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{
"id": "mp-652550",
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"structure_string": "Er90 Si54 C18\n1.0\n14.605488 0.000000 0.000000\n-7.302744 12.648724 0.000000\n0.000000 0.000000 18.860772\nEr Si C\n90 54 18\ndirect\n0.156333 0.078166 0.759423 Er\n0.822959 0.411480 0.406973 Er\n0.495031 0.747515 0.093317 Er\n0.851047 0.925524 0.917645 Er\n0.246856 0.493712 0.418805 Er\n0.332809 0.326250 0.167113 Er\n0.579215 0.420785 0.747937 Er\n0.259498 0.518996 0.756821 Er\n0.664955 0.664955 0.000000 Er\n0.326250 0.993441 0.832887 Er\n0.921834 0.078166 0.759423 Er\n0.993441 0.667191 0.167113 Er\n0.740502 0.481004 0.243179 Er\n0.661404 0.000000 0.500000 Er\n0.000000 0.335045 0.000000 Er\n1.000000 0.661404 0.500000 Er\n0.411480 0.588520 0.593027 Er\n0.074476 0.925524 0.917645 Er\n0.747515 0.495031 0.906683 Er\n0.078166 0.156333 0.240577 Er\n0.842057 0.921029 0.573524 Er\n0.921834 0.843667 0.759423 Er\n0.664955 0.000000 0.000000 Er\n0.588520 0.177041 0.406973 Er\n0.259498 0.740502 0.756821 Er\n0.078971 0.921029 0.573524 Er\n0.588520 0.411480 0.406973 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Er\n0.921029 0.078971 0.426476 Er\n0.753144 0.506288 0.581195 Er\n0.000730 0.677232 0.332469 Er\n0.148952 0.074476 0.082355 Er\n0.335045 0.000000 0.000000 Er\n0.588675 0.177350 0.079186 Er\n0.000000 0.338596 0.500000 Er\n0.420785 0.841570 0.252063 Er\n0.322768 0.999270 0.332469 Er\n0.841570 0.420785 0.747937 Er\n0.504969 0.252485 0.906683 Er\n0.673750 0.667191 0.167113 Er\n0.338596 0.000000 0.500000 Er\n0.411325 0.822650 0.920814 Er\n0.074476 0.148952 0.917645 Er\n0.676502 0.999270 0.332469 Er\n0.822650 0.411325 0.079186 Er\n0.999270 0.676502 0.667531 Er\n0.411480 0.822959 0.593027 Er\n0.588675 0.411325 0.079186 Er\n0.740502 0.259498 0.243179 Er\n0.006559 0.673750 0.832887 Er\n0.747515 0.252485 0.906683 Er\n0.921029 0.842057 0.426476 Er\n0.579215 0.158430 0.747937 Er\n0.332809 0.006559 0.167113 Er\n0.323498 0.000730 0.667531 Er\n0.158430 0.579215 0.252063 Er\n0.420785 0.579215 0.252063 Er\n0.673750 0.006559 0.167113 Er\n0.667191 0.993441 0.832887 Er\n0.200297 0.400594 0.580323 Si\n0.866916 0.133084 0.248088 Si\n0.733831 0.866916 0.751912 Si\n0.464815 0.929631 0.412495 Si\n0.464815 0.535184 0.412495 Si\n0.800123 0.199877 0.752215 Si\n0.067667 0.533833 0.749579 Si\n0.533833 0.067667 0.250421 Si\n0.133084 0.266169 0.751912 Si\n0.400594 0.200297 0.419677 Si\n0.799882 0.599765 0.079085 Si\n0.931632 0.465816 0.914072 Si\n0.200118 0.400235 0.920915 Si\n0.131156 0.868844 0.419558 Si\n0.731878 0.865939 0.089280 Si\n0.268122 0.134061 0.910720 Si\n0.866916 0.733831 0.248088 Si\n0.533833 0.466167 0.250421 Si\n0.262312 0.131156 0.580442 Si\n0.131156 0.262312 0.419558 Si\n0.865939 0.731878 0.910720 Si\n0.068368 0.534184 0.085928 