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{
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{
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"structure_string": "Y4 Fe13 Si2 Sb2 O28\n1.0\n5.541396 -0.020129 1.346669\n1.672950 9.389316 0.413237\n-0.072368 -0.001772 12.333653\nY Fe Si Sb O\n4 13 2 2 28\ndirect\n0.072534 0.656427 0.411353 Y\n0.514672 0.345792 0.411670 Y\n0.926252 0.346948 0.588364 Y\n0.484514 0.656833 0.587849 Y\n0.921866 0.646762 0.737333 Fe\n0.664194 0.316355 0.125661 Fe\n0.343276 0.354236 0.737288 Fe\n0.079022 0.353162 0.262894 Fe\n0.336044 0.682850 0.874105 Fe\n0.287396 0.000986 0.424510 Fe\n0.208714 0.682357 0.126216 Fe\n0.999730 0.000326 0.000191 Fe\n0.427224 0.998707 0.149107 Fe\n0.791125 0.316678 0.873376 Fe\n0.658083 0.645875 0.262135 Fe\n0.576073 0.999181 0.851186 Fe\n0.712403 0.000934 0.576937 Fe\n0.243700 0.280233 0.999964 Si\n0.757010 0.718137 0.999804 Si\n0.855329 0.999904 0.286431 Sb\n0.142633 0.000435 0.713952 Sb\n0.714387 0.409202 0.256125 O\n0.126912 0.390967 0.419483 O\n0.955477 0.336960 0.999579 O\n0.295280 0.104093 0.000031 O\n0.872840 0.610386 0.580106 O\n0.287259 0.590568 0.742899 O\n0.009614 0.111900 0.587440 O\n0.976972 0.893242 0.419723 O\n0.706758 0.894151 0.999825 O\n0.120706 0.896202 0.160725 O\n0.313739 0.337326 0.110825 O\n0.027856 0.589319 0.256931 O\n0.396544 0.893182 0.581460 O\n0.724866 0.101964 0.157341 O\n0.574537 0.661379 0.110175 O\n0.045392 0.661000 0.999754 O\n0.280704 0.896993 0.840614 O\n0.881902 0.102249 0.842485 O\n0.595097 0.110355 0.412720 O\n0.113964 0.119161 0.293706 O\n0.887424 0.879010 0.708163 O\n0.425358 0.338031 0.889679 O\n0.410869 0.118593 0.706790 O\n0.545932 0.391367 0.580497 O\n0.686533 0.661125 0.889071 O\n0.595689 0.877827 0.290871 O\n0.972747 0.410654 0.743453 O\n0.452847 0.609675 0.419203 O\n",
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"formula_full": "Y4 Fe13 Si2 Sb2 O28",
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{
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{
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"structure_string": "Rb1 Y1 Mg6 O8\n1.0\n9.162303 -0.000000 -0.000000\n-0.000000 4.632946 0.000000\n0.000000 -0.000000 4.632946\nRb Y Mg O\n1 1 6 8\ndirect\n0.500000 -0.000000 0.000000 Rb\n0.000000 -0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268256 0.000000 0.500000 Mg\n0.731744 -0.000000 0.500000 Mg\n0.268256 0.500000 0.000000 Mg\n0.731744 0.500000 -0.000000 Mg\n0.232723 -0.000000 -0.000000 O\n0.767277 0.000000 0.000000 O\n0.248872 0.500000 0.500000 O\n0.751128 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "V12 C16 N4 O28\n1.0\n6.586260 0.000000 0.000000\n0.000000 8.526418 0.000000\n0.000000 8.132837 18.269321\nV C N O\n12 16 4 28\ndirect\n0.382596 0.956935 0.789068 V\n0.117404 0.956935 0.289068 V\n0.617404 0.043065 0.210932 V\n0.882596 0.043065 0.710932 V\n0.178780 0.776305 0.706356 V\n0.321220 0.776305 0.206356 V\n0.821220 0.223695 0.293644 V\n0.678780 0.223695 0.793644 V\n0.680028 0.642738 0.774599 V\n0.819972 