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{
"id": "mp-23984",
"created_at": "2022-09-04T14:47:29.470762Z",
"structure_string": "Ga8 H144 C24 N72 F48\n1.0\n14.229827 0.000000 0.000000\n0.000000 14.229827 0.000000\n0.000000 0.000000 14.229827\nH C N F Ga\n144 24 72 48 8\ndirect\n0.897332 0.814276 0.530302 H\n0.530302 0.897332 0.814276 H\n0.814276 0.530302 0.897332 H\n0.685724 0.469698 0.397332 H\n0.030302 0.602668 0.185724 H\n0.185724 0.030302 0.602668 H\n0.969698 0.102668 0.314276 H\n0.469698 0.397332 0.685724 H\n0.314276 0.969698 0.102668 H\n0.397332 0.685724 0.469698 H\n0.102668 0.314276 0.969698 H\n0.602668 0.185724 0.030302 H\n0.102668 0.185724 0.469698 H\n0.469698 0.102668 0.185724 H\n0.185724 0.469698 0.102668 H\n0.314276 0.530302 0.602668 H\n0.969698 0.397332 0.814276 H\n0.814276 0.969698 0.397332 H\n0.030302 0.897332 0.685724 H\n0.530302 0.602668 0.314276 H\n0.685724 0.030302 0.897332 H\n0.602668 0.314276 0.530302 H\n0.897332 0.685724 0.030302 H\n0.397332 0.814276 0.969698 H\n0.898683 0.693031 0.512280 H\n0.512280 0.898683 0.693031 H\n0.693031 0.512280 0.898683 H\n0.806969 0.487720 0.398683 H\n0.012280 0.601317 0.306969 H\n0.306969 0.012280 0.601317 H\n0.987720 0.101317 0.193031 H\n0.487720 0.398683 0.806969 H\n0.193031 0.987720 0.101317 H\n0.398683 0.806969 0.487720 H\n0.101317 0.193031 0.987720 H\n0.601317 0.306969 0.012280 H\n0.101317 0.306969 0.487720 H\n0.487720 0.101317 0.306969 H\n0.306969 0.487720 0.101317 H\n0.193031 0.512280 0.601317 H\n0.987720 0.398683 0.693031 H\n0.693031 0.987720 0.398683 H\n0.012280 0.898683 0.806969 H\n0.512280 0.601317 0.193031 H\n0.806969 0.012280 0.898683 H\n0.601317 0.193031 0.512280 H\n0.898683 0.806969 0.012280 H\n0.398683 0.693031 0.987720 H\n0.648840 0.836902 0.536357 H\n0.536357 0.648840 0.836902 H\n0.836902 0.536357 0.648840 H\n0.663098 0.463643 0.148840 H\n0.036357 0.851160 0.163098 H\n0.163098 0.036357 0.851160 H\n0.963643 0.351160 0.336902 H\n0.463643 0.148840 0.663098 H\n0.336902 0.963643 0.351160 H\n0.148840 0.663098 0.463643 H\n0.351160 0.336902 0.963643 H\n0.851160 0.163098 0.036357 H\n0.351160 0.163098 0.463643 H\n0.463643 0.351160 0.163098 H\n0.163098 0.463643 0.351160 H\n0.336902 0.536357 0.851160 H\n0.963643 0.148840 0.836902 H\n0.836902 0.963643 0.148840 H\n0.036357 0.648840 0.663098 H\n0.536357 0.851160 0.336902 H\n0.663098 0.036357 0.648840 H\n0.851160 0.336902 0.536357 H\n0.648840 0.663098 0.036357 H\n0.148840 0.836902 0.963643 H\n0.758487 0.892165 0.541874 H\n0.541874 0.758487 0.892165 H\n0.892165 0.541874 0.758487 H\n0.607835 0.458126 0.258487 H\n0.041874 0.741513 0.107835 H\n0.107835 0.041874 0.741513 H\n0.958126 0.241513 0.392165 H\n0.458126 0.258487 0.607835 H\n0.392165 0.958126 0.241513 H\n0.258487 0.607835 0.458126 H\n0.241513 0.392165 0.958126 H\n0.741513 0.107835 0.041874 H\n0.241513 0.107835 0.458126 H\n0.458126 0.241513 0.107835 H\n0.107835 0.458126 0.241513 H\n0.392165 0.541874 