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{
"id": "mp-1185570",
"created_at": "2022-09-04T14:45:56.625699Z",
"structure_string": "Mg149 Pb1\n1.0\n13.804672 -7.970134 0.000000\n0.000000 15.940270 -0.000000\n0.000000 0.000000 15.556932\nMg Pb\n149 1\ndirect\n0.203168 0.000686 -0.000000 Mg\n0.797518 0.000686 -0.000000 Mg\n0.799788 0.200212 -0.000000 Mg\n0.400425 0.200212 -0.000000 Mg\n0.600070 0.200140 -0.000000 Mg\n0.999314 0.202482 -0.000000 Mg\n0.203168 0.202482 -0.000000 Mg\n0.199893 0.399787 -0.000000 Mg\n0.600070 0.399929 -0.000000 Mg\n0.799860 0.399930 -0.000000 Mg\n0.400744 0.400850 -0.000000 Mg\n0.000105 0.400850 -0.000000 Mg\n0.599150 0.599256 -0.000000 Mg\n0.000105 0.599256 -0.000000 Mg\n0.799788 0.599575 -0.000000 Mg\n0.400015 0.599985 -0.000000 Mg\n0.199970 0.599985 -0.000000 Mg\n0.999314 0.796832 -0.000000 Mg\n0.797518 0.796833 -0.000000 Mg\n0.400015 0.800030 -0.000000 Mg\n0.199893 0.800106 -0.000000 Mg\n0.600212 0.800107 -0.000000 Mg\n0.400744 0.999895 -0.000000 Mg\n0.599150 0.999895 -0.000000 Mg\n0.466797 0.133322 0.166486 Mg\n0.666525 0.133323 0.166486 Mg\n0.466797 0.333475 0.166486 Mg\n0.866677 0.333475 0.166486 Mg\n0.866677 0.533203 0.166486 Mg\n0.666525 0.533203 0.166486 Mg\n0.666666 0.333333 0.166674 Mg\n0.066520 0.333437 0.166592 Mg\n0.266918 0.333437 0.166592 Mg\n0.066520 0.733083 0.166592 Mg\n0.666563 0.733083 0.166592 Mg\n0.666563 0.933480 0.166592 Mg\n0.266918 0.933481 0.166592 Mg\n0.266664 0.533329 0.166772 Mg\n0.266664 0.733335 0.166772 Mg\n0.466670 0.733335 0.166772 Mg\n0.466592 0.533408 0.166647 Mg\n0.066817 0.533409 0.166647 Mg\n0.466592 0.933183 0.166647 Mg\n0.866390 0.133610 0.167157 Mg\n0.267219 0.133610 0.167157 Mg\n0.866390 0.732781 0.167157 Mg\n0.067465 0.134930 0.169277 Mg\n0.865070 0.932535 0.169277 Mg\n0.067465 0.932535 0.169277 Mg\n0.199958 0.399915 0.333128 Mg\n0.600086 0.800042 0.333128 Mg\n0.199958 0.800042 0.333128 Mg\n0.400222 0.200111 0.333196 Mg\n0.799889 0.200111 0.333196 Mg\n0.799889 0.599778 0.333196 Mg\n0.600074 0.200150 0.333152 Mg\n0.600074 0.399925 0.333152 Mg\n0.799851 0.399926 0.333152 Mg\n0.600062 0.000098 0.333335 Mg\n0.400036 0.000098 0.333335 Mg\n0.999902 0.399938 0.333335 Mg\n0.400036 0.399938 0.333335 Mg\n0.999902 0.599964 0.333335 Mg\n0.600062 0.599964 0.333335 Mg\n0.399968 0.600032 0.333334 Mg\n0.200064 0.600032 0.333334 Mg\n0.399968 0.799936 0.333334 Mg\n0.000000 0.000000 0.333875 Mg\n0.200172 0.000183 0.334084 Mg\n0.800010 0.000183 0.334084 Mg\n0.999818 0.199990 0.334084 Mg\n0.200172 0.199991 0.334084 Mg\n0.800010 0.799828 0.334084 Mg\n0.999818 0.799828 0.334084 Mg\n0.066628 0.133255 0.500000 Mg\n0.466767 0.133251 0.500000 Mg\n0.666484 0.133251 0.500000 Mg\n0.266674 0.133337 0.500000 Mg\n0.866663 0.133337 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066621 0.333362 0.500000 Mg\n0.266739 0.333362 0.500000 Mg\n0.466767 0.333516 0.500000 Mg\n0.866749 0.333516 0.500000 Mg\n0.866749 0.533232 0.500000 Mg\n0.666484 0.533232 0.500000 Mg\n0.466676 0.533323 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266580 0.533160 0.500000 Mg\n0.866663 0.733326 0.500000 Mg\n0.466840 0.733420 0.500000 Mg\n0.266580 0.733420 0.500000 Mg\n0.066621 0.733261 0.500000 Mg\n0.666638 0.733261 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.266739 0.933378 0.500000 Mg\n0.666638 0.933378 0.500000 Mg\n0.866746 0.933373 0.500000 Mg\n0.066628 0.933373 0.500000 Mg\n0.200172 0.000183 0.665916 Mg\n0.800010 0.000183 0.665916 Mg\n0.999818 0.199990 0.665916 Mg\n0.200172 0.199991 0.665916 Mg\n0.800010 0.799828 0.665916 Mg\n0.999818 0.799828 0.665916 Mg\n0.000000 0.000000 0.666125 Mg\n0.399968 0.600032 0.666666 Mg\n0.200064 0.600032 0.666666 Mg\n0.399968 0.799936 0.666666 Mg\n0.600062 0.000098 0.666665 Mg\n0.400036 0.000098 0.666665 Mg\n0.999902 0.399938 0.666665 Mg\n0.400036 0.399938 0.666665 Mg\n0.999902 0.599964 0.666665 Mg\n0.600062 0.599964 0.666665 Mg\n0.600074 0.200150 0.666848 Mg\n0.600074 0.399925 0.666848 Mg\n0.799851 0.399926 0.666848 Mg\n0.400222 0.200111 0.666804 Mg\n0.799889 0.200111 0.666804 Mg\n0.799889 0.599778 0.666804 Mg\n0.199958 0.399915 0.666872 Mg\n0.600086 0.800042 0.666872 Mg\n0.199958 0.800042 0.666872 Mg\n0.067465 0.134930 0.830723 Mg\n0.865070 0.932535 0.830723 Mg\n0.067465 0.932535 0.830723 Mg\n0.866390 0.133610 0.832843 Mg\n0.267219 0.133610 0.832843 Mg\n0.866390 0.732781 0.832843 Mg\n0.466592 0.533408 0.833353 Mg\n0.066817 0.533409 0.833353 Mg\n0.466592 0.933183 0.833353 Mg\n0.266664 0.533329 0.833227 Mg\n0.266664 0.733335 0.833227 Mg\n0.466670 0.733335 0.833227 Mg\n0.066520 0.333437 0.833408 Mg\n0.266918 0.333437 0.833408 Mg\n0.066520 0.733083 0.833408 Mg\n0.666563 0.733083 0.833408 Mg\n0.666563 0.933480 0.833408 Mg\n0.266918 0.933481 0.833408 Mg\n0.666666 0.333333 0.833326 Mg\n0.466797 0.133322 0.833514 Mg\n0.666525 0.133323 0.833514 Mg\n0.466797 0.333475 0.833514 Mg\n0.866677 0.333475 0.833514 Mg\n0.866677 0.533203 0.833514 Mg\n0.666525 0.533203 0.833514 Mg\n0.000000 0.000000 -0.000000 Pb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 1.857156394714898,
"density_atomic": 0.04381729264337203,
"volume": 3423.305981518454,
"volume_molar": 13.74375365683606,
"formula_full": "Mg149 Pb1",
"formula_reduced": "Mg149Pb",
"formula_anonymous": "AB149",
"energy": -246.49253374,
"energy_per_atom": -1.6432835582666667,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -246.49253374,
"band_gap": 0.3828,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.518000Z",
"spacegroup": 187
},
{
"id": "mp-1185634",
"created_at": "2022-09-04T14:39:48.385663Z",
"structure_string": "Mg149 Si1\n1.0\n13.803199 -7.969378 0.000000\n-0.000082 15.938611 0.000000\n0.000000 0.000000 15.539113\nMg Si\n149 1\ndirect\n0.803886 0.001396 -0.000000 Mg\n0.197510 0.001393 -0.000000 Mg\n0.998603 0.196114 -0.000000 Mg\n0.197513 0.196119 -0.000000 Mg\n0.398936 0.199473 -0.000000 Mg\n0.800535 0.199466 -0.000000 Mg\n0.599884 0.199775 -0.000000 Mg\n0.198968 0.397936 -0.000000 Mg\n0.399465 0.399527 -0.000000 Mg\n0.000062 0.399537 -0.000000 Mg\n0.599884 0.400117 -0.000000 Mg\n0.800225 0.400117 -0.000000 Mg\n0.400161 0.599839 -0.000000 Mg\n0.199685 0.599843 -0.000000 Mg\n0.600472 0.600535 -0.000000 Mg\n0.000062 0.600524 -0.000000 Mg\n0.800526 0.601063 -0.000000 Mg\n0.400158 0.800317 -0.000000 Mg\n0.198969 0.801032 -0.000000 Mg\n0.602063 0.801031 -0.000000 Mg\n0.998605 0.802489 -0.000000 Mg\n0.803882 0.802487 -0.000000 Mg\n0.600463 0.999937 -0.000000 Mg\n0.399476 0.999937 -0.000000 Mg\n0.065243 0.130491 0.163710 Mg\n0.065248 0.934752 0.163711 Mg\n0.869509 0.934758 0.163710 Mg\n0.266000 0.332111 0.165496 Mg\n0.066111 0.332111 0.165496 Mg\n0.667888 0.734000 0.165496 Mg\n0.066115 0.734004 0.165497 Mg\n0.265996 0.933885 0.165498 Mg\n0.667888 0.933889 0.165496 Mg\n0.266385 0.532769 0.166243 Mg\n0.467231 0.733615 0.166243 Mg\n0.266387 0.733613 0.166242 Mg\n0.066654 