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{
"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,
"energy_per_atom": -1.6604803786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.07205679,
"band_gap": 0.0552999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0760802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.062000Z",
"spacegroup": 187
},
{
"id": "mp-978251",
"created_at": "2022-09-04T14:42:47.825737Z",
"structure_string": "Cs1 Mg149\n1.0\n13.813389 -7.975168 0.000000\n0.000000 15.950335 0.000000\n0.000000 0.000000 15.794103\nCs Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cs\n0.600398 0.200796 0.000000 Mg\n0.402296 0.201148 0.000000 Mg\n0.798852 0.201149 0.000000 Mg\n0.001996 0.213769 0.000000 Mg\n0.211773 0.213769 0.000000 Mg\n0.600398 0.399601 0.000000 Mg\n0.799204 0.399601 0.000000 Mg\n0.403063 0.403767 0.000000 Mg\n0.000703 0.403767 0.000000 Mg\n0.201962 0.403922 0.000000 Mg\n0.596233 0.596937 0.000000 Mg\n0.000703 0.596937 0.000000 Mg\n0.798852 0.597703 0.000000 Mg\n0.201121 0.600560 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.001996 0.788227 0.000000 Mg\n0.786231 0.788227 0.000000 Mg\n0.596078 0.798038 0.000000 Mg\n0.201962 0.798039 0.000000 Mg\n0.399440 0.798879 0.000000 Mg\n0.211773 0.998004 0.000000 Mg\n0.786231 0.998004 0.000000 Mg\n0.403063 0.999297 0.000000 Mg\n0.596233 0.999297 0.000000 Mg\n0.262819 0.131410 0.165114 Mg\n0.868590 0.131410 0.165114 Mg\n0.868590 0.737181 0.165114 Mg\n0.666666 0.333333 0.166190 Mg\n0.465509 0.132801 0.166366 Mg\n0.667291 0.132801 0.166366 Mg\n0.465509 0.332709 0.166366 Mg\n0.867199 0.332709 0.166366 Mg\n0.867199 0.534490 0.166366 Mg\n0.667291 0.534490 0.166366 Mg\n0.267108 0.534215 0.167237 Mg\n0.465784 0.732892 0.167237 Mg\n0.267108 0.732892 0.167237 Mg\n0.466548 0.533451 0.167962 Mg\n0.066903 0.533451 0.167962 Mg\n0.466548 0.933097 0.167962 Mg\n0.268865 0.336566 0.168102 Mg\n0.067701 0.336567 0.168102 Mg\n0.663434 0.731134 0.168102 Mg\n0.067701 0.731134 0.168102 Mg\n0.268865 0.932299 0.168102 Mg\n0.663434 0.932299 0.168102 Mg\n0.071126 0.142251 0.177182 Mg\n0.857749 0.928874 0.177182 Mg\n0.071126 0.928874 0.177182 Mg\n0.399909 0.199954 0.332523 Mg\n0.800046 0.199955 0.332523 Mg\n0.800046 0.600092 0.332523 Mg\n0.600047 0.200094 0.333046 Mg\n0.799905 0.399953 0.333046 Mg\n0.600047 0.399953 0.333046 Mg\n0.199801 0.599900 0.333766 Mg\n0.400100 0.599900 0.333766 Mg\n0.400100 0.800199 0.333766 Mg\n0.199927 0.399854 0.333705 Mg\n0.600146 0.800073 0.333705 Mg\n0.199927 0.800073 0.333705 Mg\n0.400832 0.000250 0.333901 Mg\n0.599417 0.000250 0.333901 Mg\n0.400832 0.400583 0.333901 Mg\n0.999749 0.400583 0.333901 Mg\n0.999749 0.599167 0.333901 Mg\n0.599417 0.599167 0.333901 Mg\n0.000000 0.000000 0.333932 Mg\n0.202151 0.000792 0.335949 Mg\n0.798642 0.000792 0.335949 Mg\n0.202151 0.201358 0.335949 Mg\n0.999208 0.201358 0.335949 Mg\n0.798642 0.797849 0.335949 Mg\n0.999208 0.797849 0.335949 Mg\n0.066744 0.133488 0.500000 Mg\n0.866214 0.133786 0.500000 Mg\n0.267572 0.133786 0.500000 Mg\n0.467054 0.134063 0.500000 Mg\n0.667009 0.134064 0.500000 Mg\n0.467054 0.332990 0.500000 Mg\n0.865937 0.332991 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.067111 0.334219 0.500000 Mg\n0.267108 0.334219 0.500000 Mg\n0.865937 0.532946 0.500000 Mg\n0.667009 0.532946 0.500000 Mg\n0.066792 0.533396 0.500000 Mg\n0.466604 0.533396 0.500000 Mg\n0.266933 0.533867 0.500000 Mg\n0.866214 0.732428 0.500000 Mg\n0.067111 0.732892 0.500000 Mg\n0.665781 0.732892 0.500000 Mg\n0.466133 0.733067 0.500000 Mg\n0.266933 0.733067 0.500000 Mg\n0.267108 0.932889 0.500000 Mg\n0.665781 0.932889 0.500000 Mg\n0.466604 0.933207 0.500000 Mg\n0.866512 0.933256 0.500000 Mg\n0.066744 0.933257 0.500000 Mg\n0.202151 0.000792 0.664051 Mg\n0.798642 0.000792 0.664051 Mg\n0.202151 0.201358 0.664051 Mg\n0.999208 0.201358 0.664051 Mg\n0.798642 0.797849 0.664051 Mg\n0.999208 0.797849 0.664051 Mg\n0.000000 0.000000 0.666068 Mg\n0.400832 0.000250 0.666099 Mg\n0.599417 0.000250 0.666099 Mg\n0.400832 0.400583 0.666099 Mg\n0.999749 0.400583 0.666099 Mg\n0.999749 0.599167 0.666099 Mg\n0.599417 0.599167 0.666099 Mg\n0.199927 0.399854 0.666295 Mg\n0.600146 0.800073 0.666295 Mg\n0.199927 0.800073 0.666295 Mg\n0.199801 0.599900 0.666233 Mg\n0.400100 0.599900 0.666233 Mg\n0.400100 0.800199 0.666233 Mg\n0.600047 0.200094 0.666954 Mg\n0.799905 0.399953 0.666954 Mg\n0.600047 0.399953 0.666954 Mg\n0.399909 0.199954 0.667477 Mg\n0.800046 0.199955 0.667477 Mg\n0.800046 0.600092 0.667477 Mg\n0.071126 0.142251 0.822818 Mg\n0.857749 0.928874 0.822818 Mg\n0.071126 0.928874 0.822818 Mg\n0.268865 0.336566 0.831898 Mg\n0.067701 0.336567 0.831898 Mg\n0.663434 0.731134 0.831898 Mg\n0.067701 0.731134 0.831898 Mg\n0.268865 0.932299 0.831898 Mg\n0.663434 0.932299 0.831898 Mg\n0.466548 0.533451 0.832038 Mg\n0.066903 0.533451 0.832038 Mg\n0.466548 0.933097 0.832038 Mg\n0.267108 0.534215 0.832763 Mg\n0.465784 0.732892 0.832763 Mg\n0.267108 0.732892 0.832763 Mg\n0.465509 0.132801 0.833634 Mg\n0.667291 0.132801 0.833634 Mg\n0.465509 0.332709 0.833634 Mg\n0.867199 0.332709 0.833634 Mg\n0.867199 0.534490 0.833634 Mg\n0.667291 0.534490 0.833634 Mg\n0.666666 0.333333 0.833811 Mg\n0.262819 0.131410 0.834886 Mg\n0.868590 0.131410 0.834886 Mg\n0.868590 0.737181 0.834886 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Cs",
