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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-1185592",
"created_at": "2022-09-04T14:44:08.198473Z",
"structure_string": "Mg149 Fe1\n1.0\n13.803202 -7.969287 -0.000000\n0.000000 15.938573 -0.000000\n0.000000 0.000000 15.675762\nMg Fe\n149 1\ndirect\n0.397382 0.000204 -0.000000 Mg\n0.602823 0.000204 0.000000 Mg\n0.811073 0.001601 0.000000 Mg\n0.190528 0.001601 0.000000 Mg\n0.998399 0.188926 0.000000 Mg\n0.190528 0.188927 0.000000 Mg\n0.801175 0.198825 0.000000 Mg\n0.397650 0.198825 0.000000 Mg\n0.599710 0.199421 0.000000 Mg\n0.999797 0.397178 0.000000 Mg\n0.397382 0.397178 0.000000 Mg\n0.198605 0.397212 -0.000000 Mg\n0.599710 0.400290 0.000000 Mg\n0.800579 0.400290 0.000000 Mg\n0.199680 0.599840 0.000000 Mg\n0.400160 0.599840 0.000000 Mg\n0.801175 0.602350 0.000000 Mg\n0.999797 0.602619 0.000000 Mg\n0.602823 0.602619 0.000000 Mg\n0.400160 0.800320 0.000000 Mg\n0.198605 0.801394 0.000000 Mg\n0.602788 0.801394 0.000000 Mg\n0.811073 0.809472 0.000000 Mg\n0.998399 0.809472 -0.000000 Mg\n0.063336 0.126671 0.157094 Mg\n0.873329 0.936664 0.157094 Mg\n0.063336 0.936664 0.157094 Mg\n0.264899 0.331290 0.165590 Mg\n0.066391 0.331291 0.165590 Mg\n0.066391 0.735101 0.165590 Mg\n0.668710 0.735102 0.165590 Mg\n0.264899 0.933609 0.165590 Mg\n0.668710 0.933609 0.165590 Mg\n0.066567 0.533283 0.166315 Mg\n0.466716 0.533284 0.166315 Mg\n0.466716 0.933433 0.166315 Mg\n0.666538 0.133526 0.166639 Mg\n0.466988 0.133526 0.166639 Mg\n0.866474 0.333461 0.166639 Mg\n0.466988 0.333462 0.166639 Mg\n0.666538 0.533012 0.166639 Mg\n0.866474 0.533013 0.166639 Mg\n0.666667 0.333334 0.166552 Mg\n0.266531 0.533063 0.166550 Mg\n0.466936 0.733468 0.166550 Mg\n0.266531 0.733469 0.166550 Mg\n0.865875 0.134125 0.166923 Mg\n0.268250 0.134125 0.166923 Mg\n0.865875 0.731750 0.166923 Mg\n0.800832 0.999569 0.331161 Mg\n0.198736 0.999569 0.331161 Mg\n0.198736 0.199167 0.331161 Mg\n0.000431 0.199168 0.331161 Mg\n0.800832 0.801264 0.331161 Mg\n0.000431 0.801264 0.331161 Mg\n0.000000 0.000000 0.331869 Mg\n0.600491 -0.000043 0.332954 Mg\n0.399467 -0.000043 0.332954 Mg\n0.399467 0.399509 0.332954 Mg\n0.000043 0.399509 0.332954 Mg\n0.000043 0.600533 0.332954 Mg\n0.600491 0.600533 0.332954 Mg\n0.599814 0.199627 0.333275 Mg\n0.800373 0.400186 0.333275 Mg\n0.599814 0.400187 0.333275 Mg\n0.200081 0.400161 0.333309 Mg\n0.599839 0.799919 0.333309 Mg\n0.200081 0.799920 0.333309 Mg\n0.399753 0.199876 0.333403 Mg\n0.800125 0.199876 0.333403 Mg\n0.800125 0.600247 0.333403 Mg\n0.199936 0.599967 0.333513 Mg\n0.400032 0.599968 0.333513 Mg\n0.400032 0.800064 0.333513 Mg\n0.866780 0.133219 0.500000 Mg\n0.266441 0.133220 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.467045 0.133674 0.500000 Mg\n0.666629 0.133674 0.500000 Mg\n0.266629 0.332953 0.500000 Mg\n0.066324 0.332953 0.500000 Mg\n0.866327 0.333371 0.500000 Mg\n0.467045 0.333372 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.666629 0.532956 0.500000 Mg\n0.866327 0.532956 0.500000 Mg\n0.066016 0.533008 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266529 0.533058 0.500000 Mg\n0.667047 0.733371 0.500000 Mg\n0.066324 0.733371 0.500000 Mg\n0.466942 0.733471 0.500000 Mg\n0.266529 0.733471 0.500000 Mg\n0.866780 0.733560 0.500000 Mg\n0.866603 0.933300 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.466991 0.933984 0.500000 Mg\n0.667047 0.933676 0.500000 Mg\n0.266629 0.933676 0.500000 Mg\n0.199936 0.599967 0.666487 Mg\n0.400032 0.599968 0.666487 Mg\n0.400032 0.800064 0.666487 Mg\n0.399753 0.199876 0.666597 Mg\n0.800125 0.199876 0.666597 Mg\n0.800125 0.600247 0.666597 Mg\n0.200081 0.400161 0.666692 Mg\n0.599839 0.799919 0.666692 Mg\n0.200081 0.799920 0.666692 Mg\n0.599814 0.199627 0.666726 Mg\n0.800373 0.400186 0.666726 Mg\n0.599814 0.400187 0.666726 Mg\n0.600491 -0.000043 0.667046 Mg\n0.399467 -0.000043 0.667046 Mg\n0.399467 0.399509 0.667046 Mg\n0.000043 0.399509 0.667046 Mg\n0.000043 0.600533 0.667046 Mg\n0.600491 0.600533 0.667046 Mg\n0.000000 0.000000 0.668131 Mg\n0.800832 0.999569 0.668839 Mg\n0.198736 0.999569 0.668839 Mg\n0.198736 0.199167 0.668839 Mg\n0.000431 0.199168 0.668839 Mg\n0.800832 0.801264 0.668839 Mg\n0.000431 0.801264 0.668839 Mg\n0.865875 0.134125 0.833077 Mg\n0.268250 0.134125 0.833077 Mg\n0.865875 0.731750 0.833077 Mg\n0.266531 0.533063 0.833449 Mg\n0.466936 0.733468 0.833449 Mg\n0.266531 0.733469 0.833449 Mg\n0.666667 0.333334 0.833448 Mg\n0.666538 0.133526 0.833361 Mg\n0.466988 0.133526 0.833361 Mg\n0.866474 0.333461 0.833361 Mg\n0.466988 0.333462 0.833361 Mg\n0.666538 0.533012 0.833361 Mg\n0.866474 0.533013 0.833361 Mg\n0.066567 0.533283 0.833685 Mg\n0.466716 0.533284 0.833685 Mg\n0.466716 0.933433 0.833685 Mg\n0.264899 0.331290 0.834410 Mg\n0.066391 0.331291 0.834410 Mg\n0.066391 0.735101 0.834410 Mg\n0.668710 0.735102 0.834410 Mg\n0.264899 0.933609 0.834410 Mg\n0.668710 0.933609 0.834410 Mg\n0.063336 0.126671 0.842907 Mg\n0.873329 0.936664 0.842907 Mg\n0.063336 0.936664 0.842907 Mg\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg",
