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{
"id": "mp-1185556",
"created_at": "2022-09-04T14:44:21.549985Z",
"structure_string": "Mg149 H1\n1.0\n13.810616 -7.973567 0.000000\n0.000000 15.947135 -0.000000\n0.000000 0.000000 15.645156\nMg H\n149 1\ndirect\n0.804267 0.000787 -0.000000 Mg\n0.196520 0.000787 -0.000000 Mg\n0.196520 0.195732 -0.000000 Mg\n0.999213 0.195733 -0.000000 Mg\n0.399072 0.199536 -0.000000 Mg\n0.800464 0.199536 -0.000000 Mg\n0.599948 0.199896 -0.000000 Mg\n0.199351 0.398703 -0.000000 Mg\n0.000242 0.399642 -0.000000 Mg\n0.399400 0.399643 -0.000000 Mg\n0.800104 0.400052 -0.000000 Mg\n0.599948 0.400052 -0.000000 Mg\n0.200181 0.600090 -0.000000 Mg\n0.399909 0.600090 -0.000000 Mg\n0.000242 0.600599 -0.000000 Mg\n0.600357 0.600600 -0.000000 Mg\n0.800464 0.600929 -0.000000 Mg\n0.399909 0.799819 -0.000000 Mg\n0.601298 0.800649 -0.000000 Mg\n0.199351 0.800649 -0.000000 Mg\n0.804267 0.803480 -0.000000 Mg\n0.999213 0.803481 -0.000000 Mg\n0.600357 0.999757 -0.000000 Mg\n0.399400 0.999757 -0.000000 Mg\n0.065095 0.130188 0.162793 Mg\n0.065095 0.934905 0.162793 Mg\n0.869812 0.934905 0.162793 Mg\n0.265834 0.332446 0.166151 Mg\n0.066612 0.332446 0.166151 Mg\n0.066612 0.734165 0.166151 Mg\n0.667554 0.734165 0.166151 Mg\n0.667554 0.933388 0.166151 Mg\n0.265834 0.933388 0.166151 Mg\n0.666667 0.333333 0.166378 Mg\n0.666899 0.133117 0.166402 Mg\n0.466218 0.133118 0.166402 Mg\n0.866882 0.333100 0.166402 Mg\n0.466218 0.333101 0.166402 Mg\n0.866882 0.533782 0.166402 Mg\n0.666899 0.533782 0.166402 Mg\n0.867100 0.132900 0.166443 Mg\n0.265799 0.132900 0.166443 Mg\n0.867100 0.734201 0.166443 Mg\n0.266442 0.532883 0.166451 Mg\n0.467117 0.733558 0.166451 Mg\n0.266442 0.733559 0.166451 Mg\n0.066659 0.533330 0.166637 Mg\n0.466670 0.533330 0.166637 Mg\n0.466670 0.933340 0.166637 Mg\n0.000000 -0.000000 0.330882 Mg\n0.199526 0.999697 0.332946 Mg\n0.800172 0.999698 0.332946 Mg\n0.000303 0.199829 0.332946 Mg\n0.199526 0.199829 0.332946 Mg\n0.800172 0.800474 0.332946 Mg\n0.000303 0.800474 0.332946 Mg\n0.599994 0.199988 0.333043 Mg\n0.800012 0.400006 0.333043 Mg\n0.599994 0.400007 0.333043 Mg\n0.800203 0.199797 0.333086 Mg\n0.399595 0.199797 0.333086 Mg\n0.800203 0.600405 0.333086 Mg\n0.399923 0.999958 0.333240 Mg\n0.600036 0.999958 0.333240 Mg\n0.000042 0.399964 0.333240 Mg\n0.399923 0.399965 0.333240 Mg\n0.000042 0.600077 0.333240 Mg\n0.600036 0.600077 0.333240 Mg\n0.200002 0.400003 0.333149 Mg\n0.599997 0.799998 0.333149 Mg\n0.200002 0.799999 0.333149 Mg\n0.200035 0.600017 0.333424 Mg\n0.399982 0.600017 0.333424 Mg\n0.399982 0.799965 0.333424 Mg\n0.066413 0.132825 0.500000 Mg\n0.266613 0.133307 0.500000 Mg\n0.866693 0.133307 0.500000 Mg\n0.666701 0.133620 0.500000 Mg\n0.466919 0.133620 0.500000 Mg\n0.066553 0.333128 0.500000 Mg\n0.266575 0.333128 0.500000 Mg\n0.866379 0.333298 0.500000 Mg\n0.466919 0.333298 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666701 0.533081 0.500000 Mg\n0.866379 0.533081 0.500000 Mg\n0.066441 0.533221 0.500000 Mg\n0.466779 0.533221 0.500000 Mg\n0.266546 0.533093 0.500000 Mg\n0.866693 0.733387 0.500000 Mg\n0.066553 0.733424 0.500000 Mg\n0.666871 0.733425 0.500000 Mg\n0.466907 0.733454 0.500000 Mg\n0.266546 0.733454 0.500000 Mg\n0.666871 0.933446 0.500000 Mg\n0.266575 0.933446 0.500000 Mg\n0.867175 0.933587 0.500000 Mg\n0.066413 0.933587 0.500000 Mg\n0.466779 0.933559 0.500000 Mg\n0.200035 0.600017 0.666576 Mg\n0.399982 0.600017 0.666576 Mg\n0.399982 0.799965 0.666576 Mg\n0.200002 0.400003 0.666852 Mg\n0.599997 0.799998 0.666852 Mg\n0.200002 0.799999 0.666852 Mg\n0.399923 0.999958 0.666760 Mg\n0.600036 0.999958 0.666760 Mg\n0.000042 0.399964 0.666760 Mg\n0.399923 0.399965 0.666760 Mg\n0.000042 0.600077 0.666760 Mg\n0.600036 0.600077 0.666760 Mg\n0.800203 0.199797 0.666914 Mg\n0.399595 0.199797 0.666914 Mg\n0.800203 0.600405 0.666914 Mg\n0.599994 0.199988 0.666956 Mg\n0.800012 0.400006 0.666956 Mg\n0.599994 0.400007 0.666956 Mg\n0.199526 0.999697 0.667054 Mg\n0.800172 0.999698 0.667054 Mg\n0.000303 0.199829 0.667054 Mg\n0.199526 0.199829 0.667054 Mg\n0.800172 0.800474 0.667054 Mg\n0.000303 0.800474 0.667054 Mg\n0.000000 -0.000000 0.669118 Mg\n0.066659 0.533330 0.833363 Mg\n0.466670 0.533330 0.833363 Mg\n0.466670 0.933340 0.833363 Mg\n0.266442 0.532883 0.833549 Mg\n0.467117 0.733558 0.833549 Mg\n0.266442 0.733559 0.833549 Mg\n0.867100 0.132900 0.833557 Mg\n0.265799 0.132900 0.833557 Mg\n0.867100 0.734201 0.833557 Mg\n0.666899 0.133117 0.833598 Mg\n0.466218 0.133118 0.833598 Mg\n0.866882 0.333100 0.833598 Mg\n0.466218 0.333101 0.833598 Mg\n0.866882 0.533782 0.833598 Mg\n0.666899 0.533782 0.833598 Mg\n0.666667 0.333333 0.833622 Mg\n0.265834 0.332446 0.833849 Mg\n0.066612 0.332446 0.833849 Mg\n0.066612 0.734165 0.833849 Mg\n0.667554 0.734165 0.833849 Mg\n0.667554 0.933388 0.833849 Mg\n0.265834 0.933388 0.833849 Mg\n0.065095 0.130188 0.837207 Mg\n0.065095 0.934905 0.837207 Mg\n0.869812 0.934905 0.837207 Mg\n0.000000 -0.000000 -0.000000 H\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"H"
