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{
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{
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{
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"structure_string": "K1 Pr1 Eu1 W1 O6\n1.0\n0.000000 -4.295136 -4.295136\n4.295136 -0.000000 -4.295136\n4.295136 -4.295136 0.000000\nK Pr Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 -0.000000 Pr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 W\n0.727275 0.272725 0.272725 O\n0.272725 0.727275 0.727275 O\n0.727275 0.272725 0.727275 O\n0.272725 0.727275 0.272725 O\n0.727275 0.727275 0.272725 O\n0.272725 0.272725 0.727275 O\n",
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{
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{
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"structure_string": "Li2 Mg2\n1.0\n1.544090 5.697075 0.000000\n-1.544090 5.697075 0.000000\n0.000000 2.446321 4.763796\nLi Mg\n2 2\ndirect\n0.625181 0.625181 0.708405 Li\n0.374819 0.374819 0.291595 Li\n0.876323 0.876323 0.793483 Mg\n0.123677 0.123677 0.206517 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.2381287928469227,
"density_atomic": 0.047725698470906665,
"volume": 83.812288309167,
"volume_molar": 12.61823494038765,
"formula_full": "Li2 Mg2",
"formula_reduced": "LiMg",
"formula_anonymous": "AB",
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0007467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.636000Z",
"spacegroup": 12
},
{
"id": "mp-1235085",
"created_at": "2022-09-04T14:39:39.358534Z",
"structure_string": "Li1 Sm4 Tm4 O12\n1.0\n6.162281 0.000000 -0.084934\n0.000000 8.315758 0.000000\n-0.068773 0.000000 5.685983\nLi Sm Tm O\n1 4 4 12\ndirect\n0.722694 0.250000 0.051414 Li\n0.109403 0.250000 0.968730 Sm\n0.424129 0.750000 0.455979 Sm\n0.545281 0.250000 0.526056 Sm\n0.968507 0.750000 0.993787 Sm\n0.977235 0.004759 0.490508 Tm\n0.977235 0.495241 0.490508 Tm\n0.491831 0.970927 0.985847 Tm\n0.491831 0.529073 0.985847 Tm\n0.066294 0.750000 0.615025 O\n0.170014 0.550148 0.175844 O\n0.170014 0.949852 0.175844 O\n0.291446 0.424736 0.689499 O\n0.291446 0.075264 0.689499 O\n0.446394 0.250000 0.131782 O\n0.612285 0.750000 0.817621 O\n0.665129 0.941644 0.321178 O\n0.665129 0.558356 0.321178 O\n0.797149 0.082555 0.816316 O\n0.797149 0.417445 0.816316 O\n0.913154 0.250000 0.335388 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-Sm-Tm",
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"density_atomic": 0.07208465148016094,
"volume": 291.3241524900706,
"volume_molar": 8.354262157537665,
"formula_full": "Li1 Sm4 Tm4 O12",
"formula_reduced": "LiSm4Tm4O12",
"formula_anonymous": "AB4C4D12",
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"formation_energy_per_atom": null,
"energy_uncorrected": -166.22329182,
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"updated_at": "2021-11-28T01:34:36.450000Z",
"spacegroup": 6
},
{
"id": "mp-18259",
"created_at": "2022-09-04T14:39:39.363009Z",
"structure_string": "Ho4 Cu2 B8 O20\n1.0\n7.290219 0.000000 0.000000\n0.000000 4.604843 0.000000\n0.000000 0.075902 9.359651\nHo Cu B O\n4 2 8 20\ndirect\n0.395496 0.004281 0.834730 Ho\n0.895496 0.995719 0.665270 Ho\n0.104504 0.004281 0.334730 Ho\n0.604504 0.995719 0.165270 Ho\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.267607 0.539834 0.080867 B\n0.767607 0.460166 0.419133 B\n0.732393 0.460166 0.919133 B\n0.232393 0.539834 0.580867 B\n0.598570 0.527814 0.661765 B\n0.098570 0.472186 0.838235 B\n0.401430 0.472186 0.338235 B\n0.901430 0.527814 0.161765 B\n0.410746 0.785318 0.334231 O\n0.589254 0.214682 0.665769 O\n0.087177 0.677089 0.138006 O\n0.587177 0.322911 0.361994 O\n0.912823 0.322911 0.861994 O\n0.089254 0.785318 0.834231 O\n0.777772 0.640771 0.046998 O\n0.277772 0.359229 0.453002 O\n0.222228 0.359229 0.953002 O\n0.722228 0.640771 0.546998 O\n0.834400 0.656603 0.299996 O\n0.334400 0.343397 0.200004 O\n0.165600 0.343397 0.700004 O\n0.665600 0.656603 0.799996 O\n0.111712 0.771056 0.542417 O\n0.611712 0.228944 0.957583 O\n0.888288 0.228944 0.457583 O\n0.388288 0.771056 0.042417 O\n0.412823 0.677089 0.638006 O\n0.910746 0.214682 0.165769 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ho",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Ho-O",
"density": 6.3063748104466315,
"density_atomic": 0.10820911853296607,
"volume": 314.2064223510133,
"volume_molar": 5.565280303217095,
"formula_full": "Ho4 Cu2 B8 O20",
"formula_reduced": "Ho2Cu(B2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -281.76370776,
"energy_per_atom": -8.287167875294116,
"energy_above_hull": null,
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"energy_uncorrected": -268.02370776,
"band_gap": 0.6646000000000001,
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"is_magnetic": true,
"total_magnetization": 2.0015134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.300000Z",
"spacegroup": 14
}
]
}