0.741513 H\n0.958126 0.258487 0.892165 H\n0.892165 0.958126 0.258487 H\n0.041874 0.758487 0.607835 H\n0.541874 0.741513 0.392165 H\n0.607835 0.041874 0.758487 H\n0.741513 0.392165 0.541874 H\n0.758487 0.607835 0.041874 H\n0.258487 0.892165 0.958126 H\n0.650882 0.663561 0.509386 H\n0.509386 0.650882 0.663561 H\n0.663561 0.509386 0.650882 H\n0.836439 0.490614 0.150882 H\n0.009386 0.849118 0.336439 H\n0.336439 0.009386 0.849118 H\n0.990614 0.349118 0.163561 H\n0.490614 0.150882 0.836439 H\n0.163561 0.990614 0.349118 H\n0.150882 0.836439 0.490614 H\n0.349118 0.163561 0.990614 H\n0.849118 0.336439 0.009386 H\n0.349118 0.336439 0.490614 H\n0.490614 0.349118 0.336439 H\n0.336439 0.490614 0.349118 H\n0.163561 0.509386 0.849118 H\n0.990614 0.150882 0.663561 H\n0.663561 0.990614 0.150882 H\n0.009386 0.650882 0.836439 H\n0.509386 0.849118 0.163561 H\n0.836439 0.009386 0.650882 H\n0.849118 0.163561 0.509386 H\n0.650882 0.836439 0.009386 H\n0.150882 0.663561 0.990614 H\n0.762126 0.610635 0.506944 H\n0.506944 0.762126 0.610635 H\n0.610635 0.506944 0.762126 H\n0.889365 0.493056 0.262126 H\n0.006944 0.737874 0.389365 H\n0.389365 0.006944 0.737874 H\n0.993056 0.237874 0.110635 H\n0.493056 0.262126 0.889365 H\n0.110635 0.993056 0.237874 H\n0.262126 0.889365 0.493056 H\n0.237874 0.110635 0.993056 H\n0.737874 0.389365 0.006944 H\n0.237874 0.389365 0.493056 H\n0.493056 0.237874 0.389365 H\n0.389365 0.493056 0.237874 H\n0.110635 0.506944 0.737874 H\n0.993056 0.262126 0.610635 H\n0.610635 0.993056 0.262126 H\n0.006944 0.762126 0.889365 H\n0.506944 0.737874 0.110635 H\n0.889365 0.006944 0.762126 H\n0.737874 0.110635 0.506944 H\n0.762126 0.889365 0.006944 H\n0.262126 0.610635 0.993056 H\n0.767019 0.751360 0.526590 C\n0.526590 0.767019 0.751360 C\n0.751360 0.526590 0.767019 C\n0.748640 0.473410 0.267019 C\n0.026590 0.732981 0.248640 C\n0.248640 0.026590 0.732981 C\n0.973410 0.232981 0.251360 C\n0.473410 0.267019 0.748640 C\n0.251360 0.973410 0.232981 C\n0.267019 0.748640 0.473410 C\n0.232981 0.251360 0.973410 C\n0.732981 0.248640 0.026590 C\n0.232981 0.248640 0.473410 C\n0.473410 0.232981 0.248640 C\n0.248640 0.473410 0.232981 C\n0.251360 0.526590 0.732981 C\n0.973410 0.267019 0.751360 C\n0.751360 0.973410 0.267019 C\n0.026590 0.767019 0.748640 C\n0.526590 0.732981 0.251360 C\n0.748640 0.026590 0.767019 C\n0.732981 0.251360 0.526590 C\n0.767019 0.748640 0.026590 C\n0.267019 0.751360 0.973410 C\n0.861106 0.752794 0.524339 N\n0.524339 0.861106 0.752794 N\n0.752794 0.524339 0.861106 N\n0.747206 0.475661 0.361106 N\n0.024339 0.638894 0.247206 N\n0.247206 0.024339 0.638894 N\n0.975661 0.138894 0.252794 N\n0.475661 0.361106 0.747206 N\n0.252794 0.975661 0.138894 N\n0.361106 0.747206 0.475661 N\n0.138894 0.252794 0.975661 N\n0.638894 0.247206 0.024339 N\n0.138894 0.247206 0.475661 N\n0.475661 0.138894 0.247206 N\n0.247206 0.475661 0.138894 N\n0.252794 0.524339 0.638894 N\n0.975661 0.361106 