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{
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{
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"structure_string": "K2 Bi2 Se4\n1.0\n-3.087675 3.087675 6.435507\n3.087675 -3.087675 6.435507\n3.087675 3.087675 -6.435507\nK Bi Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.727826 0.727826 0.000000 Se\n0.477826 0.977826 0.500000 Se\n0.272174 0.272174 0.000000 Se\n0.022174 0.522174 0.500000 Se\n",
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{
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{
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{
"id": "mp-1296423",
"created_at": "2022-09-04T14:40:23.113942Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n5.679663 -0.006653 0.018803\n-2.825262 1.656349 4.986580\n0.011536 -9.829911 -0.028644\nLi Mn Co O\n2 2 6 16\ndirect\n0.748398 0.492715 0.241386 Li\n0.254038 0.507440 0.757648 Li\n0.999775 0.003128 0.002646 Mn\n0.499937 0.998202 0.498158 Mn\n0.748446 0.998165 0.249788 Co\n0.999550 0.999308 0.499228 Co\n0.750214 0.001755 0.750499 Co\n0.251051 0.000875 0.750545 Co\n0.500138 0.001189 0.000447 Co\n0.250791 0.997326 0.248885 Co\n0.593809 0.188573 0.861567 O\n0.092259 0.182274 0.367371 O\n0.402960 0.812244 0.134946 O\n0.907716 0.814277 0.636516 O\n0.656976 0.799728 0.384586 O\n0.156027 0.804961 0.879217 O\n0.904366 0.801112 0.134511 O\n0.402852 0.802573 0.637901 O\n0.146060 0.799416 0.382506 O\n0.651012 0.805182 0.879518 O\n0.851463 0.197758 0.617356 O\n0.351317 0.199745 0.120539 O\n0.099116 0.200788 0.863244 O\n0.594373 0.195881 0.364831 O\n0.342609 0.196262 0.617624 O\n0.844746 0.199125 0.118538 O\n",
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{
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"structure_string": "U1 Sb2 O6\n1.0\n2.006353 6.866915 0.000000\n-2.006353 6.866915 0.000000\n0.000000 1.380870 5.191900\nU Sb O\n1 2 6\ndirect\n0.500000 0.500000 0.500000 U\n0.190100 0.190100 0.752585 Sb\n0.809900 0.809900 0.247415 Sb\n0.586092 0.586092 0.174137 O\n0.413908 0.413908 0.825863 O\n0.303933 0.303933 0.406343 O\n0.932763 0.932763 0.379108 O\n0.067237 0.067237 0.620892 O\n0.696067 0.696067 0.593657 O\n",
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{
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"id": "mp-26432",
"created_at": "2022-09-04T14:40:21.494490Z",
"structure_string": "Co2 P8 O24\n1.0\n6.853358 4.828586 0.000000\n-6.853358 4.828586 0.000000\n0.000000 1.606553 7.498748\nCo P O\n2 8 24\ndirect\n0.131743 0.868257 0.250000 Co\n0.868257 0.131743 0.750000 Co\n0.563946 0.242314 0.627443 P\n0.798432 0.952767 0.164902 P\n0.201568 0.047233 0.835098 P\n0.047233 0.201568 0.335098 P\n0.436054 0.757686 0.372557 P\n0.952767 0.798432 0.664902 P\n0.757686 0.436054 0.872557 P\n0.242314 0.563946 0.127443 P\n0.667020 0.390707 0.061878 O\n0.332980 0.609293 0.938122 O\n0.122748 0.877252 0.750000 O\n0.609293 0.332980 0.438122 O\n0.001671 0.264764 0.502196 O\n0.079442 0.144718 0.842340 O\n0.890886 0.357358 0.818209 O\n0.264764 0.001671 0.002196 O\n0.391056 0.608944 0.250000 O\n0.842296 0.639829 0.819429 O\n0.608944 0.391056 0.750000 O\n0.877252 0.122748 0.250000 O\n0.735236 0.998329 0.997804 O\n0.998329 0.735236 0.497804 O\n0.144718 0.079442 0.342340 O\n0.920558 0.855282 0.157660 O\n0.109114 0.642642 0.181791 O\n0.855282 0.920558 0.657660 O\n0.357358 0.890886 0.318209 O\n0.360171 0.157704 0.680571 O\n0.642642 0.109114 0.681791 O\n0.157704 0.360171 0.180571 O\n0.639829 0.842296 0.319429 O\n0.390707 0.667020 0.561878 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.508192781335402,
"density_atomic": 0.06850728756705327,
"volume": 496.2975649374766,
"volume_molar": 8.790511161466837,
"formula_full": "Co2 P8 O24",
"formula_reduced": "Co(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -251.74032017,
"energy_per_atom": -7.4041270638235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.97632017,
"band_gap": 0.2670999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0027996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.102000Z",
"spacegroup": 15
}
]
}