0.533330 0.165951 Mg\n0.466675 0.533325 0.165958 Mg\n0.466670 0.933346 0.165952 Mg\n0.466751 0.133365 0.166197 Mg\n0.666611 0.133362 0.166201 Mg\n0.866638 0.333388 0.166202 Mg\n0.466753 0.333388 0.166200 Mg\n0.866634 0.533249 0.166197 Mg\n0.666612 0.533247 0.166200 Mg\n0.666666 0.333333 0.166512 Mg\n0.866112 0.133887 0.167151 Mg\n0.267775 0.133886 0.167149 Mg\n0.866114 0.732225 0.167149 Mg\n0.999999 0.000001 0.332514 Mg\n0.199021 0.999794 0.333175 Mg\n0.800775 0.999798 0.333176 Mg\n0.199023 0.199227 0.333174 Mg\n0.000201 0.199224 0.333176 Mg\n0.800772 0.800977 0.333174 Mg\n0.000205 0.800979 0.333175 Mg\n0.199941 0.399881 0.332585 Mg\n0.199937 0.800062 0.332585 Mg\n0.600118 0.800058 0.332585 Mg\n0.399676 0.999920 0.332912 Mg\n0.600249 0.999931 0.332912 Mg\n0.000071 0.399751 0.332912 Mg\n0.399681 0.399753 0.332913 Mg\n0.600247 0.600320 0.332913 Mg\n0.000080 0.600325 0.332912 Mg\n0.600011 0.200026 0.332699 Mg\n0.600010 0.399991 0.332694 Mg\n0.799975 0.399989 0.332699 Mg\n0.399903 0.199951 0.333023 Mg\n0.800051 0.199950 0.333028 Mg\n0.800049 0.600097 0.333024 Mg\n0.200088 0.600044 0.332669 Mg\n0.399961 0.600040 0.332668 Mg\n0.399957 0.799913 0.332669 Mg\n0.066374 0.132751 0.500000 Mg\n0.866982 0.133016 0.500000 Mg\n0.266036 0.133019 0.500000 Mg\n0.666406 0.132925 0.500000 Mg\n0.466524 0.132927 0.500000 Mg\n0.266477 0.332857 0.500000 Mg\n0.066387 0.332862 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.867075 0.333595 0.500000 Mg\n0.466519 0.333593 0.500000 Mg\n0.666406 0.533481 0.500000 Mg\n0.867074 0.533476 0.500000 Mg\n0.266253 0.532512 0.500000 Mg\n0.066449 0.533222 0.500000 Mg\n0.466778 0.533223 0.500000 Mg\n0.467487 0.733747 0.500000 Mg\n0.266252 0.733748 0.500000 Mg\n0.667143 0.733524 0.500000 Mg\n0.066387 0.733532 0.500000 Mg\n0.866981 0.733964 0.500000 Mg\n0.466779 0.933552 0.500000 Mg\n0.066376 0.933623 0.500000 Mg\n0.867249 0.933626 0.500000 Mg\n0.667138 0.933612 0.500000 Mg\n0.266467 0.933613 0.500000 Mg\n0.200088 0.600044 0.667330 Mg\n0.399961 0.600040 0.667331 Mg\n0.399957 0.799913 0.667330 Mg\n0.399903 0.199951 0.666976 Mg\n0.800051 0.199950 0.666971 Mg\n0.800049 0.600097 0.666975 Mg\n0.600011 0.200026 0.667301 Mg\n0.600010 0.399991 0.667306 Mg\n0.799975 0.399989 0.667301 Mg\n0.399676 0.999920 0.667087 Mg\n0.600249 0.999931 0.667087 Mg\n0.000071 0.399751 0.667087 Mg\n0.399681 0.399753 0.667086 Mg\n0.600247 0.600320 0.667086 Mg\n0.000080 0.600325 0.667087 Mg\n0.199941 0.399881 0.667415 Mg\n0.199937 0.800062 0.667415 Mg\n0.600118 0.800058 0.667415 Mg\n0.199021 0.999794 0.666825 Mg\n0.800775 0.999798 0.666824 Mg\n0.199023 0.199227 0.666826 Mg\n0.000201 0.199224 0.666824 Mg\n0.800772 0.800977 0.666826 Mg\n0.000205 0.800979 0.666825 Mg\n0.999999 0.000001 0.667486 Mg\n0.866112 0.133887 0.832849 Mg\n0.267775 0.133886 0.832851 Mg\n0.866114 0.732225 0.832851 Mg\n0.666666 0.333333 0.833487 Mg\n0.466751 0.133365 0.833803 Mg\n0.666611 0.133362 0.833799 Mg\n0.866638 0.333388 0.833798 Mg\n0.466753 0.333388 0.833800 Mg\n0.866634 0.533249 0.833803 Mg\n0.666612 0.533247 0.833800 Mg\n0.066654 0.533330 0.834048 Mg\n0.466675 0.533325 0.834041 Mg\n0.466670 0.933346 0.834047 Mg\n0.266385 0.532769 0.833756 Mg\n0.467231 0.733615 0.833756 Mg\n0.266387 0.733613 0.833757 Mg\n0.266000 0.332111 0.834504 Mg\n0.066111 0.332111 0.834504 Mg\n0.667888 0.734000 0.834504 Mg\n0.066115 0.734004 0.834503 Mg\n0.265996 0.933885 0.834502 Mg\n0.667888 0.933889 0.834504 Mg\n0.065243 0.130491 0.836290 Mg\n0.065248 0.934752 0.836289 Mg\n0.869509 0.934758 0.836290 Mg\n0.999999 0.000000 -0.000000 Si\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 1.7726824274255568,
"density_atomic": 0.04387691692571561,
"volume": 3418.6540557066173,
"volume_molar": 13.725077288806755,
"formula_full": "Mg149 Si1",
"formula_reduced": "Mg149Si",
"formula_anonymous": "AB149",
"energy": -247.48608853,
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"energy_uncorrected": -247.55708853,
"band_gap": 0.3310000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0002381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.277000Z",
"spacegroup": 187
},
{
"id": "mp-1185568",
"created_at": "2022-09-04T14:39:36.060041Z",
"structure_string": "Mg149 Pt1\n1.0\n13.798992 -7.966855 -0.000000\n0.000000 15.933710 0.000000\n0.000000 0.000000 15.644065\nMg Pt\n149 1\ndirect\n0.601796 0.000152 -0.000000 Mg\n0.398358 0.000152 -0.000000 Mg\n0.191691 0.002016 -0.000000 Mg\n0.810326 0.002016 -0.000000 Mg\n0.191691 0.189674 -0.000000 Mg\n0.997984 0.189675 -0.000000 Mg\n0.801144 0.198855 -0.000000 Mg\n0.397712 0.198856 -0.000000 Mg\n0.599796 0.199593 0.000000 Mg\n0.198262 0.396524 -0.000000 Mg\n0.999848 0.398204 0.000000 Mg\n0.398358 0.398205 0.000000 Mg\n0.800407 0.400204 -0.000000 Mg\n0.599796 0.400204 0.000000 Mg\n0.400189 0.599811 0.000000 Mg\n0.199622 0.599811 0.000000 Mg\n0.999848 0.601642 0.000000 Mg\n0.601796 0.601642 -0.000000 Mg\n0.801144 0.602288 -0.000000 Mg\n0.400189 0.800379 0.000000 Mg\n0.603476 0.801739 -0.000000 Mg\n0.198262 0.801739 -0.000000 Mg\n0.997984 0.808309 -0.000000 Mg\n0.810326 0.808309 -0.000000 Mg\n0.063566 0.127132 0.158429 Mg\n0.872867 0.936434 0.158429 Mg\n0.063566 0.936435 0.158429 Mg\n0.264830 0.330647 0.165365 Mg\n0.065817 0.330647 0.165365 Mg\n0.669353 0.735170 0.165365 Mg\n0.065817 0.735170 0.165365 Mg\n0.669353 0.934183 0.165365 Mg\n0.264830 0.934183 0.165365 Mg\n0.066581 0.533291 0.166073 Mg\n0.466709 0.533291 0.166073 Mg\n0.466709 0.933419 0.166073 Mg\n0.266212 0.532423 0.166056 Mg\n0.266212 0.733788 0.166056 Mg\n0.467577 0.733788 0.166056 Mg\n0.467176 0.133599 0.166608 Mg\n0.666424 0.133599 0.166608 Mg\n0.866400 0.333576 0.166608 Mg\n0.467176 0.333576 0.166608 Mg\n0.866400 0.532823 0.166608 Mg\n0.666424 0.532824 0.166608 Mg\n0.666667 0.333333 0.166712 Mg\n0.865726 0.134275 0.167486 Mg\n0.268549 0.134275 0.167486 Mg\n0.865726 0.731451 0.167486 Mg\n0.000000 0.000000 0.331026 Mg\n0.000364 0.199106 0.331750 Mg\n0.198741 0.199107 0.331750 Mg\n0.000364 0.801258 0.331750 Mg\n0.800894 0.801258 0.331750 Mg\n0.800894 0.999636 0.331750 Mg\n0.198741 0.999636 0.331750 Mg\n0.600381 0.999809 0.332723 Mg\n0.399429 0.999809 0.332723 Mg\n0.000190 0.399619 0.332723 Mg\n0.399429 0.399619 0.332723 Mg\n0.000190 0.600572 0.332723 Mg\n0.600381 0.600572 0.332723 Mg\n0.199853 0.399704 0.332792 Mg\n0.199853 0.800148 0.332792 Mg\n0.600296 0.800148 0.332792 Mg\n0.200024 0.600012 0.333108 Mg\n0.399989 0.600012 0.333108 Mg\n0.399989 0.799976 0.333108 Mg\n0.599881 0.199761 0.333407 Mg\n0.599881 0.400119 0.333407 Mg\n0.800239 0.400119 0.333407 Mg\n0.399831 0.199916 0.333599 Mg\n0.800084 0.199916 0.333599 Mg\n0.800084 0.600168 0.333599 Mg\n0.066518 0.133037 0.500000 Mg\n0.866918 0.133081 0.500000 Mg\n0.266162 0.133082 0.500000 Mg\n0.466669 0.133212 0.500000 Mg\n0.666543 0.133212 0.500000 Mg\n0.266427 0.332793 0.500000 Mg\n0.066365 0.332793 