Si\n0.799703 0.200297 0.419677 Si\n0.266169 0.133084 0.248088 Si\n0.800123 0.600246 0.752215 Si\n0.199877 0.399754 0.247785 Si\n0.466167 0.533833 0.749579 Si\n0.929631 0.464815 0.587505 Si\n0.133084 0.866916 0.751912 Si\n0.534184 0.068368 0.914072 Si\n0.134061 0.268122 0.089280 Si\n0.070369 0.535184 0.412495 Si\n0.466167 0.932333 0.749579 Si\n0.799703 0.599406 0.419677 Si\n0.200297 0.799703 0.580323 Si\n0.200118 0.799882 0.920915 Si\n0.535184 0.464815 0.587505 Si\n0.868844 0.737688 0.580442 Si\n0.932333 0.466167 0.250421 Si\n0.535184 0.070369 0.587505 Si\n0.400235 0.200118 0.079085 Si\n0.737688 0.868844 0.419558 Si\n0.600246 0.800123 0.247785 Si\n0.134061 0.865939 0.089280 Si\n0.599765 0.799882 0.920915 Si\n0.399754 0.199877 0.752215 Si\n0.599406 0.799703 0.580323 Si\n0.534184 0.465816 0.914072 Si\n0.865939 0.134061 0.910720 Si\n0.199877 0.800123 0.247785 Si\n0.799882 0.200118 0.079085 Si\n0.868844 0.131156 0.580442 Si\n0.465816 0.931632 0.085928 Si\n0.465816 0.534184 0.085928 Si\n0.500000 0.500000 0.500000 C\n0.666667 0.333333 0.154363 C\n0.000000 0.000000 0.827450 C\n0.333333 0.666667 0.167154 C\n0.000000 0.000000 0.172550 C\n0.666667 0.333333 0.832846 C\n0.500000 0.500000 0.000000 C\n0.333333 0.666667 0.238869 C\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.845637 C\n0.000000 0.500000 0.500000 C\n0.333333 0.666667 0.667625 C\n0.500000 0.000000 0.000000 C\n0.666667 0.333333 0.761131 C\n0.500000 0.000000 0.500000 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.666667 0.333333 0.332375 C\n",
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"elements": [
"Er",
"Si",
"C"
],
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"density": 7.9997636668045935,
"density_atomic": 0.046493555688179894,
"volume": 3484.3538551125575,
"volume_molar": 12.952635415516339,
"formula_full": "Er90 Si54 C18",
"formula_reduced": "Er5Si3C",
"formula_anonymous": "AB3C5",
"energy": -961.34711529,
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"updated_at": "2021-11-28T01:37:24.205000Z",
"spacegroup": 164
},
{
"id": "mp-1206390",
"created_at": "2022-09-04T14:43:46.172400Z",
"structure_string": "Sm2 Ag1 Sb3\n1.0\n9.256600 0.000000 0.000000\n0.000000 9.256600 0.000000\n0.000000 0.000000 40.654644\nSm Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242809 Sm\n0.500000 0.500000 0.757191 Sm\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.690803 Sb\n0.500000 0.500000 0.309197 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"volume": 3483.478680198693,
"volume_molar": 349.63331577692594,
"formula_full": "Sm2 Ag1 Sb3",
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"formula_anonymous": "AB2C3",
"energy": -11.65747469,
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"updated_at": "2021-11-28T01:36:16.024000Z",
"spacegroup": 123
},
{
"id": "mp-1199834",
