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{
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{
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{
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{
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{
"id": "mp-1028370",
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"structure_string": "Ba1 Mg14 Ni1\n1.0\n6.612960 0.240187 0.000000\n-3.098472 5.366710 0.000000\n0.000000 0.000000 10.504004\nBa Mg Ni\n1 14 1\ndirect\n0.123353 0.811676 0.125000 Ba\n0.156829 0.328414 0.625000 Mg\n0.167325 0.833662 0.625000 Mg\n0.616079 0.319989 0.125000 Mg\n0.662530 0.326436 0.625000 Mg\n0.616079 0.796088 0.125000 Mg\n0.662530 0.836093 0.625000 Mg\n0.348225 0.180857 0.383193 Mg\n0.348225 0.180857 0.866807 Mg\n0.348225 0.667369 0.383193 Mg\n0.348225 0.667369 0.866807 Mg\n0.870550 0.185275 0.341451 Mg\n0.870550 0.185275 0.908549 Mg\n0.828056 0.664028 0.396414 Mg\n0.828056 0.664028 0.853586 Mg\n0.205165 0.352582 0.125000 Ni\n",
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{
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{
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{
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{
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{
"id": "mp-1236228",
"created_at": "2022-09-04T14:46:14.346973Z",
"structure_string": "Ba2 Li1 Eu1 Cu4 O8\n1.0\n0.000000 0.000000 4.011920\n3.899869 0.204919 0.000000\n-1.173810 15.062462 0.000000\nBa Li Eu Cu O\n2 1 1 4 8\ndirect\n0.500000 0.376731 0.728989 Ba\n0.500000 0.423488 0.211210 Ba\n0.000000 0.840349 0.349712 Li\n0.500000 0.415036 0.971924 Eu\n0.000000 0.925825 0.084066 Cu\n0.000000 0.901212 0.865508 Cu\n0.000000 0.342028 0.454919 Cu\n0.000000 0.856530 0.590338 Cu\n0.000000 0.331101 0.324850 O\n0.000000 0.872253 0.712034 O\n0.000000 0.402419 0.878302 O\n0.000000 0.426483 0.084297 O\n0.000000 0.354887 0.581102 O\n0.000000 0.842530 0.467092 O\n0.500000 0.926395 0.091363 O\n0.500000 0.904401 0.877443 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Eu",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Eu-Li-O",
"density": 5.7243598460117635,
"density_atomic": 0.06761561641318328,
"volume": 236.6317257573713,
"volume_molar": 8.906434754953796,
"formula_full": "Ba2 Li1 Eu1 Cu4 O8",
"formula_reduced": "Ba2LiEu(CuO2)4",
"formula_anonymous": "ABC2D4E8",
"energy": -101.76887181,
"energy_per_atom": -6.360554488125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.27287181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8115587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.456000Z",
"spacegroup": 6
},
{
"id": "mp-861625",
"created_at": "2022-09-04T14:46:14.537447Z",
"structure_string": "Li1 Zn1 Ag2\n1.0\n0.000000 3.178950 3.178950\n3.178950 0.000000 3.178950\n3.178950 3.178950 0.000000\nLi Zn Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Ag"
],
"chemical_system": "Ag-Li-Zn",
"density": 7.445446834398746,
"density_atomic": 0.06225566895673041,
"volume": 64.25117691338474,
"volume_molar": 9.67324078420163,
"formula_full": "Li1 Zn1 Ag2",
"formula_reduced": "LiZnAg2",
"formula_anonymous": "ABC2",
"energy": -9.60883158,
"energy_per_atom": -2.402207895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.60883158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.507000Z",
"spacegroup": 225
}
]
}