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{
"id": "mp-641710",
"created_at": "2022-09-04T14:42:59.499967Z",
"structure_string": "Cu40 Si8 Sb16 O96\n1.0\n9.550813 -0.000268 -0.000002\n-0.000265 9.715834 -0.000001\n-0.000003 -0.000003 19.241023\nCu Si Sb O\n40 8 16 96\ndirect\n0.743843 0.502364 0.377199 Cu\n0.979032 0.727733 0.375866 Cu\n0.500011 0.459874 0.749999 Cu\n0.499989 0.040126 0.249999 Cu\n0.020975 0.727768 0.124144 Cu\n0.979025 0.272232 0.875856 Cu\n0.245859 0.754828 0.250118 Cu\n0.743855 0.497623 0.877204 Cu\n0.256144 0.002377 0.377204 Cu\n0.220603 0.749981 0.499987 Cu\n0.743856 0.997623 0.622796 Cu\n0.245936 0.745207 0.749885 Cu\n0.256145 0.502377 0.122796 Cu\n0.020968 0.772267 0.875866 Cu\n0.723524 0.750003 0.499994 Cu\n0.754141 0.245172 0.749882 Cu\n0.276476 0.249997 0.500006 Cu\n0.245936 0.245207 0.750115 Cu\n0.256158 0.997635 0.877199 Cu\n0.754141 0.745173 0.750118 Cu\n0.979025 0.772231 0.624144 Cu\n0.743842 0.002365 0.122801 Cu\n0.754064 0.754793 0.249885 Cu\n0.723524 0.250003 0.000006 Cu\n0.779397 0.250019 0.500013 Cu\n0.245859 0.254827 0.249882 Cu\n0.276476 0.749997 -0.000006 Cu\n0.779397 0.750019 0.999987 Cu\n0.754064 0.254793 0.250115 Cu\n0.500000 0.500000 -0.000000 Cu\n0.220603 0.249981 0.000013 Cu\n0.499989 0.540126 0.250001 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.256157 0.497636 0.622801 Cu\n0.020975 0.227769 0.375856 Cu\n0.020968 0.272267 0.624134 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500011 0.959874 0.750001 Cu\n0.979032 0.227733 0.124134 Cu\n0.253179 0.992708 0.626974 Si\n0.746821 0.007292 0.373026 Si\n0.253179 0.492708 0.873026 Si\n0.253161 0.507239 0.373007 Si\n0.746839 0.992761 0.873007 Si\n0.746839 0.492761 0.626993 Si\n0.746821 0.507292 0.126974 Si\n0.253161 0.007239 0.126993 Si\n0.000020 0.036432 0.749985 Sb\n0.515284 0.227556 0.624660 Sb\n0.515236 0.772427 0.124677 Sb\n0.484716 0.272444 0.124660 Sb\n0.484764 0.227573 0.875323 Sb\n0.000000 0.500000 -0.000000 Sb\n0.484764 0.727573 0.624677 Sb\n0.515236 0.272427 0.375323 Sb\n0.000000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.484716 0.772444 0.375340 Sb\n0.999980 0.963568 0.250015 Sb\n0.515284 0.727556 0.875340 Sb\n0.000000 -0.000000 0.500000 Sb\n0.999980 0.463568 0.249985 Sb\n0.000020 0.536432 0.750015 Sb\n0.855441 0.438225 0.568672 O\n0.144554 0.938229 0.568659 O\n0.602032 0.314789 0.802534 O\n0.069190 0.156556 0.944452 O\n0.641980 0.866889 0.053930 O\n0.641943 0.133147 0.553976 O\n0.141105 0.375598 0.553930 O\n0.641943 0.633147 0.946024 O\n0.855441 0.938225 0.931328 O\n0.906031 0.314866 0.306433 O\n0.601997 0.185279 0.197417 O\n0.889589 0.899626 0.691567 O\n0.110449 0.399716 0.691575 O\n0.169923 0.072265 0.688893 O\n0.930810 0.343444 0.444452 O\n0.830114 0.072332 0.811096 O\n0.607384 0.410150 0.310074 O\n0.830076 0.427735 0.188893 O\n0.641980 0.366889 0.446070 O\n0.426367 0.647468 0.054826 O\n0.392561 0.910146 0.310056 O\n0.069116 0.843429 0.444487 O\n0.930884 0.656571 0.944487 O\n0.666114 0.359269 0.658765 O\n0.362899 0.098531 0.591521 O\n0.362783 0.901339 0.091534 O\n0.169886 0.427668 0.311096 O\n0.358019 0.633111 0.553930 O\n0.889589 0.399626 0.808433 O\n0.573633 0.852533 0.554826 O\n0.601997 0.685279 0.302583 