"created_at": "2022-09-04T14:44:21.946486Z",
"structure_string": "Cr16 Xe20 F176\n1.0\n12.317843 -0.000000 0.000000\n0.000000 16.395018 0.000000\n0.000000 0.000000 17.242089\nCr Xe F\n16 20 176\ndirect\n0.844257 0.607226 0.361184 Cr\n0.344257 0.892774 0.638816 Cr\n0.155743 0.107226 0.138816 Cr\n0.655743 0.392774 0.861184 Cr\n0.155743 0.392774 0.638816 Cr\n0.655743 0.107226 0.361184 Cr\n0.844257 0.892774 0.861184 Cr\n0.344257 0.607226 0.138816 Cr\n0.079455 0.637082 0.228750 Cr\n0.579455 0.862918 0.771250 Cr\n0.920545 0.137082 0.271250 Cr\n0.420545 0.362918 0.728750 Cr\n0.920545 0.362918 0.771250 Cr\n0.420545 0.137082 0.228750 Cr\n0.079455 0.862918 0.728750 Cr\n0.579455 0.637082 0.271250 Cr\n0.500000 0.500000 0.500000 Xe\n-0.000000 0.000000 0.500000 Xe\n0.500000 0.000000 -0.000000 Xe\n0.000000 0.500000 -0.000000 Xe\n0.666829 0.422381 0.229817 Xe\n0.166829 0.077619 0.770183 Xe\n0.333171 0.922381 0.270183 Xe\n0.833171 0.577619 0.729817 Xe\n0.333171 0.577619 0.770183 Xe\n0.833171 0.922381 0.229817 Xe\n0.666829 0.077619 0.729817 Xe\n0.166829 0.422381 0.270183 Xe\n0.109922 0.666670 0.452967 Xe\n0.609922 0.833330 0.547033 Xe\n0.890078 0.166670 0.047033 Xe\n0.390078 0.333330 0.952967 Xe\n0.890078 0.333330 0.547033 Xe\n0.390078 0.166670 0.452967 Xe\n0.109922 0.833330 0.952967 Xe\n0.609922 0.666670 0.047033 Xe\n0.636502 0.306995 0.205114 F\n0.136502 0.193005 0.794886 F\n0.363498 0.806995 0.294886 F\n0.863498 0.693005 0.705114 F\n0.363498 0.693005 0.794886 F\n0.863498 0.806995 0.205114 F\n0.636502 0.193005 0.705114 F\n0.136502 0.306995 0.294886 F\n0.648573 0.378550 0.336507 F\n0.148573 0.121450 0.663493 F\n0.351427 0.878550 0.163493 F\n0.851427 0.621450 0.836507 F\n0.351427 0.621450 0.663493 F\n0.851427 0.878550 0.336507 F\n0.648573 0.121450 0.836507 F\n0.148573 0.378550 0.163493 F\n0.816895 0.378261 0.227810 F\n0.316895 0.121739 0.772190 F\n0.183105 0.878261 0.272190 F\n0.683105 0.621739 0.727810 F\n0.183105 0.621739 0.772190 F\n0.683105 0.878261 0.227810 F\n0.816895 0.121739 0.727810 F\n0.316895 0.378261 0.272190 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"nsites": 212,
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"elements": [
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"Xe",
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],
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"formula_full": "Cr16 Xe20 F176",
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"energy": -803.3696956900001,
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:37:26.075000Z",
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{
"id": "mp-978251",
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"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",
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"elements": [