"density": 1.7705942013882257,
"density_atomic": 0.04349439742290317,
"volume": 3448.7200395380896,
"volume_molar": 13.845785013287427,
"formula_full": "Mg149 Fe1",
"formula_reduced": "Mg149Fe",
"formula_anonymous": "AB149",
"energy": -249.07205679,
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"energy_uncorrected": -249.07205679,
"band_gap": 0.0552999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.062000Z",
"spacegroup": 187
},
{
"id": "mp-1208709",
"created_at": "2022-09-04T14:44:27.532807Z",
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"nsites": 150,
"nelements": 3,
"elements": [
"Tb",
"B",
"O"
],
"chemical_system": "B-O-Tb",
"density": 6.05553619944877,
"density_atomic": 0.10829953648679029,
"volume": 1385.047479111751,
"volume_molar": 5.560633918996083,
"formula_full": "Tb20 B40 O90",
"formula_reduced": "Tb2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1296.67780317,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1234.84780317,
"band_gap": 5.5761,
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"total_magnetization": 0.0557193,
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"updated_at": "2021-11-28T01:36:45.518000Z",
"spacegroup": 15
},
{
"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,
"energy_per_atom": -1.6271426572,
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"formation_energy": null,
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"energy_uncorrected": -243.89239858,
"band_gap": 0.0423,
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"updated_at": "2021-11-28T01:36:32.232000Z",
"spacegroup": 187
},
{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.7998243872229973,
"density_atomic": 0.04371134325235334,
"volume": 3431.603534442385,
"volume_molar": 13.777066344617035,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
"formula_anonymous": "AB149",
"energy": -251.6035373,
"energy_per_atom": -1.6773569153333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.6035373,
"band_gap": 0.0977999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0122616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
},
{
"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-1185580",
"created_at": "2022-09-04T14:42:16.962227Z",
"structure_string": "Mg149 Pd1\n1.0\n13.754496 -7.941166 0.000000\n-0.000000 15.882331 -0.000000\n0.000000 0.000000 15.611485\nMg Pd\n149 1\ndirect\n0.398558 0.000114 0.000000 Mg\n0.601556 0.000114 0.000000 Mg\n0.193121 0.001621 0.000000 Mg\n0.808501 0.001622 0.000000 Mg\n0.998379 0.191499 0.000000 Mg\n0.193121 0.191500 0.000000 Mg\n0.398171 0.199085 0.000000 Mg\n0.800915 0.199085 0.000000 Mg\n0.599807 0.199613 0.000000 Mg\n0.198544 0.397088 0.000000 Mg\n0.999886 0.398443 0.000000 Mg\n0.398558 0.398444 0.000000 Mg\n0.800387 0.400194 0.000000 Mg\n0.599807 0.400194 0.000000 Mg\n0.400136 0.599864 0.000000 Mg\n0.199728 0.599864 0.000000 Mg\n0.999886 0.601442 0.000000 Mg\n0.601556 0.601442 0.000000 Mg\n0.800915 0.601830 0.000000 Mg\n0.400136 0.800271 0.000000 Mg\n0.198544 0.801456 0.000000 Mg\n0.602912 0.801456 0.000000 Mg\n0.998379 0.806879 0.000000 Mg\n0.808501 0.806879 0.000000 Mg\n0.064165 0.128329 0.159845 Mg\n0.064165 0.935835 0.159845 Mg\n0.871671 0.935835 0.159845 Mg\n0.065946 0.331078 0.165603 Mg\n0.265130 0.331078 0.165603 Mg\n0.065946 0.734869 0.165603 Mg\n0.668922 0.734870 0.165603 Mg\n0.668922 0.934054 0.165603 Mg\n0.265130 0.934054 0.165603 Mg\n0.466723 0.533278 0.166101 Mg\n0.066555 0.533278 0.166101 Mg\n0.466723 0.933446 0.166101 Mg\n0.266249 0.532501 0.166051 Mg\n0.266249 0.733750 0.166051 Mg\n0.467499 0.733750 0.166051 Mg\n0.666488 0.133635 0.166610 Mg\n0.467149 0.133636 0.166610 Mg\n0.866365 0.333512 0.166610 Mg\n0.467149 0.333512 0.166610 Mg\n0.666488 0.532852 0.166610 Mg\n0.866365 0.532852 0.166610 Mg\n0.666667 0.333333 0.166651 Mg\n0.268167 0.134083 0.167287 Mg\n0.865917 0.134083 0.167287 Mg\n0.865917 0.731833 0.167287 Mg\n0.000000 0.000000 0.331346 Mg\n0.800804 0.999699 0.331883 Mg\n0.198895 0.999699 0.331883 Mg\n0.198895 0.199196 0.331883 Mg\n0.000301 0.199196 0.331883 Mg\n0.000301 0.801105 0.331883 Mg\n0.800804 0.801105 0.331883 Mg\n0.399497 0.999819 0.332767 Mg\n0.600322 0.999819 0.332767 Mg\n0.399497 0.399678 0.332767 Mg\n0.000181 0.399678 0.332767 Mg\n0.600322 0.600502 0.332767 Mg\n0.000181 0.600503 0.332767 Mg\n0.199886 0.399772 0.332888 Mg\n0.199886 0.800114 0.332888 Mg\n0.600228 0.800114 0.332888 Mg\n0.200022 0.600011 0.333150 Mg\n0.399989 0.600011 0.333150 Mg\n0.399989 0.799979 0.333150 Mg\n0.599861 0.199723 0.333443 Mg\n0.599861 0.400138 0.333443 Mg\n0.800277 0.400139 0.333443 Mg\n0.399793 0.199896 0.333608 Mg\n0.800104 0.199896 0.333608 Mg\n0.800104 0.600207 0.333608 Mg\n0.066555 0.133111 0.500000 Mg\n0.866888 0.133112 0.500000 Mg\n0.266225 0.133112 0.500000 Mg\n0.466726 0.133294 0.500000 Mg\n0.666569 0.133294 0.500000 Mg\n0.066386 0.332770 0.500000 Mg\n0.266384 0.332771 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866705 0.333431 