"Mg"
],
"chemical_system": "Cs-Mg",
"density": 1.791508570548392,
"density_atomic": 0.04310486032087338,
"volume": 3479.886000868515,
"volume_molar": 13.970908883989122,
"formula_full": "Cs1 Mg149",
"formula_reduced": "CsMg149",
"formula_anonymous": "AB149",
"energy": -235.92929999,
"energy_per_atom": -1.5728619999333333,
"energy_above_hull": null,
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"energy_uncorrected": -235.92929999,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.002681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.411000Z",
"spacegroup": 187
},
{
"id": "mp-1185637",
"created_at": "2022-09-04T14:40:01.787856Z",
"structure_string": "Mg149 Sn1\n1.0\n13.798687 -7.966681 0.000000\n-0.000000 15.933360 -0.000000\n-0.000000 0.000000 15.547934\nMg Sn\n149 1\ndirect\n0.201597 0.000960 -0.000000 Mg\n0.799364 0.000960 -0.000000 Mg\n0.400012 0.200007 -0.000000 Mg\n0.799993 0.200007 -0.000000 Mg\n0.600004 0.200007 -0.000000 Mg\n0.999039 0.200636 -0.000000 Mg\n0.201597 0.200637 -0.000000 Mg\n0.199558 0.399118 -0.000000 Mg\n0.799993 0.399996 -0.000000 Mg\n0.600004 0.399996 -0.000000 Mg\n0.400348 0.400451 -0.000000 Mg\n0.000104 0.400451 -0.000000 Mg\n0.599549 0.599653 -0.000000 Mg\n0.000104 0.599653 -0.000000 Mg\n0.199909 0.599954 -0.000000 Mg\n0.400046 0.599954 -0.000000 Mg\n0.799993 0.599988 -0.000000 Mg\n0.999039 0.798403 -0.000000 Mg\n0.799364 0.798404 -0.000000 Mg\n0.400046 0.800091 -0.000000 Mg\n0.600881 0.800441 -0.000000 Mg\n0.199558 0.800441 -0.000000 Mg\n0.599549 0.999897 -0.000000 Mg\n0.400348 0.999897 -0.000000 Mg\n0.066341 0.332897 0.166259 Mg\n0.266556 0.332897 0.166259 Mg\n0.066341 0.733444 0.166259 Mg\n0.667103 0.733444 0.166259 Mg\n0.667103 0.933659 0.166259 Mg\n0.266556 0.933659 0.166259 Mg\n0.466797 0.133322 0.166421 Mg\n0.666524 0.133322 0.166421 Mg\n0.466797 0.333476 0.166421 Mg\n0.866678 0.333476 0.166421 Mg\n0.666524 0.533203 0.166421 Mg\n0.866678 0.533203 0.166421 Mg\n0.666667 0.333333 0.166603 Mg\n0.266541 0.533081 0.166521 Mg\n0.466919 0.733459 0.166521 Mg\n0.266541 0.733460 0.166521 Mg\n0.466611 0.533389 0.166464 Mg\n0.066777 0.533389 0.166464 Mg\n0.466611 0.933223 0.166464 Mg\n0.866303 0.133697 0.167249 Mg\n0.267395 0.133697 0.167249 Mg\n0.866303 0.732605 0.167249 Mg\n0.066838 0.133676 0.167824 Mg\n0.866324 0.933162 0.167824 Mg\n0.066838 0.933162 0.167824 Mg\n0.199914 0.399827 0.332934 Mg\n0.600173 0.800086 0.332934 Mg\n0.199914 0.800086 0.332934 Mg\n0.399892 0.999994 0.333148 Mg\n0.600102 0.999995 0.333148 Mg\n0.000005 0.399898 0.333148 Mg\n0.399892 0.399898 0.333148 Mg\n0.000005 0.600108 0.333148 Mg\n0.600102 0.600108 0.333148 Mg\n0.600024 0.200047 0.333063 Mg\n0.600024 0.399976 0.333063 Mg\n0.799953 0.399977 0.333063 Mg\n-0.000000 0.000000 0.333517 Mg\n0.400118 0.200059 0.333226 Mg\n0.799940 0.200060 0.333226 Mg\n0.799940 0.599881 0.333226 Mg\n0.200042 0.600022 0.333101 Mg\n0.399978 0.600022 0.333101 Mg\n0.399978 0.799957 0.333101 Mg\n0.199830 0.000062 0.333793 Mg\n0.800232 0.000062 0.333793 Mg\n0.199830 0.199768 0.333793 Mg\n0.999938 0.199768 0.333793 Mg\n0.999938 0.800170 0.333793 Mg\n0.800232 0.800170 0.333793 Mg\n0.066561 0.133121 0.500000 Mg\n0.666495 0.133134 0.500000 Mg\n0.466639 0.133134 0.500000 Mg\n0.866746 0.133254 0.500000 Mg\n0.266508 0.133254 0.500000 Mg\n0.266619 0.333226 0.500000 Mg\n0.066606 0.333227 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466639 0.333505 0.500000 Mg\n0.866866 0.333505 0.500000 Mg\n0.666495 0.533361 0.500000 Mg\n0.866866 0.533361 0.500000 Mg\n0.266507 0.533015 0.500000 Mg\n0.466692 0.533308 0.500000 Mg\n0.066616 0.533308 0.500000 Mg\n0.266507 0.733492 0.500000 Mg\n0.466985 0.733493 0.500000 Mg\n0.866746 0.733492 0.500000 Mg\n0.666774 0.733380 0.500000 Mg\n0.066606 0.733380 0.500000 Mg\n0.466692 0.933384 0.500000 Mg\n0.266619 0.933394 0.500000 Mg\n0.666774 0.933395 0.500000 Mg\n0.066561 0.933439 0.500000 Mg\n0.866879 0.933439 0.500000 Mg\n0.199830 0.000062 0.666208 Mg\n0.800232 0.000062 0.666208 Mg\n0.199830 0.199768 0.666208 Mg\n0.999938 0.199768 0.666208 Mg\n0.999938 0.800170 0.666208 Mg\n0.800232 0.800170 0.666208 Mg\n0.200042 0.600022 0.666900 Mg\n0.399978 0.600022 0.666900 Mg\n0.399978 0.799957 0.666900 Mg\n0.400118 0.200059 0.666775 Mg\n0.799940 0.200060 0.666775 Mg\n0.799940 0.599881 0.666775 Mg\n-0.000000 0.000000 0.666483 Mg\n0.600024 0.200047 0.666937 Mg\n0.600024 0.399976 0.666937 Mg\n0.799953 0.399977 0.666937 Mg\n0.399892 0.999994 0.666852 Mg\n0.600102 0.999995 0.666852 Mg\n0.000005 