg\n0.667915 0.335829 0.125000 Mg\n0.663298 0.326595 0.625000 Mg\n0.667915 0.832085 0.125000 Mg\n0.663298 0.836702 0.625000 Mg\n0.323984 0.176016 0.369041 Mg\n0.323984 0.176016 0.880959 Mg\n0.323984 0.647968 0.369041 Mg\n0.323984 0.647968 0.880959 Mg\n0.852032 0.176016 0.369041 Mg\n0.852032 0.176016 0.880959 Mg\n0.833333 0.666667 0.379725 Mg\n0.833333 0.666667 0.870275 Mg\n0.166667 0.333333 0.625000 Nb\n0.166667 0.333333 0.125000 Ni\n",
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{
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{
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"id": "mp-1037059",
"created_at": "2022-09-04T14:46:38.303824Z",
"structure_string": "Mg30 Nb1 Ni1 O32\n1.0\n8.542155 0.000000 0.000000\n0.000000 8.542155 0.000000\n0.000000 0.000000 8.546582\nMg Nb Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251436 0.248006 Mg\n0.000000 0.251436 0.751994 Mg\n0.000000 0.748564 0.248006 Mg\n0.000000 0.748564 0.751994 Mg\n0.500000 0.249862 0.250070 Mg\n0.500000 0.249862 0.749930 Mg\n0.500000 0.750138 0.250070 Mg\n0.500000 0.750138 0.749930 Mg\n0.251436 0.000000 0.248006 Mg\n0.251436 0.000000 0.751994 Mg\n0.249862 0.500000 0.250070 Mg\n0.249862 0.500000 0.749930 Mg\n0.748564 0.000000 0.248006 Mg\n0.748564 0.000000 0.751994 Mg\n0.750138 0.500000 0.250070 Mg\n0.750138 0.500000 0.749930 Mg\n0.249538 0.249538 0.000000 Mg\n0.251625 0.251625 0.500000 Mg\n0.249538 0.750462 0.000000 Mg\n0.251625 0.748375 0.500000 Mg\n0.750462 0.249538 0.000000 Mg\n0.748375 0.251625 0.500000 Mg\n0.750462 0.750462 0.000000 Mg\n0.748375 0.748375 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Ni\n0.252539 0.000000 0.000000 O\n0.262390 0.000000 0.500000 O\n0.250158 0.500000 0.000000 O\n0.251200 0.500000 0.500000 O\n0.747461 0.000000 0.000000 O\n0.737610 0.000000 0.500000 O\n0.749842 0.500000 0.000000 O\n0.748800 0.500000 0.500000 O\n0.249490 0.249490 0.250207 O\n0.249490 0.249490 0.749793 O\n0.249490 0.750510 0.250207 O\n0.249490 0.750510 0.749793 O\n0.750510 0.249490 0.250207 O\n0.750510 0.249490 0.749793 O\n0.750510 0.750510 0.250207 O\n0.750510 0.750510 0.749793 O\n0.000000 0.000000 0.238540 O\n0.000000 0.000000 0.761460 O\n0.000000 0.500000 0.248821 O\n0.000000 0.500000 0.751179 O\n0.500000 0.000000 0.248821 O\n0.500000 0.000000 0.751179 O\n0.500000 0.500000 0.249863 O\n0.500000 0.500000 0.750137 O\n0.000000 0.252539 0.000000 O\n0.000000 0.262390 0.500000 O\n0.000000 0.747461 0.000000 O\n0.000000 0.737610 0.500000 O\n0.500000 0.250158 0.000000 O\n0.500000 0.251200 0.500000 O\n0.500000 0.749842 0.000000 O\n0.500000 0.748800 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Ni",
"O"
],
"chemical_system": "Mg-Nb-Ni-O",
"density": 3.708419447898783,
"density_atomic": 0.10262486883037211,
"volume": 623.6305169440473,
"volume_molar": 5.868110555107215,
"formula_full": "Mg30 Nb1 Ni1 O32",
"formula_reduced": "Mg30NbNiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.31579537,
"energy_per_atom": -6.39555930265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.79079537,
"band_gap": 0.4336999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9933637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.409000Z",
"spacegroup": 123
}
]
}