0.752794 N\n0.752794 0.975661 0.361106 N\n0.024339 0.861106 0.747206 N\n0.524339 0.638894 0.252794 N\n0.747206 0.024339 0.861106 N\n0.638894 0.252794 0.524339 N\n0.861106 0.747206 0.024339 N\n0.361106 0.752794 0.975661 N\n0.720391 0.831612 0.541724 N\n0.541724 0.720391 0.831612 N\n0.831612 0.541724 0.720391 N\n0.668388 0.458276 0.220391 N\n0.041724 0.779609 0.168388 N\n0.168388 0.041724 0.779609 N\n0.958276 0.279609 0.331612 N\n0.458276 0.220391 0.668388 N\n0.331612 0.958276 0.279609 N\n0.220391 0.668388 0.458276 N\n0.279609 0.331612 0.958276 N\n0.779609 0.168388 0.041724 N\n0.279609 0.168388 0.458276 N\n0.458276 0.279609 0.168388 N\n0.168388 0.458276 0.279609 N\n0.331612 0.541724 0.779609 N\n0.958276 0.220391 0.831612 N\n0.831612 0.958276 0.220391 N\n0.041724 0.720391 0.668388 N\n0.541724 0.779609 0.331612 N\n0.668388 0.041724 0.720391 N\n0.779609 0.331612 0.541724 N\n0.720391 0.668388 0.041724 N\n0.220391 0.831612 0.958276 N\n0.722335 0.669548 0.515478 N\n0.515478 0.722335 0.669548 N\n0.669548 0.515478 0.722335 N\n0.830452 0.484522 0.222335 N\n0.015478 0.777665 0.330452 N\n0.330452 0.015478 0.777665 N\n0.984522 0.277665 0.169548 N\n0.484522 0.222335 0.830452 N\n0.169548 0.984522 0.277665 N\n0.222335 0.830452 0.484522 N\n0.277665 0.169548 0.984522 N\n0.777665 0.330452 0.015478 N\n0.277665 0.330452 0.484522 N\n0.484522 0.277665 0.330452 N\n0.330452 0.484522 0.277665 N\n0.169548 0.515478 0.777665 N\n0.984522 0.222335 0.669548 N\n0.669548 0.984522 0.222335 N\n0.015478 0.722335 0.830452 N\n0.515478 0.777665 0.169548 N\n0.830452 0.015478 0.722335 N\n0.777665 0.169548 0.515478 N\n0.722335 0.830452 0.015478 N\n0.222335 0.669548 0.984522 N\n0.030422 0.630324 0.026135 F\n0.026135 0.030422 0.630324 F\n0.630324 0.026135 0.030422 F\n0.869676 0.973865 0.530422 F\n0.526135 0.469578 0.369676 F\n0.369676 0.526135 0.469578 F\n0.473865 0.969578 0.130324 F\n0.973865 0.530422 0.869676 F\n0.130324 0.473865 0.969578 F\n0.530422 0.869676 0.973865 F\n0.969578 0.130324 0.473865 F\n0.469578 0.369676 0.526135 F\n0.969578 0.369676 0.973865 F\n0.973865 0.969578 0.369676 F\n0.369676 0.973865 0.969578 F\n0.130324 0.026135 0.469578 F\n0.473865 0.530422 0.630324 F\n0.630324 0.473865 0.530422 F\n0.526135 0.030422 0.869676 F\n0.026135 0.469578 0.130324 F\n0.869676 0.526135 0.030422 F\n0.469578 0.130324 0.026135 F\n0.030422 0.869676 0.526135 F\n0.530422 0.630324 0.473865 F\n0.021453 0.631863 0.472579 F\n0.472579 0.021453 0.631863 F\n0.631863 0.472579 0.021453 F\n0.868137 0.527421 0.521453 F\n0.972579 0.478547 0.368137 F\n0.368137 0.972579 0.478547 F\n0.027421 0.978547 0.131863 F\n0.527421 0.521453 0.868137 F\n0.131863 0.027421 0.978547 F\n0.521453 0.868137 0.527421 F\n0.978547 0.131863 0.027421 F\n0.478547 0.368137 0.972579 F\n0.978547 0.368137 0.527421 F\n0.527421 0.978547 0.368137 F\n0.368137 0.527421 0.978547 F\n0.131863 0.472579 0.478547 F\n0.027421 0.521453 0.631863 F\n0.631863 0.027421 0.521453 F\n0.972579 0.021453 0.868137 F\n0.472579 0.478547 0.131863 F\n0.868137 0.972579 0.021453 F\n0.478547 0.131863 0.472579 F\n0.021453 0.868137 0.972579 F\n0.521453 0.631863 0.027421 F\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