],
"chemical_system": "H-Mg",
"density": 1.745726606305597,
"density_atomic": 0.04353270365169663,
"volume": 3445.6853679510423,
"volume_molar": 13.833601533649048,
"formula_full": "Mg149 H1",
"formula_reduced": "Mg149H",
"formula_anonymous": "AB149",
"energy": -244.07139858,
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"band_gap": 0.0423,
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"total_magnetization": 0.0174215,
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"updated_at": "2021-11-28T01:36:32.232000Z",
"spacegroup": 187
},
{
"id": "mp-1185584",
"created_at": "2022-09-04T14:47:18.558068Z",
"structure_string": "Mg149 Cl1\n1.0\n13.781632 -7.956849 0.000000\n0.000000 15.913698 0.000000\n0.000000 0.000000 15.613468\nMg Cl\n149 1\ndirect\n0.202604 0.000880 0.000000 Mg\n0.798276 0.000881 0.000000 Mg\n0.799759 0.200241 0.000000 Mg\n0.400483 0.200241 0.000000 Mg\n0.600412 0.200824 0.000000 Mg\n0.999118 0.201723 -0.000000 Mg\n0.202604 0.201724 0.000000 Mg\n0.199932 0.399865 0.000000 Mg\n0.600412 0.399588 -0.000000 Mg\n0.799176 0.399588 -0.000000 Mg\n0.400802 0.401259 -0.000000 Mg\n0.000457 0.401259 0.000000 Mg\n0.598741 0.599198 -0.000000 Mg\n0.000457 0.599198 0.000000 Mg\n0.799759 0.599518 0.000000 Mg\n0.200962 0.600481 0.000000 Mg\n0.399520 0.600482 0.000000 Mg\n0.999118 0.797395 -0.000000 Mg\n0.798276 0.797395 -0.000000 Mg\n0.399520 0.799038 0.000000 Mg\n0.199932 0.800068 -0.000000 Mg\n0.600135 0.800068 0.000000 Mg\n0.598741 0.999543 -0.000000 Mg\n0.400802 0.999543 -0.000000 Mg\n0.666667 0.333333 0.166043 Mg\n0.667031 0.133351 0.166264 Mg\n0.466320 0.133351 0.166264 Mg\n0.466320 0.332969 0.166264 Mg\n0.866649 0.332969 0.166264 Mg\n0.866649 0.533680 0.166264 Mg\n0.667031 0.533680 0.166264 Mg\n0.266552 0.533103 0.166388 Mg\n0.266552 0.733448 0.166388 Mg\n0.466897 0.733448 0.166388 Mg\n0.066711 0.333149 0.166506 Mg\n0.266439 0.333150 0.166506 Mg\n0.666850 0.733561 0.166506 Mg\n0.066711 0.733561 0.166506 Mg\n0.666850 0.933289 0.166506 Mg\n0.266439 0.933289 0.166506 Mg\n0.265825 0.132912 0.166799 Mg\n0.867088 0.132913 0.166799 Mg\n0.867088 0.734175 0.166799 Mg\n0.466500 0.533500 0.166847 Mg\n0.067001 0.533501 0.166847 Mg\n0.466500 0.932999 0.166847 Mg\n0.066939 0.133878 0.168348 Mg\n0.866122 0.933061 0.168348 Mg\n0.066939 0.933061 0.168348 Mg\n0.000000 0.000000 0.331717 Mg\n0.399818 0.199909 0.332763 Mg\n0.800091 0.199909 0.332763 Mg\n0.800091 0.600182 0.332763 Mg\n0.600129 0.200258 0.332889 Mg\n0.600129 0.399870 0.332889 Mg\n0.799742 0.399871 0.332889 Mg\n0.199973 0.399947 0.332869 Mg\n0.199973 0.800027 0.332869 Mg\n0.600053 0.800027 0.332869 Mg\n0.399914 0.600086 0.333171 Mg\n0.200173 0.600087 0.333171 Mg\n0.399914 0.799828 0.333171 Mg\n0.400250 0.999980 0.333453 Mg\n0.599731 0.999981 0.333453 Mg\n0.000020 0.400269 0.333453 Mg\n0.400250 0.400269 0.333453 Mg\n0.599731 0.599750 0.333453 Mg\n0.000020 0.599751 0.333453 Mg\n0.200362 0.999971 0.334119 Mg\n0.799610 0.999971 0.334119 Mg\n0.000029 0.200390 0.334119 Mg\n0.200362 0.200390 0.334119 Mg\n0.799610 0.799638 0.334119 Mg\n0.000029 0.799639 0.334119 Mg\n0.066513 0.133025 0.500000 Mg\n0.866491 0.133509 0.500000 Mg\n0.267017 0.133509 0.500000 Mg\n0.666758 0.133464 0.500000 Mg\n0.466706 0.133464 0.500000 Mg\n0.866536 0.333242 0.500000 Mg\n0.466706 0.333242 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067079 0.333593 0.500000 Mg\n0.266514 0.333593 0.500000 Mg\n0.866536 0.533294 0.500000 Mg\n0.666758 0.533294 0.500000 Mg\n0.466676 0.533324 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266616 0.533231 0.500000 Mg\n0.866491 0.732982 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466768 0.733384 0.500000 Mg\n0.666407 0.733485 0.500000 Mg\n0.067079 0.733486 