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{
"id": "mp-1110613",
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{
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{
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"structure_string": "Mn3 As3 Pd3\n1.0\n3.337125 -5.780071 0.000000\n3.337125 5.780071 0.000000\n0.000000 0.000000 3.751526\nMn As Pd\n3 3 3\ndirect\n0.407941 0.000000 0.500000 Mn\n0.000000 0.407941 0.500000 Mn\n0.592059 0.592059 0.500000 Mn\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n0.000000 0.000000 0.500000 As\n0.738231 0.000000 0.000000 Pd\n0.000000 0.738231 0.000000 Pd\n0.261769 0.261769 0.000000 Pd\n",
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"formula_full": "Mn3 As3 Pd3",
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{
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{
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"structure_string": "Sr4 Ca1 Y1 Ga2 Cu4 O14\n1.0\n7.087252 0.000000 0.000000\n-2.189035 7.364391 0.000000\n-0.860554 -1.643873 7.938919\nSr Ca Y Ga Cu O\n4 1 1 2 4 14\ndirect\n0.030754 0.602138 0.747433 Sr\n0.819862 0.749340 0.183600 Sr\n0.068929 0.120181 0.565989 Sr\n0.253694 0.584903 0.192468 Sr\n0.026112 0.135525 0.985377 Ca\n0.505658 0.999986 0.504288 Y\n0.562636 0.416281 0.435530 Ga\n0.631559 0.761704 0.737516 Ga\n0.435118 0.477130 0.849570 Cu\n0.386851 0.964737 0.087201 Cu\n0.605312 0.283938 0.042796 Cu\n0.860465 0.288252 0.299172 Cu\n0.888752 0.372274 0.097894 O\n0.964761 0.088302 0.253247 O\n0.704899 0.615115 0.870336 O\n0.786417 0.331861 0.514595 O\n0.552065 0.467978 0.220162 O\n0.537635 0.654318 0.518292 O\n0.521892 0.875654 0.246264 O\n0.349231 0.135610 0.969458 O\n0.380333 0.222544 0.485845 O\n0.764735 0.998826 0.733705 O\n0.243410 0.877130 0.637685 O\n0.168050 0.377575 0.836980 O\n0.161196 0.803887 0.452193 O\n0.123675 0.794809 0.032404 O\n",
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"formula_full": "Sr4 Ca1 Y1 Ga2 Cu4 O14",
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"spacegroup": 1
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{
"id": "mp-1225648",
"created_at": "2022-09-04T14:48:06.379829Z",
"structure_string": "Er4 Cr1 Se7\n1.0\n1.970838 6.494591 0.000000\n-1.970838 6.494591 0.000000\n0.000000 3.065854 11.528194\nEr Cr Se\n4 1 7\ndirect\n0.695264 0.695264 0.204145 Er\n0.304993 0.304993 0.803482 Er\n0.999303 0.999303 0.006486 Er\n0.113347 0.113347 0.564954 Er\n0.884587 0.884587 0.423577 Cr\n0.747000 0.747000 0.636638 Se\n0.270181 0.270181 0.353375 Se\n0.337027 0.337027 0.051009 Se\n0.660049 0.660049 0.948648 Se\n0.031401 0.031401 0.228854 Se\n0.964915 0.964915 0.784185 Se\n0.491933 0.491933 0.494647 Se\n",
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"elements": [
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"volume": 295.1168493314745,
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"formula_full": "Er4 Cr1 Se7",
"formula_reduced": "Er4CrSe7",
"formula_anonymous": "AB4C7",
"energy": -74.23162086,
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{
"id": "mp-1215263",
"created_at": "2022-09-04T14:48:06.796810Z",
"structure_string": "Zr1 B2 Mo3 C2\n1.0\n1.597662 -8.833292 0.000000\n1.597662 8.833292 0.000000\n0.000000 0.000000 3.161352\nZr B Mo C\n1 2 3 2\ndirect\n0.313563 0.686437 0.500000 Zr\n0.471404 0.528596 0.500000 B\n0.528353 0.471647 0.000000 B\n0.687501 0.312499 0.000000 Mo\n0.071092 0.928908 0.500000 Mo\n0.932901 0.067099 0.000000 Mo\n0.186047 0.813953 0.500000 C\n0.809140 0.190860 0.000000 C\n",
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"formula_full": "Zr1 B2 Mo3 C2",
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{
