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{
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{
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{
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{
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"structure_string": "Li12 Fe4 O10 F4\n1.0\n5.916894 0.000000 0.000000\n-2.860725 5.179923 0.000000\n-1.225247 -1.311663 9.807018\nLi Fe O F\n12 4 10 4\ndirect\n0.126447 0.208511 0.092124 Li\n0.135336 0.475136 0.606458 Li\n0.122585 0.919220 0.582360 Li\n0.130569 0.682885 0.098772 Li\n0.414895 0.335927 0.888685 Li\n0.413741 0.073166 0.392867 Li\n0.586259 0.926834 0.607133 Li\n0.585105 0.664073 0.111315 Li\n0.869431 0.317115 0.901228 Li\n0.877415 0.080780 0.417640 Li\n0.864664 0.524864 0.393542 Li\n0.873553 0.791489 0.907876 Li\n0.390341 0.791293 0.885251 Fe\n0.381414 0.546175 0.381244 Fe\n0.618586 0.453825 0.618756 Fe\n0.609659 0.208707 0.114749 Fe\n0.240009 0.494939 0.979200 O\n0.245033 0.736800 0.471493 O\n0.261577 0.260063 0.501628 O\n0.509613 0.634208 0.749311 O\n0.264152 0.996452 0.996089 O\n0.735848 0.003548 0.003911 O\n0.490387 0.365792 0.250689 O\n0.738423 0.739937 0.498372 O\n0.754967 0.263200 0.528507 O\n0.759991 0.505061 0.020800 O\n0.506571 0.135472 0.754257 F\n0.493429 0.864528 0.245743 F\n0.016341 0.668341 0.746729 F\n0.983659 0.331659 0.253271 F\n",
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"formula_full": "Li12 Fe4 O10 F4",
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{
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"created_at": "2022-09-04T14:40:54.955050Z",
"structure_string": "Pr2 Bi4 O12\n1.0\n5.794563 0.000000 0.000000\n0.000000 6.126268 0.000000\n0.000000 0.000000 8.374132\nPr Bi O\n2 4 12\ndirect\n0.025417 0.675156 0.000000 Pr\n0.525417 0.324844 0.500000 Pr\n0.007008 0.234549 0.750547 Bi\n0.007008 0.234549 0.249453 Bi\n0.507008 0.765451 0.250547 Bi\n0.507008 0.765451 0.749453 Bi\n0.127092 0.231013 0.500000 O\n0.187851 0.936458 0.812163 O\n0.187851 0.936458 0.187837 O\n0.273950 0.482214 0.202663 O\n0.273950 0.482214 0.797337 O\n0.420500 0.709782 0.500000 O\n0.627092 0.768987 0.000000 O\n0.687851 0.063542 0.687837 O\n0.687851 0.063542 0.312163 O\n0.773950 0.517786 0.702663 O\n0.773950 0.517786 0.297337 O\n0.920500 0.290218 0.000000 O\n",
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"density": 7.31601000092111,
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"formula_full": "Pr2 Bi4 O12",
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{
"id": "mp-1226071",
"created_at": "2022-09-04T14:40:54.982261Z",
"structure_string": "Cr7 Cd3 In2 S16\n1.0\n7.326687 0.000000 0.000000\n0.000000 7.429642 0.000000\n0.000000 0.216853 10.438240\nCr Cd In S\n7 3 2 16\ndirect\n0.500000 0.248104 0.874563 Cr\n0.746969 0.749328 0.752214 Cr\n0.251957 0.250671 0.247147 Cr\n0.253031 0.749328 0.752214 Cr\n0.748043 0.250671 0.247147 Cr\n0.000000 0.498600 0.998408 Cr\n0.500000 0.001170 0.502010 Cr\n0.000000 0.253110 0.627352 Cd\n0.500000 0.753495 0.126038 Cd\n0.000000 0.746898 0.373739 Cd\n0.000000 0.002197 0.998811 In\n0.500000 0.498422 0.501871 In\n0.728525 0.232968 0.479721 S\n0.227213 0.733321 0.981124 S\n0.271475 0.232968 0.479721 S\n0.772787 0.733321 0.981124 S\n0.000000 0.960075 0.752262 S\n0.500000 0.461499 0.252818 S\n0.000000 0.532296 0.765865 S\n0.500000 0.031358 0.266035 S\n0.273633 0.766327 0.521351 S\n0.759006 0.267265 0.011838 S\n0.726367 0.766327 0.521351 S\n0.240994 0.267265 0.011838 S\n0.000000 0.040112 0.245308 S\n0.500000 0.525094 0.755311 S\n0.000000 0.467319 0.232094 S\n0.500000 0.980488 0.740723 S\n",
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{
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"structure_string": "Mg18 Pd6\n1.0\n4.021080 -6.964714 0.000000\n4.021080 6.964714 0.000000\n0.000000 0.000000 8.410765\nMg Pd\n18 6\ndirect\n0.000000 0.000000 0.496620 Mg\n0.000000 0.000000 0.996620 Mg\n0.666667 0.333333 0.115581 Mg\n0.333333 0.666667 0.615581 Mg\n0.666667 0.333333 0.615581 Mg\n0.333333 0.666667 0.115581 Mg\n0.376333 0.000000 0.395096 Mg\n0.376333 0.376333 0.895096 Mg\n0.000000 0.623667 0.895096 Mg\n0.000000 0.376333 0.395096 Mg\n0.623667 0.623667 0.395096 Mg\n0.623667 0.000000 0.895096 Mg\n0.718781 0.000000 0.238860 Mg\n0.718781 0.718781 0.738860 Mg\n0.000000 0.281219 0.738860 Mg\n0.000000 0.718781 0.238860 Mg\n0.281219 0.281219 0.238860 Mg\n0.281219 0.000000 0.738860 Mg\n0.672383 0.000000 0.567484 Pd\n0.672383 0.672383 0.067484 Pd\n0.000000 0.327617 0.067484 Pd\n0.000000 0.672383 0.567484 Pd\n0.327617 0.327617 0.567484 Pd\n0.327617 0.000000 0.067484 Pd\n",