0.500000 Mg\n0.466726 0.333431 0.500000 Mg\n0.266491 0.532982 0.500000 Mg\n0.466743 0.533257 0.500000 Mg\n0.066516 0.533258 0.500000 Mg\n0.866705 0.533274 0.500000 Mg\n0.666569 0.533274 0.500000 Mg\n0.467018 0.733510 0.500000 Mg\n0.266491 0.733510 0.500000 Mg\n0.066386 0.733616 0.500000 Mg\n0.667230 0.733616 0.500000 Mg\n0.866888 0.733776 0.500000 Mg\n0.466743 0.933484 0.500000 Mg\n0.066555 0.933445 0.500000 Mg\n0.866889 0.933445 0.500000 Mg\n0.667230 0.933614 0.500000 Mg\n0.266384 0.933614 0.500000 Mg\n0.399793 0.199896 0.666392 Mg\n0.800104 0.199896 0.666392 Mg\n0.800104 0.600207 0.666392 Mg\n0.599861 0.199723 0.666558 Mg\n0.599861 0.400138 0.666558 Mg\n0.800277 0.400139 0.666558 Mg\n0.200022 0.600011 0.666850 Mg\n0.399989 0.600011 0.666850 Mg\n0.399989 0.799979 0.666850 Mg\n0.199886 0.399772 0.667112 Mg\n0.199886 0.800114 0.667112 Mg\n0.600228 0.800114 0.667112 Mg\n0.399497 0.999819 0.667233 Mg\n0.600322 0.999819 0.667233 Mg\n0.399497 0.399678 0.667233 Mg\n0.000181 0.399678 0.667233 Mg\n0.600322 0.600502 0.667233 Mg\n0.000181 0.600503 0.667233 Mg\n0.800804 0.999699 0.668117 Mg\n0.198895 0.999699 0.668117 Mg\n0.198895 0.199196 0.668117 Mg\n0.000301 0.199196 0.668117 Mg\n0.000301 0.801105 0.668117 Mg\n0.800804 0.801105 0.668117 Mg\n0.000000 0.000000 0.668654 Mg\n0.268167 0.134083 0.832713 Mg\n0.865917 0.134083 0.832713 Mg\n0.865917 0.731833 0.832713 Mg\n0.666667 0.333333 0.833350 Mg\n0.666488 0.133635 0.833390 Mg\n0.467149 0.133636 0.833390 Mg\n0.866365 0.333512 0.833390 Mg\n0.467149 0.333512 0.833390 Mg\n0.666488 0.532852 0.833390 Mg\n0.866365 0.532852 0.833390 Mg\n0.266249 0.532501 0.833949 Mg\n0.266249 0.733750 0.833949 Mg\n0.467499 0.733750 0.833949 Mg\n0.466723 0.533278 0.833899 Mg\n0.066555 0.533278 0.833899 Mg\n0.466723 0.933446 0.833899 Mg\n0.065946 0.331078 0.834397 Mg\n0.265130 0.331078 0.834397 Mg\n0.065946 0.734869 0.834397 Mg\n0.668922 0.734870 0.834397 Mg\n0.668922 0.934054 0.834397 Mg\n0.265130 0.934054 0.834397 Mg\n0.064165 0.128329 0.840154 Mg\n0.064165 0.935835 0.840154 Mg\n0.871671 0.935835 0.840154 Mg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 1.8151233085406666,
"density_atomic": 0.043983331201235695,
"volume": 3410.3828860462895,
"volume_molar": 13.69187052351053,
"formula_full": "Mg149 Pd1",
"formula_reduced": "Mg149Pd",
"formula_anonymous": "AB149",
"energy": -248.75802745,
"energy_per_atom": -1.6583868496666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.75802745,
"band_gap": 0.0137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0280961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.797000Z",
"spacegroup": 187
},
{
"id": "mp-1185640",
"created_at": "2022-09-04T14:42:21.234821Z",
"structure_string": "Mg149 Ta1\n1.0\n13.805196 -7.970437 -0.000000\n0.000000 15.940875 0.000000\n-0.000000 -0.000000 15.623785\nMg Ta\n149 1\ndirect\n0.805528 -0.000047 -0.000000 Mg\n0.194425 -0.000047 -0.000000 Mg\n0.397974 0.000365 -0.000000 Mg\n0.602392 0.000366 -0.000000 Mg\n0.000047 0.194472 -0.000000 Mg\n0.194425 0.194472 -0.000000 Mg\n0.599764 0.199528 -0.000000 Mg\n0.799952 0.200048 -0.000000 Mg\n0.400095 0.200048 -0.000000 Mg\n0.999635 0.397608 -0.000000 Mg\n0.397974 0.397609 -0.000000 Mg\n0.199653 0.399307 -0.000000 Mg\n0.599764 0.400235 -0.000000 Mg\n0.800472 0.400235 -0.000000 Mg\n0.400112 0.599887 -0.000000 Mg\n0.199775 0.599888 -0.000000 Mg\n0.799952 0.599905 -0.000000 Mg\n0.602392 0.602026 -0.000000 Mg\n0.999635 0.602026 -0.000000 Mg\n0.400112 0.800224 -0.000000 Mg\n0.600693 0.800347 -0.000000 Mg\n0.199653 0.800347 -0.000000 Mg\n0.805528 0.805575 -0.000000 Mg\n0.000047 0.805575 -0.000000 Mg\n0.064937 0.129875 0.160791 Mg\n0.064937 0.935063 0.160791 Mg\n0.870126 0.935063 0.160791 Mg\n0.267284 0.133643 0.165731 Mg\n0.866357 0.133643 0.165731 Mg\n0.866357 0.732715 0.165731 Mg\n0.066720 0.533360 0.166291 Mg\n0.466640 0.533360 0.166291 Mg\n0.466640 0.933280 0.166291 Mg\n0.067169 0.333198 0.166276 Mg\n0.266031 0.333199 0.166276 Mg\n0.067169 0.733970 0.166276 Mg\n0.666802 0.733970 0.166276 Mg\n0.666802 0.932832 0.166276 Mg\n0.266031 0.932832 0.166276 Mg\n0.666667 0.333333 0.166139 Mg\n0.666865 0.133370 0.166648 Mg\n0.466505 0.133370 0.166648 Mg\n0.466505 0.333135 0.166648 Mg\n0.866630 0.333136 0.166648 Mg\n0.866630 0.533495 0.166648 Mg\n0.666865 0.533495 0.166648 Mg\n0.266789 0.533579 0.166537 Mg\n0.466421 0.733211 0.166537 Mg\n0.266789 0.733211 0.166537 Mg\n0.000308 0.199469 0.331489 Mg\n0.199161 0.199470 0.331489 Mg\n0.000308 0.800839 0.331489 Mg\n0.800531 0.800839 0.331489 Mg\n0.800531 0.999691 0.331489 Mg\n0.199161 0.999691 0.331489 Mg\n0.399597 0.999919 0.332865 Mg\n0.600322 0.999919 0.332865 Mg\n0.000081 0.399678 0.332865 Mg\n0.399597 0.399678 0.332865 Mg\n0.000081 0.600403 0.332865 Mg\n0.600322 0.600403 0.332865 Mg\n0.599839 0.199680 0.333010 Mg\n0.800320 0.400161 0.333010 Mg\n0.599839 0.400161 0.333010 Mg\n-0.000000 0.000000 0.333858 Mg\n0.399867 0.199933 0.333446 Mg\n0.800067 0.199933 0.333446 Mg\n0.800067 0.600133 0.333446 Mg\n0.200132 0.400263 