0.399898 0.666852 Mg\n0.399892 0.399898 0.666852 Mg\n0.000005 0.600108 0.666852 Mg\n0.600102 0.600108 0.666852 Mg\n0.199914 0.399827 0.667066 Mg\n0.600173 0.800086 0.667066 Mg\n0.199914 0.800086 0.667066 Mg\n0.066838 0.133676 0.832176 Mg\n0.866324 0.933162 0.832176 Mg\n0.066838 0.933162 0.832176 Mg\n0.866303 0.133697 0.832751 Mg\n0.267395 0.133697 0.832751 Mg\n0.866303 0.732605 0.832751 Mg\n0.466611 0.533389 0.833535 Mg\n0.066777 0.533389 0.833535 Mg\n0.466611 0.933223 0.833535 Mg\n0.266541 0.533081 0.833479 Mg\n0.466919 0.733459 0.833479 Mg\n0.266541 0.733460 0.833479 Mg\n0.666667 0.333333 0.833397 Mg\n0.466797 0.133322 0.833579 Mg\n0.666524 0.133322 0.833579 Mg\n0.466797 0.333476 0.833579 Mg\n0.866678 0.333476 0.833579 Mg\n0.666524 0.533203 0.833579 Mg\n0.866678 0.533203 0.833579 Mg\n0.066341 0.332897 0.833740 Mg\n0.266556 0.332897 0.833740 Mg\n0.066341 0.733444 0.833740 Mg\n0.667103 0.733444 0.833740 Mg\n0.667103 0.933659 0.833740 Mg\n0.266556 0.933659 0.833740 Mg\n-0.000000 0.000000 -0.000000 Sn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 1.8168575479052917,
"density_atomic": 0.043880689028136056,
"volume": 3418.3601789803442,
"volume_molar": 13.723897444132286,
"formula_full": "Mg149 Sn1",
"formula_reduced": "Mg149Sn",
"formula_anonymous": "AB149",
"energy": -247.01948261,
"energy_per_atom": -1.6467965507333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.01948261,
"band_gap": 0.4155999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.535000Z",
"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-1185639",
"created_at": "2022-09-04T14:40:08.800949Z",
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"updated_at": "2021-11-28T01:34:46.475000Z",
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{
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{
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"created_at": "2022-09-04T14:42:24.609372Z",
"structure_string": "Mg149 I1\n1.0\n13.786166 -7.959450 0.000000\n0.000000 15.918902 0.000000\n-0.000000 -0.000000 15.601034\nMg I\n149 1\ndirect\n0.207051 0.001150 0.000000 Mg\n0.794100 0.001151 0.000000 Mg\n0.799297 0.200703 0.000000 Mg\n0.401406 0.200703 0.000000 Mg\n0.600501 0.201002 0.000000 Mg\n0.998850 0.205900 0.000000 Mg\n0.207051 0.205900 0.000000 Mg\n0.600501 0.399498 0.000000 Mg\n0.798998 0.399498 0.000000 Mg\n0.200160 0.400320 0.000000 Mg\n0.000484 0.402261 0.000000 Mg\n0.401777 0.402261 0.000000 Mg\n0.597738 0.598223 0.000000 Mg\n0.000484 0.598223 0.000000 Mg\n0.799297 0.598595 0.000000 Mg\n0.399487 0.600513 0.000000 Mg\n0.201026 0.600513 0.000000 Mg\n0.794100 0.792949 0.000000 Mg\n0.998850 0.792949 0.000000 Mg\n0.399487 0.798974 0.000000 Mg\n0.200160 0.799840 0.000000 Mg\n0.599680 0.799840 0.000000 Mg\n0.401777 0.999516 0.000000 Mg\n0.597738 0.999516 0.000000 Mg\n0.666667 0.333333 0.166108 Mg\n0.666850 0.133330 0.166232 Mg\n0.466481 0.133331 0.166232 Mg\n0.866670 0.333150 0.166232 Mg\n0.466481 0.333150 0.166232 Mg\n0.666850 0.533520 0.166232 Mg\n0.866670 0.533520 0.166232 Mg\n0.266691 0.533380 0.166473 Mg\n0.466619 0.733309 0.166473 Mg\n0.266691 0.733309 0.166473 Mg\n0.267135 0.333746 0.166766 Mg\n0.066610 0.333746 0.166766 Mg\n0.666254 0.732865 0.166766 Mg\n0.066610 0.732865 0.166766 Mg\n0.267135 0.933390 0.166766 Mg\n0.666254 0.933390 0.166766 Mg\n0.266006 0.133003 0.167043 Mg\n0.866998 0.133003 0.167043 Mg\n0.866998 0.733994 0.167043 Mg\n0.067059 0.533529 0.166953 Mg\n0.466471 0.533529 0.166953 Mg\n0.466471 0.932941 0.166953 Mg\n0.068315 0.136630 0.172442 Mg\n0.068315 0.931685 0.172442 Mg\n0.863369 0.931685 0.172442 Mg\n0.799961 0.200039 0.332773 Mg\n0.400079 0.200039 0.332773 Mg\n0.799961 0.599922 0.332773 Mg\n0.000000 0.000000 0.332897 Mg\n0.199845 0.399690 0.332841 Mg\n0.199845 0.800154 0.332841 Mg\n0.600309 0.800155 0.332841 Mg\n0.600201 0.200403 0.332898 Mg\n0.600201 0.399798 0.332898 Mg\n0.799597 0.399798 0.332898 Mg\n0.399876 0.600124 0.333127 Mg\n0.200249 0.600124 0.333127 Mg\n0.399876 0.799751 0.333127 Mg\n0.400324 0.000041 0.333571 Mg\n0.599718 0.000041 0.333571 Mg\n0.400324 0.400282 0.333571 Mg\n0.999959 0.400282 0.333571 Mg\n0.599718 0.599676 0.333571 Mg\n0.999959 0.599676 0.333571 Mg\n0.799327 0.000290 0.335050 Mg\n0.200962 0.000290 0.335050 Mg\n0.999710 0.200672 0.335050 Mg\n0.200962 0.200673 0.335050 Mg\n0.999710 0.799038 0.335050 Mg\n0.799327 0.799038 0.335050 Mg\n0.066564 0.133128 0.500000 Mg\n0.466636 0.133348 0.500000 Mg\n0.666712 0.133348 0.500000 Mg\n0.866347 0.133653 0.500000 Mg\n0.267304 0.133653 0.500000 Mg\n0.866652 0.333289 0.500000 Mg\n0.466636 0.333289 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266700 0.333906 0.500000 Mg\n0.067206 0.333906 0.500000 Mg\n0.866652 0.533364 0.500000 Mg\n0.666712 0.533364 0.500000 Mg\n0.066758 0.533379 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.266746 0.533493 0.500000 Mg\n0.866347 0.732695 0.500000 Mg\n0.666094 0.733300 0.500000 