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"structure_string": "Li4 Mn3 Cr2 Cu3 O16\n1.0\n5.872750 0.041265 0.069598\n-2.900800 5.028025 -0.001138\n0.111731 0.062726 9.436536\nLi Mn Cr Cu O\n4 3 2 3 16\ndirect\n0.334828 0.667713 0.895485 Li\n0.002298 0.001083 0.998368 Li\n0.005583 0.002635 0.490243 Li\n0.672829 0.336218 0.396703 Li\n0.655028 0.827498 0.214411 Mn\n0.831814 0.662779 0.715181 Mn\n0.831893 0.169441 0.715090 Mn\n0.335174 0.667523 0.489773 Cr\n0.662727 0.331398 0.989977 Cr\n0.168045 0.828569 0.213308 Cu\n0.168219 0.339245 0.213374 Cu\n0.338111 0.169225 0.714665 Cu\n0.152555 0.831391 0.597398 O\n0.043138 0.521259 0.345391 O\n0.336119 0.667634 0.111098 O\n0.993982 0.997115 0.300624 O\n0.990064 0.995218 0.810546 O\n0.152514 0.321152 0.597303 O\n0.495092 0.966101 0.344402 O\n0.494975 0.528673 0.344165 O\n0.320010 0.160068 0.090939 O\n0.678722 0.839490 0.604673 O\n0.528873 0.489607 0.841107 O\n0.528969 0.039672 0.841073 O\n0.679959 0.340220 0.609235 O\n0.816554 0.667305 0.093795 O\n0.965395 0.482804 0.835493 O\n0.816525 0.149264 0.094019 O\n",
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{
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"structure_string": "Y1 Se1\n1.0\n0.000000 2.891207 2.891207\n2.891207 0.000000 2.891207\n2.891207 2.891207 0.000000\nY Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "mp-1205560",
"created_at": "2022-09-04T14:48:06.132503Z",
"structure_string": "Rb4 As4 Pd2\n1.0\n3.425905 -7.440123 0.000000\n3.425905 7.440123 0.000000\n0.000000 0.000000 6.299155\nRb As Pd\n4 4 2\ndirect\n0.793421 0.206579 0.250000 Rb\n0.206579 0.793421 0.750000 Rb\n0.416571 0.583429 0.250000 Rb\n0.583429 0.416571 0.750000 Rb\n0.929485 0.716414 0.250000 As\n0.070515 0.283586 0.750000 As\n0.283586 0.070515 0.250000 As\n0.716414 0.929485 0.750000 As\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"formula_full": "Rb4 As4 Pd2",
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{
"id": "mp-1194722",
"created_at": "2022-09-04T14:48:06.140169Z",
"structure_string": "K4 Li4 Tm4 F20\n1.0\n-0.082394 0.000000 6.284940\n5.933849 0.000000 -2.552079\n0.000000 11.854476 0.000000\nK Li Tm F\n4 4 4 20\ndirect\n0.543248 0.059474 0.350007 K\n0.956752 0.940526 0.850007 K\n0.456752 0.940526 0.649993 K\n0.043248 0.059474 0.149993 K\n0.963889 0.563664 0.246714 Li\n0.536111 0.436336 0.746714 Li\n0.036111 0.436336 0.753286 Li\n0.463889 0.563664 0.253286 Li\n0.820148 0.682103 0.498061 Tm\n0.679852 0.317897 0.998061 Tm\n0.179852 0.317897 0.501939 Tm\n0.320148 0.682103 0.001939 Tm\n0.453260 0.664122 0.471035 F\n0.046740 0.335878 0.971035 F\n0.546740 0.335878 0.528965 F\n0.953260 0.664122 0.028965 F\n0.829384 0.044877 0.509767 F\n0.670616 0.955123 0.009767 F\n0.170616 0.955123 0.490233 F\n0.329384 0.044877 0.990233 F\n0.280721 0.726697 0.191629 F\n0.219279 0.273303 0.691629 F\n0.719279 0.273303 0.808371 F\n0.780721 0.726697 0.308371 F\n0.964247 0.464824 0.397132 F\n0.535753 0.535176 0.897132 F\n0.035753 0.535176 0.602868 F\n0.464247 0.464824 0.102868 F\n0.776346 0.293839 0.172123 F\n0.723654 0.706161 0.672123 F\n0.223654 0.706161 0.827877 F\n0.276346 0.293839 0.327877 F\n",
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{
"id": "mp-1275937",
"created_at": "2022-09-04T14:48:06.146236Z",
"structure_string": "Co4 O8\n1.0\n-2.436415 1.409272 -0.006873\n2.471914 4.274245 -0.021290\n0.000690 -0.015470 -10.294806\nCo O\n4 8\ndirect\n0.498773 0.500971 0.501832 Co\n0.998749 0.001026 0.002318 Co\n0.998773 0.000940 0.501832 Co\n0.498748 0.501020 0.002314 Co\n0.499287 0.834108 0.410616 O\n0.999294 0.334000 0.410678 O\n0.498176 0.832928 0.093452 O\n0.998182 0.333043 0.093503 O\n0.498258 0.167781 0.593002 O\n0.998253 0.667898 0.592944 O\n0.499313 0.169071 0.911241 O\n0.999307 0.668979 0.911182 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.221529168095506,
"density_atomic": 0.08387358997733094,
"volume": 143.0724499004194,
"volume_molar": 7.180020268153114,
"formula_full": "Co4 O8",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -80.89560056,
"energy_per_atom": -6.741300046666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.84760056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.864000Z",
"spacegroup": 194
}
]
}