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{
"id": "mp-1099927",
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{
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{
"id": "mp-1238810",
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"structure_string": "Zr2 Zn6 N8\n1.0\n5.358265 0.000000 0.000000\n0.000000 5.844171 0.000000\n0.000000 0.000000 6.707405\nZr Zn N\n2 6 8\ndirect\n0.774045 0.332952 0.000000 Zr\n0.274045 0.667048 0.500000 Zr\n0.273381 0.164274 0.250018 Zn\n0.773381 0.835726 0.249982 Zn\n0.773381 0.835726 0.750018 Zn\n0.273381 0.164274 0.749982 Zn\n0.273543 0.675910 0.000000 Zn\n0.773543 0.324090 0.500000 Zn\n0.895173 0.161573 0.745777 N\n0.395173 0.838427 0.754223 N\n0.395173 0.838427 0.245777 N\n0.895173 0.161573 0.254223 N\n0.895351 0.674046 0.000000 N\n0.395351 0.325954 0.500000 N\n0.380693 0.337971 0.000000 N\n0.880693 0.662029 0.500000 N\n",
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},
{
"id": "mp-1228825",
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{
"id": "mp-1228868",
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"structure_string": "Al1 Ni1\n1.0\n-1.938694 -1.381114 1.381114\n-1.938694 1.381114 -1.381114\n0.000000 -2.191628 -2.191628\nAl Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ni\n",
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"spacegroup": 123
},
{
"id": "mp-1226097",
"created_at": "2022-09-04T14:44:19.812489Z",
"structure_string": "Cr6 Co2 Cu1 Se12\n1.0\n1.834411 6.371101 0.000000\n-1.834411 6.371101 0.000000\n0.000000 3.598436 16.713786\nCr Co Cu Se\n6 2 1 12\ndirect\n0.500927 0.500927 0.240801 Cr\n0.166575 0.166575 0.573127 Cr\n0.833485 0.833485 0.906961 Cr\n0.166515 0.166515 0.093039 Cr\n0.833425 0.833425 0.426873 Cr\n0.499073 0.499073 0.759199 Cr\n0.666719 0.666719 0.333755 Co\n0.333281 0.333281 0.666245 Co\n0.000000 0.000000 0.000000 Cu\n0.303832 0.303832 0.324496 Se\n0.969760 0.969760 0.656332 Se\n0.644884 0.644884 0.992964 Se\n0.355116 0.355116 0.007036 Se\n0.030240 0.030240 0.343668 Se\n0.696168 0.696168 0.675504 Se\n0.967218 0.967218 0.151764 Se\n0.634782 0.634782 0.481115 Se\n0.301534 0.301534 0.814182 Se\n0.698466 0.698466 0.185818 Se\n0.365218 0.365218 0.518885 Se\n0.032782 0.032782 0.848236 Se\n",
"nsites": 21,
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"density": 6.124486471181341,
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"volume": 390.6753130354499,
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"formula_full": "Cr6 Co2 Cu1 Se12",
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"energy": -132.54491153,
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{
"id": "mp-752865",
"created_at": "2022-09-04T14:44:19.825227Z",
"structure_string": "Li4 Mn5 Cu3 O16\n1.0\n2.884899 5.095014 0.000000\n-2.884899 5.095014 0.000000\n0.000000 0.416648 9.428676\nLi Mn Cu O\n4 5 3 16\ndirect\n0.667798 0.667798 0.899656 Li\n0.001092 0.001092 0.996682 Li\n0.003394 0.003394 0.489488 Li\n0.336997 0.336997 0.398580 Li\n0.664468 0.664468 0.484811 Mn\n0.827723 0.827723 0.215124 Mn\n0.329542 0.329542 0.986364 Mn\n0.661787 0.169284 0.713638 Mn\n0.169284 0.661787 0.713638 Mn\n0.827149 0.339864 0.210161 Cu\n0.339864 0.827149 0.210161 Cu\n0.170027 0.170027 0.712045 Cu\n0.825757 0.330081 0.595078 O\n0.524689 0.524689 0.351020 O\n0.669301 0.669301 0.111066 O\n0.997930 0.997930 0.296484 O\n0.997098 0.997098 0.806424 O\n0.330081 0.825757 0.595078 O\n0.966224 0.536358 0.350207 O\n0.536358 0.966224 0.350207 O\n0.164447 0.164447 0.092938 O\n0.838176 0.838176 0.605154 O\n0.492064 0.040490 0.845397 O\n0.040490 0.492064 0.845397 O\n0.340147 0.340147 0.608378 O\n0.658146 0.153611 0.094931 O\n0.482979 0.482979 0.834672 O\n0.153611 0.658146 0.094931 O\n",