Mg\n0.067206 0.733300 0.500000 Mg\n0.466507 0.733254 0.500000 Mg\n0.266746 0.733254 0.500000 Mg\n0.666094 0.932794 0.500000 Mg\n0.266700 0.932794 0.500000 Mg\n0.466621 0.933242 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.799327 0.000290 0.664950 Mg\n0.200962 0.000290 0.664950 Mg\n0.999710 0.200672 0.664950 Mg\n0.200962 0.200673 0.664950 Mg\n0.999710 0.799038 0.664950 Mg\n0.799327 0.799038 0.664950 Mg\n0.400324 0.000041 0.666429 Mg\n0.599718 0.000041 0.666429 Mg\n0.400324 0.400282 0.666429 Mg\n0.999959 0.400282 0.666429 Mg\n0.599718 0.599676 0.666429 Mg\n0.999959 0.599676 0.666429 Mg\n0.399876 0.600124 0.666872 Mg\n0.200249 0.600124 0.666872 Mg\n0.399876 0.799751 0.666872 Mg\n0.600201 0.200403 0.667102 Mg\n0.600201 0.399798 0.667102 Mg\n0.799597 0.399798 0.667102 Mg\n0.199845 0.399690 0.667159 Mg\n0.199845 0.800154 0.667159 Mg\n0.600309 0.800155 0.667159 Mg\n0.000000 0.000000 0.667103 Mg\n0.799961 0.200039 0.667226 Mg\n0.400079 0.200039 0.667226 Mg\n0.799961 0.599922 0.667226 Mg\n0.068315 0.136630 0.827558 Mg\n0.068315 0.931685 0.827558 Mg\n0.863369 0.931685 0.827558 Mg\n0.067059 0.533529 0.833046 Mg\n0.466471 0.533529 0.833046 Mg\n0.466471 0.932941 0.833046 Mg\n0.266006 0.133003 0.832957 Mg\n0.866998 0.133003 0.832957 Mg\n0.866998 0.733994 0.832957 Mg\n0.267135 0.333746 0.833234 Mg\n0.066610 0.333746 0.833234 Mg\n0.666254 0.732865 0.833234 Mg\n0.066610 0.732865 0.833234 Mg\n0.267135 0.933390 0.833234 Mg\n0.666254 0.933390 0.833234 Mg\n0.266691 0.533380 0.833527 Mg\n0.466619 0.733309 0.833527 Mg\n0.266691 0.733309 0.833527 Mg\n0.666850 0.133330 0.833768 Mg\n0.466481 0.133331 0.833768 Mg\n0.866670 0.333150 0.833768 Mg\n0.466481 0.333150 0.833768 Mg\n0.666850 0.533520 0.833768 Mg\n0.866670 0.533520 0.833768 Mg\n0.666667 0.333333 0.833892 Mg\n0.000000 0.000000 0.000000 I\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"I"
],
"chemical_system": "I-Mg",
"density": 1.8179384538556742,
"density_atomic": 0.043810808011128376,
"volume": 3423.812680238596,
"volume_molar": 13.745787930846465,
"formula_full": "Mg149 I1",
"formula_reduced": "Mg149I",
"formula_anonymous": "AB149",
"energy": -243.58182932,
"energy_per_atom": -1.6238788621333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.20282932,
"band_gap": 0.0012999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.572000Z",
"spacegroup": 187
},
{
"id": "mp-1185578",
"created_at": "2022-09-04T14:41:53.387791Z",
"structure_string": "Mg149 S1\n1.0\n13.774409 -7.952662 -0.000000\n0.000000 15.905325 0.000000\n0.000000 -0.000000 15.595728\nMg S\n149 1\ndirect\n0.802670 0.001898 -0.000000 Mg\n0.199229 0.001898 -0.000000 Mg\n0.199229 0.197330 -0.000000 Mg\n0.998102 0.197331 -0.000000 Mg\n0.800308 0.199692 -0.000000 Mg\n0.399385 0.199692 -0.000000 Mg\n0.600414 0.200827 -0.000000 Mg\n0.199111 0.398223 -0.000000 Mg\n0.600414 0.399586 -0.000000 Mg\n0.799174 0.399586 -0.000000 Mg\n0.000269 0.400244 -0.000000 Mg\n0.399976 0.400244 -0.000000 Mg\n0.599756 0.600024 -0.000000 Mg\n0.000269 0.600024 -0.000000 Mg\n0.399566 0.600435 -0.000000 Mg\n0.200869 0.600435 -0.000000 Mg\n0.800308 0.600615 -0.000000 Mg\n0.399566 0.799131 -0.000000 Mg\n0.601777 0.800889 -0.000000 Mg\n0.199111 0.800889 -0.000000 Mg\n0.998102 0.800771 -0.000000 Mg\n0.802670 0.800771 -0.000000 Mg\n0.599756 0.999731 -0.000000 Mg\n0.399976 0.999731 -0.000000 Mg\n0.065390 0.130779 0.164866 Mg\n0.065390 0.934610 0.164866 Mg\n0.869221 0.934611 0.164866 Mg\n0.265764 0.331962 0.165586 Mg\n0.066198 0.331962 0.165586 Mg\n0.668038 0.734236 0.165586 Mg\n0.066198 0.734236 0.165586 Mg\n0.668038 0.933802 0.165586 Mg\n0.265764 0.933802 0.165586 Mg\n0.266353 0.532705 0.165843 Mg\n0.266353 0.733647 0.165843 Mg\n0.467294 0.733647 0.165843 Mg\n0.666666 0.333333 0.165932 Mg\n0.466607 0.133617 0.166091 Mg\n0.667011 0.133618 0.166091 Mg\n0.866382 0.332988 0.166091 Mg\n0.466607 0.332989 0.166091 Mg\n0.667011 0.533392 0.166091 Mg\n0.866382 0.533392 0.166091 Mg\n0.066898 0.533449 0.166068 Mg\n0.466551 0.533450 0.166068 Mg\n0.466551 0.933102 0.166068 Mg\n0.266925 0.133463 0.167079 Mg\n0.866537 0.133463 0.167079 Mg\n0.866537 0.733074 0.167079 Mg\n0.000000 0.000000 0.331021 Mg\n0.199877 0.399756 0.332183 Mg\n0.199877 0.800123 0.332183 Mg\n0.600245 0.800123 0.332183 Mg\n0.399808 0.600192 0.332567 Mg\n0.200385 0.600192 0.332567 Mg\n0.399808 0.799614 0.332567 Mg\n0.600209 0.200419 0.332670 Mg\n0.799580 0.399791 0.332670 Mg\n0.600209 0.399791 0.332670 Mg\n0.800174 0.199826 0.332687 Mg\n0.399652 0.199826 0.332687 Mg\n0.800174 0.600348 0.332687 Mg\n0.399939 0.999775 0.333114 Mg\n0.599837 0.999776 0.333114 Mg\n0.000224 0.400164 0.333114 Mg\n0.399939 0.400164 0.333114 Mg\n0.000224 0.600061 0.333114 Mg\n0.599837 0.600061 0.333114 Mg\n0.199539 0.999793 0.333567 Mg\n0.800254 0.999793 0.333567 Mg\n0.199539 0.199746 0.333567 Mg\n0.000207 0.199746 0.333567 Mg\n0.800254 0.800461 0.333567 Mg\n0.000207 0.800461 0.333567 Mg\n0.066367 