0.333575 Mg\n0.599737 0.799868 0.333575 Mg\n0.200132 0.799868 0.333575 Mg\n0.199870 0.599935 0.333231 Mg\n0.400066 0.599935 0.333231 Mg\n0.400066 0.800130 0.333231 Mg\n0.266120 0.133061 0.500000 Mg\n0.866939 0.133061 0.500000 Mg\n0.066628 0.133256 0.500000 Mg\n0.667091 0.133887 0.500000 Mg\n0.466796 0.133888 0.500000 Mg\n0.266407 0.332672 0.500000 Mg\n0.066263 0.332672 0.500000 Mg\n0.866112 0.332908 0.500000 Mg\n0.466796 0.332909 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266358 0.532715 0.500000 Mg\n0.467369 0.532631 0.500000 Mg\n0.065263 0.532631 0.500000 Mg\n0.667091 0.533204 0.500000 Mg\n0.866112 0.533204 0.500000 Mg\n0.066263 0.733592 0.500000 Mg\n0.667329 0.733593 0.500000 Mg\n0.266358 0.733641 0.500000 Mg\n0.467285 0.733642 0.500000 Mg\n0.866939 0.733879 0.500000 Mg\n0.866744 0.933372 0.500000 Mg\n0.066628 0.933372 0.500000 Mg\n0.266407 0.933737 0.500000 Mg\n0.667329 0.933737 0.500000 Mg\n0.467369 0.934737 0.500000 Mg\n0.199870 0.599935 0.666769 Mg\n0.400066 0.599935 0.666769 Mg\n0.400066 0.800130 0.666769 Mg\n0.200132 0.400263 0.666425 Mg\n0.599737 0.799868 0.666425 Mg\n0.200132 0.799868 0.666425 Mg\n0.399867 0.199933 0.666554 Mg\n0.800067 0.199933 0.666554 Mg\n0.800067 0.600133 0.666554 Mg\n-0.000000 0.000000 0.666142 Mg\n0.599839 0.199680 0.666991 Mg\n0.800320 0.400161 0.666991 Mg\n0.599839 0.400161 0.666991 Mg\n0.399597 0.999919 0.667134 Mg\n0.600322 0.999919 0.667134 Mg\n0.000081 0.399678 0.667134 Mg\n0.399597 0.399678 0.667134 Mg\n0.000081 0.600403 0.667134 Mg\n0.600322 0.600403 0.667134 Mg\n0.000308 0.199469 0.668511 Mg\n0.199161 0.199470 0.668511 Mg\n0.000308 0.800839 0.668511 Mg\n0.800531 0.800839 0.668511 Mg\n0.800531 0.999691 0.668511 Mg\n0.199161 0.999691 0.668511 Mg\n0.266789 0.533579 0.833463 Mg\n0.466421 0.733211 0.833463 Mg\n0.266789 0.733211 0.833463 Mg\n0.666865 0.133370 0.833352 Mg\n0.466505 0.133370 0.833352 Mg\n0.466505 0.333135 0.833352 Mg\n0.866630 0.333136 0.833352 Mg\n0.866630 0.533495 0.833352 Mg\n0.666865 0.533495 0.833352 Mg\n0.666667 0.333333 0.833862 Mg\n0.067169 0.333198 0.833724 Mg\n0.266031 0.333199 0.833724 Mg\n0.067169 0.733970 0.833724 Mg\n0.666802 0.733970 0.833724 Mg\n0.666802 0.932832 0.833724 Mg\n0.266031 0.932832 0.833724 Mg\n0.066720 0.533360 0.833709 Mg\n0.466640 0.533360 0.833709 Mg\n0.466640 0.933280 0.833709 Mg\n0.267284 0.133643 0.834269 Mg\n0.866357 0.133643 0.834269 Mg\n0.866357 0.732715 0.834269 Mg\n0.064937 0.129875 0.839209 Mg\n0.064937 0.935063 0.839209 Mg\n0.870126 0.935063 0.839209 Mg\n-0.000000 0.000000 -0.000000 Ta\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ta"
],
"chemical_system": "Mg-Ta",
"density": 1.8363907576627543,
"density_atomic": 0.04362648989402922,
"volume": 3438.277990375962,
"volume_molar": 13.803862686702645,
"formula_full": "Mg149 Ta1",
"formula_reduced": "Mg149Ta",
"formula_anonymous": "AB149",
"energy": -252.31302837,
"energy_per_atom": -1.6820868558000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -252.31302837,
"band_gap": 0.2381999999999999,
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"is_magnetic": true,
"total_magnetization": 0.1665889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.172000Z",
"spacegroup": 187
},
{
"id": "mp-1185582",
"created_at": "2022-09-04T14:42:51.616827Z",
"structure_string": "Mg149 Rh1\n1.0\n13.769790 -7.949997 0.000000\n0.000000 15.899992 -0.000000\n0.000000 0.000000 15.660700\nMg Rh\n149 1\ndirect\n0.602385 0.000259 0.000000 Mg\n0.397873 0.000259 0.000000 Mg\n0.811352 0.001905 -0.000000 Mg\n0.190553 0.001905 -0.000000 Mg\n0.998095 0.188648 0.000000 Mg\n0.190553 0.188648 -0.000000 Mg\n0.397617 0.198808 -0.000000 Mg\n0.801192 0.198809 0.000000 Mg\n0.599698 0.199396 0.000000 Mg\n0.198285 0.396569 -0.000000 Mg\n0.397873 0.397614 -0.000000 Mg\n0.999741 0.397615 -0.000000 Mg\n0.599698 0.400302 0.000000 Mg\n0.800605 0.400302 0.000000 Mg\n0.400148 0.599851 0.000000 Mg\n0.199703 0.599852 0.000000 Mg\n0.999741 0.602126 -0.000000 Mg\n0.602385 0.602127 -0.000000 Mg\n0.801192 0.602383 0.000000 Mg\n0.400148 0.800297 -0.000000 Mg\n0.198285 0.801716 -0.000000 Mg\n0.603432 0.801716 -0.000000 Mg\n0.998095 0.809447 -0.000000 Mg\n0.811352 0.809447 -0.000000 Mg\n0.063455 0.126909 0.157135 Mg\n0.063455 0.936545 0.157135 Mg\n0.873091 0.936545 0.157135 Mg\n0.065963 0.330700 0.165352 Mg\n0.264738 0.330701 0.165352 Mg\n0.669299 0.735262 0.165352 Mg\n0.065963 0.735262 0.165352 Mg\n0.669299 0.934037 0.165352 Mg\n0.264738 0.934037 0.165352 Mg\n0.466796 0.533204 0.166033 Mg\n0.066410 0.533205 0.166033 Mg\n0.466796 0.933590 0.166033 Mg\n0.266243 0.532487 0.165934 Mg\n0.467514 0.733757 0.165934 Mg\n0.266243 0.733757 0.165934 Mg\n0.666437 0.133870 0.166675 Mg\n0.467434 0.133870 0.166675 Mg\n0.467434 0.333563 0.166675 Mg\n0.866130 0.333563 0.166675 Mg\n0.666437 0.532566 0.166675 Mg\n0.866130 0.532566 0.166675 Mg\n0.666667 0.333333 0.166685 Mg\n0.268585 0.134292 0.167235 Mg\n0.865708 0.134293 0.167235 Mg\n0.865708 0.731415 0.167235 Mg\n-0.000000 0.000000 0.331420 Mg\n0.000276 