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"elements": [
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"formula_full": "Re8 P12 Cl96",
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"updated_at": "2021-11-28T01:35:16.445000Z",
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{
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"structure_string": "Fe12 C4\n1.0\n11.873679 0.000000 0.000000\n0.000000 14.266616 0.000000\n0.000000 0.000000 20.522858\nFe C\n12 4\ndirect\n0.161527 0.669050 0.064903 Fe\n0.338473 0.169050 0.435097 Fe\n0.838473 0.330950 0.564903 Fe\n0.661527 0.830950 0.935097 Fe\n0.838473 0.330950 0.935097 Fe\n0.661527 0.830950 0.564903 Fe\n0.161527 0.669050 0.435097 Fe\n0.338473 0.169050 0.064903 Fe\n0.654210 0.525691 0.250000 Fe\n0.845790 0.025691 0.250000 Fe\n0.345790 0.474309 0.750000 Fe\n0.154210 0.974309 0.750000 Fe\n0.524608 0.504532 0.250000 C\n0.975392 0.004532 0.250000 C\n0.475392 0.495468 0.750000 C\n0.024608 0.995468 0.750000 C\n",
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{
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"elements": [
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],
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"formula_full": "Zn6 Si28 H180 C60 O8",
"formula_reduced": "Zn3Si14H90(C15O2)2",
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"updated_at": "2021-11-28T01:36:23.147000Z",
"spacegroup": 2
},
{
"id": "mp-1187791",
"created_at": "2022-09-04T14:47:15.356986Z",
"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
"formula_reduced": "SmMg149",
"formula_anonymous": "AB149",
"energy": -246.89239843,
"energy_per_atom": -1.6459493228666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89239843,
"band_gap": 0.2118999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
},
{
"id": "mp-1184537",
"created_at": "2022-09-04T14:44:42.508152Z",
"structure_string": "Dy1 Mg149\n1.0\n13.866570 -8.005872 0.000000\n0.000000 16.011743 0.000000\n0.000000 0.000000 15.641414\nDy Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Dy\n0.600072 0.200144 -0.000000 Mg\n0.799376 0.200624 -0.000000 Mg\n0.401247 0.200624 -0.000000 Mg\n0.002822 0.204872 -0.000000 Mg\n0.202050 0.204872 -0.000000 Mg\n0.000150 0.400229 -0.000000 Mg\n0.400079 0.400229 -0.000000 Mg\n0.799856 0.399928 -0.000000 Mg\n0.600072 0.399928 -0.000000 Mg\n0.201570 0.403139 -0.000000 Mg\n0.799376 0.598753 -0.000000 Mg\n0.200502 0.600251 -0.000000 Mg\n0.399749 0.600251 -0.000000 Mg\n0.000150 0.599921 -0.000000 Mg\n0.599770 0.599921 -0.000000 Mg\n0.201570 0.798430 -0.000000 Mg\n0.596861 0.798430 -0.000000 Mg\n0.002822 0.797950 -0.000000 Mg\n0.795128 0.797950 -0.000000 Mg\n0.399749 0.799498 -0.000000 Mg\n0.795128 0.997178 -0.000000 Mg\n0.202050 0.997178 -0.000000 Mg\n0.400079 0.999849 -0.000000 Mg\n0.599770 0.999850 -0.000000 Mg\n0.264036 