0.132735 0.500000 Mg\n0.266604 0.133302 0.500000 Mg\n0.866698 0.133302 0.500000 Mg\n0.466498 0.133046 0.500000 Mg\n0.666547 0.133046 0.500000 Mg\n0.066895 0.333131 0.500000 Mg\n0.266236 0.333131 0.500000 Mg\n0.466498 0.333452 0.500000 Mg\n0.866954 0.333452 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266329 0.532659 0.500000 Mg\n0.666547 0.533501 0.500000 Mg\n0.866954 0.533501 0.500000 Mg\n0.466643 0.533356 0.500000 Mg\n0.066713 0.533357 0.500000 Mg\n0.467341 0.733671 0.500000 Mg\n0.266329 0.733671 0.500000 Mg\n0.866698 0.733396 0.500000 Mg\n0.066895 0.733764 0.500000 Mg\n0.666869 0.733764 0.500000 Mg\n0.466643 0.933287 0.500000 Mg\n0.666869 0.933105 0.500000 Mg\n0.266236 0.933105 0.500000 Mg\n0.066367 0.933633 0.500000 Mg\n0.867265 0.933633 0.500000 Mg\n0.199539 0.999793 0.666433 Mg\n0.800254 0.999793 0.666433 Mg\n0.199539 0.199746 0.666433 Mg\n0.000207 0.199746 0.666433 Mg\n0.800254 0.800461 0.666433 Mg\n0.000207 0.800461 0.666433 Mg\n0.399939 0.999775 0.666885 Mg\n0.599837 0.999776 0.666885 Mg\n0.000224 0.400164 0.666885 Mg\n0.399939 0.400164 0.666885 Mg\n0.000224 0.600061 0.666885 Mg\n0.599837 0.600061 0.666885 Mg\n0.800174 0.199826 0.667312 Mg\n0.399652 0.199826 0.667312 Mg\n0.800174 0.600348 0.667312 Mg\n0.600209 0.200419 0.667330 Mg\n0.799580 0.399791 0.667330 Mg\n0.600209 0.399791 0.667330 Mg\n0.399808 0.600192 0.667433 Mg\n0.200385 0.600192 0.667433 Mg\n0.399808 0.799614 0.667433 Mg\n0.199877 0.399756 0.667818 Mg\n0.199877 0.800123 0.667818 Mg\n0.600245 0.800123 0.667818 Mg\n0.000000 0.000000 0.668979 Mg\n0.266925 0.133463 0.832921 Mg\n0.866537 0.133463 0.832921 Mg\n0.866537 0.733074 0.832921 Mg\n0.066898 0.533449 0.833932 Mg\n0.466551 0.533450 0.833932 Mg\n0.466551 0.933102 0.833932 Mg\n0.466607 0.133617 0.833909 Mg\n0.667011 0.133618 0.833909 Mg\n0.866382 0.332988 0.833909 Mg\n0.466607 0.332989 0.833909 Mg\n0.667011 0.533392 0.833909 Mg\n0.866382 0.533392 0.833909 Mg\n0.666666 0.333333 0.834067 Mg\n0.266353 0.532705 0.834158 Mg\n0.266353 0.733647 0.834158 Mg\n0.467294 0.733647 0.834158 Mg\n0.265764 0.331962 0.834413 Mg\n0.066198 0.331962 0.834413 Mg\n0.668038 0.734236 0.834413 Mg\n0.066198 0.734236 0.834413 Mg\n0.668038 0.933802 0.834413 Mg\n0.265764 0.933802 0.834413 Mg\n0.065390 0.130779 0.835134 Mg\n0.065390 0.934610 0.835134 Mg\n0.869221 0.934611 0.835134 Mg\n0.000000 0.000000 -0.000000 S\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"S"
],
"chemical_system": "Mg-S",
"density": 1.7755717383452254,
"density_atomic": 0.04390056250628035,
"volume": 3416.812711193421,
"volume_molar": 13.717684731576005,
"formula_full": "Mg149 S1",
"formula_reduced": "Mg149S",
"formula_anonymous": "AB149",
"energy": -247.3030997,
"energy_per_atom": -1.6486873313333332,
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"is_stable": null,
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"energy_uncorrected": -246.80009970000003,
"band_gap": 0.1533000000000002,
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"total_magnetization": 0.0001878,
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"updated_at": "2021-11-28T01:35:36.076000Z",
"spacegroup": 187
},
{
"id": "mp-1185573",
"created_at": "2022-09-04T14:41:55.544071Z",
"structure_string": "Mg149 Au1\n1.0\n13.745954 -7.936236 -0.000000\n-0.000000 15.872469 0.000000\n-0.000000 0.000000 15.575823\nMg Au\n149 1\ndirect\n0.399023 0.000033 -0.000000 Mg\n0.601010 0.000033 0.000000 Mg\n0.195310 0.001568 -0.000000 Mg\n0.806259 0.001568 -0.000000 Mg\n0.998432 0.193742 0.000000 Mg\n0.195310 0.193742 0.000000 Mg\n0.800762 0.199238 -0.000000 Mg\n0.398476 0.199238 -0.000000 Mg\n0.599836 0.199673 -0.000000 Mg\n0.198747 0.397495 0.000000 Mg\n0.399023 0.398989 -0.000000 Mg\n0.999967 0.398990 -0.000000 Mg\n0.800327 0.400164 0.000000 Mg\n0.599836 0.400164 0.000000 Mg\n0.199758 0.599879 0.000000 Mg\n0.400121 0.599879 0.000000 Mg\n0.999967 0.600978 0.000000 Mg\n0.601010 0.600977 0.000000 Mg\n0.800762 0.601524 -0.000000 Mg\n0.400121 0.800242 -0.000000 Mg\n0.602505 0.801253 -0.000000 Mg\n0.198747 0.801253 -0.000000 Mg\n0.998432 0.804690 0.000000 Mg\n0.806259 0.804690 0.000000 Mg\n0.064862 0.129724 0.161936 Mg\n0.870276 0.935138 0.161936 Mg\n0.064862 0.935138 0.161936 Mg\n0.066023 0.331514 0.165782 Mg\n0.265492 0.331514 0.165782 Mg\n0.066023 0.734508 0.165782 Mg\n0.668486 0.734508 0.165782 Mg\n0.265492 0.933977 0.165782 Mg\n0.668486 0.933977 0.165782 Mg\n0.266310 0.532620 0.166223 Mg\n0.266310 0.733689 0.166223 Mg\n0.467380 0.733690 0.166223 Mg\n0.066616 0.533308 0.166279 Mg\n0.466692 0.533308 0.166279 Mg\n0.466692 0.933383 0.166279 Mg\n0.467047 0.133490 0.166593 Mg\n0.666443 0.133490 0.166593 Mg\n0.467047 0.333557 0.166593 Mg\n0.866511 0.333558 0.166593 Mg\n0.866511 0.532953 0.166593 Mg\n0.666443 0.532953 0.166593 Mg\n0.666667 0.333333 0.166694 Mg\n0.267999 0.134000 0.167389 Mg\n0.866001 0.134000 0.167389 Mg\n0.866001 0.732001 0.167389 Mg\n0.000000 -0.000000 