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{
"id": "mp-1224147",
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"structure_string": "In1 Ga1 Cu2 Se4\n1.0\n-2.882828 2.882828 5.729353\n2.882828 -2.882828 5.729353\n2.882828 2.882828 -5.729353\nIn Ga Cu Se\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.103875 0.100870 0.467500 Se\n0.633370 0.636375 0.532500 Se\n0.363625 0.896125 0.996995 Se\n0.899130 0.366630 0.003005 Se\n",
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{
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{
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"structure_string": "Li1 Co2 Cu1 O6\n1.0\n6.028271 -2.787583 -0.053574\n0.000000 -1.470183 2.403650\n-3.430501 -3.986759 -2.438487\nLi Co Cu O\n1 2 1 6\ndirect\n0.663134 0.668432 0.162114 Li\n0.995820 0.002090 0.993116 Co\n0.677315 0.661342 0.658629 Co\n0.325295 0.337353 0.349474 Cu\n0.991191 0.504404 0.207636 O\n0.378378 0.810810 0.572654 O\n0.696142 0.151929 0.888719 O\n0.298702 0.850649 0.124499 O\n0.661613 0.169194 0.435418 O\n0.979075 0.510462 0.774409 O\n",
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{
"id": "mp-1517051",
"created_at": "2022-09-04T14:39:41.891615Z",
"structure_string": "K4 Sr4 Pr4 Bi4 O24\n1.0\n8.797468 0.000000 0.000000\n0.000000 8.766556 0.000000\n0.000000 0.000000 8.858907\nK Sr Pr Bi O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 -0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.987313 0.217091 0.276170 O\n0.012687 0.782909 0.276170 O\n0.012687 0.217091 0.723830 O\n0.987313 0.782909 0.723830 O\n0.280203 0.987468 0.198951 O\n0.280203 0.012532 0.801049 O\n0.719797 0.012532 0.198951 O\n0.719797 0.987468 0.801049 O\n0.213054 0.267608 0.987237 O\n0.786946 0.267608 0.012763 O\n0.213054 0.732392 0.012763 O\n0.786946 0.732392 0.987237 O\n0.512687 0.282909 0.223830 O\n0.487313 0.717091 0.223830 O\n0.487313 0.282909 0.776170 O\n0.512687 0.717091 0.776170 O\n0.219797 0.512532 0.301049 O\n0.219797 0.487468 0.698951 O\n0.780203 0.487468 0.301049 O\n0.780203 0.512532 0.698951 O\n0.286946 0.232392 0.512763 O\n0.713054 0.232392 0.487237 O\n0.286946 0.767608 0.487237 O\n0.713054 0.767608 0.512763 O\n",
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"spacegroup": 48
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{
"id": "mp-1185608",
"created_at": "2022-09-04T14:39:41.906036Z",
"structure_string": "La1 Gd3\n1.0\n-2.570471 2.570471 5.137443\n2.570471 -2.570471 5.137443\n2.570471 2.570471 -5.137443\nLa Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.749999 0.250000 0.499999 Gd\n0.250000 0.749999 0.499999 Gd\n0.499999 0.499999 0.000000 Gd\n",
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{
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"created_at": "2022-09-04T14:39:41.916245Z",
"structure_string": "P8 S12 O6\n1.0\n13.003087 0.000000 0.000000\n0.000000 6.965406 0.000000\n0.000000 1.940015 7.476678\nP S O\n8 12 6\ndirect\n0.864508 0.179116 0.178173 P\n0.250000 0.193215 0.957065 P\n0.364508 0.820884 0.821827 P\n0.135492 0.820884 0.821827 P\n0.635492 0.179116 0.178173 P\n0.250000 0.707090 0.166091 P\n0.750000 0.806785 0.042935 P\n0.750000 0.292910 0.833909 P\n0.972738 0.281536 0.292079 S\n0.472738 0.718464 0.707921 S\n0.027262 0.718464 0.707921 S\n0.527262 0.281536 0.292079 S\n0.750000 0.503983 0.624422 S\n0.250000 0.496017 0.375578 S\n0.881164 0.880295 0.181559 S\n0.618836 0.880295 0.181559 S\n0.118836 0.119705 0.818441 S\n0.250000 0.987961 0.215031 S\n0.750000 0.012039 0.784969 S\n0.381164 0.119705 0.818441 S\n0.652590 0.295393 0.967704 O\n0.250000 0.801041 0.739211 O\n0.847410 0.295393 0.967704 O\n0.347410 0.704607 0.032296 O\n0.152590 0.704607 0.032296 O\n0.750000 0.198959 0.260789 O\n",
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{
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"structure_string": "K1 Pb3\n1.0\n5.101371 0.000000 0.000000\n0.000000 5.101371 0.000000\n0.000000 0.000000 5.101371\nK Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
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{
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{
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"created_at": "2022-09-04T14:39:41.957366Z",
"structure_string": "Mg4 Co2 Ir2 O12\n1.0\n5.247613 0.000000 0.000000\n0.000000 5.038987 0.000000\n0.000000 5.024258 7.382773\nMg Co Ir O\n4 2 2 12\ndirect\n0.935906 0.235047 0.752434 Mg\n0.435906 0.764953 0.747566 Mg\n0.564094 0.235047 0.252434 Mg\n0.064094 0.764953 0.247566 Mg\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.433062 0.620626 0.246605 O\n0.188560 0.891040 0.932088 O\n0.182048 0.245613 0.570660 O\n0.682048 0.754387 0.929340 O\n0.688560 0.108960 0.567912 O\n0.933062 0.379374 0.253395 O\n0.066938 0.620626 0.746605 O\n0.311440 0.891040 0.432088 O\n0.317952 0.245613 0.070660 O\n0.811440 0.108960 0.067912 O\n0.817952 0.754387 0.429340 O\n0.566938 0.379374 0.753395 O\n",
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{
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"chemical_system": "Fe-K-Rb-S",
"density": 3.4338606396624978,
"density_atomic": 0.04592517611779222,
"volume": 261.2945885982349,
"volume_molar": 13.112939936373847,
"formula_full": "K1 Rb1 Fe4 S6",
"formula_reduced": "KRb(Fe2S3)2",
"formula_anonymous": "ABC4D6",
"energy": -71.95695396,
"energy_per_atom": -5.996412830000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.93895396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6395945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.227000Z",
"spacegroup": 38
}
]
}