0.132018 0.164703 Mg\n0.867982 0.132018 0.164703 Mg\n0.867982 0.735964 0.164703 Mg\n0.666666 0.333333 0.166065 Mg\n0.465664 0.133012 0.166525 Mg\n0.667347 0.133012 0.166525 Mg\n0.465664 0.332653 0.166525 Mg\n0.866988 0.332653 0.166525 Mg\n0.667347 0.534335 0.166525 Mg\n0.866988 0.534335 0.166525 Mg\n0.066740 0.533370 0.167257 Mg\n0.466629 0.533371 0.167257 Mg\n0.466629 0.933260 0.167257 Mg\n0.267133 0.534265 0.167315 Mg\n0.465734 0.732868 0.167315 Mg\n0.267133 0.732868 0.167315 Mg\n0.267518 0.335547 0.167668 Mg\n0.068028 0.335547 0.167668 Mg\n0.068028 0.732482 0.167668 Mg\n0.664454 0.732482 0.167668 Mg\n0.267518 0.931971 0.167668 Mg\n0.664454 0.931972 0.167668 Mg\n0.067973 0.135946 0.169623 Mg\n0.864054 0.932027 0.169623 Mg\n0.067973 0.932027 0.169623 Mg\n0.399674 0.199836 0.332800 Mg\n0.800164 0.199837 0.332800 Mg\n0.800164 0.600326 0.332800 Mg\n0.599967 0.199934 0.332729 Mg\n0.599967 0.400033 0.332729 Mg\n0.800066 0.400033 0.332729 Mg\n0.200594 0.000021 0.333481 Mg\n0.799427 0.000021 0.333481 Mg\n0.999978 0.200573 0.333481 Mg\n0.200594 0.200573 0.333481 Mg\n0.999978 0.799405 0.333481 Mg\n0.799427 0.799405 0.333481 Mg\n0.400453 0.000177 0.333751 Mg\n0.599725 0.000177 0.333751 Mg\n0.999822 0.400276 0.333751 Mg\n0.400453 0.400276 0.333751 Mg\n0.999822 0.599547 0.333751 Mg\n0.599725 0.599547 0.333751 Mg\n0.400104 0.599896 0.333621 Mg\n0.199792 0.599896 0.333621 Mg\n0.400104 0.800208 0.333621 Mg\n0.200190 0.400381 0.334135 Mg\n0.200190 0.799809 0.334135 Mg\n0.599619 0.799810 0.334135 Mg\n-0.000000 -0.000000 0.334771 Mg\n0.267165 0.133583 0.500000 Mg\n0.866417 0.133583 0.500000 Mg\n0.066796 0.133592 0.500000 Mg\n0.466992 0.134130 0.500000 Mg\n0.667139 0.134131 0.500000 Mg\n0.466992 0.332861 0.500000 Mg\n0.865870 0.332861 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066857 0.333576 0.500000 Mg\n0.266719 0.333576 0.500000 Mg\n0.667139 0.533008 0.500000 Mg\n0.865870 0.533008 0.500000 Mg\n0.066018 0.533009 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266769 0.533537 0.500000 Mg\n0.866417 0.732835 0.500000 Mg\n0.066857 0.733281 0.500000 Mg\n0.666424 0.733281 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066796 0.933204 0.500000 Mg\n0.866408 0.933204 0.500000 Mg\n0.266719 0.933143 0.500000 Mg\n0.666424 0.933143 0.500000 Mg\n0.466991 0.933983 0.500000 Mg\n-0.000000 -0.000000 0.665229 Mg\n0.200190 0.400381 0.665865 Mg\n0.200190 0.799809 0.665865 Mg\n0.599619 0.799810 0.665865 Mg\n0.400104 0.599896 0.666379 Mg\n0.199792 0.599896 0.666379 Mg\n0.400104 0.800208 0.666379 Mg\n0.400453 0.000177 0.666249 Mg\n0.599725 0.000177 0.666249 Mg\n0.999822 0.400276 0.666249 Mg\n0.400453 0.400276 0.666249 Mg\n0.999822 0.599547 0.666249 Mg\n0.599725 0.599547 0.666249 Mg\n0.200594 0.000021 0.666519 Mg\n0.799427 0.000021 0.666519 Mg\n0.999978 0.200573 0.666519 Mg\n0.200594 