},
{
"id": "mp-569883",
"created_at": "2022-09-04T14:46:54.641103Z",
"structure_string": "Rb16 P24 Se48\n1.0\n10.856724 0.000000 0.000000\n0.000000 15.606418 0.000000\n0.000000 0.000000 16.997476\nRb P Se\n16 24 48\ndirect\n0.238487 0.301992 0.525523 Rb\n0.238487 0.801992 0.974477 Rb\n0.275458 0.544167 0.278508 Rb\n0.761513 0.301992 0.025523 Rb\n0.724542 0.544167 0.778508 Rb\n0.762269 0.019752 0.163354 Rb\n0.762269 0.519752 0.336646 Rb\n0.267259 0.841900 0.410560 Rb\n0.724542 0.044167 0.721492 Rb\n0.237731 0.519752 0.836646 Rb\n0.237731 0.019752 0.663354 Rb\n0.275458 0.044167 0.221492 Rb\n0.732741 0.341900 0.589440 Rb\n0.761513 0.801992 0.474477 Rb\n0.732741 0.841900 0.910560 Rb\n0.267259 0.341900 0.089440 Rb\n0.936208 0.061739 0.532643 P\n0.801932 0.162341 0.321003 P\n0.709800 0.192237 0.433748 P\n0.045523 0.558302 0.083965 P\n0.709800 0.692237 0.066252 P\n0.063792 0.061739 0.032643 P\n0.290200 0.192237 0.933748 P\n0.045523 0.058302 0.416035 P\n0.464797 0.795778 0.161731 P\n0.936208 0.561739 0.967357 P\n0.464797 0.295778 0.338269 P\n0.535203 0.795778 0.661731 P\n0.198068 0.162341 0.821003 P\n0.954477 0.058302 0.916035 P\n0.423689 0.799098 0.776770 P\n0.801932 0.662341 0.178997 P\n0.576311 0.299098 0.223230 P\n0.198068 0.662341 0.678997 P\n0.954477 0.558302 0.583965 P\n0.290200 0.692237 0.566252 P\n0.576311 0.799098 0.276770 P\n0.063792 0.561739 0.467357 P\n0.535203 0.295778 0.838269 P\n0.423689 0.299098 0.723230 P\n0.044668 0.437212 0.413519 Se\n0.761885 0.570253 0.552214 Se\n0.761885 0.070253 0.947786 Se\n0.513792 0.161319 0.388743 Se\n0.999953 0.191841 0.862374 Se\n0.485930 0.397152 0.918449 Se\n0.955332 0.437212 0.913519 Se\n0.439532 0.927478 0.823322 Se\n0.529927 0.192467 0.147485 Se\n0.044668 0.937212 0.086481 Se\n0.733756 0.556951 0.010673 Se\n0.780345 0.797947 0.234958 Se\n0.275796 0.284010 0.301573 Se\n0.000047 0.691841 0.137626 Se\n0.513792 0.661319 0.111257 Se\n0.955332 0.937212 0.586481 Se\n0.219655 0.797947 0.734958 Se\n0.486208 0.161319 0.888743 Se\n0.514070 0.397152 0.418449 Se\n0.000047 0.191841 0.362374 Se\n0.989018 0.454333 0.158742 Se\n0.021784 0.672701 0.396354 Se\n0.999953 0.691841 0.637626 Se\n0.266244 0.056951 0.989327 Se\n0.470073 0.692467 0.852515 Se\n0.989018 0.954333 0.341258 Se\n0.978216 0.672701 0.896354 Se\n0.010982 0.954333 0.841258 Se\n0.560468 0.427478 0.176678 Se\n0.486208 0.661319 0.611257 Se\n0.733756 0.056951 0.489327 Se\n0.266244 0.556951 0.510673 Se\n0.238115 0.570253 0.052214 Se\n0.978216 0.172701 0.603646 Se\n0.724204 0.284010 0.801573 Se\n0.529927 0.692467 0.352515 Se\n0.010982 0.454333 0.658742 Se\n0.724204 0.784010 0.698427 Se\n0.780345 0.297947 0.265042 Se\n0.219655 0.297947 0.765042 Se\n0.238115 0.070253 0.447786 Se\n0.439532 0.427478 0.676678 Se\n0.021784 0.172701 0.103646 Se\n0.514070 0.897152 0.081551 Se\n0.560468 0.927478 0.323322 Se\n0.485930 0.897152 0.581551 Se\n0.275796 0.784010 0.198427 Se\n0.470073 0.192467 0.647485 Se\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Rb",