0.500000 Mg\n0.266514 0.932921 0.500000 Mg\n0.666407 0.932921 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.066513 0.933487 0.500000 Mg\n0.866975 0.933488 0.500000 Mg\n0.200362 0.999971 0.665881 Mg\n0.799610 0.999971 0.665881 Mg\n0.000029 0.200390 0.665881 Mg\n0.200362 0.200390 0.665881 Mg\n0.799610 0.799638 0.665881 Mg\n0.000029 0.799639 0.665881 Mg\n0.400250 0.999980 0.666547 Mg\n0.599731 0.999981 0.666547 Mg\n0.000020 0.400269 0.666547 Mg\n0.400250 0.400269 0.666547 Mg\n0.599731 0.599750 0.666547 Mg\n0.000020 0.599751 0.666547 Mg\n0.399914 0.600086 0.666829 Mg\n0.200173 0.600087 0.666829 Mg\n0.399914 0.799828 0.666829 Mg\n0.199973 0.399947 0.667130 Mg\n0.199973 0.800027 0.667130 Mg\n0.600053 0.800027 0.667130 Mg\n0.600129 0.200258 0.667112 Mg\n0.600129 0.399870 0.667112 Mg\n0.799742 0.399871 0.667112 Mg\n0.399818 0.199909 0.667237 Mg\n0.800091 0.199909 0.667237 Mg\n0.800091 0.600182 0.667237 Mg\n0.000000 0.000000 0.668283 Mg\n0.066939 0.133878 0.831652 Mg\n0.866122 0.933061 0.831652 Mg\n0.066939 0.933061 0.831652 Mg\n0.466500 0.533500 0.833153 Mg\n0.067001 0.533501 0.833153 Mg\n0.466500 0.932999 0.833153 Mg\n0.265825 0.132912 0.833200 Mg\n0.867088 0.132913 0.833200 Mg\n0.867088 0.734175 0.833200 Mg\n0.066711 0.333149 0.833494 Mg\n0.266439 0.333150 0.833494 Mg\n0.666850 0.733561 0.833494 Mg\n0.066711 0.733561 0.833494 Mg\n0.666850 0.933289 0.833494 Mg\n0.266439 0.933289 0.833494 Mg\n0.266552 0.533103 0.833612 Mg\n0.266552 0.733448 0.833612 Mg\n0.466897 0.733448 0.833612 Mg\n0.667031 0.133351 0.833736 Mg\n0.466320 0.133351 0.833736 Mg\n0.466320 0.332969 0.833736 Mg\n0.866649 0.332969 0.833736 Mg\n0.866649 0.533680 0.833736 Mg\n0.667031 0.533680 0.833736 Mg\n0.666667 0.333333 0.833957 Mg\n-0.000001 -0.000000 0.000000 Cl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.7733350817337665,
"density_atomic": 0.04380464049258706,
"volume": 3424.2947393983086,
"volume_molar": 13.747723282922754,
"formula_full": "Mg149 Cl1",
"formula_reduced": "Mg149Cl",
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"energy": -245.19215374,
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"updated_at": "2021-11-28T01:38:00.430000Z",
"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,
"energy_per_atom": -1.6499072568666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.55708853,
"band_gap": 0.3310000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.277000Z",
"spacegroup": 187
},
{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
"formula_reduced": "AcMg149",
"formula_anonymous": "AB149",
"energy": -245.56432011,
"energy_per_atom": -1.6370954674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.56432011,
"band_gap": 0.2185000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.827000Z",
"spacegroup": 187
},
{
"id": "mp-1186599",
"created_at": "2022-09-04T14:45:24.663733Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 1.7915382273867435,
"density_atomic": 0.04297580515576149,
"volume": 3490.3360031613147,
"volume_molar": 14.012863140488829,
"formula_full": "Nd1 Mg149",
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"energy": -246.84740014,
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"band_gap": 0.1920999999999999,
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"total_magnetization": 0.0005834,
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"updated_at": "2021-11-28T01:36:55.483000Z",
"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",
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"elements": [
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],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
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"formula_full": "Sm1 Mg149",
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"updated_at": "2021-11-28T01:38:04.527000Z",
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{
"id": "mp-1185549",
"created_at": "2022-09-04T14:47:10.628133Z",