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{
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"structure_string": "La6 Hf2 Sb10\n1.0\n4.823872 -8.355192 0.000000\n4.823872 8.355192 0.000000\n0.000000 0.000000 6.400833\nLa Hf Sb\n6 2 10\ndirect\n0.617971 0.000000 0.250000 La\n0.617971 0.617971 0.750000 La\n0.382029 0.000000 0.750000 La\n0.382029 0.382029 0.250000 La\n0.000000 0.617971 0.250000 La\n0.000000 0.382029 0.750000 La\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Sb\n0.742288 0.000000 0.750000 Sb\n0.742288 0.742288 0.250000 Sb\n0.000000 0.257712 0.250000 Sb\n0.000000 0.742288 0.750000 Sb\n0.257712 0.000000 0.250000 Sb\n0.257712 0.257712 0.750000 Sb\n",
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{
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"structure_string": "Na1 Cd2 Pt1\n1.0\n0.000000 3.389918 3.389918\n3.389918 0.000000 3.389918\n3.389918 3.389918 0.000000\nNa Cd Pt\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Gd12 C4 Cl12\n1.0\n-5.419093 5.419093 5.419093\n5.419093 -5.419093 5.419093\n5.419093 5.419093 -5.419093\nGd C Cl\n12 4 12\ndirect\n0.482295 0.750000 0.017705 Gd\n0.750000 0.232295 0.267705 Gd\n0.232295 0.267705 0.750000 Gd\n0.464591 0.482295 0.232295 Gd\n0.267705 0.017705 0.035409 Gd\n0.232295 0.464591 0.482295 Gd\n0.017705 0.035409 0.267705 Gd\n0.017705 0.482295 0.750000 Gd\n0.482295 0.232295 0.464591 Gd\n0.750000 0.017705 0.482295 Gd\n0.035409 0.267705 0.017705 Gd\n0.267705 0.750000 0.232295 Gd\n0.250000 0.250000 0.250000 C\n0.000000 0.250000 0.500000 C\n0.250000 0.500000 0.000000 C\n0.500000 0.000000 0.250000 C\n0.993128 0.986257 0.743128 Cl\n0.756872 0.743128 0.250000 Cl\n0.986257 0.743128 0.993128 Cl\n0.250000 0.993128 0.506872 Cl\n0.743128 0.993128 0.986257 Cl\n0.506872 0.250000 0.993128 Cl\n0.743128 0.250000 0.756872 Cl\n0.506872 0.756872 0.513743 Cl\n0.756872 0.513743 0.506872 Cl\n0.250000 0.756872 0.743128 Cl\n0.513743 0.506872 0.756872 Cl\n0.993128 0.506872 0.250000 Cl\n",
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{
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"structure_string": "Pu2 Pt2\n1.0\n1.910532 -5.259377 0.000000\n1.910532 5.259377 0.000000\n0.000000 0.000000 4.308981\nPu Pt\n2 2\ndirect\n0.864052 0.135948 0.750000 Pu\n0.135948 0.864052 0.250000 Pu\n0.595998 0.404002 0.750000 Pt\n0.404002 0.595998 0.250000 Pt\n",
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"is_magnetic": true,
"total_magnetization": 10.7316571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.942000Z",
"spacegroup": 63
},
{
"id": "mp-1191051",
"created_at": "2022-09-04T14:40:53.352046Z",
"structure_string": "U4 Fe4 B16\n1.0\n3.375396 0.000000 0.000000\n0.000000 5.873074 0.000000\n0.000000 0.000000 11.381203\nU Fe B\n4 4 16\ndirect\n0.000000 0.627420 0.349569 U\n0.000000 0.372580 0.650431 U\n0.000000 0.127420 0.150431 U\n0.000000 0.872580 0.849569 U\n0.000000 0.634783 0.088891 Fe\n0.000000 0.365217 0.911109 Fe\n0.000000 0.134783 0.411109 Fe\n0.000000 0.865217 0.588891 Fe\n0.500000 0.783738 0.186782 B\n0.500000 0.216262 0.813218 B\n0.500000 0.283738 0.313218 B\n0.500000 0.716262 0.686782 B\n0.500000 0.864972 0.034086 B\n0.500000 0.135028 0.965914 B\n0.500000 0.364972 0.465914 B\n0.500000 0.635028 0.534086 B\n0.500000 0.886362 0.454281 B\n0.500000 0.113638 0.545719 B\n0.500000 0.386362 0.045719 B\n0.500000 0.613638 0.954281 B\n0.500000 0.975761 0.308728 B\n0.500000 0.024239 0.691272 B\n0.500000 0.475761 0.191272 B\n0.500000 0.524239 0.808728 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Fe",
"B"
],
"chemical_system": "B-Fe-U",
"density": 9.924589226866964,
"density_atomic": 0.10637335761252206,
"volume": 225.62040475795573,
"volume_molar": 5.66132431575243,
"formula_full": "U4 Fe4 B16",
"formula_reduced": "UFeB4",
"formula_anonymous": "ABC4",
"energy": -198.92555817,
"energy_per_atom": -8.28856492375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.92555817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3389831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.626000Z",
"spacegroup": 55
}
]
}