"P",
"Se"
],
"chemical_system": "P-Rb-Se",
"density": 3.4023850857730893,
"density_atomic": 0.03055597903525232,
"volume": 2879.9600856668585,
"volume_molar": 19.708551158031227,
"formula_full": "Rb16 P24 Se48",
"formula_reduced": "Rb2(PSe2)3",
"formula_anonymous": "A2B3C6",
"energy": -379.10617902,
"energy_per_atom": -4.308024761590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.45017902,
"band_gap": 1.4027999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2639103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.099000Z",
"spacegroup": 29
},
{
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{
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{
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{
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"structure_string": "Sb8 N8 Cl64 O8\n1.0\n11.653329 0.000000 0.000000\n0.000000 10.968704 0.000000\n0.000000 5.206975 22.429661\nSb N Cl O\n8 8 64 8\ndirect\n0.125699 0.075100 0.629087 Sb\n0.625699 0.924900 0.870913 Sb\n0.874301 0.924900 0.370913 Sb\n0.374301 0.075100 0.129087 Sb\n0.609049 0.587387 0.641836 Sb\n0.109049 0.412613 0.858164 Sb\n0.390951 0.412613 0.358164 Sb\n0.890951 0.587387 0.141836 Sb\n0.592935 0.084251 0.621489 N\n0.092935 0.915749 0.878511 N\n0.407065 0.915749 0.378511 N\n0.907065 0.084251 0.121489 N\n0.149399 0.569404 0.604432 N\n0.649399 0.430596 0.895568 N\n0.850601 0.430596 0.395568 N\n0.350601 0.569404 0.104432 N\n0.001250 0.133918 0.699773 Cl\n0.501250 0.866082 0.800227 Cl\n0.998750 0.866082 0.300227 Cl\n0.498750 0.133918 0.199773 Cl\n0.201481 0.914191 0.707494 Cl\n0.701481 0.085809 0.792506 Cl\n0.798519 0.085809 0.292506 Cl\n0.298519 0.914191 0.207494 Cl\n0.265728 0.227542 0.627796 Cl\n0.765728 0.772458 0.872204 Cl\n0.734272 0.772458 0.372204 Cl\n0.234272 0.227542 0.127796 Cl\n0.210021 0.965168 0.561586 Cl\n0.710021 0.034832 0.938414 Cl\n0.789979 0.034832 0.438414 Cl\n0.289979 0.965168 0.061586 Cl\n0.012803 0.190018 0.549779 Cl\n0.512803 0.809982 0.950221 Cl\n0.987197 0.809982 0.450221 Cl\n0.487197 0.190018 0.049779 Cl\n0.935207 0.889809 0.628812 Cl\n0.435207 0.110191 0.871188 Cl\n0.064793 0.110191 0.371188 Cl\n0.564793 0.889809 0.128812 Cl\n0.542494 0.427799 0.723337 Cl\n0.042494 0.572201 0.776663 Cl\n0.457506 0.572201 0.276663 Cl\n0.957506 0.427799 0.223337 Cl\n0.715687 0.698845 0.559274 Cl\n0.215687 0.301155 0.940726 Cl\n0.284313 0.301155 0.440726 Cl\n0.784313 0.698845 0.059274 Cl\n0.519908 0.472242 0.578170 Cl\n0.019908 0.527758 0.921830 Cl\n0.480092 0.527758 0.421830 Cl\n0.980092 0.472242 0.078170 Cl\n0.741018 0.648304 0.708462 Cl\n0.241018 0.351696 