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{
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"structure_string": "Y16 Cd4 Mo12 O64\n1.0\n10.860189 0.000000 0.000000\n0.000000 10.860189 0.000000\n0.000000 0.000000 10.860189\nY Cd Mo O\n16 4 12 64\ndirect\n0.000000 0.764101 0.000000 Y\n0.000000 0.235899 0.000000 Y\n0.500000 0.264101 0.500000 Y\n0.500000 0.735899 0.500000 Y\n0.000000 0.000000 0.764101 Y\n0.000000 0.000000 0.235899 Y\n0.500000 0.500000 0.264101 Y\n0.500000 0.500000 0.735899 Y\n0.764101 0.000000 0.000000 Y\n0.235899 0.000000 0.000000 Y\n0.264101 0.500000 0.500000 Y\n0.735899 0.500000 0.500000 Y\n0.750000 0.250000 0.250000 Y\n0.250000 0.250000 0.750000 Y\n0.250000 0.750000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.250000 0.750000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.750000 0.250000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.751300 0.000000 Mo\n0.500000 0.248700 0.000000 Mo\n0.000000 0.500000 0.751300 Mo\n0.000000 0.500000 0.248700 Mo\n0.751300 0.000000 0.500000 Mo\n0.248700 0.000000 0.500000 Mo\n0.000000 0.748700 0.500000 Mo\n0.000000 0.251300 0.500000 Mo\n0.500000 0.000000 0.748700 Mo\n0.500000 0.000000 0.251300 Mo\n0.748700 0.500000 0.000000 Mo\n0.251300 0.500000 0.000000 Mo\n0.164996 0.081511 0.620682 O\n0.835004 0.081511 0.379318 O\n0.835004 0.918489 0.620682 O\n0.164996 0.918489 0.379318 O\n0.887616 0.576233 0.342370 O\n0.112384 0.576233 0.657630 O\n0.112384 0.423767 0.342370 O\n0.887616 0.423767 0.657630 O\n0.620682 0.164996 0.081511 O\n0.379318 0.835004 0.081511 O\n0.620682 0.835004 0.918489 O\n0.379318 0.164996 0.918489 O\n0.342370 0.887616 0.576233 O\n0.657630 0.112384 0.576233 O\n0.342370 0.112384 0.423767 O\n0.657630 0.887616 0.423767 O\n0.081511 0.620682 0.164996 O\n0.081511 0.379318 0.835004 O\n0.918489 0.620682 0.835004 O\n0.918489 0.379318 0.164996 O\n0.576233 0.342370 0.887616 O\n0.576233 0.657630 0.112384 O\n0.423767 0.342370 0.112384 O\n0.423767 0.657630 0.887616 O\n0.335004 0.418489 0.879318 O\n0.664996 0.418489 0.120682 O\n0.664996 0.581511 0.879318 O\n0.335004 0.581511 0.120682 O\n0.612384 0.923767 0.157630 O\n0.387616 0.923767 0.842370 O\n0.387616 0.076233 0.157630 O\n0.612384 0.076233 0.842370 O\n0.879318 0.335004 0.418489 O\n0.120682 0.664996 0.418489 O\n0.879318 0.664996 0.581511 O\n0.120682 0.335004 0.581511 O\n0.157630 0.612384 0.923767 O\n0.842370 0.387616 0.923767 O\n0.157630 0.387616 0.076233 O\n0.842370 0.612384 0.076233 O\n0.418489 0.879318 0.335004 O\n0.418489 0.120682 0.664996 O\n0.581511 0.879318 0.664996 O\n0.581511 0.120682 0.335004 O\n0.923767 0.157630 0.612384 O\n0.923767 0.842370 0.387616 O\n0.076233 0.157630 0.387616 O\n0.076233 0.842370 0.612384 O\n0.130046 0.869954 0.869954 O\n0.869954 0.869954 0.130046 O\n0.869954 0.130046 0.869954 O\n0.130046 0.130046 0.130046 O\n0.629053 0.370947 0.370947 O\n0.370947 0.370947 0.629053 O\n0.370947 0.629053 0.370947 O\n0.629053 0.629053 0.629053 O\n0.369954 0.630046 0.630046 O\n0.630046 0.630046 0.369954 O\n0.630046 0.369954 0.630046 O\n0.369954 0.369954 0.369954 O\n0.870947 0.129053 0.129053 O\n0.129053 0.129053 0.870947 O\n0.129053 0.870947 0.129053 O\n0.870947 0.870947 0.870947 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Cd",
"Mo",
"O"
],
"chemical_system": "Cd-Mo-O-Y",
"density": 5.246997326014923,
"density_atomic": 0.07494783344368652,
"volume": 1280.890928916997,
"volume_molar": 8.035109866818031,
"formula_full": "Y16 Cd4 Mo12 O64",
"formula_reduced": "Y4CdMo3O16",
"formula_anonymous": "AB3C4D16",
"energy": -824.99740675,
"energy_per_atom": -8.593722986979166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -742.60540675,
"band_gap": 2.7768999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.205000Z",
"spacegroup": 201
},
{
"id": "mp-8540",
"created_at": "2022-09-04T14:41:36.874068Z",
"structure_string": "Nd1 Rh1 C2\n1.0\n2.365411 -3.318571 0.000000\n2.365411 3.318571 0.000000\n0.000000 0.000000 3.718364\nNd Rh C\n1 1 2\ndirect\n0.974955 0.025045 0.000000 Nd\n0.350748 0.649252 0.500000 Rh\n0.518493 0.196195 0.500000 C\n0.803805 0.481507 0.500000 C\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "C-Nd-Rh",
"density": 7.713462166326294,
"density_atomic": 0.06852047550969767,
"volume": 58.37671105236102,
"volume_molar": 8.788819276579146,
"formula_full": "Nd1 Rh1 C2",
"formula_reduced": "NdRhC2",
"formula_anonymous": "ABC2",
"energy": -31.6785839,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -31.6785839,
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"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.448000Z",
"spacegroup": 38
}
]
}