O\n0.392561 0.410146 0.189944 O\n0.637101 0.401469 0.091521 O\n0.573595 0.647437 0.445220 O\n0.602032 0.814789 0.697465 O\n0.169886 0.927668 0.188904 O\n0.362783 0.401339 0.408466 O\n0.889551 0.600284 0.308425 O\n0.930884 0.156571 0.555513 O\n0.358057 0.866853 0.446024 O\n0.830114 0.572332 0.688904 O\n0.855446 0.061771 0.431341 O\n0.141014 0.124418 0.446027 O\n0.573633 0.352532 0.945174 O\n0.144554 0.438229 0.931341 O\n0.110411 0.600374 0.191567 O\n0.093969 0.185134 0.806433 O\n0.607384 0.910150 0.189926 O\n0.169924 0.572265 0.811107 O\n0.110449 0.899716 0.808425 O\n0.141105 0.875598 0.946070 O\n0.392616 0.089850 0.810074 O\n0.398003 0.314721 0.697417 O\n0.855446 0.561771 0.068659 O\n0.069116 0.343429 0.055513 O\n0.397968 0.185211 0.302535 O\n0.930810 0.843444 0.055548 O\n0.093969 0.685134 0.693567 O\n0.830077 0.927735 0.311107 O\n0.637217 0.098661 0.908466 O\n0.398003 0.814721 0.802583 O\n0.141014 0.624418 0.053973 O\n0.362899 0.598531 0.908479 O\n0.666155 0.640812 0.158752 O\n0.666114 0.859269 0.841235 O\n0.905967 0.185107 0.693550 O\n0.392616 0.589850 0.689926 O\n0.094033 0.314893 0.193550 O\n0.858895 0.624402 0.446070 O\n0.637101 0.901469 0.408479 O\n0.069190 0.656556 0.555548 O\n0.333885 0.640731 0.341235 O\n0.905967 0.685107 0.806450 O\n0.858986 0.375582 0.946027 O\n0.858986 0.875582 0.553973 O\n0.858895 0.124402 0.053930 O\n0.094033 0.814893 0.306450 O\n0.426367 0.147467 0.445174 O\n0.637217 0.598661 0.591534 O\n0.144559 0.561775 0.431328 O\n0.397968 0.685211 0.197466 O\n0.666155 0.140812 0.341248 O\n0.889551 0.100284 0.191575 O\n0.607439 0.589854 0.810056 O\n0.333885 0.140731 0.158765 O\n0.607439 0.089854 0.689944 O\n0.333844 0.859188 0.658752 O\n0.144559 0.061775 0.068672 O\n0.358057 0.366853 0.053976 O\n0.906031 0.814866 0.193567 O\n0.358020 0.133111 0.946070 O\n0.426405 0.352563 0.554780 O\n0.573595 0.147437 0.054780 O\n0.333844 0.359188 0.841248 O\n0.110411 0.100374 0.308433 O\n0.426405 0.852563 0.945220 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cu",
"Si",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Si",
"density": 5.813317633829719,
"density_atomic": 0.08961307835799864,
"volume": 1785.453674081031,
"volume_molar": 6.7201583411094585,
"formula_full": "Cu40 Si8 Sb16 O96",
"formula_reduced": "Cu5Si(SbO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -996.07889044,
"energy_per_atom": -6.22549306525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -930.12689044,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.741000Z",
"spacegroup": 54
},
{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 0.381531 B\n0.118469 0.646681 0.132054 B\n0.367946 0.881531 0.146681 B\n0.853319 0.867946 0.618469 B\n0.618469 0.853319 0.867946 B\n0.867946 0.618469 0.853319 B\n0.946063 0.414498 0.816698 P\n0.183302 0.446063 0.085502 P\n0.914498 0.683302 0.053937 P\n0.446063 0.085502 0.183302 P\n0.683302 0.053937 0.914498 P\n0.414498 0.816698 0.946063 P\n0.053937 0.914498 0.683302 P\n0.816698 0.946063 0.414498 P\n0.085502 0.183302 0.446063 P\n0.553937 0.585502 0.316698 P\n0.316698 0.553937 0.585502 P\n0.585502 0.316698 0.553937 P\n0.621585 0.346208 0.137578 P\n0.862422 0.121585 0.153792 P\n0.846208 0.362422 0.378415 P\n0.121585 