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{
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{
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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": "Na6 Si3 F18\n1.0\n4.672565 -8.093119 0.000000\n4.672565 8.093119 0.000000\n0.000000 0.000000 4.582008\nNa Si F\n6 3 18\ndirect\n0.343179 0.343179 0.000000 Na\n0.000000 0.656821 0.000000 Na\n0.656821 0.000000 0.000000 Na\n0.656821 0.656821 0.000000 Na\n0.000000 0.343179 0.000000 Na\n0.343179 0.000000 0.000000 Na\n0.666667 0.333333 0.499941 Si\n0.333333 0.666667 0.500059 Si\n0.000000 0.000000 0.000000 Si\n0.579182 0.420818 0.716114 F\n0.579182 0.158363 0.716114 F\n0.841637 0.420818 0.716114 F\n0.158363 0.579182 0.283886 F\n0.420818 0.841637 0.283886 F\n0.420818 0.579182 0.283886 F\n0.754133 0.245867 0.285668 F\n0.754133 0.508266 0.285668 F\n0.491734 0.245867 0.285668 F\n0.088262 0.911738 0.209353 F\n0.088262 0.176523 0.209353 F\n0.823477 0.911738 0.209353 F\n0.176523 0.088262 0.790647 F\n0.911738 0.823477 0.790647 F\n0.911738 0.088262 0.790647 F\n0.245867 0.754133 0.714332 F\n0.245867 0.491734 0.714332 F\n0.508266 0.754133 0.714332 F\n",
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{
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{
"id": "mp-556942",
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{
"id": "mp-1246023",
"created_at": "2022-09-04T14:45:00.341319Z",
"structure_string": "Mg6 Cr4 N8\n1.0\n6.247260 0.211989 0.030892\n-4.539626 5.801095 0.000000\n-0.065151 -0.050983 5.429783\nMg Cr N\n6 4 8\ndirect\n0.222380 0.987714 0.977984 Mg\n0.777620 0.765334 0.522016 Mg\n0.777620 0.012286 0.022016 Mg\n0.222380 0.234666 0.477984 Mg\n0.000000 0.595124 0.750000 Mg\n0.000000 0.404876 0.250000 Mg\n0.609174 0.178519 0.599545 Cr\n0.390826 0.569344 0.900455 Cr\n0.390826 0.821481 0.400455 Cr\n0.609174 0.430656 0.099545 Cr\n0.221956 0.946198 0.566780 N\n0.778044 0.724243 0.933220 N\n0.778044 0.053802 0.433220 N\n0.221956 0.275757 0.066780 N\n0.710340 0.264529 0.934886 N\n0.289660 0.554188 0.565114 N\n0.289660 0.735471 0.065114 N\n0.710340 0.445812 0.434886 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"N"
],
"chemical_system": "Cr-Mg-N",
"density": 3.8291958065879723,
"density_atomic": 0.08909803007529678,
"volume": 202.0246686126303,
"volume_molar": 6.759005507653409,
"formula_full": "Mg6 Cr4 N8",
"formula_reduced": "Mg3(CrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -126.30758991,
"energy_per_atom": -7.017088328333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.41958991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9937462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.152000Z",
"spacegroup": 15
},
{
"id": "mp-772976",
"created_at": "2022-09-04T14:44:58.927408Z",
"structure_string": "Li8 Mn15 Ni1 O32\n1.0\n5.910788 -5.932573 0.000000\n5.910788 5.932573 0.000000\n-0.043651 0.000000 8.374421\nLi Mn Ni O\n8 15 1 32\ndirect\n0.121474 0.126463 0.625989 Li\n0.878526 0.374011 0.873537 Li\n0.873537 0.878526 0.374011 Li\n0.625989 0.121474 0.126463 Li\n0.623124 0.623124 0.623124 Li\n0.376876 0.376876 0.376876 Li\n0.374011 0.873537 0.878526 Li\n0.126463 0.625989 0.121474 Li\n0.004635 0.248843 0.252229 Mn\n0.000000 0.504061 0.495939 Mn\n0.995365 0.747771 0.751157 Mn\n0.750560 0.500000 0.249440 Mn\n0.756609 0.243391 0.500000 Mn\n0.747771 0.751157 0.995365 Mn\n0.751157 0.995365 0.747771 Mn\n0.504061 0.495939 0.000000 Mn\n0.500000 0.249440 0.750560 Mn\n0.500000 0.756609 0.243391 Mn\n0.495939 0.000000 0.504061 Mn\n0.248843 0.252229 0.004635 Mn\n0.243391 0.500000 0.756609 Mn\n0.252229 0.004635 0.248843 Mn\n0.249440 0.750560 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.019488 0.248762 0.022904 O\n0.022904 0.019488 0.248762 O\n0.011609 0.737506 0.513901 O\n0.997544 0.516390 0.726701 O\n0.002456 0.273299 0.483610 O\n0.988391 0.486099 0.262494 O\n0.977096 0.751238 0.980512 O\n0.980512 0.977096 0.751238 O\n0.776258 0.241266 0.269047 O\n0.769179 0.495668 0.483141 O\n0.760870 0.760870 0.760870 O\n0.751238 0.980512 0.977096 O\n0.730953 0.758734 0.223742 O\n0.737506 0.513901 0.011609 O\n0.758734 0.223742 0.730953 O\n0.726701 0.997544 0.516390 O\n0.516859 0.504332 0.230821 O\n0.516390 0.726701 0.997544 O\n0.513901 0.011609 0.737506 O\n0.504332 0.230821 0.516859 O\n0.495668 0.483141 0.769179 O\n0.486099 0.262494 0.988391 O\n0.483610 0.002456 0.273299 O\n0.483141 0.769179 0.495668 O\n0.273299 0.483610 0.002456 O\n0.241266 0.269047 0.776258 O\n0.262494 0.988391 0.486099 O\n0.269047 0.776258 0.241266 O\n0.248762 0.022904 0.019488 O\n0.239130 0.239130 0.239130 O\n0.230821 0.516859 0.504332 O\n0.223742 0.730953 0.758734 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.100393743769859,
"density_atomic": 0.09534869809080433,
"volume": 587.3179300955844,
"volume_molar": 6.315912939120445,
"formula_full": "Li8 Mn15 Ni1 O32",
"formula_reduced": "Li8Mn15NiO32",
"formula_anonymous": "AB8C15D32",
"energy": -430.9809026,
"energy_per_atom": -7.696087546428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.4359026,
"band_gap": 0.5663,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.9926385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.591000Z",
"spacegroup": 155
}
]
}