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"volume": 277.1766890721305,
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"formula_full": "Li4 Mn5 Cu3 O16",
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{
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"structure_string": "Nd2 Zn15 Ge2\n1.0\n5.090613 -4.655461 0.000000\n5.090613 4.655461 0.000000\n0.833108 0.000000 6.847890\nNd Zn Ge\n2 15 2\ndirect\n0.333573 0.333573 0.333573 Nd\n0.666427 0.666427 0.666427 Nd\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.691171 0.308829 0.000000 Zn\n0.308829 0.000000 0.691171 Zn\n0.000000 0.691171 0.308829 Zn\n0.308829 0.691171 0.000000 Zn\n0.691171 0.000000 0.308829 Zn\n0.000000 0.308829 0.691171 Zn\n0.170538 0.648411 0.648411 Zn\n0.648411 0.648411 0.170538 Zn\n0.648411 0.170538 0.648411 Zn\n0.351589 0.829462 0.351589 Zn\n0.829462 0.351589 0.351589 Zn\n0.351589 0.351589 0.829462 Zn\n0.099136 0.099136 0.099136 Ge\n0.900864 0.900864 0.900864 Ge\n",
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{
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"structure_string": "Yb4 Fe2 Sb2 O14\n1.0\n-3.606981 3.646681 5.087814\n3.606981 -3.646681 5.087814\n3.606981 3.646681 -5.087814\nYb Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.430705 0.180705 0.250000 O\n0.834270 0.584270 0.250000 O\n0.425175 0.582830 0.257560 O\n0.825271 0.167615 0.242440 O\n0.425175 0.167615 0.842344 O\n0.825271 0.582830 0.657656 O\n0.569295 0.819295 0.750000 O\n0.165730 0.415730 0.750000 O\n0.574825 0.417170 0.742440 O\n0.174729 0.832385 0.757560 O\n0.574825 0.832385 0.157656 O\n0.174729 0.417170 0.342344 O\n0.126935 0.876935 0.250000 O\n0.873065 0.123065 0.750000 O\n",
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{
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{
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"structure_string": "Fe12 As5\n1.0\n5.737105 -3.377003 0.000000\n5.737105 3.377003 0.000000\n3.749317 0.000000 5.501013\nFe As\n12 5\ndirect\n0.736862 0.263138 0.500000 Fe\n0.500000 0.736862 0.263138 Fe\n0.263138 0.500000 0.736862 Fe\n0.514093 0.224869 0.004900 Fe\n0.004900 0.514093 0.224869 Fe\n0.382188 0.382188 0.382188 Fe\n0.617812 0.617812 0.617812 Fe\n0.000000 0.000000 0.000000 Fe\n0.775131 0.485907 0.995100 Fe\n0.485907 0.995100 0.775131 Fe\n0.995100 0.775131 0.485907 Fe\n0.224869 0.004900 0.514093 Fe\n0.000000 0.345967 0.654033 As\n0.654033 0.000000 0.345967 As\n0.345967 0.654033 0.000000 As\n0.856306 0.856306 0.856306 As\n0.143694 0.143694 0.143694 As\n",
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{
"id": "mp-12699",
"created_at": "2022-09-04T14:44:05.272885Z",
"structure_string": "Ca6 Au8\n1.0\n4.489298 -6.968008 0.000000\n4.489298 6.968008 0.000000\n-6.326008 0.000000 5.356169\nCa Au\n6 8\ndirect\n0.399947 0.025907 0.280686 Ca\n0.025907 0.280686 0.399947 Ca\n0.280686 0.399947 0.025907 Ca\n0.600053 0.974093 0.719314 Ca\n0.974093 0.719314 0.600053 Ca\n0.719314 0.600053 0.974093 Ca\n0.056141 0.555075 0.222056 Au\n0.222056 0.056141 0.555075 Au\n0.555075 0.222056 0.056141 Au\n0.777944 0.943859 0.444925 Au\n0.943859 0.444925 0.777944 Au\n0.444925 0.777944 0.943859 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ca",
"Au"
],
"chemical_system": "Au-Ca",
"density": 8.99998028446335,
"density_atomic": 0.04177887034393462,
"volume": 335.09761955620934,
"volume_molar": 14.414321666488727,
"formula_full": "Ca6 Au8",
"formula_reduced": "Ca3Au4",
"formula_anonymous": "A3B4",
"energy": -49.26611172,
"energy_per_atom": -3.51900798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.26611172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.365000Z",
"spacegroup": 148
}
]
}