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"structure_string": "Nd8 Mo4 O24\n1.0\n5.620588 -0.000000 -0.991042\n-0.174743 5.617870 -0.991042\n-0.005610 -0.005787 16.401992\nNd Mo O\n8 4 24\ndirect\n0.961879 0.211878 0.423757 Nd\n0.211879 0.961878 0.923757 Nd\n0.461879 0.711878 0.423757 Nd\n0.288122 0.538122 0.076243 Nd\n0.711879 0.461878 0.923757 Nd\n0.788122 0.038122 0.076243 Nd\n0.538122 0.288121 0.576243 Nd\n0.038122 0.788121 0.576243 Nd\n0.875001 0.625000 0.250000 Mo\n0.625001 0.875000 0.750000 Mo\n0.375000 0.125000 0.250000 Mo\n0.125000 0.375000 0.750000 Mo\n0.508439 0.261282 0.177857 O\n0.583426 0.991561 0.322143 O\n0.008439 0.416575 0.177857 O\n0.669419 0.761282 0.177857 O\n0.261282 0.508439 0.677857 O\n0.083425 0.830582 0.322143 O\n0.750001 0.993949 0.500000 O\n0.416576 0.008439 0.677857 O\n0.006051 0.250000 0.000000 O\n0.493949 0.750000 0.000000 O\n0.250000 0.506051 0.500000 O\n0.250000 0.006051 0.500000 O\n0.993950 0.750000 0.000000 O\n0.506052 0.250000 0.000000 O\n0.761283 0.669418 0.677857 O\n0.750001 0.493949 0.500000 O\n0.491562 0.738718 0.822143 O\n0.830583 0.083424 0.822143 O\n0.238719 0.330582 0.322143 O\n0.738719 0.491561 0.322143 O\n0.330582 0.238718 0.822143 O\n0.991562 0.583424 0.822143 O\n0.916576 0.169418 0.677857 O\n0.169419 0.916575 0.177857 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nd",
"Mo",
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],
"chemical_system": "Mo-Nd-O",
"density": 6.162182591572743,
"density_atomic": 0.06951948308458013,
"volume": 517.8404441845603,
"volume_molar": 8.662522350278737,
"formula_full": "Nd8 Mo4 O24",
"formula_reduced": "Nd2MoO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.773272211111111,
"spacegroup": 142
},
{
"id": "jvasp-88418",
"created_at": "2022-09-04T14:35:45.856647Z",
"updated_at": "2022-09-04T14:35:45.856680Z",
"structure_string": "Mg2 Cu4 O6\n1.0\n3.203729 0.000000 0.000000\n-0.000000 4.065922 0.000000\n0.000000 0.000000 9.441304\nMg Cu O\n2 4 6\ndirect\n0.615692 0.750000 0.750000 Mg\n0.384308 0.250000 0.250000 Mg\n0.839066 0.750000 0.086539 Cu\n0.839066 0.750000 0.413461 Cu\n0.160935 0.250000 0.913461 Cu\n0.160935 0.250000 0.586538 Cu\n0.110234 0.750000 0.597816 O\n0.110234 0.750000 0.902183 O\n0.889767 0.250000 0.402184 O\n0.485130 0.750000 0.250000 O\n0.514871 0.250000 0.750000 O\n0.889767 0.250000 0.097816 O\n",
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"elements": [
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],
"chemical_system": "Cu-Mg-O",
"density": 5.384520012856105,
"density_atomic": 0.09757407636792356,
"volume": 122.98348543676168,
"volume_molar": 6.171865503796575,
"formula_full": "Mg2 Cu4 O6",
"formula_reduced": "MgCu2O3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.783485075,
"spacegroup": 59
}
]
}