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466669 0.333457 0.500000 Mg\n0.866788 0.333458 0.500000 Mg\n0.266491 0.532982 0.500000 Mg\n0.466748 0.533252 0.500000 Mg\n0.066503 0.533252 0.500000 Mg\n0.666543 0.533330 0.500000 Mg\n0.866788 0.533330 0.500000 Mg\n0.266491 0.733509 0.500000 Mg\n0.467018 0.733509 0.500000 Mg\n0.066365 0.733573 0.500000 Mg\n0.667207 0.733573 0.500000 Mg\n0.866918 0.733838 0.500000 Mg\n0.466748 0.933497 0.500000 Mg\n0.066518 0.933482 0.500000 Mg\n0.866963 0.933482 0.500000 Mg\n0.266427 0.933635 0.500000 Mg\n0.667207 0.933635 0.500000 Mg\n0.399831 0.199916 0.666401 Mg\n0.800084 0.199916 0.666401 Mg\n0.800084 0.600168 0.666401 Mg\n0.599881 0.199761 0.666592 Mg\n0.599881 0.400119 0.666592 Mg\n0.800239 0.400119 0.666592 Mg\n0.200024 0.600012 0.666891 Mg\n0.399989 0.600012 0.666891 Mg\n0.399989 0.799976 0.666891 Mg\n0.199853 0.399704 0.667207 Mg\n0.199853 0.800148 0.667207 Mg\n0.600296 0.800148 0.667207 Mg\n0.600381 0.999809 0.667277 Mg\n0.399429 0.999809 0.667277 Mg\n0.000190 0.399619 0.667277 Mg\n0.399429 0.399619 0.667277 Mg\n0.000190 0.600572 0.667277 Mg\n0.600381 0.600572 0.667277 Mg\n0.000364 0.199106 0.668250 Mg\n0.198741 0.199107 0.668250 Mg\n0.000364 0.801258 0.668250 Mg\n0.800894 0.801258 0.668250 Mg\n0.800894 0.999636 0.668250 Mg\n0.198741 0.999636 0.668250 Mg\n0.000000 0.000000 0.668974 Mg\n0.865726 0.134275 0.832514 Mg\n0.268549 0.134275 0.832514 Mg\n0.865726 0.731451 0.832514 Mg\n0.666667 0.333333 0.833289 Mg\n0.467176 0.133599 0.833392 Mg\n0.666424 0.133599 0.833392 Mg\n0.866400 0.333576 0.833392 Mg\n0.467176 0.333576 0.833392 Mg\n0.866400 0.532823 0.833392 Mg\n0.666424 0.532824 0.833392 Mg\n0.266212 0.532423 0.833943 Mg\n0.266212 0.733788 0.833943 Mg\n0.467577 0.733788 0.833943 Mg\n0.066581 0.533291 0.833926 Mg\n0.466709 0.533291 0.833926 Mg\n0.466709 0.933419 0.833926 Mg\n0.264830 0.330647 0.834634 Mg\n0.065817 0.330647 0.834634 Mg\n0.669353 0.735170 0.834634 Mg\n0.065817 0.735170 0.834634 Mg\n0.669353 0.934183 0.834634 Mg\n0.264830 0.934183 0.834634 Mg\n0.063566 0.127132 0.841571 Mg\n0.872867 0.936434 0.841571 Mg\n0.063566 0.936435 0.841571 Mg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 1.8424842369542345,
"density_atomic": 0.04360912530805097,
"volume": 3439.6470679109793,
"volume_molar": 13.8093592051208,
"formula_full": "Mg149 Pt1",
"formula_reduced": "Mg149Pt",
"formula_anonymous": "AB149",
"energy": -250.04023832,
"energy_per_atom": -1.6669349221333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.04023832,
"band_gap": 0.0171000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.340000Z",
"spacegroup": 187
},
{
"id": "mp-1185585",
"created_at": "2022-09-04T14:40:29.087999Z",
"structure_string": "Mg149 Cr1\n1.0\n13.796230 -7.965261 0.000000\n-0.000000 15.930521 -0.000000\n0.000000 -0.000000 15.621059\nMg Cr\n149 1\ndirect\n0.398883 0.000042 -0.000000 Mg\n0.601159 0.000042 -0.000000 Mg\n0.804325 0.000401 -0.000000 Mg\n0.196076 0.000401 -0.000000 Mg\n0.196076 0.195675 -0.000000 Mg\n0.999599 0.195676 -0.000000 Mg\n0.399197 0.199598 -0.000000 Mg\n0.800402 0.199599 -0.000000 Mg\n0.599814 0.199628 -0.000000 Mg\n0.999958 0.398841 -0.000000 Mg\n0.398883 0.398841 -0.000000 Mg\n0.199583 0.399166 -0.000000 Mg\n0.800372 0.400186 -0.000000 Mg\n0.599814 0.400186 0.000000 Mg\n0.199893 0.599946 -0.000000 Mg\n0.400054 0.599947 -0.000000 Mg\n0.800402 0.600802 -0.000000 Mg\n0.999958 0.601117 0.000000 Mg\n0.601159 0.601117 -0.000000 Mg\n0.400054 0.800106 -0.000000 Mg\n0.199583 0.800417 -0.000000 Mg\n0.600834 0.800417 -0.000000 Mg\n0.999599 0.803924 -0.000000 Mg\n0.804325 0.803925 -0.000000 Mg\n0.065416 0.130833 0.162881 Mg\n0.065416 0.934583 0.162881 Mg\n0.869167 0.934584 0.162881 Mg\n0.265937 0.332623 0.166327 Mg\n0.066686 0.332624 0.166327 Mg\n0.066686 0.734063 0.166327 Mg\n0.667377 0.734063 0.166327 Mg\n0.667377 0.933314 0.166327 Mg\n0.265937 0.933314 0.166327 Mg\n0.466696 0.533303 0.166529 Mg\n0.066606 0.533303 0.166529 Mg\n0.466696 0.933394 0.166529 Mg\n0.666666 0.333333 0.166458 Mg\n0.666664 0.133426 0.166603 Mg\n0.466762 0.133426 0.166603 Mg\n0.866574 0.333336 0.166603 Mg\n0.466762 0.333336 0.166603 Mg\n0.866574 0.533238 0.166603 Mg\n0.666664 0.533239 0.166603 Mg\n0.266600 0.533201 0.166651 Mg\n0.266600 0.733399 0.166651 Mg\n0.466799 0.733400 0.166651 Mg\n0.866388 0.133612 0.166708 Mg\n0.267224 0.133612 0.166708 Mg\n0.866388 0.732776 0.166708 Mg\n0.000204 0.199645 0.332338 Mg\n0.199441 0.199645 0.332338 Mg\n0.000204 0.800559 0.332338 Mg\n0.800355 0.800560 0.332338 Mg\n0.800355 0.999796 0.332338 Mg\n0.199441 0.999796 0.332338 Mg\n0.000000 -0.000000 0.332927 Mg\n0.600192 0.000013 0.333154 Mg\n0.399821 0.000013 0.333154 Mg\n0.399821 0.399807 0.333154 Mg\n0.999987 0.399808 0.333154 Mg\n0.999987 0.600178 0.333154 Mg\n0.600192 0.600178 0.333154 Mg\n0.599855 0.199710 0.333236 Mg\n0.599855 0.400145 0.333236 Mg\n0.800290 0.400145 0.333236 Mg\n0.399867 0.199934 0.333360 Mg\n0.800066 0.199934 0.333360 Mg\n0.800066 0.600133 0.333360 Mg\n0.200055 0.400109 0.333394 Mg\n0.599891 0.799945 0.333394 Mg\n0.200055 0.799945 0.333394 Mg\n0.400075 0.599924 0.333435 Mg\n0.199848 0.599924 0.333435 Mg\n0.400075 0.800152 0.333435 Mg\n0.866740 0.133260 0.500000 Mg\n0.266519 0.133260 0.500000 Mg\n0.066742 0.133486 0.500000 Mg\n0.466888 0.133577 0.500000 Mg\n0.666688 0.133577 0.500000 Mg\n0.266531 0.333070 0.500000 Mg\n0.066539 0.333071 0.500000 Mg\n0.466888 0.333311 0.500000 Mg\n0.866423 0.333312 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.666688 0.533111 0.500000 Mg\n0.866423 0.533111 0.500000 Mg\n0.466828 0.533172 0.500000 Mg\n0.066345 0.533173 0.500000 Mg\n0.266597 0.533195 0.500000 Mg\n0.266597 0.733403 0.500000 Mg\n0.466805 0.733403 0.500000 Mg\n0.066539 0.733468 0.500000 Mg\n0.666930 0.733469 0.500000 Mg\n0.866740 0.733481 0.500000 Mg\n0.066742 0.933258 0.500000 Mg\n0.866514 0.933258 0.500000 Mg\n0.666930 0.933461 0.500000 Mg\n0.266531 0.933461 0.500000 Mg\n0.466828 0.933655 0.500000 Mg\n0.400075 0.599924 0.666565 Mg\n0.199848 0.599924 0.666565 Mg\n0.400075 0.800152 0.666565 Mg\n0.200055 0.400109 0.666606 Mg\n0.599891 0.799945 0.666606 Mg\n0.200055 0.799945 0.666606 Mg\n0.399867 0.199934 0.666640 Mg\n0.800066 0.199934 0.666640 Mg\n0.800066 0.600133 0.666640 Mg\n0.599855 0.199710 0.666764 Mg\n0.599855 0.400145 0.666764 Mg\n0.800290 0.400145 0.666764 Mg\n0.600192 0.000013 0.666846 Mg\n0.399821 0.000013 0.666846 Mg\n0.399821 0.399807 0.666846 Mg\n0.999987 0.399808 0.666846 Mg\n0.999987 0.600178 0.666846 Mg\n0.600192 0.600178 0.666846 Mg\n0.000000 -0.000000 0.667073 Mg\n0.000204 0.199645 0.667662 Mg\n0.199441 0.199645 0.667662 Mg\n0.000204 0.800559 0.667662 Mg\n0.800355 0.800560 0.667662 Mg\n0.800355 0.999796 0.667662 Mg\n0.199441 0.999796 0.667662 Mg\n0.866388 0.133612 0.833292 Mg\n0.267224 0.133612 0.833292 Mg\n0.866388 0.732776 0.833292 Mg\n0.266600 0.533201 0.833349 Mg\n0.266600 0.733399 0.833349 Mg\n0.466799 0.733400 0.833349 Mg\n0.666664 0.133426 0.833397 Mg\n0.466762 0.133426 0.833397 Mg\n0.866574 0.333336 0.833397 Mg\n0.466762 0.333336 0.833397 Mg\n0.866574 0.533238 0.833397 Mg\n0.666664 0.533239 0.833397 Mg\n0.666666 0.333333 0.833543 Mg\n0.466696 0.533303 0.833471 Mg\n0.066606 0.533303 0.833471 Mg\n0.466696 0.933394 0.833471 Mg\n0.265937 0.332623 0.833672 Mg\n0.066686 0.332624 0.833672 Mg\n0.066686 0.734063 0.833672 Mg\n0.667377 0.734063 0.833672 Mg\n0.667377 0.933314 0.833672 Mg\n0.265937 0.933314 0.833672 Mg\n0.065416 0.130833 0.837119 Mg\n0.065416 0.934583 0.837119 Mg\n0.869167 0.934584 0.837119 Mg\n0.000000 -0.000000 -0.000000 Cr\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg",