0.791538 Cl\n0.258982 0.351696 0.291538 Cl\n0.758982 0.648304 0.208462 Cl\n0.469169 0.740122 0.640716 Cl\n0.969169 0.259878 0.859284 Cl\n0.530831 0.259878 0.359284 Cl\n0.030831 0.740122 0.140716 Cl\n0.797157 0.395236 0.636793 Cl\n0.297157 0.604764 0.863207 Cl\n0.202843 0.604764 0.363207 Cl\n0.702843 0.395236 0.136793 Cl\n0.782877 0.982578 0.623999 Cl\n0.282877 0.017422 0.876001 Cl\n0.217123 0.017422 0.376001 Cl\n0.717123 0.982578 0.123999 Cl\n0.527749 0.144357 0.543691 Cl\n0.027749 0.855643 0.956309 Cl\n0.472251 0.855643 0.456309 Cl\n0.972251 0.144357 0.043691 Cl\n0.953043 0.480195 0.622568 Cl\n0.453043 0.519805 0.877432 Cl\n0.046957 0.519805 0.377432 Cl\n0.546957 0.480195 0.122568 Cl\n0.202135 0.576095 0.524815 Cl\n0.702135 0.423905 0.975185 Cl\n0.797865 0.423905 0.475185 Cl\n0.297865 0.576095 0.024815 Cl\n0.538364 0.098465 0.661630 O\n0.038364 0.901535 0.838370 O\n0.461636 0.901535 0.338370 O\n0.961636 0.098465 0.161630 O\n0.214416 0.599854 0.636470 O\n0.714416 0.400146 0.863530 O\n0.785584 0.400146 0.363530 O\n0.285584 0.599854 0.136470 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Sb",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Sb",
"density": 2.017388774243103,
"density_atomic": 0.03069408120985683,
"volume": 2867.002253572602,
"volume_molar": 19.619876284376616,
"formula_full": "Sb8 N8 Cl64 O8",
"formula_reduced": "SbNCl8O",
"formula_anonymous": "ABCD8",
"energy": -330.99068077000004,
"energy_per_atom": -3.7612577360227277,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.19868077,
"band_gap": 1.7767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.921000Z",
"spacegroup": 14
},
{
"id": "mp-1204948",
"created_at": "2022-09-04T14:45:31.660434Z",
"structure_string": "La22 Hg90\n1.0\n0.000000 11.275194 11.275194\n11.275194 0.000000 11.275194\n11.275194 11.275194 0.000000\nLa Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 La\n0.014988 0.330130 0.639894 La\n0.014988 0.014988 0.639894 La\n0.330130 0.014988 0.639894 La\n0.014988 0.639894 0.330130 La\n0.330130 0.639894 0.014988 La\n0.014988 0.639894 0.014988 La\n0.639894 0.014988 0.014988 La\n0.639894 0.330130 0.014988 La\n0.639894 0.014988 0.330130 La\n0.330130 0.014988 0.014988 La\n0.014988 0.014988 0.330130 La\n0.014988 0.330130 0.014988 La\n0.250000 0.250000 0.250000 La\n0.406158 0.406158 0.781526 La\n0.406158 0.781526 0.406158 La\n0.781526 0.406158 0.406158 La\n0.406158 0.406158 0.406158 La\n0.661640 0.661640 0.015080 La\n0.661640 0.015080 0.661640 La\n0.015080 0.661640 0.661640 La\n0.661640 0.661640 0.661640 La\n0.083093 0.083093 0.750721 Hg\n0.083093 0.750721 0.083093 Hg\n0.750721 0.083093 0.083093 Hg\n0.083093 0.083093 0.083093 Hg\n0.914522 0.914522 0.256434 Hg\n0.914522 0.256434 0.914522 Hg\n0.256434 0.914522 0.914522 Hg\n0.914522 0.914522 0.914522 Hg\n0.154612 0.154612 0.845388 Hg\n0.845388 0.154612 0.845388 Hg\n0.154612 0.845388 0.845388 Hg\n0.845388 0.845388 0.154612 Hg\n0.154612 