0.331622 Mg\n0.800587 0.999763 0.332484 Mg\n0.199176 0.999763 0.332484 Mg\n0.199176 0.199413 0.332484 Mg\n0.000237 0.199414 0.332484 Mg\n0.000237 0.800823 0.332484 Mg\n0.800587 0.800824 0.332484 Mg\n0.600277 0.999871 0.332897 Mg\n0.399595 0.999871 0.332897 Mg\n0.399595 0.399722 0.332897 Mg\n0.000129 0.399723 0.332897 Mg\n0.600277 0.600404 0.332897 Mg\n0.000129 0.600405 0.332897 Mg\n0.199881 0.399762 0.332916 Mg\n0.600238 0.800118 0.332916 Mg\n0.199881 0.800119 0.332916 Mg\n0.200016 0.600008 0.333178 Mg\n0.399991 0.600009 0.333178 Mg\n0.399991 0.799984 0.333178 Mg\n0.599919 0.199837 0.333354 Mg\n0.800163 0.400082 0.333354 Mg\n0.599919 0.400082 0.333354 Mg\n0.399881 0.199940 0.333543 Mg\n0.800059 0.199941 0.333543 Mg\n0.800059 0.600119 0.333543 Mg\n0.066550 0.133100 0.500000 Mg\n0.266341 0.133170 0.500000 Mg\n0.866830 0.133170 0.500000 Mg\n0.466702 0.133247 0.500000 Mg\n0.666545 0.133247 0.500000 Mg\n0.266524 0.332955 0.500000 Mg\n0.066429 0.332955 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466702 0.333455 0.500000 Mg\n0.866753 0.333456 0.500000 Mg\n0.266520 0.533042 0.500000 Mg\n0.066524 0.533262 0.500000 Mg\n0.466738 0.533262 0.500000 Mg\n0.666545 0.533298 0.500000 Mg\n0.866753 0.533298 0.500000 Mg\n0.466958 0.733479 0.500000 Mg\n0.266520 0.733479 0.500000 Mg\n0.066429 0.733475 0.500000 Mg\n0.667045 0.733475 0.500000 Mg\n0.866830 0.733659 0.500000 Mg\n0.466738 0.933476 0.500000 Mg\n0.866900 0.933450 0.500000 Mg\n0.066550 0.933450 0.500000 Mg\n0.667045 0.933571 0.500000 Mg\n0.266524 0.933571 0.500000 Mg\n0.399881 0.199940 0.666457 Mg\n0.800059 0.199941 0.666457 Mg\n0.800059 0.600119 0.666457 Mg\n0.599919 0.199837 0.666646 Mg\n0.800163 0.400082 0.666646 Mg\n0.599919 0.400082 0.666646 Mg\n0.200016 0.600008 0.666822 Mg\n0.399991 0.600009 0.666822 Mg\n0.399991 0.799984 0.666822 Mg\n0.199881 0.399762 0.667084 Mg\n0.600238 0.800118 0.667084 Mg\n0.199881 0.800119 0.667084 Mg\n0.600277 0.999871 0.667103 Mg\n0.399595 0.999871 0.667103 Mg\n0.399595 0.399722 0.667103 Mg\n0.000129 0.399723 0.667103 Mg\n0.600277 0.600404 0.667103 Mg\n0.000129 0.600405 0.667103 Mg\n0.800587 0.999763 0.667516 Mg\n0.199176 0.999763 0.667516 Mg\n0.199176 0.199413 0.667516 Mg\n0.000237 0.199414 0.667516 Mg\n0.000237 0.800823 0.667516 Mg\n0.800587 0.800824 0.667516 Mg\n0.000000 -0.000000 0.668378 Mg\n0.267999 0.134000 0.832611 Mg\n0.866001 0.134000 0.832611 Mg\n0.866001 0.732001 0.832611 Mg\n0.666667 0.333333 0.833306 Mg\n0.467047 0.133490 0.833407 Mg\n0.666443 0.133490 0.833407 Mg\n0.467047 0.333557 0.833407 Mg\n0.866511 0.333558 0.833407 Mg\n0.866511 0.532953 0.833407 Mg\n0.666443 0.532953 0.833407 Mg\n0.066616 0.533308 0.833721 Mg\n0.466692 0.533308 0.833721 Mg\n0.466692 0.933383 0.833721 Mg\n0.266310 0.532620 0.833777 Mg\n0.266310 0.733689 0.833777 Mg\n0.467380 0.733690 0.833777 Mg\n0.066023 0.331514 0.834218 Mg\n0.265492 0.331514 0.834218 Mg\n0.066023 0.734508 0.834218 Mg\n0.668486 0.734508 0.834218 Mg\n0.265492 0.933977 0.834218 Mg\n0.668486 0.933977 0.834218 Mg\n0.064862 0.129724 0.838064 Mg\n0.870276 0.935138 0.838064 Mg\n0.064862 0.935138 0.838064 Mg\n0.000000 -0.000000 -0.000000 Au\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 1.8657843998902468,
"density_atomic": 0.04413883660049004,
"volume": 3398.367776606388,
"volume_molar": 13.643632736647936,
"formula_full": "Mg149 Au1",
"formula_reduced": "Mg149Au",
"formula_anonymous": "AB149",
"energy": -246.82788634,
"energy_per_atom": -1.6455192422666667,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.5615000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0076091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.945000Z",
"spacegroup": 187
},
{
"id": "mp-1185596",
"created_at": "2022-09-04T14:43:03.408504Z",
"structure_string": "Mg149 Al1\n1.0\n13.786640 -7.959725 -0.000000\n-0.000000 15.919449 0.000000\n-0.000000 0.000000 15.573014\nMg Al\n149 1\ndirect\n0.198046 0.000832 -0.000000 Mg\n0.802786 0.000832 -0.000000 Mg\n0.999168 0.197214 -0.000000 Mg\n0.198046 0.197214 -0.000000 Mg\n0.800342 0.199658 -0.000000 Mg\n0.399316 0.199658 -0.000000 Mg\n0.599886 0.199771 -0.000000 Mg\n0.199322 0.398643 -0.000000 Mg\n0.000066 0.399563 -0.000000 Mg\n0.399497 0.399563 -0.000000 Mg\n0.800229 0.400115 -0.000000 Mg\n0.599886 0.400115 -0.000000 Mg\n0.400103 0.599896 -0.000000 Mg\n0.199793 0.599897 -0.000000 Mg\n0.000066 0.600502 -0.000000 Mg\n0.600437 0.600503 -0.000000 Mg\n0.800342 0.600684 -0.000000 Mg\n0.400103 0.800207 -0.000000 Mg\n0.199322 0.800678 -0.000000 Mg\n0.601357 0.800678 -0.000000 Mg\n0.999168 0.801954 -0.000000 Mg\n0.802786 0.801954 -0.000000 Mg\n0.600437 0.999935 -0.000000 Mg\n0.399497 0.999935 -0.000000 Mg\n0.065744 0.131488 0.164699 Mg\n0.868514 0.934257 0.164699 Mg\n0.065744 0.934257 0.164699 Mg\n0.266136 0.332434 0.166120 Mg\n0.066298 0.332434 0.166120 Mg\n0.667565 0.733864 0.166120 Mg\n0.066298 0.733864 0.166120 Mg\n0.667565 0.933702 0.166120 