"density": 1.7767294463233638,
"density_atomic": 0.043690838633129656,
"volume": 3433.214025932173,
"volume_molar": 13.783532082246557,
"formula_full": "Mg149 Cr1",
"formula_reduced": "Mg149Cr",
"formula_anonymous": "AB149",
"energy": -250.9947782,
"energy_per_atom": -1.6732985213333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.9947782,
"band_gap": 0.0297999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9022152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 187
},
{
"id": "mp-1186994",
"created_at": "2022-09-04T14:46:25.419974Z",
"structure_string": "Pr1 Mg149\n1.0\n13.836769 -7.988666 -0.000000\n-0.000000 15.977331 0.000000\n0.000000 -0.000000 15.610495\nPr Mg\n1 149\ndirect\n0.000000 -0.000000 -0.000000 Pr\n0.600094 0.200189 0.000000 Mg\n0.799202 0.200798 0.000000 Mg\n0.401597 0.200798 0.000000 Mg\n0.003491 0.206993 0.000000 Mg\n0.203503 0.206994 0.000000 Mg\n0.799811 0.399906 -0.000000 Mg\n0.600094 0.399906 -0.000000 Mg\n0.400420 0.400638 0.000000 Mg\n0.000218 0.400638 0.000000 Mg\n0.201862 0.403725 0.000000 Mg\n0.799202 0.598403 -0.000000 Mg\n0.000218 0.599580 -0.000000 Mg\n0.599362 0.599581 0.000000 Mg\n0.399654 0.600347 -0.000000 Mg\n0.200694 0.600347 -0.000000 Mg\n0.793006 0.796497 -0.000000 Mg\n0.003491 0.796497 0.000000 Mg\n0.201862 0.798137 0.000000 Mg\n0.596275 0.798138 -0.000000 Mg\n0.399654 0.799306 -0.000000 Mg\n0.203503 0.996510 -0.000000 Mg\n0.793006 0.996510 -0.000000 Mg\n0.599362 0.999781 0.000000 Mg\n0.400420 0.999781 0.000000 Mg\n0.868483 0.131516 0.164291 Mg\n0.263033 0.131517 0.164291 Mg\n0.868483 0.736967 0.164291 Mg\n0.666667 0.333333 0.166094 Mg\n0.667474 0.132885 0.166485 Mg\n0.465410 0.132885 0.166485 Mg\n0.465410 0.332526 0.166485 Mg\n0.867115 0.332526 0.166485 Mg\n0.667474 0.534590 0.166485 Mg\n0.867115 0.534590 0.166485 Mg\n0.466634 0.533366 0.167371 Mg\n0.066733 0.533367 0.167371 Mg\n0.466634 0.933267 0.167371 Mg\n0.267205 0.534411 0.167405 Mg\n0.267205 0.732794 0.167405 Mg\n0.465589 0.732795 0.167405 Mg\n0.068149 0.336170 0.167876 Mg\n0.268019 0.336170 0.167876 Mg\n0.663830 0.731980 0.167876 Mg\n0.068149 0.731980 0.167876 Mg\n0.268019 0.931850 0.167876 Mg\n0.663830 0.931851 0.167876 Mg\n0.068616 0.137232 0.171233 Mg\n0.068616 0.931384 0.171233 Mg\n0.862768 0.931384 0.171233 Mg\n0.800164 0.199836 0.332740 Mg\n0.399673 0.199836 0.332740 Mg\n0.800164 0.600327 0.332740 Mg\n0.600010 0.200020 0.332789 Mg\n0.799980 0.399990 0.332789 Mg\n0.600010 0.399990 0.332789 Mg\n0.400506 0.000184 0.333778 Mg\n0.599677 0.000184 0.333778 Mg\n0.400506 0.400323 0.333778 Mg\n0.999816 0.400324 0.333778 Mg\n0.999816 0.599493 0.333778 Mg\n0.599677 0.599494 0.333778 Mg\n0.200856 0.000135 0.333800 Mg\n0.799279 0.000136 0.333800 Mg\n0.999864 0.200720 0.333800 Mg\n0.200856 0.200721 0.333800 Mg\n0.799279 0.799144 0.333800 Mg\n0.999864 0.799144 0.333800 Mg\n0.400033 0.599967 0.333775 Mg\n0.199934 0.599968 0.333775 Mg\n0.400033 0.800067 0.333775 Mg\n0.200231 0.400462 0.334182 Mg\n0.200231 0.799769 0.334182 Mg\n0.599538 0.799769 0.334182 Mg\n0.000000 -0.000000 0.334610 Mg\n0.866433 0.133567 0.500000 Mg\n0.267134 0.133567 0.500000 Mg\n0.066783 0.133565 0.500000 Mg\n0.467093 0.134284 0.500000 Mg\n0.667191 0.134284 0.500000 Mg\n0.467093 0.332809 0.500000 Mg\n0.865716 0.332809 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266793 0.333643 0.500000 Mg\n0.066850 0.333643 0.500000 Mg\n0.667191 0.532906 0.500000 Mg\n0.865716 0.532907 0.500000 Mg\n0.466970 0.533030 0.500000 Mg\n0.066060 0.533030 0.500000 Mg\n0.266768 0.533536 0.500000 Mg\n0.866433 0.732867 0.500000 Mg\n0.066850 0.733207 0.500000 Mg\n0.666357 0.733207 0.500000 Mg\n0.266768 0.733232 0.500000 Mg\n0.466464 0.733232 0.500000 Mg\n0.066783 0.933217 0.500000 Mg\n0.866435 0.933217 0.500000 Mg\n0.266793 0.933149 0.500000 Mg\n0.666357 0.933149 0.500000 Mg\n0.466970 0.933939 0.500000 Mg\n0.000000 -0.000000 0.665389 Mg\n0.200231 0.400462 0.665818 Mg\n0.200231 0.799769 0.665818 Mg\n0.599538 0.799769 0.665818 Mg\n0.400033 0.599967 0.666225 Mg\n0.199934 0.599968 0.666225 Mg\n0.400033 0.800067 0.666225 Mg\n0.200856 0.000135 0.666200 Mg\n0.799279 0.000136 0.666200 Mg\n0.999864 0.200720 0.666200 Mg\n0.200856 0.200721 0.666200 Mg\n0.799279 0.799144 0.666200 Mg\n0.999864 0.799144 0.666200 Mg\n0.400506 0.000184 0.666223 Mg\n0.599677 0.000184 0.666223 Mg\n0.400506 0.400323 0.666223 Mg\n0.999816 0.400324 0.666223 Mg\n0.999816 0.599493 0.666223 Mg\n0.599677 0.599494 0.666223 Mg\n0.600010 0.200020 0.667211 Mg\n0.799980 0.399990 0.667211 Mg\n0.600010 0.399990 0.667211 Mg\n0.800164 0.199836 0.667259 Mg\n0.399673 0.199836 0.667259 Mg\n0.800164 0.600327 0.667259 Mg\n0.068616 0.137232 0.828767 Mg\n0.068616 0.931384 0.828767 Mg\n0.862768 0.931384 0.828767 Mg\n0.068149 0.336170 0.832125 Mg\n0.268019 0.336170 0.832125 Mg\n0.663830 0.731980 0.832125 Mg\n0.068149 0.731980 0.832125 Mg\n0.268019 0.931850 0.832125 Mg\n0.663830 0.931851 0.832125 Mg\n0.267205 0.534411 0.832595 Mg\n0.267205 0.732794 0.832595 Mg\n0.465589 0.732795 0.832595 Mg\n0.466634 0.533366 0.832630 Mg\n0.066733 0.533367 0.832630 Mg\n0.466634 0.933267 0.832630 Mg\n0.667474 0.132885 0.833515 Mg\n0.465410 0.132885 0.833515 Mg\n0.465410 0.332526 0.833515 Mg\n0.867115 0.332526 0.833515 Mg\n0.667474 0.534590 0.833515 Mg\n0.867115 0.534590 0.833515 Mg\n0.666667 0.333333 0.833906 Mg\n0.868483 0.131516 0.835709 Mg\n0.263033 0.131517 0.835709 Mg\n0.868483 0.736967 0.835709 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pr",
"Mg"
],
"chemical_system": "Mg-Pr",
"density": 1.8103102063397458,
"density_atomic": 0.04346459741995506,
"volume": 3451.084535551994,
"volume_molar": 13.85527789850222,
"formula_full": "Pr1 Mg149",
"formula_reduced": "PrMg149",
"formula_anonymous": "AB149",
"energy": -246.79825056,
"energy_per_atom": -1.6453216704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.79825056,
"band_gap": 0.1735999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.988000Z",
"spacegroup": 187
},
{
"id": "mp-1185631",
"created_at": "2022-09-04T14:48:00.694078Z",