"structure_string": "Mg149 Br1\n1.0\n13.776647 -7.953955 0.000000\n-0.000000 15.907910 -0.000000\n0.000000 0.000000 15.604007\nMg Br\n149 1\ndirect\n0.204402 0.001018 -0.000000 Mg\n0.796616 0.001018 -0.000000 Mg\n0.400832 0.200416 -0.000000 Mg\n0.799584 0.200416 -0.000000 Mg\n0.600459 0.200920 -0.000000 Mg\n0.204402 0.203384 -0.000000 Mg\n0.998982 0.203384 -0.000000 Mg\n0.600459 0.399540 -0.000000 Mg\n0.799080 0.399541 -0.000000 Mg\n0.200003 0.400005 -0.000000 Mg\n0.401200 0.401680 -0.000000 Mg\n0.000480 0.401680 -0.000000 Mg\n0.598320 0.598800 -0.000000 Mg\n0.000480 0.598800 -0.000000 Mg\n0.799584 0.599168 -0.000000 Mg\n0.201000 0.600499 -0.000000 Mg\n0.399500 0.600499 -0.000000 Mg\n0.796616 0.795598 -0.000000 Mg\n0.998982 0.795598 -0.000000 Mg\n0.399500 0.799000 -0.000000 Mg\n0.599995 0.799997 -0.000000 Mg\n0.200003 0.799997 -0.000000 Mg\n0.598320 0.999521 -0.000000 Mg\n0.401200 0.999521 -0.000000 Mg\n0.666667 0.333333 0.166060 Mg\n0.466406 0.133354 0.166247 Mg\n0.666949 0.133354 0.166247 Mg\n0.466406 0.333051 0.166247 Mg\n0.866647 0.333051 0.166247 Mg\n0.666949 0.533594 0.166247 Mg\n0.866647 0.533594 0.166247 Mg\n0.266595 0.533190 0.166416 Mg\n0.466810 0.733405 0.166416 Mg\n0.266595 0.733405 0.166416 Mg\n0.266687 0.333332 0.166598 Mg\n0.066645 0.333332 0.166598 Mg\n0.666668 0.733313 0.166598 Mg\n0.066645 0.733313 0.166598 Mg\n0.666668 0.933355 0.166598 Mg\n0.266687 0.933355 0.166598 Mg\n0.867038 0.132962 0.166964 Mg\n0.265925 0.132962 0.166964 Mg\n0.867038 0.734075 0.166964 Mg\n0.466485 0.533515 0.166889 Mg\n0.067030 0.533515 0.166889 Mg\n0.466485 0.932970 0.166889 Mg\n0.067506 0.135012 0.170011 Mg\n0.864988 0.932494 0.170011 Mg\n0.067506 0.932494 0.170011 Mg\n0.000000 0.000000 0.332147 Mg\n0.800035 0.199965 0.332779 Mg\n0.399931 0.199965 0.332779 Mg\n0.800035 0.600070 0.332779 Mg\n0.600156 0.200312 0.332895 Mg\n0.799688 0.399844 0.332895 Mg\n0.600156 0.399844 0.332895 Mg\n0.199920 0.399839 0.332844 Mg\n0.199920 0.800080 0.332844 Mg\n0.600160 0.800080 0.332844 Mg\n0.200198 0.600099 0.333135 Mg\n0.399901 0.600099 0.333135 Mg\n0.399901 0.799802 0.333135 Mg\n0.400272 0.000011 0.333489 Mg\n0.599739 0.000011 0.333489 Mg\n0.400272 0.400261 0.333489 Mg\n-0.000010 0.400261 0.333489 Mg\n-0.000010 0.599729 0.333489 Mg\n0.599739 0.599729 0.333489 Mg\n0.799489 0.000081 0.334499 Mg\n0.200593 0.000081 0.334499 Mg\n0.200593 0.200511 0.334499 Mg\n0.999919 0.200511 0.334499 Mg\n0.799489 0.799407 0.334499 Mg\n0.999919 0.799407 0.334499 Mg\n0.066526 0.133052 0.500000 Mg\n0.267109 0.133554 0.500000 Mg\n0.866446 0.133555 0.500000 Mg\n0.466657 0.133401 0.500000 Mg\n0.666744 0.133401 0.500000 Mg\n0.466657 0.333256 0.500000 Mg\n0.866599 0.333257 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067129 0.333713 0.500000 Mg\n0.266585 0.333713 0.500000 Mg\n0.666744 0.533343 0.500000 Mg\n0.866599 0.533343 0.500000 Mg\n0.066689 0.533344 0.500000 Mg\n0.466656 0.533344 0.500000 Mg\n0.266667 0.533333 0.500000 Mg\n0.866446 0.732891 0.500000 Mg\n0.466667 0.733333 0.500000 Mg\n0.266667 0.733333 0.500000 Mg\n0.666287 0.733415 0.500000 Mg\n0.067129 0.733415 0.500000 Mg\n0.266585 0.932871 0.500000 Mg\n0.666287 0.932871 0.500000 Mg\n0.466656 0.933311 0.500000 Mg\n0.866948 0.933474 0.500000 Mg\n0.066526 0.933474 0.500000 Mg\n0.799489 0.000081 0.665500 Mg\n0.200593 0.000081 0.665500 Mg\n0.200593 0.200511 0.665500 Mg\n0.999919 0.200511 0.665500 Mg\n0.799489 0.799407 0.665500 Mg\n0.999919 0.799407 0.665500 Mg\n0.400272 0.000011 0.666511 Mg\n0.599739 0.000011 0.666511 Mg\n0.400272 0.400261 0.666511 Mg\n-0.000010 0.400261 0.666511 Mg\n-0.000010 0.599729 0.666511 Mg\n0.599739 0.599729 0.666511 Mg\n0.200198 0.600099 0.666864 Mg\n0.399901 0.600099 0.666864 Mg\n0.399901 0.799802 0.666864 Mg\n0.199920 0.399839 0.667156 Mg\n0.199920 0.800080 0.667156 Mg\n0.600160 0.800080 0.667156 Mg\n0.600156 0.200312 0.667105 Mg\n0.799688 0.399844 0.667105 Mg\n0.600156 0.399844 0.667105 Mg\n0.800035 0.199965 0.667221 Mg\n0.399931 0.199965 0.667221 Mg\n0.800035 0.600070 0.667221 Mg\n0.000000 0.000000 0.667852 Mg\n0.067506 0.135012 0.829989 Mg\n0.864988 0.932494 0.829989 Mg\n0.067506 0.932494 0.829989 Mg\n0.466485 0.533515 0.833112 Mg\n0.067030 0.533515 0.833112 Mg\n0.466485 0.932970 0.833112 Mg\n0.867038 0.132962 0.833036 Mg\n0.265925 0.132962 0.833036 Mg\n0.867038 0.734075 0.833036 Mg\n0.266687 0.333332 0.833403 Mg\n0.066645 0.333332 0.833403 Mg\n0.666668 0.733313 0.833403 Mg\n0.066645 0.733313 0.833403 Mg\n0.666668 0.933355 0.833403 Mg\n0.266687 0.933355 0.833403 Mg\n0.266595 0.533190 0.833584 Mg\n0.466810 0.733405 0.833584 Mg\n0.266595 0.733405 0.833584 Mg\n0.466406 0.133354 0.833754 Mg\n0.666949 0.133354 0.833754 Mg\n0.466406 0.333051 0.833754 Mg\n0.866647 0.333051 0.833754 Mg\n0.666949 0.533594 0.833754 Mg\n0.866647 0.533594 0.833754 Mg\n0.666667 0.333333 0.833940 Mg\n0.000000 0.000000 -0.000000 Br\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 1.7972824839671764,