Mg\n0.266136 0.933702 0.166120 Mg\n0.666666 0.333333 0.166558 Mg\n0.466673 0.533327 0.166379 Mg\n0.066655 0.533327 0.166379 Mg\n0.466673 0.933346 0.166379 Mg\n0.466692 0.133275 0.166470 Mg\n0.666583 0.133275 0.166470 Mg\n0.466692 0.333418 0.166470 Mg\n0.866725 0.333418 0.166470 Mg\n0.866725 0.533308 0.166470 Mg\n0.666583 0.533308 0.166470 Mg\n0.266507 0.533015 0.166518 Mg\n0.466985 0.733493 0.166518 Mg\n0.266507 0.733493 0.166518 Mg\n0.866346 0.133654 0.167081 Mg\n0.267308 0.133654 0.167081 Mg\n0.866346 0.732692 0.167081 Mg\n0.000000 0.000000 0.332907 Mg\n0.199417 0.999841 0.333126 Mg\n0.800424 0.999841 0.333126 Mg\n0.000160 0.199576 0.333126 Mg\n0.199417 0.199577 0.333126 Mg\n0.000160 0.800583 0.333126 Mg\n0.800424 0.800583 0.333126 Mg\n0.199910 0.399820 0.333036 Mg\n0.199910 0.800090 0.333036 Mg\n0.600181 0.800091 0.333036 Mg\n0.600252 0.999971 0.333113 Mg\n0.399719 0.999971 0.333113 Mg\n0.000029 0.399748 0.333113 Mg\n0.399719 0.399748 0.333113 Mg\n0.000029 0.600281 0.333113 Mg\n0.600252 0.600282 0.333113 Mg\n0.600005 0.200010 0.333067 Mg\n0.799990 0.399995 0.333067 Mg\n0.600005 0.399996 0.333067 Mg\n0.399881 0.199940 0.333286 Mg\n0.800059 0.199941 0.333286 Mg\n0.800059 0.600119 0.333286 Mg\n0.399991 0.600008 0.333143 Mg\n0.200018 0.600009 0.333143 Mg\n0.399991 0.799982 0.333143 Mg\n0.066510 0.133019 0.500000 Mg\n0.266355 0.133178 0.500000 Mg\n0.866822 0.133178 0.500000 Mg\n0.466613 0.133167 0.500000 Mg\n0.666554 0.133167 0.500000 Mg\n0.266588 0.333015 0.500000 Mg\n0.066427 0.333015 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466613 0.333446 0.500000 Mg\n0.866833 0.333446 0.500000 Mg\n0.266520 0.533041 0.500000 Mg\n0.066472 0.533235 0.500000 Mg\n0.466765 0.533236 0.500000 Mg\n0.866833 0.533387 0.500000 Mg\n0.666554 0.533387 0.500000 Mg\n0.266520 0.733480 0.500000 Mg\n0.466959 0.733480 0.500000 Mg\n0.666985 0.733412 0.500000 Mg\n0.066427 0.733412 0.500000 Mg\n0.866822 0.733645 0.500000 Mg\n0.466765 0.933528 0.500000 Mg\n0.866981 0.933491 0.500000 Mg\n0.066510 0.933491 0.500000 Mg\n0.266588 0.933573 0.500000 Mg\n0.666985 0.933574 0.500000 Mg\n0.399991 0.600008 0.666857 Mg\n0.200018 0.600009 0.666857 Mg\n0.399991 0.799982 0.666857 Mg\n0.399881 0.199940 0.666714 Mg\n0.800059 0.199941 0.666714 Mg\n0.800059 0.600119 0.666714 Mg\n0.600005 0.200010 0.666933 Mg\n0.799990 0.399995 0.666933 Mg\n0.600005 0.399996 0.666933 Mg\n0.600252 0.999971 0.666887 Mg\n0.399719 0.999971 0.666887 Mg\n0.000029 0.399748 0.666887 Mg\n0.399719 0.399748 0.666887 Mg\n0.000029 0.600281 0.666887 Mg\n0.600252 0.600282 0.666887 Mg\n0.199910 0.399820 0.666964 Mg\n0.199910 0.800090 0.666964 Mg\n0.600181 0.800091 0.666964 Mg\n0.199417 0.999841 0.666875 Mg\n0.800424 0.999841 0.666875 Mg\n0.000160 0.199576 0.666875 Mg\n0.199417 0.199577 0.666875 Mg\n0.000160 0.800583 0.666875 Mg\n0.800424 0.800583 0.666875 Mg\n0.000000 0.000000 0.667093 Mg\n0.866346 0.133654 0.832919 Mg\n0.267308 0.133654 0.832919 Mg\n0.866346 0.732692 0.832919 Mg\n0.266507 0.533015 0.833481 Mg\n0.466985 0.733493 0.833481 Mg\n0.266507 0.733493 0.833481 Mg\n0.466692 0.133275 0.833530 Mg\n0.666583 0.133275 0.833530 Mg\n0.466692 0.333418 0.833530 Mg\n0.866725 0.333418 0.833530 Mg\n0.866725 0.533308 0.833530 Mg\n0.666583 0.533308 0.833530 Mg\n0.466673 0.533327 0.833620 Mg\n0.066655 0.533327 0.833620 Mg\n0.466673 0.933346 0.833620 Mg\n0.666666 0.333333 0.833443 Mg\n0.266136 0.332434 0.833880 Mg\n0.066298 0.332434 0.833880 Mg\n0.667565 0.733864 0.833880 Mg\n0.066298 0.733864 0.833880 Mg\n0.667565 0.933702 0.833880 Mg\n0.266136 0.933702 0.833880 Mg\n0.065744 0.131488 0.835301 Mg\n0.868514 0.934257 0.835301 Mg\n0.065744 0.934257 0.835301 Mg\n0.000000 0.000000 -0.000000 Al\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 1.7725380318731279,
"density_atomic": 0.04388661833182324,
"volume": 3417.8983412634325,
"volume_molar": 13.722043276305937,
"formula_full": "Mg149 Al1",
"formula_reduced": "Mg149Al",
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"energy": -246.27247998,
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"band_gap": 0.4983999999999997,
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"updated_at": "2021-11-28T01:36:16.552000Z",
"spacegroup": 187
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{
"id": "mp-1184337",
"created_at": "2022-09-04T14:43:04.570413Z",