"structure_string": "Mg149 Sc1\n1.0\n13.807908 -7.972003 0.000000\n0.000000 15.944007 0.000000\n0.000000 0.000000 15.587415\nMg Sc\n149 1\ndirect\n0.600711 0.999991 0.000000 Mg\n0.399281 0.999991 0.000000 Mg\n0.599852 0.199702 0.000000 Mg\n0.001495 0.200645 0.000000 Mg\n0.199151 0.200645 0.000000 Mg\n0.799677 0.200323 0.000000 Mg\n0.400645 0.200323 0.000000 Mg\n0.000009 0.399290 0.000000 Mg\n0.399281 0.399290 0.000000 Mg\n0.800298 0.400149 0.000000 Mg\n0.599852 0.400149 0.000000 Mg\n0.200647 0.401296 0.000000 Mg\n0.799677 0.599355 0.000000 Mg\n0.399942 0.600057 0.000000 Mg\n0.200116 0.600057 0.000000 Mg\n0.600711 0.600720 0.000000 Mg\n0.000009 0.600720 0.000000 Mg\n0.200647 0.799352 0.000000 Mg\n0.598704 0.799352 0.000000 Mg\n0.399942 0.799884 0.000000 Mg\n0.001495 0.800849 0.000000 Mg\n0.799355 0.800849 0.000000 Mg\n0.799355 0.998505 0.000000 Mg\n0.199151 0.998506 0.000000 Mg\n0.265311 0.132656 0.165445 Mg\n0.867344 0.132656 0.165445 Mg\n0.867344 0.734689 0.165445 Mg\n0.066627 0.133253 0.166551 Mg\n0.866746 0.933374 0.166551 Mg\n0.066627 0.933374 0.166551 Mg\n0.666667 0.333333 0.166197 Mg\n0.667103 0.133074 0.166531 Mg\n0.465971 0.133074 0.166531 Mg\n0.465971 0.332897 0.166531 Mg\n0.866926 0.332897 0.166531 Mg\n0.667103 0.534029 0.166531 Mg\n0.866926 0.534029 0.166531 Mg\n0.466698 0.533302 0.166777 Mg\n0.066605 0.533302 0.166777 Mg\n0.466698 0.933396 0.166777 Mg\n0.266916 0.334357 0.167038 Mg\n0.067441 0.334357 0.167038 Mg\n0.665643 0.733084 0.167038 Mg\n0.067441 0.733084 0.167038 Mg\n0.665643 0.932559 0.167038 Mg\n0.266916 0.932559 0.167038 Mg\n0.266899 0.533797 0.167028 Mg\n0.266899 0.733101 0.167028 Mg\n0.466203 0.733101 0.167028 Mg\n0.199898 0.999868 0.332821 Mg\n0.799970 0.999869 0.332821 Mg\n0.000132 0.200030 0.332821 Mg\n0.199898 0.200030 0.332821 Mg\n0.799970 0.800102 0.332821 Mg\n0.000132 0.800102 0.332821 Mg\n0.599948 0.199897 0.332951 Mg\n0.800103 0.400051 0.332951 Mg\n0.599948 0.400051 0.332951 Mg\n0.399694 0.199848 0.333170 Mg\n0.800152 0.199848 0.333170 Mg\n0.800152 0.600306 0.333170 Mg\n0.600011 0.000082 0.333420 Mg\n0.400072 0.000083 0.333420 Mg\n0.999917 0.399989 0.333420 Mg\n0.400072 0.399989 0.333420 Mg\n0.999917 0.599928 0.333420 Mg\n0.600011 0.599929 0.333420 Mg\n0.400068 0.599932 0.333583 Mg\n0.199864 0.599932 0.333583 Mg\n0.400068 0.800135 0.333583 Mg\n0.200142 0.400285 0.333833 Mg\n0.200142 0.799858 0.333833 Mg\n0.599714 0.799858 0.333833 Mg\n0.000000 0.000000 0.334159 Mg\n0.266583 0.133292 0.500000 Mg\n0.866708 0.133292 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.667006 0.133914 0.500000 Mg\n0.466908 0.133914 0.500000 Mg\n0.466908 0.332993 0.500000 Mg\n0.866086 0.332993 0.500000 Mg\n0.066493 0.333089 0.500000 Mg\n0.266596 0.333089 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866086 0.533093 0.500000 Mg\n0.667006 0.533093 0.500000 Mg\n0.466994 0.533006 0.500000 Mg\n0.066011 0.533006 0.500000 Mg\n0.266622 0.533246 0.500000 Mg\n0.066493 0.733404 0.500000 Mg\n0.666911 0.733404 0.500000 Mg\n0.266622 0.733378 0.500000 Mg\n0.466755 0.733378 0.500000 Mg\n0.866708 0.733417 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.866603 0.933301 0.500000 Mg\n0.266596 0.933507 0.500000 Mg\n0.666911 0.933507 0.500000 Mg\n0.466994 0.933989 0.500000 Mg\n0.000000 0.000000 0.665841 Mg\n0.200142 0.400285 0.666168 Mg\n0.200142 0.799858 0.666168 Mg\n0.599714 0.799858 0.666168 Mg\n0.400068 0.599932 0.666417 Mg\n0.199864 0.599932 0.666417 Mg\n0.400068 0.800135 0.666417 Mg\n0.600011 0.000082 0.666580 Mg\n0.400072 0.000083 0.666580 Mg\n0.999917 0.399989 0.666580 Mg\n0.400072 0.399989 0.666580 Mg\n0.999917 0.599928 0.666580 Mg\n0.600011 0.599929 0.666580 Mg\n0.399694 0.199848 0.666830 Mg\n0.800152 0.199848 0.666830 Mg\n0.800152 0.600306 0.666830 Mg\n0.599948 0.199897 0.667048 Mg\n0.800103 0.400051 0.667048 Mg\n0.599948 0.400051 0.667048 Mg\n0.199898 0.999868 0.667179 Mg\n0.799970 0.999869 0.667179 Mg\n0.000132 0.200030 0.667179 Mg\n0.199898 0.200030 0.667179 Mg\n0.799970 0.800102 0.667179 Mg\n0.000132 0.800102 0.667179 Mg\n0.266899 0.533797 0.832972 Mg\n0.266899 0.733101 0.832972 Mg\n0.466203 0.733101 0.832972 Mg\n0.266916 0.334357 0.832962 Mg\n0.067441 0.334357 0.832962 Mg\n0.665643 0.733084 0.832962 Mg\n0.067441 0.733084 0.832962 Mg\n0.665643 0.932559 0.832962 Mg\n0.266916 0.932559 0.832962 Mg\n0.466698 0.533302 0.833223 Mg\n0.066605 0.533302 0.833223 Mg\n0.466698 0.933396 0.833223 Mg\n0.667103 0.133074 0.833469 Mg\n0.465971 0.133074 0.833469 Mg\n0.465971 0.332897 0.833469 Mg\n0.866926 0.332897 0.833469 Mg\n0.667103 0.534029 0.833469 Mg\n0.866926 0.534029 0.833469 Mg\n0.666667 0.333333 0.833803 Mg\n0.066627 0.133253 0.833448 Mg\n0.866746 0.933374 0.833448 Mg\n0.066627 0.933374 0.833448 Mg\n0.265311 0.132656 0.834555 Mg\n0.867344 0.132656 0.834555 Mg\n0.867344 0.734689 0.834555 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 1.7741469558290213,
"density_atomic": 0.043711106438133376,
"volume": 3431.6221258847077,
"volume_molar": 13.777140984805431,
"formula_full": "Mg149 Sc1",
"formula_reduced": "Mg149Sc",
"formula_anonymous": "AB149",
"energy": -248.70402499,
"energy_per_atom": -1.6580268332666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.70402499,
"band_gap": 0.2763999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.103000Z",
"spacegroup": 187
},
{
"id": "mp-1187791",
"created_at": "2022-09-04T14:47:15.356986Z",
"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
"formula_reduced": "SmMg149",
"formula_anonymous": "AB149",
"energy": -246.89239843,
"energy_per_atom": -1.6459493228666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89239843,
"band_gap": 0.2118999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
},
{
"id": "mp-1185593",
"created_at": "2022-09-04T14:47:24.535824Z",
"structure_string": "Mg149 P1\n1.0\n13.813663 -7.975325 0.000000\n0.000000 15.950651 0.000000\n0.000000 0.000000 15.589478\nMg P\n149 1\ndirect\n0.804473 0.001815 0.000000 Mg\n0.197341 0.001815 0.000000 Mg\n0.998186 0.195527 0.000000 Mg\n0.197341 0.195527 0.000000 Mg\n0.800666 0.199334 0.000000 Mg\n0.398667 0.199334 0.000000 Mg\n0.600108 0.200216 0.000000 Mg\n0.198705 0.397410 0.000000 Mg\n0.399523 0.399720 0.000000 Mg\n0.000197 0.399720 0.000000 Mg\n0.799784 0.399891 0.000000 Mg\n0.600108 0.399891 0.000000 Mg\n0.399930 0.600070 0.000000 Mg\n0.200142 0.600071 0.000000 Mg\n0.000197 0.600477 0.000000 Mg\n0.600280 0.600478 0.000000 Mg\n0.800666 0.601333 0.000000 Mg\n0.399930 0.799858 0.000000 Mg\n0.602591 0.801296 0.000000 Mg\n0.198705 0.801296 0.000000 Mg\n0.804473 0.802659 0.000000 Mg\n0.998186 0.802659 0.000000 Mg\n0.399523 0.999803 0.000000 Mg\n0.600280 0.999803 0.000000 Mg\n0.064902 0.129806 0.163266 Mg\n0.064902 0.935097 0.163266 Mg\n0.870194 0.935098 0.163266 Mg\n0.265623 0.331546 0.165386 Mg\n0.065923 0.331546 0.165386 Mg\n0.065923 0.734377 0.165386 Mg\n0.668454 0.734377 0.165386 Mg\n0.265623 0.934077 0.165386 Mg\n0.668454 0.934077 0.165386 Mg\n0.266276 0.532551 0.165985 Mg\n0.266276 0.733724 0.165985 