0.642738 0.274599 V\n0.319972 0.357262 0.225401 V\n0.180028 0.357262 0.725401 V\n0.327874 0.183959 0.519377 C\n0.172126 0.183959 0.019377 C\n0.672126 0.816041 0.480623 C\n0.827874 0.816041 0.980623 C\n0.135624 0.280969 0.494191 C\n0.364376 0.280969 0.994191 C\n0.864376 0.719031 0.505809 C\n0.635624 0.719031 0.005809 C\n0.197245 0.380816 0.417105 C\n0.302755 0.380816 0.917105 C\n0.802755 0.619184 0.582895 C\n0.697245 0.619184 0.082895 C\n0.319413 0.217705 0.440458 C\n0.180587 0.217705 0.940458 C\n0.680587 0.782295 0.559542 C\n0.819413 0.782295 0.059542 C\n0.369047 0.374189 0.469886 N\n0.130953 0.374189 0.969886 N\n0.630953 0.625811 0.530114 N\n0.869047 0.625811 0.030114 N\n0.280177 0.857700 0.868691 O\n0.219823 0.857700 0.368691 O\n0.719823 0.142300 0.131309 O\n0.780177 0.142300 0.631309 O\n0.207077 0.823704 0.620733 O\n0.292923 0.823704 0.120733 O\n0.792923 0.176296 0.379267 O\n0.707077 0.176296 0.879267 O\n0.719801 0.575509 0.861160 O\n0.780199 0.575509 0.361160 O\n0.280199 0.424491 0.138840 O\n0.219801 0.424491 0.638840 O\n0.163577 0.535870 0.748858 O\n0.336423 0.535870 0.248858 O\n0.836423 0.464130 0.251142 O\n0.663577 0.464130 0.751142 O\n0.676242 0.006721 0.787010 O\n0.823758 0.006721 0.287010 O\n0.323758 0.993279 0.212990 O\n0.176242 0.993279 0.712990 O\n0.443256 0.767526 0.752372 O\n0.056744 0.767526 0.252372 O\n0.556744 0.232474 0.247628 O\n0.943256 0.232474 0.747628 O\n0.390246 0.211224 0.773407 O\n0.109754 0.211224 0.273407 O\n0.609754 0.788776 0.226593 O\n0.890246 0.788776 0.726593 O\n",
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"elements": [
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],
"chemical_system": "C-N-O-V",
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"formula_full": "V12 C16 N4 O28",
"formula_reduced": "V3C4NO7",
"formula_anonymous": "AB3C4D7",
"energy": -470.15542569,
"energy_per_atom": -7.8359237615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.07542569,
"band_gap": 1.0271,
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"total_magnetization": 8.0007176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.786000Z",
"spacegroup": 14
},
{
"id": "mp-1147679",
"created_at": "2022-09-04T14:44:27.945832Z",
"structure_string": "In1 Cu6 O8\n1.0\n0.000000 4.619564 4.619564\n4.619564 0.000000 4.619564\n4.619564 4.619564 0.000000\nIn Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.142574 0.142574 0.572278 O\n0.142574 0.572278 0.142574 O\n0.572278 0.142574 0.142574 O\n0.857426 0.427722 0.857426 O\n0.142574 0.142574 0.142574 O\n0.857426 0.857426 0.857426 O\n0.857426 0.857426 0.427722 O\n0.427722 0.857426 0.857426 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cu-In-O",
"density": 5.256090134124451,
"density_atomic": 0.07607786189670473,
"volume": 197.16642431889528,
"volume_molar": 7.9157597359618315,
"formula_full": "In1 Cu6 O8",
"formula_reduced": "In(Cu3O4)2",
"formula_anonymous": "AB6C8",
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"updated_at": "2021-11-28T01:36:36.455000Z",
"spacegroup": 225
}
]
}