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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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"created_at": "2022-09-04T14:43:06.490833Z",
"structure_string": "Ga12 Co4\n1.0\n6.270481 0.000000 0.000000\n0.000000 6.270481 0.000000\n0.000000 0.000000 6.466491\nGa Co\n12 4\ndirect\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.651281 0.348719 0.744995 Ga\n0.848719 0.848719 0.755005 Ga\n0.151281 0.151281 0.755005 Ga\n0.348719 0.651281 0.744995 Ga\n0.348719 0.651281 0.255005 Ga\n0.651281 0.348719 0.255005 Ga\n0.848719 0.848719 0.244995 Ga\n0.151281 0.151281 0.244995 Ga\n0.845143 0.154857 0.000000 Co\n0.654857 0.654857 0.500000 Co\n0.345143 0.345143 0.500000 Co\n0.154857 0.845143 0.000000 Co\n",
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"formula_full": "Ga12 Co4",
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{
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"structure_string": "Pu4 B16\n1.0\n7.105667 0.000000 0.000000\n0.000000 7.105667 0.000000\n0.000000 0.000000 4.016792\nPu B\n4 16\ndirect\n0.186584 0.686584 0.000000 Pu\n0.686584 0.813416 0.000000 Pu\n0.313416 0.186584 0.000000 Pu\n0.813416 0.313416 0.000000 Pu\n0.322755 0.460961 0.500000 B\n0.677245 0.539039 0.500000 B\n0.539039 0.322755 0.500000 B\n0.460961 0.677245 0.500000 B\n0.000000 0.000000 0.201649 B\n0.500000 0.500000 0.798351 B\n0.000000 0.000000 0.798351 B\n0.500000 0.500000 0.201649 B\n0.587155 0.087155 0.500000 B\n0.087155 0.412845 0.500000 B\n0.912845 0.587155 0.500000 B\n0.412845 0.912845 0.500000 B\n0.039039 0.177245 0.500000 B\n0.177245 0.960961 0.500000 B\n0.822755 0.039039 0.500000 B\n0.960961 0.822755 0.500000 B\n",
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{
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{
"id": "mp-1220770",
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{
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"id": "mp-25938",
"created_at": "2022-09-04T14:43:06.509592Z",
"structure_string": "Li4 Mo4 P8 O32\n1.0\n17.221939 0.000000 0.000000\n0.000000 4.997392 0.000000\n0.000000 0.944397 7.110424\nLi Mo P O\n4 4 8 32\ndirect\n0.112202 0.203943 0.506330 Li\n0.612202 0.296057 0.993670 Li\n0.387798 0.703943 0.006330 Li\n0.887798 0.796057 0.493670 Li\n0.130435 0.196659 0.001770 Mo\n0.630435 0.303341 0.498230 Mo\n0.369565 0.696659 0.501770 Mo\n0.869565 0.803341 0.998230 Mo\n0.711691 0.861004 0.256224 P\n0.538414 0.757431 0.717995 P\n0.038414 0.742569 0.782005 P\n0.211691 0.638996 0.243776 P\n0.288309 0.138996 0.743776 P\n0.461586 0.242569 0.282005 P\n0.961586 0.257431 0.217995 P\n0.788309 0.361004 0.756224 P\n0.699108 0.006310 0.436766 O\n0.187558 0.943273 0.180479 O\n0.668843 0.987594 0.087742 O\n0.068970 0.884850 0.950178 O\n0.300892 0.993690 0.563234 O\n0.812442 0.056727 0.819521 O\n0.331157 0.012406 0.912258 O\n0.931030 0.115150 0.049822 O\n0.567246 0.058879 0.676271 O\n0.935971 0.128804 0.406159 O\n0.198217 0.147351 0.779149 O\n0.553045 0.234837 0.299907 O\n0.053045 0.265163 0.200093 O\n0.435971 0.371196 0.093841 O\n0.431030 0.384850 0.450178 O\n0.698217 0.352649 0.720851 O\n0.067246 0.441121 0.823729 O\n0.199108 0.493690 0.063234 O\n0.831157 0.487594 0.587742 O\n0.312442 0.443273 0.680479 O\n0.687558 0.556727 0.319521 O\n0.168843 0.512406 0.412258 O\n0.800892 0.506310 0.936766 O\n0.932754 0.558879 0.176271 O\n0.301783 0.647351 0.279149 O\n0.568970 0.615150 0.549822 O\n0.564029 0.628804 0.906159 O\n0.946955 0.734837 0.799907 O\n0.446955 0.765163 0.700093 O\n0.801783 0.852649 0.220851 O\n0.064029 0.871196 0.593841 O\n0.432754 0.941121 0.323729 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.1782963240930986,
"density_atomic": 0.0784368735668165,
"volume": 611.9570785685532,
"volume_molar": 7.677690971287931,
"formula_full": "Li4 Mo4 P8 O32",
"formula_reduced": "LiMo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -370.23838881,
"energy_per_atom": -7.713299766875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.44638881,
"band_gap": 1.3699,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.929000Z",
"spacegroup": 14
}
]
}