0.845388 0.154612 Hg\n0.845388 0.154612 0.154612 Hg\n0.391780 0.199660 0.016780 Hg\n0.391780 0.391780 0.016780 Hg\n0.199660 0.391780 0.016780 Hg\n0.391780 0.016780 0.199660 Hg\n0.199660 0.016780 0.391780 Hg\n0.391780 0.016780 0.391780 Hg\n0.016780 0.391780 0.391780 Hg\n0.016780 0.199660 0.391780 Hg\n0.016780 0.391780 0.199660 Hg\n0.199660 0.391780 0.391780 Hg\n0.391780 0.391780 0.199660 Hg\n0.391780 0.199660 0.391780 Hg\n0.162672 0.162672 0.511984 Hg\n0.162672 0.511984 0.162672 Hg\n0.511984 0.162672 0.162672 Hg\n0.162672 0.162672 0.162672 Hg\n0.259181 0.615521 0.866117 Hg\n0.259181 0.259181 0.866117 Hg\n0.615521 0.259181 0.866117 Hg\n0.259181 0.866117 0.615521 Hg\n0.615521 0.866117 0.259181 Hg\n0.259181 0.866117 0.259181 Hg\n0.866117 0.259181 0.259181 Hg\n0.866117 0.615521 0.259181 Hg\n0.866117 0.259181 0.615521 Hg\n0.615521 0.259181 0.259181 Hg\n0.259181 0.259181 0.615521 Hg\n0.259181 0.615521 0.259181 Hg\n0.500000 0.500000 0.500000 Hg\n0.641706 0.450068 0.266519 Hg\n0.641706 0.641706 0.266519 Hg\n0.450068 0.641706 0.266519 Hg\n0.641706 0.266519 0.450068 Hg\n0.450068 0.266519 0.641706 Hg\n0.641706 0.266519 0.641706 Hg\n0.266519 0.641706 0.641706 Hg\n0.266519 0.450068 0.641706 Hg\n0.266519 0.641706 0.450068 Hg\n0.450068 0.641706 0.641706 Hg\n0.641706 0.641706 0.450068 Hg\n0.641706 0.450068 0.641706 Hg\n0.511539 0.836951 0.139971 Hg\n0.511539 0.511539 0.139971 Hg\n0.836951 0.511539 0.139971 Hg\n0.511539 0.139971 0.836951 Hg\n0.836951 0.139971 0.511539 Hg\n0.511539 0.139971 0.511539 Hg\n0.139971 0.511539 0.511539 Hg\n0.139971 0.836951 0.511539 Hg\n0.139971 0.511539 0.836951 Hg\n0.836951 0.511539 0.511539 Hg\n0.511539 0.511539 0.836951 Hg\n0.511539 0.836951 0.511539 Hg\n0.750000 0.750000 0.750000 Hg\n0.828302 0.828302 0.515095 Hg\n0.828302 0.515095 0.828302 Hg\n0.515095 0.828302 0.828302 Hg\n0.828302 0.828302 0.828302 Hg\n0.911386 0.911386 0.588614 Hg\n0.588614 0.911386 0.588614 Hg\n0.911386 0.588614 0.588614 Hg\n0.588614 0.588614 0.911386 Hg\n0.911386 0.588614 0.911386 Hg\n0.588614 0.911386 0.911386 Hg\n0.763940 0.067379 0.404742 Hg\n0.763940 0.763940 0.404742 Hg\n0.067379 0.763940 0.404742 Hg\n0.763940 0.404742 0.067379 Hg\n0.067379 0.404742 0.763940 Hg\n0.763940 0.404742 0.763940 Hg\n0.404742 0.763940 0.763940 Hg\n0.404742 0.067379 0.763940 Hg\n0.404742 0.763940 0.067379 Hg\n0.067379 0.763940 0.763940 Hg\n0.763940 0.763940 0.067379 Hg\n0.763940 0.067379 0.763940 Hg\n",
"nsites": 112,
"nelements": 2,
"elements": [
"La",
"Hg"
],
"chemical_system": "Hg-La",
"density": 12.226864829722372,
"density_atomic": 0.03906753031891314,
"volume": 2866.8308205235903,
"volume_molar": 15.414695300267283,
"formula_full": "La22 Hg90",
"formula_reduced": "La11Hg45",
"formula_anonymous": "A11B45",
"energy": -174.00544946,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -174.00544946,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:59.908000Z",
"spacegroup": 216
}
]
}