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{
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{
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"structure_string": "La4 Cd2 Pd4\n1.0\n7.934637 0.000000 0.000000\n0.000000 7.934637 0.000000\n0.000000 0.000000 3.980387\nLa Cd Pd\n4 2 4\ndirect\n0.678944 0.178944 0.500000 La\n0.321056 0.821056 0.500000 La\n0.178944 0.321056 0.500000 La\n0.821056 0.678944 0.500000 La\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.125580 0.625580 0.000000 Pd\n0.874420 0.374420 0.000000 Pd\n0.625580 0.874420 0.000000 Pd\n0.374420 0.125580 0.000000 Pd\n",
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{
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{
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"structure_string": "Nd2 Cu4\n1.0\n-2.176800 3.532253 3.665900\n2.176800 -3.532253 3.665900\n2.176800 3.532253 -3.665900\nNd Cu\n2 4\ndirect\n0.209104 0.459104 0.750000 Nd\n0.790896 0.540896 0.250000 Nd\n0.387424 0.834782 0.552642 Cu\n0.612576 0.165218 0.447358 Cu\n0.217859 0.165218 0.052642 Cu\n0.782141 0.834782 0.947358 Cu\n",
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{
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{
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{
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"spacegroup": 142
},
{
"id": "mp-1104659",
"created_at": "2022-09-04T14:48:30.055485Z",
"structure_string": "Dy4 Mn2 Ni2 O12\n1.0\n5.588095 0.000000 0.000000\n0.000000 5.263761 0.000000\n0.000000 5.207853 7.552374\nDy Mn Ni O\n4 2 2 12\ndirect\n0.072306 0.269359 0.749359 Dy\n0.427694 0.269359 0.249359 Dy\n0.927694 0.730641 0.250641 Dy\n0.572306 0.730641 0.750641 Dy\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.704950 0.238294 0.443703 O\n0.795050 0.238294 0.943703 O\n0.295050 0.761706 0.556297 O\n0.204950 0.761706 0.056297 O\n0.186868 0.352694 0.446845 O\n0.313132 0.352694 0.946845 O\n0.813132 0.647306 0.553155 O\n0.686868 0.647306 0.053155 O\n0.464355 0.134827 0.757208 O\n0.035645 0.134827 0.257208 O\n0.535645 0.865173 0.242792 O\n0.964355 0.865173 0.742792 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Ni",
"O"
],
"chemical_system": "Dy-Mn-Ni-O",
"density": 7.992584497564907,
"density_atomic": 0.09002985786713617,
"volume": 222.14852354332828,
"volume_molar": 6.689048392020484,
"formula_full": "Dy4 Mn2 Ni2 O12",
"formula_reduced": "Dy2MnNiO6",
"formula_anonymous": "ABC2D6",
"energy": -164.83378765,
"energy_per_atom": -8.2416893825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.17178765,
"band_gap": 0.5364999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:55.966000Z",
"spacegroup": 14
}
]
}