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{
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"structure_string": "Ce2 Mg4\n1.0\n1.604986 5.737927 0.000000\n-1.604986 5.737927 0.000000\n0.000000 1.978536 8.102250\nCe Mg\n2 4\ndirect\n0.644561 0.644561 0.472532 Ce\n0.355439 0.355439 0.527468 Ce\n0.308710 0.308710 0.127467 Mg\n0.028179 0.028179 0.183254 Mg\n0.971821 0.971821 0.816746 Mg\n0.691290 0.691290 0.872533 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 4.199996476387444,
"density_atomic": 0.040205859257945245,
"volume": 149.2319803814245,
"volume_molar": 14.978266529174945,
"formula_full": "Ce2 Mg4",
"formula_reduced": "CeMg2",
"formula_anonymous": "AB2",
"energy": -18.23863048,
"energy_per_atom": -3.0397717466666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.23863048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6152971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.385000Z",
"spacegroup": 12
},
{
"id": "mp-1206086",
"created_at": "2022-09-04T14:44:07.318316Z",
"structure_string": "La2 Mg2 Ni4\n1.0\n4.195815 0.000000 0.000000\n-2.097908 6.408476 0.000000\n0.000000 0.000000 5.683823\nLa Mg Ni\n2 2 4\ndirect\n0.720252 0.440505 0.250000 La\n0.279748 0.559495 0.750000 La\n0.456433 0.912865 0.250000 Mg\n0.543567 0.087135 0.750000 Mg\n0.090166 0.180332 0.039363 Ni\n0.909834 0.819668 0.960637 Ni\n0.909834 0.819668 0.539363 Ni\n0.090166 0.180332 0.460637 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Mg",
"Ni"
],
"chemical_system": "La-Mg-Ni",
"density": 6.097487181079359,
"density_atomic": 0.05234537898311716,
"volume": 152.83106465959912,
"volume_molar": 11.504627298509591,
"formula_full": "La2 Mg2 Ni4",
"formula_reduced": "LaMgNi2",
"formula_anonymous": "ABC2",
"energy": -37.87677369,
"energy_per_atom": -4.73459671125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.87677369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.113000Z",
"spacegroup": 63
},
{
"id": "mp-1234041",
"created_at": "2022-09-04T14:44:07.265028Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n8.939884 -0.105549 -0.000727\n-0.113533 10.416386 2.035814\n-0.000557 -0.000462 4.067036\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.251785 0.726327 0.134654 Ba\n0.739903 0.031297 0.982682 Ba\n0.257371 0.992724 0.500930 Mg\n0.041525 0.273763 0.360891 Nb\n0.242828 0.460191 0.767781 Nb\n0.448856 0.281059 0.357736 Nb\n0.570143 0.731984 0.631573 Nb\n0.762350 0.540468 0.227639 Nb\n0.928115 0.734864 0.630641 Nb\n0.746991 0.599595 0.698029 N\n0.909098 0.419371 0.288173 N\n0.094169 0.866179 0.565541 O\n0.087081 0.299402 0.848066 O\n0.095374 0.593984 0.701053 O\n0.247830 0.439582 0.278066 O\n0.249289 0.174695 0.410422 O\n0.402072 0.596567 0.699430 O\n0.408770 0.309837 0.843074 O\n0.417772 0.870643 0.561468 O\n0.569547 0.143333 0.426816 O\n0.574369 0.729353 0.133065 O\n0.586959 0.425492 0.285245 O\n0.755263 0.859080 0.568487 O\n0.922629 0.723612 0.136408 O\n0.914604 0.134620 0.430496 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Nb",
"N",
"O"
],
"chemical_system": "Ba-Mg-N-Nb-O",
"density": 4.860328883468503,
"density_atomic": 0.06601751280738953,
"volume": 378.68739576631975,
"volume_molar": 9.122035205370423,
"formula_full": "Ba2 Mg1 Nb6 N2 O14",
"formula_reduced": "Ba2MgNb6(NO7)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -220.69551509,
"energy_per_atom": -8.8278206036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.35551509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0899624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.651000Z",
"spacegroup": 8
}
]
}