Mg\n0.467449 0.733724 0.165985 Mg\n0.666667 0.333333 0.166196 Mg\n0.466681 0.133456 0.166098 Mg\n0.666775 0.133456 0.166098 Mg\n0.466681 0.333225 0.166098 Mg\n0.866543 0.333225 0.166098 Mg\n0.866543 0.533319 0.166098 Mg\n0.666775 0.533319 0.166098 Mg\n0.466630 0.533370 0.165944 Mg\n0.066740 0.533370 0.165944 Mg\n0.466630 0.933260 0.165944 Mg\n0.866237 0.133763 0.167221 Mg\n0.267526 0.133763 0.167221 Mg\n0.866237 0.732474 0.167221 Mg\n0.000000 0.000000 0.331365 Mg\n0.199852 0.399703 0.332351 Mg\n0.600296 0.800148 0.332351 Mg\n0.199852 0.800148 0.332351 Mg\n0.800630 0.999743 0.333160 Mg\n0.199114 0.999743 0.333160 Mg\n0.199114 0.199370 0.333160 Mg\n0.000257 0.199370 0.333160 Mg\n0.000257 0.800886 0.333160 Mg\n0.800630 0.800886 0.333160 Mg\n0.600213 0.999855 0.332904 Mg\n0.399641 0.999855 0.332904 Mg\n0.000145 0.399786 0.332904 Mg\n0.399641 0.399786 0.332904 Mg\n0.600213 0.600359 0.332904 Mg\n0.000145 0.600359 0.332904 Mg\n0.600120 0.200238 0.332691 Mg\n0.799762 0.399880 0.332691 Mg\n0.600120 0.399881 0.332691 Mg\n0.800136 0.199864 0.332871 Mg\n0.399729 0.199864 0.332871 Mg\n0.800136 0.600271 0.332871 Mg\n0.200284 0.600142 0.332624 Mg\n0.399858 0.600142 0.332624 Mg\n0.399858 0.799716 0.332624 Mg\n0.066334 0.132669 0.500000 Mg\n0.266285 0.133142 0.500000 Mg\n0.866858 0.133142 0.500000 Mg\n0.466525 0.132976 0.500000 Mg\n0.666451 0.132976 0.500000 Mg\n0.266353 0.332923 0.500000 Mg\n0.066571 0.332924 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.867024 0.333549 0.500000 Mg\n0.466525 0.333550 0.500000 Mg\n0.666451 0.533475 0.500000 Mg\n0.867024 0.533475 0.500000 Mg\n0.266362 0.532723 0.500000 Mg\n0.066651 0.533325 0.500000 Mg\n0.466675 0.533326 0.500000 Mg\n0.467278 0.733639 0.500000 Mg\n0.266362 0.733639 0.500000 Mg\n0.866858 0.733715 0.500000 Mg\n0.667077 0.733647 0.500000 Mg\n0.066571 0.733647 0.500000 Mg\n0.466675 0.933350 0.500000 Mg\n0.266353 0.933429 0.500000 Mg\n0.667077 0.933429 0.500000 Mg\n0.066334 0.933665 0.500000 Mg\n0.867331 0.933665 0.500000 Mg\n0.200284 0.600142 0.667376 Mg\n0.399858 0.600142 0.667376 Mg\n0.399858 0.799716 0.667376 Mg\n0.800136 0.199864 0.667129 Mg\n0.399729 0.199864 0.667129 Mg\n0.800136 0.600271 0.667129 Mg\n0.600120 0.200238 0.667309 Mg\n0.799762 0.399880 0.667309 Mg\n0.600120 0.399881 0.667309 Mg\n0.600213 0.999855 0.667096 Mg\n0.399641 0.999855 0.667096 Mg\n0.000145 0.399786 0.667096 Mg\n0.399641 0.399786 0.667096 Mg\n0.600213 0.600359 0.667096 Mg\n0.000145 0.600359 0.667096 Mg\n0.800630 0.999743 0.666840 Mg\n0.199114 0.999743 0.666840 Mg\n0.199114 0.199370 0.666840 Mg\n0.000257 0.199370 0.666840 Mg\n0.000257 0.800886 0.666840 Mg\n0.800630 0.800886 0.666840 Mg\n0.199852 0.399703 0.667649 Mg\n0.600296 0.800148 0.667649 Mg\n0.199852 0.800148 0.667649 Mg\n0.000000 0.000000 0.668635 Mg\n0.866237 0.133763 0.832779 Mg\n0.267526 0.133763 0.832779 Mg\n0.866237 0.732474 0.832779 Mg\n0.466630 0.533370 0.834055 Mg\n0.066740 0.533370 0.834055 Mg\n0.466630 0.933260 0.834055 Mg\n0.466681 0.133456 0.833902 Mg\n0.666775 0.133456 0.833902 Mg\n0.466681 0.333225 0.833902 Mg\n0.866543 0.333225 0.833902 Mg\n0.866543 0.533319 0.833902 Mg\n0.666775 0.533319 0.833902 Mg\n0.666667 0.333333 0.833804 Mg\n0.266276 0.532551 0.834015 Mg\n0.266276 0.733724 0.834015 Mg\n0.467449 0.733724 0.834015 Mg\n0.265623 0.331546 0.834614 Mg\n0.065923 0.331546 0.834614 Mg\n0.065923 0.734377 0.834614 Mg\n0.668454 0.734377 0.834614 Mg\n0.265623 0.934077 0.834614 Mg\n0.668454 0.934077 0.834614 Mg\n0.064902 0.129806 0.836734 Mg\n0.064902 0.935097 0.836734 Mg\n0.870194 0.935098 0.836734 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"P"
],
"chemical_system": "Mg-P",
"density": 1.7656752098977029,
"density_atomic": 0.04366891646468234,
"volume": 3434.9375286495588,
"volume_molar": 13.790451532889453,
"formula_full": "Mg149 P1",
"formula_reduced": "Mg149P",
"formula_anonymous": "AB149",
"energy": -247.57201293,
"energy_per_atom": -1.6504800862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.57201293,
"band_gap": 0.0003000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.530000Z",
"spacegroup": 187
},
{
"id": "mp-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
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"formula_full": "Mg149 Zn1",
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"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"id": "mp-1218540",
"created_at": "2022-09-04T14:46:22.241448Z",
"structure_string": "Sr2 Ca8 Al20 Si20 O100\n1.0\n8.931339 0.000000 0.000000\n4.454867 13.421789 0.000000\n4.413247 3.239712 14.383029\nSr Ca Al Si O\n2 8 20 20 100\ndirect\n0.430271 0.250042 0.547792 Sr\n0.830312 0.250049 0.747735 Sr\n0.362594 0.749866 0.851546 Ca\n0.762735 0.749933 0.051444 Ca\n0.162766 0.749963 0.251200 Ca\n0.562791 0.749999 0.451084 Ca\n0.962688 0.749930 0.651336 Ca\n0.237256 0.250060 0.948863 Ca\n0.637119 0.250064 0.148620 Ca\n0.037703 0.250068 0.348029 Ca\n0.599354 0.501594 0.800315 Al\n0.198692 0.501847 0.600029 Al\n0.799752 0.500373 0.399579 Al\n0.400095 0.500042 0.199754 Al\n0.000326 0.500089 0.000120 Al\n0.000053 0.999640 0.499746 Al\n0.600150 0.999964 0.299763 Al\n0.200397 0.999897 0.100123 Al\n0.800600 0.998434 0.900988 Al\n0.400214 0.998132 0.700741 Al\n0.099379 0.500417 0.800282 Al\n0.499924 0.499994 0.000184 Al\n0.900425 0.500131 0.199850 Al\n0.299966 0.501747 0.398956 Al\n0.698938 0.502069 0.599196 Al\n0.299703 0.999579 0.900470 Al\n0.699934 0.999987 0.100177 Al\n0.100550 0.999870 0.299865 Al\n0.501378 0.998246 0.499690 Al\n0.900605 0.997957 0.699979 Al\n0.428608 0.370567 0.728634 Si\n0.030084 0.370620 0.525510 Si\n0.632525 0.369712 0.325614 Si\n0.231319 0.368949 0.127343 Si\n0.830839 0.369688 0.928777 Si\n0.273766 0.868590 0.624905 Si\n0.873763 0.868808 0.424885 Si\n0.473735 0.869052 0.225046 Si\n0.073646 0.868626 0.025348 Si\n0.673613 0.868498 0.825303 Si\n0.368532 0.631387 0.672759 Si\n0.968485 0.631462 0.472341 Si\n0.568722 0.631323 0.272358 Si\n0.168969 0.630901 0.072667 Si\n0.768679 0.631130 0.872812 Si\n0.524983 0.129488 0.776858 Si\n0.126603 0.129416 0.573743 Si\n0.728276 0.130341 0.373477 Si\n0.326447 0.131092 0.174905 Si\n0.926577 0.130348 0.976659 Si\n0.992567 0.107603 0.669350 O\n0.593150 0.108608 0.468667 O\n0.187962 0.113389 0.270043 O\n0.787745 0.113346 0.071304 O\n0.387333 0.112361 0.872037 O\n0.921110 0.613290 0.784645 O\n0.520528 0.613776 0.584561 O\n0.121123 0.613783 0.384406 O\n0.721708 0.613482 0.184460 O\n0.321423 0.613360 0.984503 O\n0.811625 0.886274 0.730089 O\n0.412171 0.886205 0.529927 O\n0.012556 0.886557 0.329845 O\n0.612150 0.886665 0.129890 O\n0.211712 0.886680 0.929997 O\n0.878708 0.392389 0.612400 O\n0.480048 0.391401 0.412129 O\n0.078721 0.386586 0.215433 O\n0.678476 0.386642 0.016659 O\n0.277244 0.387636 0.816988 O\n0.072896 0.440906 0.711453 O\n0.672826 0.440909 0.511575 O\n0.273143 0.440715 0.311521 O\n0.873309 0.440632 