0.200573 0.666519 Mg\n0.999978 0.799405 0.666519 Mg\n0.799427 0.799405 0.666519 Mg\n0.599967 0.199934 0.667271 Mg\n0.599967 0.400033 0.667271 Mg\n0.800066 0.400033 0.667271 Mg\n0.399674 0.199836 0.667200 Mg\n0.800164 0.199837 0.667200 Mg\n0.800164 0.600326 0.667200 Mg\n0.067973 0.135946 0.830377 Mg\n0.864054 0.932027 0.830377 Mg\n0.067973 0.932027 0.830377 Mg\n0.267518 0.335547 0.832332 Mg\n0.068028 0.335547 0.832332 Mg\n0.068028 0.732482 0.832332 Mg\n0.664454 0.732482 0.832332 Mg\n0.267518 0.931971 0.832332 Mg\n0.664454 0.931972 0.832332 Mg\n0.267133 0.534265 0.832685 Mg\n0.465734 0.732868 0.832685 Mg\n0.267133 0.732868 0.832685 Mg\n0.066740 0.533370 0.832743 Mg\n0.466629 0.533371 0.832743 Mg\n0.466629 0.933260 0.832743 Mg\n0.465664 0.133012 0.833475 Mg\n0.667347 0.133012 0.833475 Mg\n0.465664 0.332653 0.833475 Mg\n0.866988 0.332653 0.833475 Mg\n0.667347 0.534335 0.833475 Mg\n0.866988 0.534335 0.833475 Mg\n0.666666 0.333333 0.833934 Mg\n0.264036 0.132018 0.835297 Mg\n0.867982 0.132018 0.835297 Mg\n0.867982 0.735964 0.835297 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Dy",
"Mg"
],
"chemical_system": "Dy-Mg",
"density": 1.8092985804407122,
"density_atomic": 0.04319242509621912,
"volume": 3472.831165785372,
"volume_molar": 13.942585410716271,
"formula_full": "Dy1 Mg149",
"formula_reduced": "DyMg149",
"formula_anonymous": "AB149",
"energy": -246.89470374,
"energy_per_atom": -1.6459646916000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -246.89470374,
"band_gap": 0.2667000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0002488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.203000Z",
"spacegroup": 187
},
{
"id": "mp-1185595",
"created_at": "2022-09-04T14:41:07.614787Z",
"structure_string": "Lu1 Mg149\n1.0\n13.864598 -8.004733 0.000000\n-0.000000 16.009465 -0.000000\n0.000000 0.000000 15.644167\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599948 0.199896 0.000000 Mg\n0.400950 0.200475 0.000000 Mg\n0.799525 0.200475 0.000000 Mg\n0.201261 0.203626 0.000000 Mg\n0.002364 0.203626 0.000000 Mg\n0.000129 0.399973 0.000000 Mg\n0.399845 0.399973 0.000000 Mg\n0.800104 0.400052 0.000000 Mg\n0.599948 0.400052 0.000000 Mg\n0.201283 0.402566 0.000000 Mg\n0.799525 0.599050 0.000000 Mg\n0.200343 0.600172 0.000000 Mg\n0.399828 0.600172 0.000000 Mg\n0.000129 0.600156 0.000000 Mg\n0.600027 0.600156 0.000000 Mg\n0.201283 0.798717 0.000000 Mg\n0.597434 0.798717 0.000000 Mg\n0.002364 0.798738 0.000000 Mg\n0.796374 0.798738 0.000000 Mg\n0.399828 0.799657 0.000000 Mg\n0.201261 0.997635 0.000000 Mg\n0.796374 0.997636 0.000000 Mg\n0.600027 0.999871 0.000000 Mg\n0.399845 0.999872 0.000000 Mg\n0.867846 0.132154 0.165014 Mg\n0.264309 0.132154 0.165014 Mg\n0.867846 0.735692 0.165014 Mg\n0.666667 0.333333 0.166191 Mg\n0.667216 0.132950 0.166510 Mg\n0.465734 