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{
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{
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{
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{
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{
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"structure_string": "Ce14 Gd18 O55\n1.0\n8.978535 -0.005747 -3.176948\n-4.474113 7.709541 -3.119873\n-0.025613 0.095093 18.988881\nCe Gd O\n14 18 55\ndirect\n0.496387 0.247587 0.873588 Ce\n0.489733 0.737768 0.620833 Ce\n0.724451 0.481976 0.616376 Ce\n0.758884 0.754451 0.502676 Ce\n0.495403 0.248197 0.371533 Ce\n0.702214 0.232782 0.740160 Ce\n0.485326 0.996002 0.496123 Ce\n0.759086 0.008247 0.874450 Ce\n0.978552 0.250187 0.615630 Ce\n0.755042 0.756336 0.005506 Ce\n0.706945 0.239087 0.241953 Ce\n0.490398 0.994038 0.001290 Ce\n0.758314 0.009344 0.375864 Ce\n0.982454 0.254150 0.117811 Ce\n0.006388 0.772549 0.890568 Gd\n0.240152 0.973640 0.625463 Gd\n0.010096 0.777688 0.390356 Gd\n0.294116 0.523402 0.871335 Gd\n0.275231 0.752056 0.753166 Gd\n0.245891 0.233055 0.989132 Gd\n0.242267 0.961878 0.124849 Gd\n0.533319 0.526938 0.760445 Gd\n0.270270 0.739119 0.248097 Gd\n0.293872 0.525618 0.383276 Gd\n0.243032 0.247888 0.482773 Gd\n0.528184 0.525217 0.260377 Gd\n0.529322 0.766409 0.137183 Gd\n0.715310 0.478185 0.117166 Gd\n0.001175 0.504425 0.512672 Gd\n0.008164 0.001819 0.247168 Gd\n0.003674 0.007631 0.750834 Gd\n0.975609 0.501384 0.014984 Gd\n0.231665 0.979708 0.755509 O\n0.231950 0.743709 0.872075 O\n0.227155 0.278464 0.873494 O\n0.009903 0.034159 0.630047 O\n0.242714 0.465260 0.736664 O\n0.016057 0.250953 0.508416 O\n0.257157 0.740511 0.629466 O\n0.223949 0.957008 0.244268 O\n0.741934 0.008288 0.000069 O\n0.235965 0.745329 0.373593 O\n0.524525 0.762956 0.751625 O\n0.520734 0.513863 0.877841 O\n0.485764 0.226544 0.989947 O\n0.235365 0.508640 0.488921 O\n0.520375 0.760029 0.506283 O\n0.248701 0.258260 0.362833 O\n0.480381 0.476875 0.620234 O\n0.474456 0.242655 0.740712 O\n0.010624 0.035501 0.128653 O\n0.235816 0.458683 0.237484 O\n0.254507 0.024970 0.512949 O\n0.517053 0.008588 0.871547 O\n0.761609 0.776543 0.885645 O\n0.017427 0.260122 0.005321 O\n0.253596 0.713286 0.114549 O\n0.759436 0.278432 0.873493 O\n0.987193 0.733569 -0.000254 O\n0.488115 0.984037 0.622419 O\n0.744325 0.013681 0.499623 O\n0.781991 0.513716 0.761465 O\n0.528315 0.769571 0.259269 O\n0.998288 0.979998 0.863083 O\n0.524587 0.518229 0.381057 O\n0.492514 0.239514 0.492492 O\n0.765485 0.744415 0.638192 O\n0.735896 0.495175 0.502077 O\n0.499675 0.743317 0.002615 O\n0.465588 0.476984 0.117393 O\n0.473198 0.241834 0.241234 O\n0.742837 0.239812 0.627831 O\n0.249889 0.016799 0.012911 O\n0.775200 0.042242 0.752816 O\n0.766459 0.778151 0.387878 O\n0.510961 0.011021 0.374377 O\n0.985968 0.510596 0.634282 O\n0.763261 0.279126 0.374564 O\n0.995256 0.735668 0.499581 O\n0.493745 0.994466 0.124788 O\n0.777482 0.515308 0.261641 O\n0.001540 0.987146 0.363613 O\n0.772635 0.749423 0.134607 O\n0.723899 0.487799 0.998169 O\n0.748253 0.237261 0.129985 O\n0.775607 0.039296 0.252031 O\n0.985560 0.511458 0.135888 O\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Ce",
"Gd",
"O"
],
"chemical_system": "Ce-Gd-O",
"density": 7.149933480370597,
"density_atomic": 0.06604333057549368,
"volume": 1317.3169681464035,
"volume_molar": 9.118469204269056,
"formula_full": "Ce14 Gd18 O55",
"formula_reduced": "Ce14Gd18O55",
"formula_anonymous": "A14B18C55",
"energy": -944.09293128,
"energy_per_atom": -10.851642888275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -906.30793128,
"band_gap": 1.4543,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.287000Z",
"spacegroup": 1
},
{
"id": "mp-1184354",
"created_at": "2022-09-04T14:44:28.551313Z",
"structure_string": "Gd2 Ir1 Au1\n1.0\n0.000000 3.549573 3.549573\n3.549573 0.000000 3.549573\n3.549573 3.549573 0.000000\nGd Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Ir",
"Au"
],
"chemical_system": "Au-Gd-Ir",
"density": 13.063759466705518,
"density_atomic": 0.044719986002953245,
"volume": 89.445466278452,
"volume_molar": 13.466329706816783,
"formula_full": "Gd2 Ir1 Au1",
"formula_reduced": "Gd2IrAu",
"formula_anonymous": "ABC2",
"energy": -43.40108376,
"energy_per_atom": -10.85027094,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.40108376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2171055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.589000Z",
"spacegroup": 225
}
]
}