0.198943 0.331246 Mg\n0.198666 0.198943 0.331246 Mg\n0.000276 0.801333 0.331246 Mg\n0.801057 0.801333 0.331246 Mg\n0.198666 0.999723 0.331246 Mg\n0.801057 0.999724 0.331246 Mg\n0.600409 0.999740 0.332638 Mg\n0.399333 0.999740 0.332638 Mg\n0.000260 0.399591 0.332638 Mg\n0.399333 0.399591 0.332638 Mg\n0.600409 0.600668 0.332638 Mg\n0.000260 0.600668 0.332638 Mg\n0.199937 0.399876 0.332834 Mg\n0.199937 0.800063 0.332834 Mg\n0.600124 0.800063 0.332834 Mg\n0.199970 0.599985 0.333113 Mg\n0.400015 0.599985 0.333113 Mg\n0.400015 0.800030 0.333113 Mg\n0.599637 0.199273 0.333573 Mg\n0.800727 0.400363 0.333573 Mg\n0.599637 0.400364 0.333573 Mg\n0.399643 0.199822 0.333658 Mg\n0.800178 0.199822 0.333658 Mg\n0.800178 0.600357 0.333658 Mg\n0.066727 0.133454 0.500000 Mg\n0.266141 0.133070 0.500000 Mg\n0.866929 0.133071 0.500000 Mg\n0.466927 0.133425 0.500000 Mg\n0.666498 0.133425 0.500000 Mg\n0.066418 0.332677 0.500000 Mg\n0.266260 0.332677 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466927 0.333502 0.500000 Mg\n0.866576 0.333502 0.500000 Mg\n0.266416 0.532830 0.500000 Mg\n0.466821 0.533179 0.500000 Mg\n0.066358 0.533179 0.500000 Mg\n0.666498 0.533073 0.500000 Mg\n0.866576 0.533074 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467169 0.733584 0.500000 Mg\n0.667323 0.733740 0.500000 Mg\n0.066418 0.733741 0.500000 Mg\n0.866929 0.733859 0.500000 Mg\n0.466821 0.933641 0.500000 Mg\n0.066727 0.933274 0.500000 Mg\n0.866546 0.933274 0.500000 Mg\n0.266260 0.933582 0.500000 Mg\n0.667323 0.933582 0.500000 Mg\n0.399643 0.199822 0.666342 Mg\n0.800178 0.199822 0.666342 Mg\n0.800178 0.600357 0.666342 Mg\n0.599637 0.199273 0.666427 Mg\n0.800727 0.400363 0.666427 Mg\n0.599637 0.400364 0.666427 Mg\n0.199970 0.599985 0.666887 Mg\n0.400015 0.599985 0.666887 Mg\n0.400015 0.800030 0.666887 Mg\n0.199937 0.399876 0.667166 Mg\n0.199937 0.800063 0.667166 Mg\n0.600124 0.800063 0.667166 Mg\n0.600409 0.999740 0.667362 Mg\n0.399333 0.999740 0.667362 Mg\n0.000260 0.399591 0.667362 Mg\n0.399333 0.399591 0.667362 Mg\n0.600409 0.600668 0.667362 Mg\n0.000260 0.600668 0.667362 Mg\n0.000276 0.198943 0.668754 Mg\n0.198666 0.198943 0.668754 Mg\n0.000276 0.801333 0.668754 Mg\n0.801057 0.801333 0.668754 Mg\n0.198666 0.999723 0.668754 Mg\n0.801057 0.999724 0.668754 Mg\n-0.000000 0.000000 0.668580 Mg\n0.268585 0.134292 0.832765 Mg\n0.865708 0.134293 0.832765 Mg\n0.865708 0.731415 0.832765 Mg\n0.666667 0.333333 0.833314 Mg\n0.666437 0.133870 0.833324 Mg\n0.467434 0.133870 0.833324 Mg\n0.467434 0.333563 0.833324 Mg\n0.866130 0.333563 0.833324 Mg\n0.666437 0.532566 0.833324 Mg\n0.866130 0.532566 0.833324 Mg\n0.266243 0.532487 0.834066 Mg\n0.467514 0.733757 0.834066 Mg\n0.266243 0.733757 0.834066 Mg\n0.466796 0.533204 0.833967 Mg\n0.066410 0.533205 0.833967 Mg\n0.466796 0.933590 0.833967 Mg\n0.065963 0.330700 0.834649 Mg\n0.264738 0.330701 0.834649 Mg\n0.669299 0.735262 0.834649 Mg\n0.065963 0.735262 0.834649 Mg\n0.669299 0.934037 0.834649 Mg\n0.264738 0.934037 0.834649 Mg\n0.063455 0.126909 0.842865 Mg\n0.063455 0.936545 0.842865 Mg\n0.873091 0.936545 0.842865 Mg\n-0.000000 0.000000 0.000000 Rh\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh",
"density": 1.803699771780629,
"density_atomic": 0.0437477645492679,
"volume": 3428.746623866298,
"volume_molar": 13.765596532865082,
"formula_full": "Mg149 Rh1",
"formula_reduced": "Mg149Rh",
"formula_anonymous": "AB149",
"energy": -250.52508375,
"energy_per_atom": -1.670167225,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -250.52508375,
"band_gap": 0.0438,
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"is_magnetic": false,
"total_magnetization": 0.0095231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.671000Z",
"spacegroup": 187
},
{
"id": "mp-1185557",
"created_at": "2022-09-04T14:42:54.248581Z",
"structure_string": "Mg149 Bi1\n1.0\n13.857159 -8.000439 0.000000\n-0.000000 16.000879 -0.000000\n0.000000 0.000000 15.621934\nMg Bi\n149 1\ndirect\n0.796495 0.001011 -0.000000 Mg\n0.204515 0.001011 -0.000000 Mg\n0.799707 0.200292 -0.000000 Mg\n0.400585 0.200292 -0.000000 Mg\n0.600201 0.200402 -0.000000 Mg\n0.204515 0.203505 -0.000000 Mg\n0.998989 0.203505 -0.000000 Mg\n0.199845 0.399690 -0.000000 Mg\n0.799598 0.399800 -0.000000 Mg\n0.600201 0.399800 -0.000000 Mg\n0.000170 0.401199 -0.000000 Mg\n0.401030 0.401199 -0.000000 Mg\n0.000170 0.598970 -0.000000 Mg\n0.598801 0.598970 -0.000000 Mg\n0.799707 0.599415 -0.000000 Mg\n0.399880 0.600120 -0.000000 Mg\n0.200242 0.600121 -0.000000 Mg\n0.796495 0.795485 -0.000000 Mg\n0.998989 0.795485 -0.000000 Mg\n0.399880 0.799758 -0.000000 Mg\n0.199845 0.800155 -0.000000 Mg\n0.600310 0.800156 -0.000000 Mg\n0.598801 0.999830 -0.000000 Mg\n0.401030 0.999830 -0.000000 Mg\n0.466818 0.133377 0.166336 Mg\n0.666559 0.133377 0.166336 Mg\n0.466818 0.333441 0.166336 Mg\n0.866623 0.333441 0.166336 Mg\n0.666559 0.533182 0.166336 Mg\n0.866623 0.533182 0.166336 Mg\n0.666667 0.333333 0.166540 Mg\n0.266682 0.533364 0.166545 Mg\n0.266682 0.733318 0.166545 Mg\n0.466636 