"density_atomic": 0.043863013624248125,
"volume": 3419.737669759147,
"volume_molar": 13.729427739709319,
"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"energy": -244.52301158,
"energy_per_atom": -1.6301534105333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.98901158000004,
"band_gap": 0.0022999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0625456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.407000Z",
"spacegroup": 187
},
{
"id": "mp-647209",
"created_at": "2022-09-04T14:47:00.146137Z",
"structure_string": "Ga24 P24 O102\n1.0\n0.000000 12.223330 12.223330\n12.223330 0.000000 12.223330\n12.223330 12.223330 0.000000\nGa P O\n24 24 102\ndirect\n0.893028 0.106972 0.272865 Ga\n0.393028 0.772865 0.606972 Ga\n0.272865 0.727135 0.893028 Ga\n0.393028 0.227135 0.772865 Ga\n0.106972 0.272865 0.893028 Ga\n0.272865 0.106972 0.727135 Ga\n0.727135 0.272865 0.106972 Ga\n0.727135 0.893028 0.272865 Ga\n0.227135 0.606972 0.772865 Ga\n0.606972 0.227135 0.393028 Ga\n0.606972 0.772865 0.227135 Ga\n0.772865 0.606972 0.393028 Ga\n0.727135 0.106972 0.893028 Ga\n0.893028 0.727135 0.106972 Ga\n0.772865 0.227135 0.606972 Ga\n0.227135 0.393028 0.606972 Ga\n0.772865 0.393028 0.227135 Ga\n0.393028 0.606972 0.227135 Ga\n0.227135 0.772865 0.393028 Ga\n0.606972 0.393028 0.772865 Ga\n0.893028 0.272865 0.727135 Ga\n0.106972 0.727135 0.272865 Ga\n0.106972 0.893028 0.727135 Ga\n0.272865 0.893028 0.106972 Ga\n0.417471 0.222388 0.582529 P\n0.917471 0.722388 0.277612 P\n0.917471 0.277612 0.082529 P\n0.277612 0.082529 0.917471 P\n0.722388 0.082529 0.277612 P\n0.222388 0.582529 0.417471 P\n0.722388 0.277612 0.917471 P\n0.082529 0.917471 0.277612 P\n0.582529 0.222388 0.777612 P\n0.082529 0.277612 0.722388 P\n0.917471 0.082529 0.722388 P\n0.222388 0.777612 0.582529 P\n0.777612 0.222388 0.417471 P\n0.277612 0.917471 0.722388 P\n0.777612 0.417471 0.582529 P\n0.722388 0.917471 0.082529 P\n0.222388 0.417471 0.777612 P\n0.082529 0.722388 0.917471 P\n0.582529 0.777612 0.417471 P\n0.417471 0.582529 0.777612 P\n0.777612 0.582529 0.222388 P\n0.277612 0.722388 0.082529 P\n0.417471 0.777612 0.222388 P\n0.582529 0.417471 0.222388 P\n0.846693 0.821910 0.282346 O\n0.549051 0.321910 0.782346 O\n0.372802 0.144461 0.627198 O\n0.298669 0.701331 0.997095 O\n0.872802 0.355539 0.127198 O\n0.782346 0.321910 0.346693 O\n0.450949 0.678090 0.217654 O\n0.502905 0.201331 0.497095 O\n0.321910 0.346693 0.782346 O\n0.298669 0.002905 0.701331 O\n0.497095 0.798669 0.502905 O\n0.997095 0.298669 0.701331 O\n0.127198 0.355539 0.644461 O\n0.653307 0.450949 0.217654 O\n0.178090 0.950949 0.717654 O\n0.002905 0.997095 0.701331 O\n0.049051 0.821910 0.846693 O\n0.798669 0.502905 0.497095 O\n0.049051 0.282346 0.821910 O\n0.653307 0.678090 0.450949 O\n0.355539 0.127198 0.872802 O\n0.821910 0.049051 0.282346 O\n0.321910 0.782346 0.549051 O\n0.178090 0.717654 0.153307 O\n0.950949 0.153307 0.717654 O\n0.372802 0.855539 0.144461 O\n0.298669 0.997095 0.002905 O\n0.717654 0.950949 0.153307 O\n0.549051 0.782346 0.346693 O\n0.950949 0.717654 0.178090 O\n0.497095 0.201331 0.798669 O\n0.127198 0.872802 0.355539 O\n0.821910 0.846693 0.049051 O\n0.997095 0.701331 0.002905 O\n0.627198 0.855539 0.372802 O\n0.153307 0.950949 0.178090 O\n0.502905 0.497095 0.798669 O\n0.450949 0.217654 0.653307 O\n0.701331 0.997095 0.298669 O\n0.950949 0.178090 0.153307 O\n0.153307 0.717654 0.950949 O\n0.855539 0.372802 0.627198 O\n0.321910 0.549051 0.346693 O\n0.153307 0.178090 0.717654 O\n0.750000 0.750000 0.250000 O\n0.144461 0.855539 0.627198 O\n0.798669 0.201331 0.502905 O\n0.178090 0.153307 0.950949 O\n0.355539 0.872802 0.644461 O\n0.497095 0.502905 0.201331 O\n0.201331 0.798669 0.497095 O\n0.250000 0.250000 0.750000 O\n0.002905 0.701331 0.298669 O\n0.627198 0.372802 0.144461 O\n0.549051 0.346693 0.321910 O\n0.282346 0.049051 0.846693 O\n0.250000 0.750000 0.750000 O\n0.701331 0.002905 0.997095 O\n0.782346 0.549051 0.321910 O\n0.821910 0.282346 0.846693 O\n0.217654 0.450949 0.678090 O\n0.678090 0.653307 0.217654 O\n0.644461 0.872802 0.127198 O\n0.282346 0.821910 0.049051 O\n0.282346 0.846693 0.821910 O\n0.144461 0.627198 0.372802 O\n0.653307 0.217654 0.678090 O\n0.644461 0.355539 0.872802 O\n0.346693 0.782346 0.321910 O\n0.144461 0.372802 0.855539 