0.111536 O\n0.473122 0.440749 0.911493 O\n0.574339 0.939843 0.612376 O\n0.174766 0.940284 0.412108 O\n0.774404 0.940568 0.212187 O\n0.374559 0.940272 0.012456 O\n0.974260 0.939792 0.812472 O\n0.726185 0.560147 0.688385 O\n0.326210 0.560142 0.488302 O\n0.927085 0.559654 0.288206 O\n0.526920 0.559389 0.088418 O\n0.126826 0.559716 0.888552 O\n0.225646 0.059113 0.787795 O\n0.825580 0.059136 0.587921 O\n0.425753 0.059344 0.387783 O\n0.025857 0.059399 0.187761 O\n0.625781 0.059268 0.987761 O\n0.255232 0.750017 0.647684 O\n0.855396 0.750173 0.447718 O\n0.455337 0.750269 0.247664 O\n0.055583 0.749830 0.047643 O\n0.655564 0.749905 0.847591 O\n0.535920 0.249961 0.751911 O\n0.135015 0.249967 0.553494 O\n0.742897 0.249962 0.352971 O\n0.344831 0.249954 0.152285 O\n0.943766 0.249961 0.951726 O\n0.565990 0.432553 0.714187 O\n0.167224 0.432530 0.512428 O\n0.766825 0.433597 0.312209 O\n0.364723 0.433781 0.113128 O\n0.965647 0.433636 0.914022 O\n0.088251 0.932572 0.612759 O\n0.688216 0.932549 0.412780 O\n0.288073 0.933754 0.213370 O\n0.887549 0.932557 0.014366 O\n0.487488 0.932657 0.814348 O\n0.233533 0.567367 0.687374 O\n0.834283 0.567489 0.485750 O\n0.434202 0.567564 0.285767 O\n0.035043 0.566301 0.086832 O\n0.633559 0.567441 0.887381 O\n0.712110 0.067387 0.787206 O\n0.313202 0.067444 0.585420 O\n0.913722 0.066341 0.385631 O\n0.511749 0.066170 0.186632 O\n0.112500 0.066344 0.987473 O\n0.766229 0.388577 0.834484 O\n0.365168 0.389324 0.633936 O\n0.967702 0.384948 0.431355 O\n0.568303 0.384305 0.231996 O\n0.167385 0.384311 0.033158 O\n0.924813 0.884538 0.513033 O\n0.525054 0.884432 0.313160 O\n0.125447 0.884312 0.113192 O\n0.725202 0.884023 0.913233 O\n0.324731 0.884117 0.713114 O\n0.032112 0.615840 0.566760 O\n0.632284 0.615526 0.366820 O\n0.232588 0.615584 0.166901 O\n0.832928 0.615698 0.966920 O\n0.432327 0.616010 0.766881 O\n0.877028 0.111405 0.889948 O\n0.476597 0.110669 0.689693 O\n0.075645 0.115028 0.485332 O\n0.675772 0.115669 0.285706 O\n0.274821 0.115670 0.086897 O\n0.692792 0.749911 0.636019 O\n0.292824 0.749937 0.435986 O\n0.892784 0.749880 0.235965 O\n0.492738 0.749960 0.035985 O\n0.092826 0.749876 0.835996 O\n0.118391 0.250091 0.764562 O\n0.718085 0.250081 0.565624 O\n0.306957 0.250068 0.364864 O\n0.907291 0.250090 0.164129 O\n0.507378 0.250100 0.963806 O\n",
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"elements": [
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"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Sr",
"density": 3.079172806532128,
"density_atomic": 0.08699893214458196,
"volume": 1724.1590937083884,
"volume_molar": 6.92208583663063,
"formula_full": "Sr2 Ca8 Al20 Si20 O100",
"formula_reduced": "SrCa4Al10(SiO5)10",
"formula_anonymous": "AB4C10D10E50",
"energy": -1092.69894385,
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"updated_at": "2021-11-28T01:37:32.232000Z",
"spacegroup": 1
},
{
"id": "mp-1185591",
"created_at": "2022-09-04T14:46:26.855553Z",
"structure_string": "Mg149 Ag1\n1.0\n13.759984 -7.944334 -0.000000\n0.000000 15.888669 0.000000\n0.000000 0.000000 15.596628\nMg Ag\n149 1\ndirect\n0.804335 0.000995 -0.000000 Mg\n0.196661 0.000995 -0.000000 Mg\n0.999005 0.195665 0.000000 Mg\n0.196661 0.195665 0.000000 Mg\n0.398821 0.199410 0.000000 Mg\n0.800589 0.199411 0.000000 Mg\n0.599861 0.199723 -0.000000 Mg\n0.199193 0.398388 0.000000 Mg\n0.000039 0.399281 -0.000000 Mg\n0.399242 0.399281 0.000000 Mg\n0.599861 0.400139 0.000000 Mg\n0.800277 0.400139 0.000000 Mg\n0.400079 0.599921 -0.000000 Mg\n0.199841 0.599921 -0.000000 Mg\n0.000039 0.600759 0.000000 Mg\n0.600719 0.600759 0.000000 Mg\n0.800589 0.601179 0.000000 Mg\n0.400079 0.800158 -0.000000 Mg\n0.601611 0.800806 0.000000 Mg\n0.199193 0.800806 -0.000000 Mg\n0.999005 0.803340 0.000000 Mg\n0.804335 0.803340 -0.000000 Mg\n0.600719 0.999961 0.000000 Mg\n0.399242 0.999961 0.000000 Mg\n0.065468 0.130936 0.163331 Mg\n0.869064 0.934532 0.163331 Mg\n0.065468 0.934532 0.163331 Mg\n0.066309 0.332095 0.166123 Mg\n0.265786 0.332095 0.166123 Mg\n0.066309 0.734214 0.166123 Mg\n0.667905 0.734214 0.166123 Mg\n0.265786 0.933691 0.166123 Mg\n0.667905 0.933692 0.166123 Mg\n0.066652 0.533325 0.166478 Mg\n0.466675 0.533325 0.166478 Mg\n0.466675 0.933348 0.166478 Mg\n0.466938 0.133443 0.166576 Mg\n0.666504 0.133443 0.166576 Mg\n0.466938 0.333495 0.166576 Mg\n0.866557 0.333495 0.166576 Mg\n0.666504 0.533061 0.166576 Mg\n0.866557 0.533061 0.166576 Mg\n0.266435 0.532869 0.166509 Mg\n0.467130 0.733565 0.166509 Mg\n0.266435 0.733565 0.166509 Mg\n0.666667 0.333333 0.166606 Mg\n0.267587 0.133793 0.167245 Mg\n0.866207 0.133793 0.167245 Mg\n0.866207 0.732413 0.167245 Mg\n0.000000 0.000000 0.332057 Mg\n0.800367 0.999810 0.332649 Mg\n0.199442 0.999810 0.332649 Mg\n0.199442 0.199632 0.332649 Mg\n0.000190 0.199632 0.332649 Mg\n0.800367 0.800557 0.332649 Mg\n0.000190 0.800558 0.332649 Mg\n0.600236 0.000002 0.333103 Mg\n0.399767 0.000002 0.333103 Mg\n0.399767 0.399764 0.333103 Mg\n-0.000002 0.399764 0.333103 Mg\n-0.000002 0.600234 0.333103 Mg\n0.600236 0.600234 0.333103 Mg\n0.199972 0.399942 0.333204 Mg\n0.600057 0.800029 0.333204 Mg\n0.199972 0.800029 0.333204 Mg\n0.599962 0.199925 0.333343 Mg\n0.599962 0.400038 0.333343 Mg\n0.800075 0.400038 0.333343 Mg\n0.399934 0.199967 0.333454 Mg\n0.800033 0.199968 0.333454 Mg\n0.800033 0.600066 0.333454 Mg\n0.400016 0.599984 0.333424 Mg\n0.199968 0.599984 0.333424 Mg\n0.400016 0.800032 0.333424 Mg\n0.066632 0.133264 0.500000 Mg\n0.266553 0.133277 0.500000 Mg\n0.866723 0.133277 0.500000 Mg\n0.466847 0.133430 0.500000 Mg\n0.666584 0.133430 0.500000 Mg\n0.066501 0.333130 0.500000 Mg\n0.266630 0.333131 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466847 0.333416 0.500000 Mg\n0.866570 0.333416 0.500000 Mg\n0.666584 0.533152 0.500000 Mg\n0.866570 0.533152 0.500000 Mg\n0.066538 0.533268 0.500000 Mg\n0.466731 0.533268 0.500000 Mg\n0.266605 0.533210 0.500000 Mg\n0.066501 0.733370 0.500000 Mg\n0.666870 0.733371 0.500000 Mg\n0.266605 0.733395 0.500000 Mg\n0.466790 0.733395 0.500000 Mg\n0.866723 0.733447 0.500000 Mg\n0.066632 0.933368 0.500000 Mg\n0.866735 0.933368 0.500000 Mg\n0.466731 0.933461 0.500000 Mg\n0.266630 0.933499 0.500000 Mg\n0.666870 0.933499 0.500000 Mg\n0.400016 0.599984 0.666576 Mg\n0.199968 0.599984 0.666576 Mg\n0.400016 0.800032 0.666576 Mg\n0.399934 0.199967 0.666546 Mg\n0.800033 0.199968 0.666546 Mg\n0.800033 0.600066 0.666546 Mg\n0.599962 0.199925 0.666657 Mg\n0.599962 0.400038 0.666657 Mg\n0.800075 0.400038 0.666657 Mg\n0.199972 0.399942 0.666796 Mg\n0.600057 0.800029 0.666796 Mg\n0.199972 0.800029 0.666796 Mg\n0.600236 0.000002 0.666897 Mg\n0.399767 0.000002 0.666897 Mg\n0.399767 0.399764 0.666897 Mg\n-0.000002 0.399764 0.666897 Mg\n-0.000002 0.600234 0.666897 Mg\n0.600236 0.600234 0.666897 Mg\n0.800367 0.999810 0.667351 Mg\n0.199442 0.999810 0.667351 Mg\n0.199442 0.199632 0.667351 Mg\n0.000190 0.199632 0.667351 Mg\n0.800367 0.800557 0.667351 Mg\n0.000190 0.800558 0.667351 Mg\n0.000000 0.000000 0.667942 Mg\n0.267587 0.133793 0.832755 Mg\n0.866207 0.133793 0.832755 Mg\n0.866207 0.732413 0.832755 Mg\n0.666667 0.333333 0.833394 Mg\n0.266435 0.532869 0.833491 Mg\n0.467130 0.733565 0.833491 Mg\n0.266435 0.733565 0.833491 Mg\n0.466938 0.133443 0.833424 Mg\n0.666504 0.133443 0.833424 Mg\n0.466938 0.333495 0.833424 Mg\n0.866557 0.333495 0.833424 Mg\n0.666504 0.533061 0.833424 Mg\n0.866557 0.533061 0.833424 Mg\n0.066652 0.533325 0.833522 Mg\n0.466675 0.533325 0.833522 Mg\n0.466675 0.933348 0.833522 Mg\n0.066309 0.332095 0.833877 Mg\n0.265786 0.332095 0.833877 Mg\n0.066309 0.734214 0.833877 Mg\n0.667905 0.734214 0.833877 Mg\n0.265786 0.933691 0.833877 Mg\n0.667905 0.933692 0.833877 Mg\n0.065468 0.130936 0.836668 Mg\n0.869064 0.934532 0.836668 Mg\n0.065468 0.934532 0.836668 Mg\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 1.8161085182511623,