0.733318 0.166545 Mg\n0.066397 0.333413 0.166446 Mg\n0.267018 0.333413 0.166446 Mg\n0.666586 0.732982 0.166446 Mg\n0.066397 0.732983 0.166446 Mg\n0.666586 0.933603 0.166446 Mg\n0.267018 0.933603 0.166446 Mg\n0.466557 0.533443 0.166508 Mg\n0.066886 0.533443 0.166508 Mg\n0.466557 0.933114 0.166508 Mg\n0.267302 0.133651 0.167210 Mg\n0.866349 0.133651 0.167210 Mg\n0.866349 0.732698 0.167210 Mg\n0.067582 0.135164 0.170198 Mg\n0.864836 0.932418 0.170198 Mg\n0.067582 0.932418 0.170198 Mg\n0.199910 0.399820 0.332905 Mg\n0.199910 0.800090 0.332905 Mg\n0.600180 0.800090 0.332905 Mg\n0.799886 0.200114 0.333092 Mg\n0.400227 0.200114 0.333092 Mg\n0.799886 0.599772 0.333092 Mg\n0.600168 0.200335 0.333054 Mg\n0.799665 0.399832 0.333054 Mg\n0.600168 0.399832 0.333054 Mg\n0.399989 0.000029 0.333264 Mg\n0.600039 0.000029 0.333264 Mg\n0.999971 0.399961 0.333264 Mg\n0.399989 0.399961 0.333264 Mg\n0.999971 0.600011 0.333264 Mg\n0.600039 0.600011 0.333264 Mg\n0.399867 0.600132 0.333102 Mg\n0.200265 0.600133 0.333102 Mg\n0.399867 0.799735 0.333102 Mg\n-0.000000 0.000000 0.333757 Mg\n0.799965 0.000251 0.334357 Mg\n0.200287 0.000251 0.334357 Mg\n0.999749 0.200035 0.334357 Mg\n0.200287 0.200035 0.334357 Mg\n0.799965 0.799714 0.334357 Mg\n0.999749 0.799714 0.334357 Mg\n0.466662 0.133155 0.500000 Mg\n0.666493 0.133155 0.500000 Mg\n0.066564 0.133128 0.500000 Mg\n0.266786 0.133394 0.500000 Mg\n0.866607 0.133394 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066744 0.333443 0.500000 Mg\n0.266700 0.333443 0.500000 Mg\n0.866845 0.333507 0.500000 Mg\n0.466662 0.333507 0.500000 Mg\n0.866845 0.533338 0.500000 Mg\n0.666493 0.533338 0.500000 Mg\n0.466625 0.533375 0.500000 Mg\n0.066750 0.533375 0.500000 Mg\n0.266620 0.533240 0.500000 Mg\n0.866607 0.733214 0.500000 Mg\n0.266620 0.733380 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.066744 0.733300 0.500000 Mg\n0.666557 0.733300 0.500000 Mg\n0.466625 0.933250 0.500000 Mg\n0.266700 0.933256 0.500000 Mg\n0.666557 0.933256 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.799965 0.000251 0.665643 Mg\n0.200287 0.000251 0.665643 Mg\n0.999749 0.200035 0.665643 Mg\n0.200287 0.200035 0.665643 Mg\n0.799965 0.799714 0.665643 Mg\n0.999749 0.799714 0.665643 Mg\n0.000000 0.000000 0.666243 Mg\n0.399867 0.600132 0.666898 Mg\n0.200265 0.600133 0.666898 Mg\n0.399867 0.799735 0.666898 Mg\n0.399989 0.000029 0.666736 Mg\n0.600039 0.000029 0.666736 Mg\n0.999971 0.399961 0.666736 Mg\n0.399989 0.399961 0.666736 Mg\n0.999971 0.600011 0.666736 Mg\n0.600039 0.600011 0.666736 Mg\n0.600168 0.200335 0.666946 Mg\n0.799665 0.399832 0.666946 Mg\n0.600168 0.399832 0.666946 Mg\n0.799886 0.200114 0.666908 Mg\n0.400227 0.200114 0.666908 Mg\n0.799886 0.599772 0.666908 Mg\n0.199910 0.399820 0.667095 Mg\n0.199910 0.800090 0.667095 Mg\n0.600180 0.800090 0.667095 Mg\n0.067582 0.135164 0.829802 Mg\n0.864836 0.932418 0.829802 Mg\n0.067582 0.932418 0.829802 Mg\n0.267302 0.133651 0.832790 Mg\n0.866349 0.133651 0.832790 Mg\n0.866349 0.732698 0.832790 Mg\n0.466557 0.533443 0.833492 Mg\n0.066886 0.533443 0.833492 Mg\n0.466557 0.933114 0.833492 Mg\n0.066397 0.333413 0.833554 Mg\n0.267018 0.333413 0.833554 Mg\n0.666586 0.732982 0.833554 Mg\n0.066397 0.732983 0.833554 Mg\n0.666586 0.933603 0.833554 Mg\n0.267018 0.933603 0.833554 Mg\n0.266682 0.533364 0.833455 Mg\n0.266682 0.733318 0.833455 Mg\n0.466636 0.733318 0.833455 Mg\n0.666667 0.333333 0.833460 Mg\n0.466818 0.133377 0.833664 Mg\n0.666559 0.133377 0.833664 Mg\n0.466818 0.333441 0.833664 Mg\n0.866623 0.333441 0.833664 Mg\n0.666559 0.533182 0.833664 Mg\n0.866623 0.533182 0.833664 Mg\n0.000000 0.000000 -0.000000 Bi\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 1.8362984437972254,
"density_atomic": 0.043305037515170265,
"volume": 3463.800255280999,
"volume_molar": 13.906328467884073,
"formula_full": "Mg149 Bi1",
"formula_reduced": "Mg149Bi",
"formula_anonymous": "AB149",
"energy": -246.4498248,
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"band_gap": 0.2863000000000002,
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"updated_at": "2021-11-28T01:36:00.734000Z",
"spacegroup": 187
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{
"id": "mp-1188082",
"created_at": "2022-09-04T14:42:50.507397Z",
"structure_string": "Y1 Mg149\n1.0\n13.832188 -7.986022 -0.000000\n-0.000000 15.972043 0.000000\n0.000000 -0.000000 15.606670\nY Mg\n1 149\ndirect\n0.000000 -0.000000 0.000000 Y\n0.600035 0.200069 0.000000 Mg\n0.799431 0.200569 0.000000 Mg\n0.401138 0.200569 0.000000 Mg\n0.002875 0.204800 0.000000 Mg\n0.201925 0.204800 0.000000 Mg\n0.000132 0.400133 0.000000 Mg\n0.400002 0.400133 0.000000 Mg\n0.799931 0.399965 0.000000 Mg\n0.600035 0.399965 0.000000 Mg\n0.201543 0.403087 0.000000 Mg\n0.799431 0.598861 0.000000 Mg\n0.000132 0.599998 0.000000 Mg\n0.599867 0.599998 0.000000 Mg\n0.200463 0.600231 0.000000 Mg\n0.399769 0.600231 0.000000 Mg\n0.201543 0.798457 0.000000 Mg\n0.596913 0.798457 0.000000 Mg\n0.795200 0.798075 0.000000 Mg\n0.002875 0.798075 