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{
"id": "mp-8861",
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{
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{
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{
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"structure_string": "Si24 O48\n1.0\n10.535846 0.000000 0.000000\n0.000000 10.535846 0.000000\n0.000000 0.000000 10.535846\nSi O\n24 48\ndirect\n0.220272 0.049120 0.853362 Si\n0.549120 0.853362 0.279728 Si\n0.549120 0.646638 0.779728 Si\n0.220272 0.450880 0.353362 Si\n0.950880 0.353362 0.279728 Si\n0.853362 0.220272 0.049120 Si\n0.450880 0.146638 0.720272 Si\n0.450880 0.353362 0.220272 Si\n0.353362 0.220272 0.450880 Si\n0.353362 0.279728 0.950880 Si\n0.950880 0.146638 0.779728 Si\n0.279728 0.549120 0.853362 Si\n0.720272 0.049120 0.646638 Si\n0.779728 0.950880 0.146638 Si\n0.720272 0.450880 0.146638 Si\n0.779728 0.549120 0.646638 Si\n0.646638 0.779728 0.549120 Si\n0.853362 0.279728 0.549120 Si\n0.049120 0.853362 0.220272 Si\n0.146638 0.779728 0.950880 Si\n0.146638 0.720272 0.450880 Si\n0.646638 0.720272 0.049120 Si\n0.279728 0.950880 0.353362 Si\n0.049120 0.646638 0.720272 Si\n0.084850 0.071002 0.782458 O\n0.665306 0.953021 0.251821 O\n0.546979 0.748179 0.165306 O\n0.584850 0.428998 0.217542 O\n0.071002 0.717542 0.584850 O\n0.953021 0.251821 0.665306 O\n0.546979 0.751821 0.665306 O\n0.751821 0.834694 0.046979 O\n0.748179 0.334694 0.046979 O\n0.453021 0.248179 0.334694 O\n0.834694 0.046979 0.751821 O\n0.084850 0.428998 0.282458 O\n0.915150 0.571002 0.717542 O\n0.248179 0.334694 0.453021 O\n0.571002 0.782458 0.415150 O\n0.717542 0.915150 0.571002 O\n0.217542 0.584850 0.428998 O\n0.046979 0.751821 0.834694 O\n0.834694 0.453021 0.251821 O\n0.251821 0.834694 0.453021 O\n0.165306 0.953021 0.248179 O\n0.165306 0.546979 0.748179 O\n0.251821 0.665306 0.953021 O\n0.415150 0.571002 0.782458 O\n0.334694 0.046979 0.748179 O\n0.928998 0.217542 0.915150 O\n0.584850 0.071002 0.717542 O\n0.248179 0.165306 0.953021 O\n0.415150 0.928998 0.282458 O\n0.782458 0.415150 0.571002 O\n0.928998 0.282458 0.415150 O\n0.282458 0.084850 0.428998 O\n0.751821 0.665306 0.546979 O\n0.571002 0.717542 0.915150 O\n0.717542 0.584850 0.071002 O\n0.915150 0.928998 0.217542 O\n0.217542 0.915150 0.928998 O\n0.428998 0.217542 0.584850 O\n0.046979 0.748179 0.334694 O\n0.748179 0.165306 0.546979 O\n0.071002 0.782458 0.084850 O\n0.782458 0.084850 0.071002 O\n0.953021 0.248179 0.165306 O\n0.453021 0.251821 0.834694 O\n0.282458 0.415150 0.928998 O\n0.428998 0.282458 0.084850 O\n0.334694 0.453021 0.248179 O\n0.665306 0.546979 0.751821 O\n",
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{
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"structure_string": "K10 Sc6 F28\n1.0\n7.990088 0.000000 0.000000\n0.000000 7.990088 0.000000\n0.000000 0.000000 12.022888\nK Sc F\n10 6 28\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.223447 0.723447 0.250000 K\n0.776553 0.276553 0.750000 K\n0.776553 0.276553 0.250000 K\n0.276553 0.223447 0.250000 K\n0.223447 0.723447 0.750000 K\n0.723447 0.776553 0.750000 K\n0.723447 0.776553 0.250000 K\n0.276553 0.223447 0.750000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.248010 0.061619 0.000000 F\n0.751990 0.938381 0.000000 F\n0.938381 0.248010 0.000000 F\n0.251990 0.561619 0.500000 F\n0.061619 0.751990 0.000000 F\n0.748010 0.438381 0.500000 F\n0.561619 0.748010 0.500000 F\n0.438381 0.251990 0.500000 F\n0.000000 0.000000 0.167618 F\n0.000000 0.000000 0.832382 F\n0.500000 0.500000 0.332382 F\n0.500000 0.500000 0.667618 F\n0.035234 0.322157 0.382998 F\n0.964766 0.677843 0.617002 F\n0.964766 0.677843 0.382998 F\n0.677843 0.035234 0.382998 F\n0.464766 0.822157 0.117002 F\n0.035234 0.322157 0.617002 F\n0.322157 0.964766 0.617002 F\n0.535234 0.177843 0.882998 F\n0.322157 0.964766 0.382998 F\n0.535234 0.177843 0.117002 F\n0.677843 0.035234 0.617002 F\n0.464766 0.822157 0.882998 F\n0.822157 0.535234 0.117002 F\n0.177843 0.464766 0.882998 F\n0.177843 0.464766 0.117002 F\n0.822157 0.535234 0.882998 F\n",
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"nelements": 3,
"elements": [
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],
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"density_atomic": 0.05732456265297626,
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"volume_molar": 10.505340959085947,
"formula_full": "K10 Sc6 F28",
"formula_reduced": "K5Sc3F14",
"formula_anonymous": "A3B5C14",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.42036423,
"band_gap": 6.2149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.249000Z",
"spacegroup": 128
},
{
"id": "mp-1110646",
"created_at": "2022-09-04T14:45:26.093578Z",
"structure_string": "Rb2 Na1 Nd1 F6\n1.0\n0.000000 4.599836 4.599836\n4.599836 0.000000 4.599836\n4.599836 4.599836 0.000000\nRb Na Nd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.752214 0.247786 0.247786 F\n0.247786 0.247786 0.752214 F\n0.247786 0.752214 0.752214 F\n0.247786 0.752214 0.247786 F\n0.752214 0.247786 0.752214 F\n0.752214 0.752214 0.247786 F\n",
"nsites": 10,
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"elements": [
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"Nd",
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],
"chemical_system": "F-Na-Nd-Rb",
"density": 3.857288071562933,
"density_atomic": 0.051373950241876465,
"volume": 194.65117930232074,
"volume_molar": 11.722168008585744,
"formula_full": "Rb2 Na1 Nd1 F6",
"formula_reduced": "Rb2NaNdF6",
"formula_anonymous": "ABC2D6",
"energy": -54.67320794,
"energy_per_atom": -5.467320794,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -51.901207940000006,
"band_gap": 6.2143,
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"total_magnetization": 0.0005453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.689000Z",
"spacegroup": 225
}
]
}