O\n0.355539 0.644461 0.127198 O\n0.644461 0.127198 0.355539 O\n0.201331 0.502905 0.798669 O\n0.250000 0.750000 0.250000 O\n0.627198 0.144461 0.855539 O\n0.372802 0.627198 0.855539 O\n0.750000 0.250000 0.250000 O\n0.346693 0.321910 0.549051 O\n0.502905 0.798669 0.201331 O\n0.798669 0.497095 0.201331 O\n0.717654 0.178090 0.950949 O\n0.678090 0.450949 0.653307 O\n0.217654 0.653307 0.450949 O\n0.872802 0.644461 0.355539 O\n0.678090 0.217654 0.450949 O\n0.846693 0.049051 0.821910 O\n0.346693 0.549051 0.782346 O\n0.201331 0.497095 0.502905 O\n0.002905 0.298669 0.997095 O\n0.855539 0.144461 0.372802 O\n0.782346 0.346693 0.549051 O\n0.750000 0.250000 0.750000 O\n0.127198 0.644461 0.872802 O\n0.997095 0.002905 0.298669 O\n0.450949 0.653307 0.678090 O\n0.049051 0.846693 0.282346 O\n0.701331 0.298669 0.002905 O\n0.872802 0.127198 0.644461 O\n0.717654 0.153307 0.178090 O\n0.217654 0.678090 0.653307 O\n0.846693 0.282346 0.049051 O\n0.855539 0.627198 0.144461 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P",
"density": 1.8406105840947002,
"density_atomic": 0.04106696924490005,
"volume": 3652.570490544001,
"volume_molar": 14.66419575325215,
"formula_full": "Ga24 P24 O102",
"formula_reduced": "Ga4P4O17",
"formula_anonymous": "A4B4C17",
"energy": -1061.47032862,
"energy_per_atom": -7.076468857466666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -991.39632862,
"band_gap": 4.6331,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.0080934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.159000Z",
"spacegroup": 226
},
{
"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",
"nsites": 150,
"nelements": 5,
"elements": [
"Sr",
"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,
"energy_per_atom": -7.2846596256666665,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1023.99894385,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.078857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.232000Z",
"spacegroup": 1
},
{
"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,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
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"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"id": "mp-1185534",
"created_at": "2022-09-04T14:46:20.481226Z",
"structure_string": "Ho1 Mg149\n1.0\n13.878054 -8.012663 -0.000007\n-0.000152 16.025064 0.000014\n-0.000000 0.000013 15.656133\nHo Mg\n1 149\ndirect\n0.999992 0.999971 0.000024 Ho\n0.600039 0.200077 0.999999 Mg\n0.799371 0.200631 0.999999 Mg\n0.401261 0.200630 1.000000 Mg\n0.002690 0.204616 0.999999 Mg\n0.201926 0.204611 0.999998 Mg\n0.000157 0.400224 0.999997 Mg\n0.400069 0.400222 0.999999 Mg\n0.600039 0.399958 0.000002 Mg\n0.799925 0.399964 0.000002 Mg\n0.201487 0.402972 0.999999 Mg\n0.799368 0.598735 1.000000 Mg\n0.200460 0.600232 0.000001 Mg\n0.399774 0.600232 0.000001 Mg\n0.599774 0.599931 0.999995 Mg\n0.000159 0.599930 0.999998 Mg\n0.597032 0.798521 0.999999 Mg\n0.201485 0.798518 0.000002 Mg\n0.002681 0.798068 0.999996 Mg\n0.795367 0.798054 0.000000 Mg\n0.399771 0.799545 0.999997 Mg\n0.795368 0.997317 0.999998 Mg\n0.201932 0.997316 0.999999 Mg\n0.400075 0.999846 0.000000 Mg\n0.599774 0.999849 0.000000 Mg\n0.867905 0.132093 0.164746 Mg\n0.264177 0.132088 0.164747 Mg\n0.867914 0.735821 0.164749 Mg\n0.666664 0.333332 0.166068 Mg\n0.667317 0.133021 0.166510 Mg\n0.465708 0.133020 0.166511 Mg\n0.866982 0.332683 0.166506 Mg\n0.465703 0.332686 0.166510 Mg\n0.866979 0.534298 0.166510 Mg\n0.667312 0.534293 0.166508 Mg\n0.466636 0.533362 0.167182 Mg\n0.066727 0.533365 0.167181 Mg\n0.466637 0.933273 0.167179 Mg\n0.267107 0.534218 0.167267 Mg\n0.267109 0.732892 0.167268 Mg\n0.465780 0.732892 0.167264 Mg\n0.067972 0.335433 0.167592 Mg\n0.267463 0.335435 0.167588 Mg\n0.067969 0.732537 0.167589 Mg\n0.664566 0.732539 0.167592 Mg\n0.664569 0.932031 0.167592 Mg\n0.267461 0.932028 0.167590 Mg\n0.067872 0.135752 0.169460 Mg\n0.067881 0.932123 0.169462 Mg\n0.864248 0.932128 0.169461 Mg\n0.399632 0.199818 0.332833 Mg\n0.800185 0.199814 0.332830 Mg\n0.800184 0.600372 0.332834 Mg\n0.599949 0.199892 0.332703 Mg\n0.599946 0.400054 0.332705 Mg\n0.800106 0.400051 0.332705 Mg\n0.200559 0.000028 0.333456 Mg\n0.799471 0.000031 0.333457 Mg\n0.200559 0.200531 0.333458 Mg\n0.999967 0.200525 0.333454 Mg\n0.999970 0.799442 0.333453 Mg\n0.799474 0.799446 0.333456 Mg\n0.599753 0.000159 0.333699 Mg\n0.400404 