0.000000 Mg\n0.399769 0.799537 0.000000 Mg\n0.201925 0.997125 0.000000 Mg\n0.795200 0.997126 0.000000 Mg\n0.599867 0.999869 0.000000 Mg\n0.400002 0.999869 0.000000 Mg\n0.868030 0.131970 0.164720 Mg\n0.263941 0.131970 0.164720 Mg\n0.868030 0.736059 0.164720 Mg\n0.666667 0.333333 0.166154 Mg\n0.667335 0.132970 0.166526 Mg\n0.465635 0.132971 0.166526 Mg\n0.465635 0.332664 0.166526 Mg\n0.867030 0.332665 0.166526 Mg\n0.867030 0.534365 0.166526 Mg\n0.667335 0.534365 0.166526 Mg\n0.466653 0.533347 0.167236 Mg\n0.066694 0.533347 0.167236 Mg\n0.466653 0.933306 0.167236 Mg\n0.267139 0.534278 0.167366 Mg\n0.267139 0.732861 0.167366 Mg\n0.465722 0.732861 0.167366 Mg\n0.067971 0.335583 0.167677 Mg\n0.267611 0.335583 0.167677 Mg\n0.067971 0.732389 0.167677 Mg\n0.664417 0.732389 0.167677 Mg\n0.664417 0.932029 0.167677 Mg\n0.267611 0.932029 0.167677 Mg\n0.067880 0.135759 0.169504 Mg\n0.864241 0.932121 0.169504 Mg\n0.067880 0.932121 0.169504 Mg\n0.399766 0.199883 0.332843 Mg\n0.800117 0.199883 0.332843 Mg\n0.800117 0.600234 0.332843 Mg\n0.600000 0.199999 0.332803 Mg\n0.800000 0.400000 0.332803 Mg\n0.600000 0.400000 0.332803 Mg\n0.200556 0.000019 0.333458 Mg\n0.799463 0.000019 0.333458 Mg\n0.999981 0.200537 0.333458 Mg\n0.200556 0.200538 0.333458 Mg\n0.799463 0.799443 0.333458 Mg\n0.999981 0.799444 0.333458 Mg\n0.400455 0.000190 0.333747 Mg\n0.599737 0.000191 0.333747 Mg\n0.999809 0.400263 0.333747 Mg\n0.400455 0.400263 0.333747 Mg\n0.599737 0.599545 0.333747 Mg\n0.999809 0.599546 0.333747 Mg\n0.400064 0.599936 0.333708 Mg\n0.199871 0.599936 0.333708 Mg\n0.400064 0.800129 0.333708 Mg\n0.200234 0.400467 0.334140 Mg\n0.599533 0.799767 0.334140 Mg\n0.200234 0.799767 0.334140 Mg\n0.000000 -0.000000 0.334692 Mg\n0.866442 0.133558 0.500000 Mg\n0.267116 0.133558 0.500000 Mg\n0.066803 0.133607 0.500000 Mg\n0.467018 0.134120 0.500000 Mg\n0.667101 0.134120 0.500000 Mg\n0.467018 0.332899 0.500000 Mg\n0.865880 0.332899 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066813 0.333594 0.500000 Mg\n0.266781 0.333594 0.500000 Mg\n0.667101 0.532981 0.500000 Mg\n0.865880 0.532982 0.500000 Mg\n0.466937 0.533063 0.500000 Mg\n0.066126 0.533063 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866442 0.732885 0.500000 Mg\n0.666406 0.733219 0.500000 Mg\n0.066813 0.733219 0.500000 Mg\n0.466461 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066803 0.933197 0.500000 Mg\n0.866393 0.933197 0.500000 Mg\n0.666406 0.933187 0.500000 Mg\n0.266781 0.933187 0.500000 Mg\n0.466937 0.933874 0.500000 Mg\n0.000000 -0.000000 0.665308 Mg\n0.200234 0.400467 0.665860 Mg\n0.599533 0.799767 0.665860 Mg\n0.200234 0.799767 0.665860 Mg\n0.400064 0.599936 0.666291 Mg\n0.199871 0.599936 0.666291 Mg\n0.400064 0.800129 0.666291 Mg\n0.400455 0.000190 0.666253 Mg\n0.599737 0.000191 0.666253 Mg\n0.999809 0.400263 0.666253 Mg\n0.400455 0.400263 0.666253 Mg\n0.599737 0.599545 0.666253 Mg\n0.999809 0.599546 0.666253 Mg\n0.200556 0.000019 0.666542 Mg\n0.799463 0.000019 0.666542 Mg\n0.999981 0.200537 0.666542 Mg\n0.200556 0.200538 0.666542 Mg\n0.799463 0.799443 0.666542 Mg\n0.999981 0.799444 0.666542 Mg\n0.600000 0.199999 0.667196 Mg\n0.800000 0.400000 0.667196 Mg\n0.600000 0.400000 0.667196 Mg\n0.399766 0.199883 0.667157 Mg\n0.800117 0.199883 0.667157 Mg\n0.800117 0.600234 0.667157 Mg\n0.067880 0.135759 0.830496 Mg\n0.864241 0.932121 0.830496 Mg\n0.067880 0.932121 0.830496 Mg\n0.067971 0.335583 0.832323 Mg\n0.267611 0.335583 0.832323 Mg\n0.067971 0.732389 0.832323 Mg\n0.664417 0.732389 0.832323 Mg\n0.664417 0.932029 0.832323 Mg\n0.267611 0.932029 0.832323 Mg\n0.267139 0.534278 0.832634 Mg\n0.267139 0.732861 0.832634 Mg\n0.465722 0.732861 0.832634 Mg\n0.466653 0.533347 0.832764 Mg\n0.066694 0.533347 0.832764 Mg\n0.466653 0.933306 0.832764 Mg\n0.667335 0.132970 0.833474 Mg\n0.465635 0.132971 0.833474 Mg\n0.465635 0.332664 0.833474 Mg\n0.867030 0.332665 0.833474 Mg\n0.867030 0.534365 0.833474 Mg\n0.667335 0.534365 0.833474 Mg\n0.666667 0.333333 0.833846 Mg\n0.868030 0.131970 0.835279 Mg\n0.263941 0.131970 0.835279 Mg\n0.868030 0.736059 0.835279 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 1.7869091582098606,
"density_atomic": 0.04350404684691072,
"volume": 3447.9550954844494,
"volume_molar": 13.842713946111065,
"formula_full": "Y1 Mg149",
"formula_reduced": "YMg149",
"formula_anonymous": "AB149",
"energy": -248.82361606,
"energy_per_atom": -1.6588241070666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.82361606,
"band_gap": 0.2634999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.033000Z",
"spacegroup": 187
},
{
"id": "mp-1185250",
"created_at": "2022-09-04T14:43:47.474388Z",
