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{
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{
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{
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{
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"structure_string": "Na8 Si48 O96\n1.0\n-9.348757 -9.348757 9.348757\n-9.348757 9.348757 -9.348757\n9.348757 -9.348757 -9.348757\nNa Si O\n8 48 96\ndirect\n0.745099 0.745099 0.745099 Na\n0.254901 0.254901 0.254901 Na\n0.254901 0.000000 0.000000 Na\n-0.000000 0.254901 -0.000000 Na\n0.745099 -0.000000 -0.000000 Na\n-0.000000 0.745099 0.000000 Na\n-0.000000 -0.000000 0.254901 Na\n0.000000 0.000000 0.745099 Na\n0.713578 0.595318 0.477006 Si\n0.286422 0.404682 0.522994 Si\n0.286422 0.763428 0.881740 Si\n0.881688 0.404682 0.118260 Si\n0.595318 0.477006 0.713578 Si\n0.713578 0.118260 0.236572 Si\n0.713578 0.236572 0.118260 Si\n0.118312 0.595318 0.881740 Si\n0.404682 0.522994 0.286422 Si\n0.286422 0.881740 0.763428 Si\n0.118312 0.236572 0.522994 Si\n0.763428 0.881740 0.286422 Si\n0.286422 0.522994 0.404682 Si\n0.881688 0.763428 0.477006 Si\n0.236572 0.118260 0.713578 Si\n0.713578 0.477006 0.595318 Si\n0.404682 0.118260 0.881688 Si\n0.881688 0.477006 0.763428 Si\n0.595318 0.881740 0.118312 Si\n0.118312 0.522994 0.236572 Si\n0.236572 0.522994 0.118312 Si\n0.118312 0.881740 0.595318 Si\n0.763428 0.477006 0.881688 Si\n0.881688 0.118260 0.404682 Si\n0.477006 0.713578 0.595318 Si\n0.595318 0.118312 0.881740 Si\n0.522994 0.286422 0.404682 Si\n0.404682 0.881688 0.118260 Si\n0.118260 0.881688 0.404682 Si\n0.404682 0.286422 0.522994 Si\n0.881740 0.118312 0.595318 Si\n0.595318 0.713578 0.477006 Si\n0.522994 0.118312 0.236572 Si\n0.236572 0.713578 0.118260 Si\n0.477006 0.881688 0.763428 Si\n0.763428 0.286422 0.881740 Si\n0.881740 0.286422 0.763428 Si\n0.763428 0.881688 0.477006 Si\n0.118260 0.713578 0.236572 Si\n0.236572 0.118312 0.522994 Si\n0.118260 0.236572 0.713578 Si\n0.881740 0.763428 0.286422 Si\n0.522994 0.404682 0.286422 Si\n0.477006 0.595318 0.713578 Si\n0.881740 0.595318 0.118312 Si\n0.118260 0.404682 0.881688 Si\n0.477006 0.763428 0.881688 Si\n0.522994 0.236572 0.118312 Si\n0.508701 0.656048 0.656048 O\n0.491299 0.343952 0.343952 O\n0.491299 0.147346 0.147346 O\n-0.000000 0.343952 0.852654 O\n0.656048 0.656048 0.508701 O\n0.508701 0.852654 0.852654 O\n0.000000 0.656048 0.147346 O\n0.343952 0.343952 0.491299 O\n0.000000 0.852654 0.343952 O\n0.147346 0.147346 0.491299 O\n-0.000000 0.147346 0.656048 O\n0.852654 0.852654 0.508701 O\n0.343952 0.852654 0.000000 O\n0.656048 0.147346 -0.000000 O\n0.852654 0.343952 -0.000000 O\n0.147346 0.656048 0.000000 O\n0.656048 0.508701 0.656048 O\n0.656048 -0.000000 0.147346 O\n0.343952 0.491299 0.343952 O\n0.343952 0.000000 0.852654 O\n0.852654 0.000000 0.343952 O\n0.147346 -0.000000 0.656048 O\n0.852654 0.508701 0.852654 O\n0.147346 0.491299 0.147346 O\n0.638503 0.361497 0.500000 O\n0.361497 0.638503 0.500000 O\n0.361497 0.861497 0.722994 O\n0.138503 0.638503 0.277006 O\n0.361497 0.500000 0.638503 O\n0.638503 0.277006 0.138503 O\n0.638503 0.138503 0.277006 O\n0.861497 0.361497 0.722994 O\n0.638503 0.500000 0.361497 O\n0.361497 0.722994 0.861497 O\n0.861497 0.138503 0.500000 