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{
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{
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{
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{
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"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",
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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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"elements": [
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"volume": 277.1766890721305,
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"formula_full": "Li4 Mn5 Cu3 O16",
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{
"id": "mp-542178",
"created_at": "2022-09-04T14:44:19.840664Z",
"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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{
"id": "mp-1094093",
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"structure_string": "Nb2 C2\n1.0\n1.568087 -2.716006 0.000000\n1.568087 2.716006 0.000000\n0.000000 0.000000 5.366184\nNb C\n2 2\ndirect\n0.333333 0.666667 0.250000 Nb\n0.666667 0.333333 0.750000 Nb\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Zr6 Cl12\n1.0\n4.853264 -6.606945 0.000000\n4.853264 6.606945 0.000000\n-4.141039 0.000000 7.075146\nZr Cl\n6 12\ndirect\n0.700904 0.968054 0.897620 Zr\n0.102380 0.299096 0.031946 Zr\n0.897620 0.700904 0.968054 Zr\n0.968054 0.897620 0.700904 Zr\n0.031946 0.102380 0.299096 Zr\n0.299096 0.031946 0.102380 Zr\n0.852103 0.550210 0.629086 Cl\n0.921554 0.777670 0.312612 Cl\n0.078446 0.222330 0.687388 Cl\n0.687388 0.078446 0.222330 Cl\n0.312612 0.921554 0.777670 Cl\n0.222330 0.687388 0.078446 Cl\n0.629086 0.852103 0.550210 Cl\n0.147897 0.449790 0.370914 Cl\n0.449790 0.370914 0.147897 Cl\n0.550210 0.629086 0.852103 Cl\n0.370914 0.147897 0.449790 Cl\n0.777670 0.312612 0.921554 Cl\n",
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{
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{
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{
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"nsites": 11,
"nelements": 3,
"elements": [
"Mn",
"C",
"N"
],
"chemical_system": "C-Mn-N",
"density": 2.5891180596273617,
"density_atomic": 0.07458733129288078,
"volume": 147.47812811275537,
"volume_molar": 8.073945877421146,
"formula_full": "Mn2 C3 N6",
"formula_reduced": "Mn2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -96.77844901999998,
"energy_per_atom": -8.798040819999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.61244902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0006398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.190000Z",
"spacegroup": 12
}
]
}