"structure_string": "Er1 Mg149\n1.0\n13.825155 -7.981961 0.000000\n-0.000000 15.963920 0.000000\n0.000000 0.000000 15.603361\nEr Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Er\n0.599981 0.199963 0.000000 Mg\n0.401129 0.200564 0.000000 Mg\n0.799436 0.200564 0.000000 Mg\n0.201525 0.204155 0.000000 Mg\n0.002629 0.204155 0.000000 Mg\n0.000144 0.400095 0.000000 Mg\n0.399951 0.400095 0.000000 Mg\n0.599981 0.400019 0.000000 Mg\n0.800037 0.400019 0.000000 Mg\n0.201407 0.402814 0.000000 Mg\n0.799436 0.598871 0.000000 Mg\n0.399798 0.600202 0.000000 Mg\n0.200404 0.600202 0.000000 Mg\n0.599905 0.600048 0.000000 Mg\n0.000144 0.600049 0.000000 Mg\n0.201407 0.798593 0.000000 Mg\n0.597186 0.798593 0.000000 Mg\n0.002629 0.798475 0.000000 Mg\n0.795845 0.798475 0.000000 Mg\n0.399798 0.799596 0.000000 Mg\n0.795845 0.997371 0.000000 Mg\n0.201525 0.997371 0.000000 Mg\n0.399951 0.999857 0.000000 Mg\n0.599905 0.999857 0.000000 Mg\n0.264093 0.132047 0.164806 Mg\n0.867954 0.132047 0.164806 Mg\n0.867954 0.735907 0.164806 Mg\n0.666667 0.333333 0.166135 Mg\n0.667293 0.132961 0.166507 Mg\n0.465668 0.132961 0.166507 Mg\n0.867039 0.332707 0.166507 Mg\n0.465668 0.332707 0.166507 Mg\n0.867039 0.534332 0.166507 Mg\n0.667293 0.534332 0.166507 Mg\n0.466662 0.533338 0.167153 Mg\n0.066675 0.533338 0.167153 Mg\n0.466662 0.933325 0.167153 Mg\n0.267092 0.534183 0.167291 Mg\n0.267092 0.732908 0.167291 Mg\n0.465816 0.732908 0.167291 Mg\n0.067880 0.335396 0.167548 Mg\n0.267516 0.335396 0.167548 Mg\n0.664604 0.732484 0.167548 Mg\n0.067880 0.732484 0.167548 Mg\n0.664604 0.932119 0.167548 Mg\n0.267516 0.932119 0.167548 Mg\n0.067682 0.135363 0.169068 Mg\n0.067682 0.932318 0.169068 Mg\n0.864637 0.932319 0.169068 Mg\n0.800147 0.199854 0.332872 Mg\n0.399707 0.199854 0.332872 Mg\n0.800147 0.600294 0.332872 Mg\n0.599982 0.199966 0.332796 Mg\n0.599982 0.400017 0.332796 Mg\n0.800034 0.400018 0.332796 Mg\n0.200460 0.000015 0.333397 Mg\n0.799555 0.000015 0.333397 Mg\n0.200460 0.200445 0.333397 Mg\n0.999985 0.200445 0.333397 Mg\n0.999985 0.799540 0.333397 Mg\n0.799555 0.799540 0.333397 Mg\n0.599796 0.000173 0.333674 Mg\n0.400378 0.000173 0.333674 Mg\n0.999827 0.400204 0.333674 Mg\n0.400378 0.400205 0.333674 Mg\n0.999827 0.599622 0.333674 Mg\n0.599796 0.599623 0.333674 Mg\n0.400073 0.599926 0.333674 Mg\n0.199852 0.599927 0.333674 Mg\n0.400073 0.800148 0.333674 Mg\n0.200199 0.400398 0.334062 Mg\n0.200199 0.799801 0.334062 Mg\n0.599602 0.799801 0.334062 Mg\n0.000000 0.000000 0.334620 Mg\n0.266977 0.133489 0.500000 Mg\n0.866511 0.133489 0.500000 Mg\n0.066779 0.133559 0.500000 Mg\n0.667067 0.134069 0.500000 Mg\n0.467002 0.134070 0.500000 Mg\n0.865930 0.332932 0.500000 Mg\n0.467002 0.332932 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066731 0.333476 0.500000 Mg\n0.266746 0.333477 0.500000 Mg\n0.667067 0.532998 0.500000 Mg\n0.865930 0.532998 0.500000 Mg\n0.466958 0.533043 0.500000 Mg\n0.066085 0.533043 0.500000 Mg\n0.266731 0.533463 0.500000 Mg\n0.866511 0.733023 0.500000 Mg\n0.666524 0.733253 0.500000 Mg\n0.066731 0.733254 0.500000 Mg\n0.266731 0.733269 0.500000 Mg\n0.466537 0.733269 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.866441 0.933221 0.500000 Mg\n0.266746 0.933269 0.500000 Mg\n0.666524 0.933269 0.500000 Mg\n0.466958 0.933915 0.500000 Mg\n0.000000 0.000000 0.665380 Mg\n0.200199 0.400398 0.665938 Mg\n0.200199 0.799801 0.665938 Mg\n0.599602 0.799801 0.665938 Mg\n0.400073 0.599926 0.666327 Mg\n0.199852 0.599927 0.666327 Mg\n0.400073 0.800148 0.666327 Mg\n0.599796 0.000173 0.666325 Mg\n0.400378 0.000173 0.666325 Mg\n0.999827 0.400204 0.666325 Mg\n0.400378 0.400205 0.666325 Mg\n0.999827 0.599622 0.666325 Mg\n0.599796 0.599623 0.666325 Mg\n0.200460 0.000015 0.666604 Mg\n0.799555 0.000015 0.666604 Mg\n0.200460 0.200445 0.666604 Mg\n0.999985 0.200445 0.666604 Mg\n0.999985 0.799540 0.666604 Mg\n0.799555 0.799540 0.666604 Mg\n0.599982 0.199966 0.667204 Mg\n0.599982 0.400017 0.667204 Mg\n0.800034 0.400018 0.667204 Mg\n0.800147 0.199854 0.667128 Mg\n0.399707 0.199854 0.667128 Mg\n0.800147 0.600294 0.667128 Mg\n0.067682 0.135363 0.830932 Mg\n0.067682 0.932318 0.830932 Mg\n0.864637 0.932319 0.830932 Mg\n0.067880 0.335396 0.832452 Mg\n0.267516 0.335396 0.832452 Mg\n0.664604 0.732484 0.832452 Mg\n0.067880 0.732484 0.832452 Mg\n0.664604 0.932119 0.832452 Mg\n0.267516 0.932119 0.832452 Mg\n0.267092 0.534183 0.832710 Mg\n0.267092 0.732908 0.832710 Mg\n0.465816 0.732908 0.832710 Mg\n0.466662 0.533338 0.832847 Mg\n0.066675 0.533338 0.832847 Mg\n0.466662 0.933325 0.832847 Mg\n0.667293 0.132961 0.833493 Mg\n0.465668 0.132961 0.833493 Mg\n0.867039 0.332707 0.833493 Mg\n0.465668 0.332707 0.833493 Mg\n0.867039 0.534332 0.833493 Mg\n0.667293 0.534332 0.833493 Mg\n0.666667 0.333333 0.833865 Mg\n0.264093 0.132047 0.835195 Mg\n0.867954 0.132047 0.835195 Mg\n0.867954 0.735907 0.835195 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Er",
"Mg"
],
"chemical_system": "Er-Mg",
"density": 1.826888599655612,
"density_atomic": 0.04355756072696903,
"volume": 3443.719012188078,
"volume_molar": 13.82570708618984,
"formula_full": "Er1 Mg149",
"formula_reduced": "ErMg149",
"formula_anonymous": "AB149",
"energy": -246.87367554,
"energy_per_atom": -1.6458245035999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87367554,
"band_gap": 0.2803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.398000Z",
"spacegroup": 187
}
]
}