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{
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{
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{
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{
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{
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"structure_string": "Sm1 Eu1 Ti4 O12\n1.0\n5.486225 0.000000 0.000000\n0.000000 5.486225 0.000000\n0.000000 0.000000 7.707749\nSm Eu Ti O\n1 1 4 12\ndirect\n-0.000000 -0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Eu\n-0.000000 0.500000 0.750556 Ti\n0.000000 0.500000 0.249444 Ti\n0.500000 0.000000 0.750556 Ti\n0.500000 -0.000000 0.249444 Ti\n0.248821 0.248821 0.748868 O\n0.248821 0.248821 0.251132 O\n0.751179 0.751179 0.748868 O\n0.751179 0.751179 0.251132 O\n0.751179 0.248821 0.748868 O\n0.751179 0.248821 0.251132 O\n0.248821 0.751179 0.748868 O\n0.248821 0.751179 0.251132 O\n-0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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{
"id": "mp-559264",
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"structure_string": "Bi4 Pd2 O8\n1.0\n-4.567897 4.567897 2.848642\n4.567897 -4.567897 2.848642\n4.567897 4.567897 -2.848642\nBi Pd O\n4 2 8\ndirect\n0.650405 0.150405 0.847311 Bi\n0.803094 0.650405 0.500000 Bi\n0.150405 0.303094 0.500000 Bi\n0.303094 0.803094 0.152689 Bi\n0.672903 0.672903 0.000000 Pd\n0.172903 0.172903 0.000000 Pd\n0.552134 0.465770 0.696187 O\n0.965770 0.052134 0.696187 O\n0.052134 0.355947 0.086364 O\n0.769583 0.855947 0.303813 O\n0.355947 0.269583 0.303813 O\n0.855947 0.552134 0.086364 O\n0.465770 0.769583 0.913636 O\n0.269583 0.965770 0.913636 O\n",
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{
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"structure_string": "Cr2 H1 O4\n1.0\n3.022023 0.000000 0.000000\n0.000000 4.811843 0.000000\n0.000000 1.876795 4.882045\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 H\n0.000000 0.198375 0.604541 O\n0.500000 0.770223 0.912254 O\n0.500000 0.229777 0.087746 O\n0.000000 0.801625 0.395459 O\n",
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{
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{
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{
"id": "mp-684508",
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"structure_string": "Li4 Sb8 P12 O48\n1.0\n9.069644 0.000000 0.000000\n0.000000 8.777107 0.000000\n0.000000 8.764607 12.738874\nLi Sb P O\n4 8 12 48\ndirect\n0.238903 0.407504 0.307254 Li\n0.738903 0.592496 0.192746 Li\n0.761097 0.592496 0.692746 Li\n0.261097 0.407504 0.807254 Li\n0.547234 0.348007 0.397334 Sb\n0.452766 0.651993 0.602666 Sb\n0.952766 0.348007 0.897334 Sb\n0.455678 0.858255 0.887559 Sb\n0.044322 0.858255 0.387559 Sb\n0.544322 0.141745 0.112441 Sb\n0.047234 0.651993 0.102666 Sb\n0.955678 0.141745 0.612441 Sb\n0.606021 0.959358 0.657795 P\n0.089619 0.752420 0.641081 P\n0.739378 0.544357 0.007440 P\n0.893979 0.959358 0.157795 P\n0.260622 0.455643 0.992560 P\n0.760622 0.544357 0.507440 P\n0.106021 0.040642 0.842205 P\n0.589619 0.247580 0.858919 P\n0.410381 0.752420 0.141081 P\n0.910381 0.247580 0.358919 P\n0.239378 0.455643 0.492560 P\n0.393979 0.040642 0.342205 P\n0.237098 0.986317 0.325603 O\n0.462468 0.889330 0.448433 O\n0.675052 0.577348 0.581782 O\n0.342044 0.483702 0.560019 O\n0.537532 0.110670 0.551567 O\n0.960547 0.623364 0.698234 O\n0.842044 0.516298 0.939981 O\n0.657956 0.516298 0.439981 O\n0.865063 0.376022 0.579668 O\n0.762902 0.013683 0.674397 O\n0.037532 0.889330 0.948433 O\n0.460547 0.376636 0.801766 O\n0.644970 0.720404 0.932909 O\n0.039453 0.376636 0.301766 O\n0.603971 0.184190 0.977049 O\n0.738628 0.335149 0.809249 O\n0.855030 0.720404 0.432909 O\n0.002014 0.944673 0.240996 O\n0.502014 0.055327 0.259004 O\n0.175052 0.422652 0.918218 O\n0.103971 0.815810 0.522951 O\n0.896029 0.184190 0.477049 O\n0.115371 0.224615 0.831439 O\n0.962468 0.110670 0.051567 O\n0.423407 0.931038 0.140787 O\n0.134937 0.623978 0.420332 O\n0.238628 0.664851 0.690751 O\n0.737098 0.013683 0.174397 O\n0.157956 0.483702 0.060019 O\n0.923407 0.068962 0.359213 O\n0.634937 0.376022 0.079668 O\n0.365063 0.623978 0.920332 O\n0.396029 0.815810 0.022951 O\n0.076593 0.931038 0.640787 O\n0.144970 0.279596 0.567091 O\n0.261372 0.664851 0.190751 O\n0.997986 0.055327 0.759004 O\n0.324948 0.422652 0.418218 O\n0.576593 0.068962 0.859213 O\n0.497986 0.944673 0.740996 O\n0.761372 0.335149 0.309249 O\n0.615371 0.775385 0.668561 O\n0.824948 0.577348 0.081782 O\n0.539453 0.623364 0.198234 O\n0.384629 0.224615 0.331439 O\n0.262902 0.986317 0.825603 O\n0.884629 0.775385 0.168561 O\n0.355030 0.279596 0.067091 O\n",
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{
"id": "mp-1228091",
"created_at": "2022-09-04T14:44:53.212885Z",
"structure_string": "Ba4 Ca1 Ti5 O15\n1.0\n4.009037 0.000000 0.000000\n0.000000 4.009037 0.000000\n0.000000 0.000000 20.038209\nBa Ca Ti O\n4 1 5 15\ndirect\n0.000000 0.000000 0.198295 Ba\n0.000000 0.000000 0.399988 Ba\n0.000000 0.000000 0.600012 Ba\n0.000000 0.000000 0.801705 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.095848 Ti\n0.500000 0.500000 0.299251 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.700749 Ti\n0.500000 0.500000 0.904152 Ti\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.198292 O\n0.500000 0.500000 0.399833 O\n0.500000 0.500000 0.600167 O\n0.500000 0.500000 0.801708 O\n0.500000 0.000000 0.093262 O\n0.500000 0.000000 0.299693 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.700307 O\n0.500000 0.000000 0.906738 O\n0.000000 0.500000 0.093262 O\n0.000000 0.500000 0.299693 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.700307 O\n0.000000 0.500000 0.906738 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ba-Ca-O-Ti",
"density": 5.510243011770096,
"density_atomic": 0.07762488642906919,
"volume": 322.0616628256725,
"volume_molar": 7.758002667743437,
"formula_full": "Ba4 Ca1 Ti5 O15",
"formula_reduced": "Ba4CaTi5O15",
"formula_anonymous": "AB4C5D15",
"energy": -210.30298639,
"energy_per_atom": -8.4121194556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.99798639,
"band_gap": 1.7146999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.262000Z",
"spacegroup": 123
}
]
}