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{
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{
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{
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"structure_string": "Cu16 As4\n1.0\n6.396210 0.000000 0.000000\n0.000000 6.396210 0.000000\n0.000000 0.000000 6.396210\nCu As\n16 4\ndirect\n0.810054 0.310054 0.189946 Cu\n0.310054 0.189946 0.810054 Cu\n0.189946 0.810054 0.310054 Cu\n0.689946 0.689946 0.689946 Cu\n0.043785 0.879949 0.703198 Cu\n0.296802 0.543785 0.620051 Cu\n0.379949 0.796802 0.956215 Cu\n0.543785 0.620051 0.296802 Cu\n0.796802 0.956215 0.379949 Cu\n0.879949 0.703198 0.043785 Cu\n0.956215 0.379949 0.796802 Cu\n0.703198 0.043785 0.879949 Cu\n0.620051 0.296802 0.543785 Cu\n0.456215 0.120051 0.203198 Cu\n0.203198 0.456215 0.120051 Cu\n0.120051 0.203198 0.456215 Cu\n0.439880 0.939880 0.560120 As\n0.939880 0.560120 0.439880 As\n0.560120 0.439880 0.939880 As\n0.060120 0.060120 0.060120 As\n",
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{
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"structure_string": "Mg15 Mo1\n1.0\n3.156378 -5.467007 0.000000\n3.156378 5.467007 0.000000\n0.000000 0.000000 10.083244\nMg Mo\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.999788 0.499894 0.500000 Mg\n0.001769 0.500884 0.000000 Mg\n0.500106 0.499894 0.500000 Mg\n0.499116 0.500884 0.000000 Mg\n0.500106 0.000212 0.500000 Mg\n0.499116 0.998231 0.000000 Mg\n0.160479 0.320957 0.260184 Mg\n0.160479 0.320957 0.739816 Mg\n0.160479 0.839521 0.260184 Mg\n0.160479 0.839521 0.739816 Mg\n0.679043 0.839521 0.260184 Mg\n0.679043 0.839521 0.739816 Mg\n0.666667 0.333333 0.249078 Mg\n0.666667 0.333333 0.750922 Mg\n0.000000 0.000000 0.500000 Mo\n",
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"total_magnetization": 0.0008184,
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"updated_at": "2021-11-28T01:37:08.623000Z",
"spacegroup": 143
},
{
"id": "mp-985554",
"created_at": "2022-09-04T14:45:24.396200Z",
"structure_string": "Ac6 Nd2\n1.0\n3.942543 -6.828684 0.000000\n3.942543 6.828684 0.000000\n0.000000 0.000000 6.351256\nAc Nd\n6 2\ndirect\n0.831754 0.168246 0.750000 Ac\n0.336491 0.168246 0.750000 Ac\n0.831754 0.663509 0.750000 Ac\n0.168246 0.831754 0.250000 Ac\n0.663509 0.831754 0.250000 Ac\n0.168246 0.336491 0.250000 Ac\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Nd"
],
"chemical_system": "Ac-Nd",
"density": 8.014147796707542,
"density_atomic": 0.023393053732066526,
"volume": 341.9818588726546,
"volume_molar": 25.743286143719757,
"formula_full": "Ac6 Nd2",
"formula_reduced": "Ac3Nd",
"formula_anonymous": "AB3",
"energy": -33.90167802,
"energy_per_atom": -4.2377097525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.90167802,
"band_gap": 0.0,
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"total_magnetization": 0.1839628,
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"updated_at": "2021-11-28T01:36:54.373000Z",
"spacegroup": 194
},
{
"id": "mp-1320203",
"created_at": "2022-09-04T14:45:24.407113Z",
"structure_string": "Li10 Co4 Ni6 O20\n1.0\n-1.012533 4.921373 -0.213509\n-6.709784 -2.935362 6.884670\n2.399284 2.396161 6.833218\nLi Co Ni O\n10 4 6 20\ndirect\n0.000377 0.001459 0.500445 Li\n0.500721 0.501085 0.001163 Li\n0.596033 0.099922 0.306835 Li\n0.097520 0.600087 0.806809 Li\n0.409909 0.903725 0.691944 Li\n0.910059 0.402712 0.191851 Li\n0.700230 0.198311 0.591160 Li\n0.200878 0.698518 0.089763 Li\n0.293303 0.796717 0.411312 Li\n0.793454 0.296773 0.911806 Li\n0.298882 0.296536 0.397809 Co\n0.797675 0.795691 0.897414 Co\n0.699423 0.704086 0.600012 Co\n0.200891 0.204077 0.100980 Co\n0.002759 0.501805 0.498164 Ni\n0.602118 0.600541 0.295115 Ni\n0.399617 0.399088 0.702190 Ni\n0.504314 0.001955 0.998403 Ni\n0.103101 0.100832 0.795414 Ni\n0.899127 0.898881 0.201704 Ni\n0.619888 0.395837 0.457592 O\n0.120469 0.895425 0.958165 O\n0.371759 0.605044 0.555635 O\n0.869732 0.104905 0.055334 O\n0.081166 0.306047 0.636497 O\n0.580934 0.805767 0.135705 O\n0.935785 0.698927 0.369434 O\n0.436476 0.199014 0.870128 O\n0.988621 0.209553 0.337776 O\n0.487308 0.709697 0.837568 O\n0.006703 0.789380 0.662442 O\n0.508626 0.290477 0.163230 O\n0.230442 0.008832 0.232078 O\n0.730635 0.509097 0.733204 O\n0.749108 0.984767 0.765892 O\n0.249044 0.484708 0.265851 O\n0.348662 0.117392 0.537396 O\n0.849205 0.617527 0.036937 O\n0.662868 0.883167 0.448460 O\n0.162176 0.381637 0.950381 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.691933696772627,
"density_atomic": 0.11564817424553617,
"volume": 345.87662330989144,
"volume_molar": 5.207294277914158,
"formula_full": "Li10 Co4 Ni6 O20",
"formula_reduced": "Li5Co2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -244.90294487,
"energy_per_atom": -6.12257362175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.36494487,
"band_gap": 0.4882999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0057417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.194000Z",
"spacegroup": 1
}
]
}