"structure_string": "Ba1 Mg149\n1.0\n13.905429 -8.028307 0.000000\n0.000000 16.056614 0.000000\n0.000000 0.000000 15.684440\nBa Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.600399 0.200798 0.000000 Mg\n0.798837 0.201162 0.000000 Mg\n0.402325 0.201162 0.000000 Mg\n0.209160 0.212797 0.000000 Mg\n0.003638 0.212798 0.000000 Mg\n0.799202 0.399601 0.000000 Mg\n0.600399 0.399601 0.000000 Mg\n0.000502 0.402773 0.000000 Mg\n0.402270 0.402773 0.000000 Mg\n0.202438 0.404876 0.000000 Mg\n0.597226 0.597729 0.000000 Mg\n0.000502 0.597729 0.000000 Mg\n0.798837 0.597675 0.000000 Mg\n0.399367 0.600634 0.000000 Mg\n0.201269 0.600634 0.000000 Mg\n0.787202 0.790840 0.000000 Mg\n0.003638 0.790840 0.000000 Mg\n0.202438 0.797562 0.000000 Mg\n0.595124 0.797562 0.000000 Mg\n0.399367 0.798732 0.000000 Mg\n0.787202 0.996362 0.000000 Mg\n0.209160 0.996362 0.000000 Mg\n0.597226 0.999497 0.000000 Mg\n0.402270 0.999498 0.000000 Mg\n0.868884 0.131115 0.164358 Mg\n0.262231 0.131116 0.164358 Mg\n0.868884 0.737769 0.164358 Mg\n0.666666 0.333333 0.166036 Mg\n0.667533 0.132891 0.166461 Mg\n0.465357 0.132891 0.166461 Mg\n0.465357 0.332467 0.166461 Mg\n0.867109 0.332467 0.166461 Mg\n0.667533 0.534643 0.166461 Mg\n0.867109 0.534643 0.166461 Mg\n0.267216 0.534431 0.167431 Mg\n0.267216 0.732784 0.167431 Mg\n0.465569 0.732784 0.167431 Mg\n0.066878 0.533439 0.167796 Mg\n0.466562 0.533439 0.167796 Mg\n0.466562 0.933122 0.167796 Mg\n0.268716 0.336923 0.168288 Mg\n0.068207 0.336923 0.168288 Mg\n0.663077 0.731284 0.168288 Mg\n0.068207 0.731284 0.168288 Mg\n0.268716 0.931793 0.168288 Mg\n0.663077 0.931793 0.168288 Mg\n0.070596 0.141191 0.175920 Mg\n0.858808 0.929404 0.175920 Mg\n0.070596 0.929404 0.175920 Mg\n0.800098 0.199902 0.332566 Mg\n0.399805 0.199902 0.332566 Mg\n0.800098 0.600195 0.332566 Mg\n0.600064 0.200129 0.332854 Mg\n0.600064 0.399936 0.332854 Mg\n0.799871 0.399936 0.332854 Mg\n0.400055 0.599945 0.333788 Mg\n0.199891 0.599946 0.333788 Mg\n0.400055 0.800110 0.333788 Mg\n0.599442 0.000208 0.333953 Mg\n0.400766 0.000208 0.333953 Mg\n0.400766 0.400557 0.333953 Mg\n0.999792 0.400557 0.333953 Mg\n0.599442 0.599234 0.333953 Mg\n0.999792 0.599234 0.333953 Mg\n0.200143 0.400287 0.334047 Mg\n0.200143 0.799856 0.334047 Mg\n0.599713 0.799857 0.334047 Mg\n-0.000000 -0.000000 0.334380 Mg\n0.798716 0.000539 0.335252 Mg\n0.201823 0.000539 0.335252 Mg\n0.201823 0.201283 0.335252 Mg\n0.999461 0.201284 0.335252 Mg\n0.999461 0.798177 0.335252 Mg\n0.798716 0.798177 0.335252 Mg\n0.066754 0.133507 0.500000 Mg\n0.267472 0.133737 0.500000 Mg\n0.866264 0.133737 0.500000 Mg\n0.667215 0.134269 0.500000 Mg\n0.467054 0.134269 0.500000 Mg\n0.865731 0.332785 0.500000 Mg\n0.467054 0.332785 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.067186 0.334049 0.500000 Mg\n0.266863 0.334049 0.500000 Mg\n0.667215 0.532946 0.500000 Mg\n0.865731 0.532946 0.500000 Mg\n0.466762 0.533237 0.500000 Mg\n0.066474 0.533238 0.500000 Mg\n0.266871 0.533743 0.500000 Mg\n0.866264 0.732528 0.500000 Mg\n0.665951 0.733137 0.500000 Mg\n0.067186 0.733137 0.500000 Mg\n0.466257 0.733129 0.500000 Mg\n0.266871 0.733129 0.500000 Mg\n0.266863 0.932813 0.500000 Mg\n0.665951 0.932813 0.500000 Mg\n0.866493 0.933247 0.500000 Mg\n0.066754 0.933247 0.500000 Mg\n0.466762 0.933526 0.500000 Mg\n0.798716 0.000539 0.664748 Mg\n0.201823 0.000539 0.664748 Mg\n0.201823 0.201283 0.664748 Mg\n0.999461 0.201284 0.664748 Mg\n0.999461 0.798177 0.664748 Mg\n0.798716 0.798177 0.664748 Mg\n-0.000000 -0.000000 0.665620 Mg\n0.200143 0.400287 0.665952 Mg\n0.200143 0.799856 0.665952 Mg\n0.599713 0.799857 0.665952 Mg\n0.599442 0.000208 0.666047 Mg\n0.400766 0.000208 0.666047 Mg\n0.400766 0.400557 0.666047 Mg\n0.999792 0.400557 0.666047 Mg\n0.599442 0.599234 0.666047 Mg\n0.999792 0.599234 0.666047 Mg\n0.400055 0.599945 0.666212 Mg\n0.199891 0.599946 0.666212 Mg\n0.400055 0.800110 0.666212 Mg\n0.600064 0.200129 0.667146 Mg\n0.600064 0.399936 0.667146 Mg\n0.799871 0.399936 0.667146 Mg\n0.800098 0.199902 0.667435 Mg\n0.399805 0.199902 0.667435 Mg\n0.800098 0.600195 0.667435 Mg\n0.070596 0.141191 0.824080 Mg\n0.858808 0.929404 0.824080 Mg\n0.070596 0.929404 0.824080 Mg\n0.268716 0.336923 0.831713 Mg\n0.068207 0.336923 0.831713 Mg\n0.663077 0.731284 0.831713 Mg\n0.068207 0.731284 0.831713 Mg\n0.268716 0.931793 0.831713 Mg\n0.663077 0.931793 0.831713 Mg\n0.066878 0.533439 0.832204 Mg\n0.466562 0.533439 0.832204 Mg\n0.466562 0.933122 0.832204 Mg\n0.267216 0.534431 0.832569 Mg\n0.267216 0.732784 0.832569 Mg\n0.465569 0.732784 0.832569 Mg\n0.667533 0.132891 0.833540 Mg\n0.465357 0.132891 0.833540 Mg\n0.465357 0.332467 0.833540 Mg\n0.867109 0.332467 0.833540 Mg\n0.667533 0.534643 0.833540 Mg\n0.867109 0.534643 0.833540 Mg\n0.666666 0.333333 0.833965 Mg\n0.868884 0.131115 0.835642 Mg\n0.262231 0.131116 0.835642 Mg\n0.868884 0.737769 0.835642 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ba",
"Mg"
],
"chemical_system": "Ba-Mg",
"density": 1.78232830559186,
"density_atomic": 0.04283353156502597,
"volume": 3501.929318442577,
"volume_molar": 14.059407524821378,
"formula_full": "Ba1 Mg149",
"formula_reduced": "BaMg149",
"formula_anonymous": "AB149",
"energy": -243.17066368,
"energy_per_atom": -1.6211377578666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.17066368,
"band_gap": 0.3643999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0344587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.515000Z",
"spacegroup": 187
},
{
"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
}
]
}