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{
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{
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{
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{
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"structure_string": "Ba6 Zr2 N6\n1.0\n8.502032 -0.000070 0.000000\n-4.251076 7.362910 0.000000\n0.000000 0.000000 5.863715\nBa Zr N\n6 2 6\ndirect\n0.898364 0.647422 0.250000 Ba\n0.749042 0.101632 0.250000 Ba\n0.352591 0.250950 0.250000 Ba\n0.101636 0.352578 0.750000 Ba\n0.250958 0.898368 0.750000 Ba\n0.647409 0.749050 0.750000 Ba\n0.666670 0.333337 0.750000 Zr\n0.333330 0.666663 0.250000 Zr\n0.866000 0.605044 0.750000 N\n0.739033 0.134005 0.750000 N\n0.394965 0.260963 0.750000 N\n0.134000 0.394956 0.250000 N\n0.260967 0.865995 0.250000 N\n0.605035 0.739037 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"N"
],
"chemical_system": "Ba-N-Zr",
"density": 4.93300911064,
"density_atomic": 0.0381403803152714,
"volume": 367.06503407346474,
"volume_molar": 15.789409309032862,
"formula_full": "Ba6 Zr2 N6",
"formula_reduced": "Ba3ZrN3",
"formula_anonymous": "AB3C3",
"energy": -89.73374556,
"energy_per_atom": -6.409553254285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.56774556,
"band_gap": 0.0598999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.572000Z",
"spacegroup": 176
},
{
"id": "mp-9307",
"created_at": "2022-09-04T14:44:22.910158Z",
"structure_string": "Ba2 Zn1 N2\n1.0\n-2.110529 2.110529 6.527481\n2.110529 -2.110529 6.527481\n2.110529 2.110529 -6.527481\nBa Zn N\n2 1 2\ndirect\n0.655391 0.655391 0.000000 Ba\n0.344609 0.344609 0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.858455 0.858455 0.000000 N\n0.141545 0.141545 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"N"
],
"chemical_system": "Ba-N-Zn",
"density": 5.255315749222537,
"density_atomic": 0.04299141590034018,
"volume": 116.30228721916637,
"volume_molar": 14.007774886875378,
"formula_full": "Ba2 Zn1 N2",
"formula_reduced": "Ba2ZnN2",
"formula_anonymous": "AB2C2",
"energy": -24.60867086,
"energy_per_atom": -4.921734172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.88667086,
"band_gap": 0.4771000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.864000Z",
"spacegroup": 139
},
{
"id": "mp-1247526",
"created_at": "2022-09-04T14:41:29.709876Z",
"structure_string": "Ba1 Zn2 N2\n1.0\n3.665530 -0.000002 -0.000001\n-1.832766 3.174444 0.000000\n-0.000005 -0.000003 6.598978\nBa Zn N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666668 0.333334 0.120078 Zn\n0.333332 0.666666 0.879922 Zn\n0.666665 0.333332 0.791133 N\n0.333335 0.666668 0.208867 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"N"
],
"chemical_system": "Ba-N-Zn",
"density": 6.404602204425245,
"density_atomic": 0.06511619457726658,
"volume": 76.78581392017654,
"volume_molar": 9.248299595969408,
"formula_full": "Ba1 Zn2 N2",
"formula_reduced": "Ba(ZnN)2",
"formula_anonymous": "AB2C2",
"energy": -22.45305888,
"energy_per_atom": -4.490611776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.73105888,
"band_gap": 0.5057,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.452000Z",
"spacegroup": 164
}
]
}