"density_atomic": 0.04399011513483129,
"volume": 3409.8569540053395,
"volume_molar": 13.689759032323332,
"formula_full": "Mg149 Ag1",
"formula_reduced": "Mg149Ag",
"formula_anonymous": "AB149",
"energy": -245.61912674,
"energy_per_atom": -1.6374608449333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.61912674,
"band_gap": 0.5664000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.975000Z",
"spacegroup": 187
},
{
"id": "mp-1185589",
"created_at": "2022-09-04T14:46:26.807921Z",
"structure_string": "Mg149 Nb1\n1.0\n13.802107 -7.968792 0.000005\n-0.000121 15.937375 -0.000006\n0.000003 -0.000006 15.603437\nMg Nb\n149 1\ndirect\n0.602506 0.000371 0.000001 Mg\n0.397864 0.000370 0.000000 Mg\n0.194419 0.194555 0.000001 Mg\n0.000131 0.194552 0.999998 Mg\n0.599727 0.199455 0.999998 Mg\n0.399877 0.199935 1.000000 Mg\n0.800059 0.199937 0.999999 Mg\n0.397864 0.397492 0.999999 Mg\n0.999628 0.397490 0.999999 Mg\n0.199675 0.399350 0.999999 Mg\n0.800546 0.400276 0.999996 Mg\n0.599726 0.400274 -0.000001 Mg\n0.199772 0.599886 0.000001 Mg\n0.400111 0.599887 0.000002 Mg\n0.800065 0.600126 0.000001 Mg\n0.602508 0.602136 0.000000 Mg\n0.999630 0.602135 0.000000 Mg\n0.199677 0.800326 -0.000000 Mg\n0.600649 0.800326 0.999999 Mg\n0.400111 0.800226 0.000000 Mg\n0.000136 0.805583 0.000002 Mg\n0.805450 0.805581 -0.000002 Mg\n0.194421 0.999868 0.000001 Mg\n0.805451 0.999868 0.000001 Mg\n0.064962 0.129921 0.161632 Mg\n0.870080 0.935041 0.161633 Mg\n0.064960 0.935040 0.161633 Mg\n0.266963 0.133482 0.165891 Mg\n0.866518 0.133480 0.165888 Mg\n0.866524 0.733043 0.165891 Mg\n0.066604 0.533303 0.166382 Mg\n0.466697 0.533304 0.166382 Mg\n0.466696 0.933393 0.166382 Mg\n0.266089 0.333196 0.166433 Mg\n0.067110 0.333201 0.166433 Mg\n0.666799 0.733908 0.166432 Mg\n0.067112 0.733912 0.166433 Mg\n0.666797 0.932887 0.166431 Mg\n0.266089 0.932891 0.166432 Mg\n0.666667 0.333334 0.166448 Mg\n0.666909 0.133320 0.166714 Mg\n0.466414 0.133321 0.166712 Mg\n0.466415 0.333093 0.166712 Mg\n0.866680 0.333092 0.166714 Mg\n0.866682 0.533589 0.166714 Mg\n0.666907 0.533590 0.166715 Mg\n0.266814 0.533630 0.166810 Mg\n0.466373 0.733188 0.166808 Mg\n0.266814 0.733187 0.166809 Mg\n0.199202 0.199503 0.331488 Mg\n0.000297 0.199503 0.331489 Mg\n0.000297 0.800795 0.331489 Mg\n0.800498 0.800795 0.331490 Mg\n0.199206 0.999706 0.331488 Mg\n0.800497 0.999701 0.331485 Mg\n0.600271 0.999961 0.333088 Mg\n0.399690 0.999962 0.333089 Mg\n0.000038 0.399730 0.333087 Mg\n0.399694 0.399728 0.333090 Mg\n0.600272 0.600310 0.333090 Mg\n0.000037 0.600307 0.333089 Mg\n0.599893 0.199788 0.333153 Mg\n0.599895 0.400107 0.333152 Mg\n0.800210 0.400105 0.333154 Mg\n0.999999 -0.000002 0.333581 Mg\n0.399797 0.199899 0.333465 Mg\n0.800103 0.199899 0.333468 Mg\n0.800102 0.600199 0.333470 Mg\n0.200150 0.400303 0.333716 Mg\n0.599697 0.799850 0.333719 Mg\n0.200152 0.799851 0.333717 Mg\n0.400022 0.599978 0.333581 Mg\n0.199958 0.599978 0.333582 Mg\n0.400019 0.800041 0.333581 Mg\n0.266274 0.133139 0.500001 Mg\n0.866864 0.133134 0.500000 Mg\n0.066654 0.133318 0.499999 Mg\n0.466926 0.133991 0.500002 Mg\n0.667064 0.133992 0.500000 Mg\n0.266511 0.332843 0.500000 Mg\n0.066328 0.332838 0.500000 Mg\n0.466927 0.332935 0.499999 Mg\n0.866009 0.332937 0.500001 Mg\n0.666667 0.333331 0.500000 Mg\n0.667064 0.533071 0.500001 Mg\n0.866013 0.533073 0.500002 Mg\n0.467188 0.532812 0.500002 Mg\n0.065623 0.532813 0.499999 Mg\n0.266469 0.532933 0.499999 Mg\n0.066331 0.733491 0.499999 Mg\n0.667160 0.733487 0.500000 Mg\n0.467069 0.733533 0.500002 Mg\n0.266464 0.733534 0.500001 Mg\n0.866865 0.733731 0.500001 Mg\n0.866685 0.933343 0.500003 Mg\n0.066660 0.933339 0.500000 Mg\n0.266510 0.933672 0.500001 Mg\n0.667160 0.933668 0.499999 Mg\n0.467187 0.934377 0.500001 Mg\n0.400019 0.599975 0.666420 Mg\n0.199958 0.599980 0.666420 Mg\n0.400022 0.800043 0.666417 Mg\n0.200153 0.400303 0.666282 Mg\n0.599696 0.799850 0.666283 Mg\n0.200153 0.799849 0.666286 Mg\n0.399794 0.199898 0.666531 Mg\n0.800103 0.199902 0.666532 Mg\n0.800102 0.600200 0.666532 Mg\n0.999999 0.999998 0.666415 Mg\n0.599893 0.199787 0.666844 Mg\n0.599896 0.400106 0.666845 Mg\n0.800212 0.400107 0.666846 Mg\n0.600272 0.999964 0.666911 Mg\n0.399694 0.999965 0.666911 Mg\n0.000035 0.399726 0.666910 Mg\n0.399695 0.399732 0.666911 Mg\n0.600270 0.600306 0.666910 Mg\n0.000036 0.600305 0.666913 Mg\n0.199205 0.199500 0.668509 Mg\n0.000297 0.199500 0.668514 Mg\n0.000294 0.800796 0.668511 Mg\n0.800497 0.800793 0.668512 Mg\n0.199208 0.999706 0.668512 Mg\n0.800496 0.999703 0.668511 Mg\n0.266817 0.533630 0.833190 Mg\n0.466372 0.733186 0.833191 Mg\n0.266813 0.733186 0.833191 Mg\n0.666906 0.133317 0.833287 Mg\n0.466412 0.133319 0.833286 Mg\n0.466414 0.333095 0.833288 Mg\n0.866682 0.333097 0.833286 Mg\n0.866683 0.533590 0.833284 Mg\n0.666907 0.533587 0.833285 Mg\n0.666667 0.333333 0.833553 Mg\n0.266091 0.333199 0.833568 Mg\n0.067110 0.333204 0.833570 Mg\n0.666798 0.733909 0.833566 Mg\n0.067108 0.733905 0.833566 Mg\n0.666797 0.932890 0.833565 Mg\n0.266093 0.932889 0.833568 Mg\n0.066606 0.533304 0.833618 Mg\n0.466695 0.533300 0.833618 Mg\n0.466695 0.933393 0.833619 Mg\n0.266960 0.133482 0.834108 Mg\n0.866519 0.133478 0.834107 Mg\n0.866521 0.733040 0.834106 Mg\n0.064961 0.129920 0.838364 Mg\n0.870080 0.935041 0.838366 Mg\n0.064964 0.935044 0.838366 Mg\n0.999985 0.999990 0.000006 Nb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb",
"density": 1.7970143029644023,
"density_atomic": 0.04370294558908179,
"volume": 3432.262928233244,
"volume_molar": 13.779713652766915,
"formula_full": "Mg149 Nb1",
"formula_reduced": "Mg149Nb",
"formula_anonymous": "AB149",
"energy": -251.01078095,
"energy_per_atom": -1.6734052063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.01078095,
"band_gap": 0.1198999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.3354901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.140000Z",
"spacegroup": 187
}
]
}