O\n0.861497 0.722994 0.361497 O\n0.138503 0.861497 0.500000 O\n0.138503 0.277006 0.638503 O\n0.138503 0.500000 0.861497 O\n0.861497 0.500000 0.138503 O\n0.500000 0.638503 0.361497 O\n0.500000 0.361497 0.638503 O\n0.277006 0.138503 0.638503 O\n0.722994 0.861497 0.361497 O\n0.500000 0.861497 0.138503 O\n0.500000 0.138503 0.861497 O\n0.722994 0.361497 0.861497 O\n0.277006 0.638503 0.138503 O\n0.745719 0.556384 0.556384 O\n0.254281 0.443616 0.443616 O\n0.254281 0.810665 0.810665 O\n-0.000000 0.443616 0.189335 O\n0.556384 0.556384 0.745719 O\n0.745719 0.189335 0.189335 O\n0.000000 0.556384 0.810665 O\n0.443616 0.443616 0.254281 O\n-0.000000 0.189335 0.443616 O\n0.810665 0.810665 0.254281 O\n0.000000 0.810665 0.556384 O\n0.189335 0.189335 0.745719 O\n0.443616 0.189335 0.000000 O\n0.556384 0.810665 -0.000000 O\n0.189335 0.443616 0.000000 O\n0.810665 0.556384 -0.000000 O\n0.556384 0.745719 0.556384 O\n0.556384 -0.000000 0.810665 O\n0.443616 0.254281 0.443616 O\n0.443616 0.000000 0.189335 O\n0.189335 0.000000 0.443616 O\n0.810665 -0.000000 0.556384 O\n0.189335 0.745719 0.189335 O\n0.810665 0.254281 0.810665 O\n0.814765 0.668480 0.483245 O\n0.185235 0.331520 0.516755 O\n0.185235 0.668480 0.853715 O\n0.814765 0.331520 0.146285 O\n0.668480 0.483245 0.814765 O\n0.814765 0.146285 0.331520 O\n0.331520 0.516755 0.185235 O\n0.185235 0.853715 0.668480 O\n0.668480 0.853715 0.185235 O\n0.185235 0.516755 0.331520 O\n0.331520 0.146285 0.814765 O\n0.814765 0.483245 0.668480 O\n0.483245 0.814765 0.668480 O\n0.668480 0.185235 0.853715 O\n0.516755 0.185235 0.331520 O\n0.331520 0.814765 0.146285 O\n0.146285 0.814765 0.331520 O\n0.331520 0.185235 0.516755 O\n0.853715 0.185235 0.668480 O\n0.668480 0.814765 0.483245 O\n0.146285 0.331520 0.814765 O\n0.853715 0.668480 0.185235 O\n0.516755 0.331520 0.185235 O\n0.483245 0.668480 0.814765 O\n",
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{
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{
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"structure_string": "Cr12 Si12 O48\n1.0\n-5.613921 5.613921 5.613921\n5.613921 -5.613921 5.613921\n5.613921 5.613921 -5.613921\nCr Si O\n12 12 48\ndirect\n0.875000 0.750000 0.625000 Cr\n0.875000 0.625000 0.250000 Cr\n0.625000 0.875000 0.750000 Cr\n0.250000 0.875000 0.625000 Cr\n0.750000 0.625000 0.875000 Cr\n0.625000 0.250000 0.875000 Cr\n0.125000 0.250000 0.375000 Cr\n0.125000 0.375000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.750000 0.125000 0.375000 Cr\n0.250000 0.375000 0.125000 Cr\n0.375000 0.750000 0.125000 Cr\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.592280 0.903525 0.368111 O\n0.368111 0.592280 0.903525 O\n0.275831 0.311245 0.907720 O\n0.464586 0.596475 0.188755 O\n0.311245 0.903525 0.035414 O\n0.131889 0.035414 0.224169 O\n0.368111 0.275831 0.464586 O\n0.903525 0.368111 0.592280 O\n0.188755 0.224169 0.592280 O\n0.464586 0.368111 0.275831 O\n0.903525 0.035414 0.311245 O\n0.596475 0.907720 0.131889 O\n0.907720 0.131889 0.596475 O\n0.275831 0.464586 0.368111 O\n0.592280 0.188755 0.224169 O\n0.224169 0.592280 0.188755 O\n0.035414 0.311245 0.903525 O\n0.907720 0.275831 0.311245 O\n0.035414 0.224169 0.131889 O\n0.811245 0.775831 0.407720 O\n0.311245 0.907720 0.275831 O\n0.596475 