0.000158 0.333705 Mg\n0.999838 0.400245 0.333701 Mg\n0.400409 0.400246 0.333702 Mg\n0.999843 0.599593 0.333699 Mg\n0.599756 0.599595 0.333701 Mg\n0.400114 0.599884 0.333586 Mg\n0.199766 0.599882 0.333585 Mg\n0.400116 0.800229 0.333585 Mg\n0.200168 0.400336 0.334090 Mg\n0.599672 0.799835 0.334091 Mg\n0.200164 0.799835 0.334092 Mg\n0.000002 -0.000000 0.334762 Mg\n0.267066 0.133532 0.500000 Mg\n0.866468 0.133534 0.499998 Mg\n0.066783 0.133566 0.499998 Mg\n0.667111 0.134072 0.500001 Mg\n0.466959 0.134073 0.500001 Mg\n0.466965 0.332894 0.499999 Mg\n0.865932 0.332892 0.500000 Mg\n0.666669 0.333331 0.500002 Mg\n0.266689 0.333480 0.500002 Mg\n0.066793 0.333484 0.499996 Mg\n0.865930 0.533043 0.499999 Mg\n0.667112 0.533045 0.499999 Mg\n0.467020 0.532980 0.500000 Mg\n0.065964 0.532979 0.500001 Mg\n0.266749 0.533494 0.500000 Mg\n0.866466 0.732935 0.499998 Mg\n0.666518 0.733308 0.500003 Mg\n0.066790 0.733312 0.499997 Mg\n0.266745 0.733253 0.499999 Mg\n0.466508 0.733255 0.499999 Mg\n0.066787 0.933219 0.500000 Mg\n0.866428 0.933214 0.500001 Mg\n0.266688 0.933211 0.500005 Mg\n0.666519 0.933210 0.500000 Mg\n0.467017 0.934034 0.499999 Mg\n0.999999 0.999999 0.665238 Mg\n0.200164 0.400330 0.665910 Mg\n0.599669 0.799838 0.665907 Mg\n0.200167 0.799835 0.665906 Mg\n0.400115 0.599884 0.666413 Mg\n0.199769 0.599885 0.666410 Mg\n0.400120 0.800234 0.666416 Mg\n0.599756 0.000162 0.666300 Mg\n0.400406 0.000161 0.666297 Mg\n0.999840 0.400245 0.666299 Mg\n0.400403 0.400247 0.666296 Mg\n0.999844 0.599592 0.666297 Mg\n0.599749 0.599592 0.666300 Mg\n0.200555 0.000025 0.666545 Mg\n0.799469 0.000030 0.666544 Mg\n0.200557 0.200531 0.666545 Mg\n0.999974 0.200533 0.666543 Mg\n0.999973 0.799441 0.666541 Mg\n0.799468 0.799439 0.666542 Mg\n0.599947 0.199892 0.667295 Mg\n0.599948 0.400055 0.667301 Mg\n0.800110 0.400058 0.667296 Mg\n0.399628 0.199816 0.667169 Mg\n0.800185 0.199813 0.667161 Mg\n0.800187 0.600377 0.667167 Mg\n0.067865 0.135747 0.830539 Mg\n0.067878 0.932118 0.830532 Mg\n0.864255 0.932133 0.830541 Mg\n0.067971 0.335433 0.832408 Mg\n0.267464 0.335435 0.832411 Mg\n0.067973 0.732536 0.832408 Mg\n0.664566 0.732542 0.832412 Mg\n0.664569 0.932030 0.832409 Mg\n0.267464 0.932029 0.832408 Mg\n0.267111 0.534222 0.832736 Mg\n0.267106 0.732888 0.832731 Mg\n0.465780 0.732890 0.832732 Mg\n0.466633 0.533361 0.832819 Mg\n0.066731 0.533361 0.832822 Mg\n0.466638 0.933272 0.832821 Mg\n0.667319 0.133019 0.833490 Mg\n0.465702 0.133017 0.833489 Mg\n0.866981 0.332680 0.833490 Mg\n0.465703 0.332684 0.833490 Mg\n0.866983 0.534296 0.833491 Mg\n0.667317 0.534294 0.833494 Mg\n0.666666 0.333329 0.833943 Mg\n0.867906 0.132088 0.835254 Mg\n0.264185 0.132092 0.835254 Mg\n0.867911 0.735820 0.835254 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ho",
"Mg"
],
"chemical_system": "Ho-Mg",
"density": 1.805769397868543,
"density_atomic": 0.04308050541258614,
"volume": 3481.853301474428,
"volume_molar": 13.978807124766481,
"formula_full": "Ho1 Mg149",
"formula_reduced": "HoMg149",
"formula_anonymous": "AB149",
"energy": -246.879873,
"energy_per_atom": -1.64586582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.879873,
"band_gap": 0.2799,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.075000Z",
"spacegroup": 187
},
{
"id": "mp-1188076",
"created_at": "2022-09-04T14:47:56.824484Z",
"structure_string": "Th1 Mg149\n1.0\n13.811336 -7.973982 -0.000000\n-0.000000 15.947963 0.000000\n0.000000 0.000000 15.606257\nTh Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Th\n0.600055 0.200110 0.000000 Mg\n0.799182 0.200817 0.000000 Mg\n0.401635 0.200817 0.000000 Mg\n0.203317 0.207107 0.000000 Mg\n0.003790 0.207107 0.000000 Mg\n0.799890 0.399945 0.000000 Mg\n0.600055 0.399945 0.000000 Mg\n0.400384 0.400585 0.000000 Mg\n0.000200 0.400586 0.000000 Mg\n0.201945 0.403889 0.000000 Mg\n0.799182 0.598365 0.000000 Mg\n0.599414 0.599615 0.000000 Mg\n0.000200 0.599615 0.000000 Mg\n0.200642 0.600320 0.000000 Mg\n0.399680 0.600321 0.000000 Mg\n0.003790 0.796683 0.000000 Mg\n0.792893 0.796683 0.000000 Mg\n0.596110 0.798055 0.000000 Mg\n0.201945 0.798055 0.000000 Mg\n0.399680 0.799358 0.000000 Mg\n0.203317 0.996210 0.000000 Mg\n0.792893 0.996210 0.000000 Mg\n0.400384 0.999799 0.000000 Mg\n0.599414 0.999799 0.000000 Mg\n0.868677 0.131322 0.163926 Mg\n0.262646 0.131322 0.163926 Mg\n0.868677 0.737354 0.163926 Mg\n0.666666 0.333333 0.166096 Mg\n0.465373 0.132912 