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{
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{
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{
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"structure_string": "Y1 Mg14 Ni1\n1.0\n6.387007 -0.000000 0.000000\n-3.193503 5.531309 0.000000\n-0.000000 0.000000 10.217016\nY Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.179041 0.839520 0.125000 Mg\n0.159892 0.829945 0.625000 Mg\n0.660480 0.320959 0.125000 Mg\n0.670055 0.340108 0.625000 Mg\n0.660480 0.839520 0.125000 Mg\n0.670055 0.829945 0.625000 Mg\n0.326319 0.173681 0.394685 Mg\n0.326319 0.173681 0.855315 Mg\n0.326319 0.652639 0.394685 Mg\n0.326319 0.652639 0.855315 Mg\n0.847361 0.173681 0.394685 Mg\n0.847361 0.173681 0.855315 Mg\n0.833333 0.666667 0.365694 Mg\n0.833333 0.666667 0.884306 Mg\n0.166667 0.333333 0.625000 Ni\n",
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{
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{
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"created_at": "2022-09-04T14:41:04.221060Z",
"structure_string": "Nd14 Pd6\n1.0\n0.000000 0.000000 -6.501313\n-5.114491 -8.796564 0.000000\n-5.114491 8.796564 0.000000\nNd Pd\n14 6\ndirect\n0.450721 0.333481 0.666519 Nd\n0.950721 0.666519 0.333481 Nd\n0.245148 0.126685 0.873315 Nd\n0.244362 0.746941 0.873368 Nd\n0.244362 0.126632 0.253059 Nd\n0.745148 0.873315 0.126685 Nd\n0.744362 0.253059 0.126632 Nd\n0.744362 0.873368 0.746941 Nd\n0.446153 0.538394 0.461606 Nd\n0.445210 0.923367 0.461665 Nd\n0.445210 0.538335 0.076633 Nd\n0.946153 0.461606 0.538394 Nd\n0.945210 0.076633 0.538335 Nd\n0.945210 0.461665 0.923367 Nd\n0.190675 0.810901 0.189099 Pd\n0.190580 0.377825 0.188820 Pd\n0.190580 0.811180 0.622175 Pd\n0.690675 0.189099 0.810901 Pd\n0.690580 0.622175 0.811180 Pd\n0.690580 0.188820 0.377825 Pd\n",
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{
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"structure_string": "Li4 H8 N4 O12\n1.0\n14.455976 0.000000 0.000000\n0.000000 3.475636 0.000000\n0.000000 1.890008 6.203549\nLi H N O\n4 8 4 12\ndirect\n0.334418 0.640357 0.145132 Li\n0.834418 0.359643 0.354868 Li\n0.665582 0.359643 0.854868 Li\n0.165582 0.640357 0.645132 Li\n0.957145 0.912290 0.257252 H\n0.457145 0.087710 0.242748 H\n0.042855 0.087710 0.742748 H\n0.542855 0.912290 0.757252 H\n0.881647 0.033454 0.067023 H\n0.381647 0.966546 0.432977 H\n0.118353 0.966546 0.932977 H\n0.618353 0.033454 0.567023 H\n0.862031 0.208752 0.779778 N\n0.362031 0.791248 0.720222 N\n0.137969 0.791248 0.220222 N\n0.637969 0.208752 0.279778 N\n0.784986 0.353532 0.698542 O\n0.284986 0.646468 0.801458 O\n0.215014 0.646468 0.301458 O\n0.715014 0.353532 0.198542 O\n0.922002 0.177464 0.643767 O\n0.422002 0.822536 0.856233 O\n0.077998 0.822536 0.356233 O\n0.577998 0.177464 0.143767 O\n0.889409 0.932113 0.226816 O\n0.389409 0.067887 0.273184 O\n0.110591 0.067887 0.773184 O\n0.610591 0.932113 0.726816 O\n",
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{
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{
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"formula_reduced": "CeEu3",
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"energy": -72.21754846,
"energy_per_atom": -9.0271935575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.21754846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.1890316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.086000Z",
"spacegroup": 194
},
{
"id": "mp-1105546",
"created_at": "2022-09-04T14:41:01.560356Z",
"structure_string": "La1 Fe4 Cu3 O12\n1.0\n-3.754026 3.759325 -3.749864\n3.754016 -3.759341 -3.749870\n-3.754010 -3.759324 -3.749881\nLa Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.144313 0.832828 0.688516 O\n0.478657 0.167173 0.688515 O\n0.521343 0.832827 0.311485 O\n0.855687 0.167172 0.311484 O\n0.687906 0.854427 0.833478 O\n0.687906 0.521383 0.166523 O\n0.312094 0.478617 0.833477 O\n0.312094 0.145573 0.166522 O\n0.167247 0.311508 0.521246 O\n0.832755 0.311508 0.855737 O\n0.167245 0.688492 0.144263 O\n0.832753 0.688492 0.478754 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-O",
"density": 5.843527797861923,
"density_atomic": 0.09448188571813158,
"volume": 211.6807877826034,
"volume_molar": 6.373857501072631,
"formula_full": "La1 Fe4 Cu3 O12",
"formula_reduced": "LaFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -144.11789677000002,
"energy_per_atom": -7.205894838500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.84989677000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.681000Z",
"spacegroup": 204
}
]
}