0.188755 0.464586 O\n0.224169 0.131889 0.035414 O\n0.131889 0.596475 0.907720 O\n0.407720 0.096475 0.631889 O\n0.631889 0.407720 0.096475 O\n0.724169 0.688755 0.092280 O\n0.535414 0.403525 0.811245 O\n0.688755 0.096475 0.964586 O\n0.868111 0.964586 0.775831 O\n0.631889 0.724169 0.535414 O\n0.096475 0.631889 0.407720 O\n0.868111 0.403525 0.092280 O\n0.775831 0.868111 0.964586 O\n0.403525 0.811245 0.535414 O\n0.688755 0.092280 0.724169 O\n0.811245 0.535414 0.403525 O\n0.964586 0.775831 0.868111 O\n0.092280 0.724169 0.688755 O\n0.964586 0.688755 0.096475 O\n0.775831 0.407720 0.811245 O\n0.407720 0.811245 0.775831 O\n0.724169 0.535414 0.631889 O\n0.092280 0.868111 0.403525 O\n0.403525 0.092280 0.868111 O\n0.096475 0.964586 0.688755 O\n0.535414 0.631889 0.724169 O\n0.188755 0.464586 0.596475 O\n",
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"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.06019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.186000Z",
"spacegroup": 230
},
{
"id": "mp-1327088",
"created_at": "2022-09-04T14:39:13.833498Z",
"structure_string": "Mg12 Si12 Mo8 O48\n1.0\n-6.032356 6.032356 6.032356\n6.032356 -6.032356 6.032356\n6.032356 6.032356 -6.032356\nMg Si Mo O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.593551 0.894891 0.372640 O\n0.372640 0.593551 0.894891 O\n0.279089 0.301340 0.906449 O\n0.477749 0.605109 0.198660 O\n0.301340 0.894891 0.022251 O\n0.127360 0.022251 0.220911 O\n0.372640 0.279089 0.477749 O\n0.894891 0.372640 0.593551 O\n0.198660 0.220911 0.593551 O\n0.477749 0.372640 0.279089 O\n0.894891 0.022251 0.301340 O\n0.605109 0.906449 0.127360 O\n0.906449 0.127360 0.605109 O\n0.279089 0.477749 0.372640 O\n0.593551 0.198660 0.220911 O\n0.220911 0.593551 0.198660 O\n0.022251 0.301340 0.894891 O\n0.906449 0.279089 0.301340 O\n0.022251 0.220911 0.127360 O\n0.801340 0.779089 0.406449 O\n0.198660 0.477749 0.605109 O\n0.605109 0.198660 0.477749 O\n0.220911 0.127360 0.022251 O\n0.127360 0.605109 0.906449 O\n0.406449 0.105109 0.627360 O\n0.627360 0.406449 0.105109 O\n0.720911 0.698660 0.093551 O\n0.522251 0.394891 0.801340 O\n0.698660 0.105109 0.977749 O\n0.872640 0.977749 0.779089 O\n0.627360 0.720911 0.522251 O\n0.105109 0.627360 0.406449 O\n0.872640 0.394891 0.093551 O\n0.779089 0.872640 0.977749 O\n0.394891 0.801340 0.522251 O\n0.698660 0.093551 0.720911 O\n0.801340 0.522251 0.394891 O\n0.977749 0.779089 0.872640 O\n0.093551 0.720911 0.698660 O\n0.977749 0.698660 0.105109 O\n0.779089 0.406449 0.801340 O\n0.406449 0.801340 0.779089 O\n0.720911 0.522251 0.627360 O\n0.093551 0.872640 0.394891 O\n0.394891 0.093551 0.872640 O\n0.105109 0.977749 0.698660 O\n0.522251 0.627360 0.720911 O\n0.301340 0.906449 0.279089 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O-Si",
"density": 4.092804806839361,
"density_atomic": 0.09111064161847329,
"volume": 878.0533050683672,
"volume_molar": 6.6097007473811615,
"formula_full": "Mg12 Si12 Mo8 O48",
"formula_reduced": "Mg3Si3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -632.22226403,
"energy_per_atom": -7.902778300375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.63026403,
"band_gap": 2.6674999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.656000Z",
"spacegroup": 230
}
]
}