0.153792 0.862422 P\n0.362422 0.378415 0.846208 P\n0.346208 0.137578 0.621585 P\n0.378415 0.846208 0.362422 P\n0.137578 0.621585 0.346208 P\n0.153792 0.862422 0.121585 P\n0.878415 0.653792 0.637578 P\n0.637578 0.878415 0.653792 P\n0.653792 0.637578 0.878415 P\n0.596179 0.596179 0.596179 Pb\n0.403821 0.096179 0.903821 Pb\n0.096179 0.903821 0.403821 Pb\n0.903821 0.403821 0.096179 Pb\n0.440016 0.559984 0.059984 Pb\n0.940016 0.940016 0.940016 Pb\n0.059984 0.440016 0.559984 Pb\n0.559984 0.059984 0.440016 Pb\n0.596947 0.597243 0.207744 O\n0.792256 0.096947 0.902757 O\n0.097243 0.292256 0.403053 O\n0.096947 0.902757 0.792256 O\n0.292256 0.403053 0.097243 O\n0.597243 0.207744 0.596947 O\n0.403053 0.097243 0.292256 O\n0.207744 0.596947 0.597243 O\n0.902757 0.792256 0.096947 O\n0.903053 0.402757 0.707744 O\n0.707744 0.903053 0.402757 O\n0.402757 0.707744 0.903053 O\n0.067044 0.400460 0.806732 O\n0.193268 0.567044 0.099540 O\n0.900460 0.693268 0.932956 O\n0.567044 0.099540 0.193268 O\n0.693268 0.932956 0.900460 O\n0.400460 0.806732 0.067044 O\n0.932956 0.900460 0.693268 O\n0.806732 0.067044 0.400460 O\n0.099540 0.193268 0.567044 O\n0.432956 0.599540 0.306732 O\n0.306732 0.432956 0.599540 O\n0.599540 0.306732 0.432956 O\n0.713830 0.413594 0.106290 O\n0.893710 0.213830 0.086406 O\n0.913594 0.393710 0.286170 O\n0.213830 0.086406 0.893710 O\n0.393710 0.286170 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O\n0.607937 0.600780 0.981376 O\n",
"nsites": 160,
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"elements": [
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"Li",
"B",
"P",
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"O"
],
"chemical_system": "B-Cs-Li-O-P-Pb",
"density": 3.981572945844778,
"density_atomic": 0.07359068005272135,
"volume": 2174.1883603382093,
"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
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"energy_uncorrected": -1109.13417637,
"band_gap": 5.0959,
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"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
},
{
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{
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O\n0.643544 0.611562 0.206290 O\n0.856456 0.111562 0.793710 O\n",
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"elements": [
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"density": 3.3171398808657697,
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"volume": 2650.251577593156,
"volume_molar": 9.975117531048781,
"formula_full": "Cs16 Cu8 Si40 O96",
"formula_reduced": "Cs2CuSi5O12",
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"updated_at": "2021-11-28T01:36:13.334000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:41:59.674299Z",
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"elements": [
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"density": 3.6784840190508916,
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"formula_full": "Cs8 Sb24 F128",
"formula_reduced": "CsSb3F16",
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"updated_at": "2021-11-28T01:35:40.985000Z",
"spacegroup": 29
},
{
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}