0.166486 Mg\n0.667539 0.132912 0.166486 Mg\n0.867088 0.332461 0.166486 Mg\n0.465373 0.332461 0.166486 Mg\n0.667539 0.534627 0.166486 Mg\n0.867088 0.534627 0.166486 Mg\n0.466603 0.533397 0.167310 Mg\n0.066792 0.533397 0.167310 Mg\n0.466603 0.933208 0.167310 Mg\n0.267214 0.534429 0.167386 Mg\n0.465571 0.732785 0.167386 Mg\n0.267214 0.732785 0.167386 Mg\n0.268072 0.336290 0.167922 Mg\n0.068217 0.336290 0.167922 Mg\n0.663710 0.731928 0.167922 Mg\n0.068217 0.731928 0.167922 Mg\n0.268072 0.931782 0.167922 Mg\n0.663710 0.931782 0.167922 Mg\n0.068657 0.137314 0.170813 Mg\n0.862685 0.931343 0.170813 Mg\n0.068657 0.931343 0.170813 Mg\n0.800130 0.199870 0.332681 Mg\n0.399740 0.199870 0.332681 Mg\n0.800130 0.600260 0.332681 Mg\n0.600046 0.200093 0.332864 Mg\n0.600046 0.399953 0.332864 Mg\n0.799907 0.399954 0.332864 Mg\n0.200841 0.000170 0.333628 Mg\n0.799330 0.000170 0.333628 Mg\n0.200841 0.200669 0.333628 Mg\n0.999830 0.200669 0.333628 Mg\n0.799330 0.799159 0.333628 Mg\n0.999830 0.799159 0.333628 Mg\n0.599722 0.000216 0.333739 Mg\n0.400494 0.000216 0.333739 Mg\n0.400494 0.400277 0.333739 Mg\n0.999784 0.400278 0.333739 Mg\n0.599722 0.599506 0.333739 Mg\n0.999784 0.599506 0.333739 Mg\n0.199973 0.599987 0.333888 Mg\n0.400014 0.599987 0.333888 Mg\n0.400014 0.800027 0.333888 Mg\n0.200275 0.400551 0.334227 Mg\n0.200275 0.799724 0.334227 Mg\n0.599449 0.799724 0.334227 Mg\n0.000000 0.000000 0.334667 Mg\n0.267045 0.133522 0.500000 Mg\n0.866478 0.133522 0.500000 Mg\n0.066808 0.133617 0.500000 Mg\n0.667276 0.134392 0.500000 Mg\n0.467116 0.134393 0.500000 Mg\n0.865607 0.332723 0.500000 Mg\n0.467116 0.332724 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266789 0.333617 0.500000 Mg\n0.066827 0.333617 0.500000 Mg\n0.865607 0.532883 0.500000 Mg\n0.667276 0.532884 0.500000 Mg\n0.466995 0.533005 0.500000 Mg\n0.066010 0.533005 0.500000 Mg\n0.266703 0.533407 0.500000 Mg\n0.666383 0.733210 0.500000 Mg\n0.066827 0.733211 0.500000 Mg\n0.866478 0.732955 0.500000 Mg\n0.266703 0.733297 0.500000 Mg\n0.466593 0.733297 0.500000 Mg\n0.866383 0.933192 0.500000 Mg\n0.066808 0.933193 0.500000 Mg\n0.266789 0.933173 0.500000 Mg\n0.666383 0.933173 0.500000 Mg\n0.466995 0.933990 0.500000 Mg\n0.000000 0.000000 0.665333 Mg\n0.200275 0.400551 0.665773 Mg\n0.200275 0.799724 0.665773 Mg\n0.599449 0.799724 0.665773 Mg\n0.199973 0.599987 0.666112 Mg\n0.400014 0.599987 0.666112 Mg\n0.400014 0.800027 0.666112 Mg\n0.599722 0.000216 0.666261 Mg\n0.400494 0.000216 0.666261 Mg\n0.400494 0.400277 0.666261 Mg\n0.999784 0.400278 0.666261 Mg\n0.599722 0.599506 0.666261 Mg\n0.999784 0.599506 0.666261 Mg\n0.200841 0.000170 0.666372 Mg\n0.799330 0.000170 0.666372 Mg\n0.200841 0.200669 0.666372 Mg\n0.999830 0.200669 0.666372 Mg\n0.799330 0.799159 0.666372 Mg\n0.999830 0.799159 0.666372 Mg\n0.600046 0.200093 0.667136 Mg\n0.600046 0.399953 0.667136 Mg\n0.799907 0.399954 0.667136 Mg\n0.800130 0.199870 0.667320 Mg\n0.399740 0.199870 0.667320 Mg\n0.800130 0.600260 0.667320 Mg\n0.068657 0.137314 0.829187 Mg\n0.862685 0.931343 0.829187 Mg\n0.068657 0.931343 0.829187 Mg\n0.268072 0.336290 0.832078 Mg\n0.068217 0.336290 0.832078 Mg\n0.663710 0.731928 0.832078 Mg\n0.068217 0.731928 0.832078 Mg\n0.268072 0.931782 0.832078 Mg\n0.663710 0.931782 0.832078 Mg\n0.267214 0.534429 0.832614 Mg\n0.465571 0.732785 0.832614 Mg\n0.267214 0.732785 0.832614 Mg\n0.466603 0.533397 0.832690 Mg\n0.066792 0.533397 0.832690 Mg\n0.466603 0.933208 0.832690 Mg\n0.465373 0.132912 0.833513 Mg\n0.667539 0.132912 0.833513 Mg\n0.867088 0.332461 0.833513 Mg\n0.465373 0.332461 0.833513 Mg\n0.667539 0.534627 0.833513 Mg\n0.867088 0.534627 0.833513 Mg\n0.666666 0.333333 0.833904 Mg\n0.868677 0.131322 0.836074 Mg\n0.262646 0.131322 0.836074 Mg\n0.868677 0.737354 0.836074 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 1.861499341304372,
"density_atomic": 0.0436366692962297,
"volume": 3437.475921494318,
"volume_molar": 13.800642572232995,
"formula_full": "Th1 Mg149",
"formula_reduced": "ThMg149",
"formula_anonymous": "AB149",
"energy": -248.44725464,
"energy_per_atom": -1.6563150309333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -248.44725464,
"band_gap": 0.0701999999999998,
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"is_magnetic": true,
"total_magnetization": 0.7593984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.856000Z",
"spacegroup": 187
}
]
}