0.132950 0.166510 Mg\n0.465734 0.332784 0.166510 Mg\n0.867050 0.332784 0.166510 Mg\n0.667216 0.534266 0.166510 Mg\n0.867050 0.534266 0.166510 Mg\n0.066660 0.533330 0.167132 Mg\n0.466670 0.533331 0.167132 Mg\n0.466670 0.933339 0.167132 Mg\n0.267054 0.534109 0.167295 Mg\n0.465891 0.732946 0.167295 Mg\n0.267054 0.732946 0.167295 Mg\n0.067771 0.335213 0.167486 Mg\n0.267442 0.335213 0.167486 Mg\n0.067771 0.732558 0.167486 Mg\n0.664787 0.732558 0.167486 Mg\n0.664787 0.932229 0.167486 Mg\n0.267442 0.932229 0.167486 Mg\n0.067536 0.135073 0.168676 Mg\n0.864927 0.932464 0.168676 Mg\n0.067536 0.932464 0.168676 Mg\n0.600011 0.200023 0.332857 Mg\n0.600011 0.399989 0.332857 Mg\n0.799977 0.399989 0.332857 Mg\n0.800108 0.199892 0.332922 Mg\n0.399785 0.199892 0.332922 Mg\n0.800108 0.600215 0.332922 Mg\n0.000011 0.200362 0.333330 Mg\n0.200351 0.200362 0.333330 Mg\n0.000011 0.799649 0.333330 Mg\n0.799638 0.799649 0.333330 Mg\n0.200351 0.999989 0.333330 Mg\n0.799638 0.999989 0.333330 Mg\n0.599837 0.000179 0.333649 Mg\n0.400341 0.000179 0.333649 Mg\n0.999821 0.400162 0.333649 Mg\n0.400341 0.400163 0.333649 Mg\n0.999821 0.599659 0.333649 Mg\n0.599837 0.599659 0.333649 Mg\n0.199881 0.599940 0.333708 Mg\n0.400060 0.599941 0.333708 Mg\n0.400060 0.800119 0.333708 Mg\n0.200210 0.400420 0.334035 Mg\n0.200210 0.799790 0.334035 Mg\n0.599580 0.799790 0.334035 Mg\n0.000000 0.000000 0.334573 Mg\n0.866528 0.133472 0.500000 Mg\n0.266943 0.133472 0.500000 Mg\n0.066774 0.133548 0.500000 Mg\n0.467005 0.134032 0.500000 Mg\n0.667027 0.134032 0.500000 Mg\n0.467005 0.332973 0.500000 Mg\n0.865968 0.332973 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266771 0.333493 0.500000 Mg\n0.066722 0.333493 0.500000 Mg\n0.667027 0.532995 0.500000 Mg\n0.865968 0.532995 0.500000 Mg\n0.066193 0.533096 0.500000 Mg\n0.466904 0.533096 0.500000 Mg\n0.266729 0.533457 0.500000 Mg\n0.866528 0.733057 0.500000 Mg\n0.666507 0.733228 0.500000 Mg\n0.066722 0.733229 0.500000 Mg\n0.466543 0.733271 0.500000 Mg\n0.266729 0.733271 0.500000 Mg\n0.866451 0.933226 0.500000 Mg\n0.066774 0.933226 0.500000 Mg\n0.266771 0.933278 0.500000 Mg\n0.666507 0.933278 0.500000 Mg\n0.466904 0.933808 0.500000 Mg\n0.000000 0.000000 0.665426 Mg\n0.200210 0.400420 0.665965 Mg\n0.200210 0.799790 0.665965 Mg\n0.599580 0.799790 0.665965 Mg\n0.199881 0.599940 0.666293 Mg\n0.400060 0.599941 0.666293 Mg\n0.400060 0.800119 0.666293 Mg\n0.599837 0.000179 0.666352 Mg\n0.400341 0.000179 0.666352 Mg\n0.999821 0.400162 0.666352 Mg\n0.400341 0.400163 0.666352 Mg\n0.999821 0.599659 0.666352 Mg\n0.599837 0.599659 0.666352 Mg\n0.000011 0.200362 0.666671 Mg\n0.200351 0.200362 0.666671 Mg\n0.000011 0.799649 0.666671 Mg\n0.799638 0.799649 0.666671 Mg\n0.200351 0.999989 0.666671 Mg\n0.799638 0.999989 0.666671 Mg\n0.800108 0.199892 0.667078 Mg\n0.399785 0.199892 0.667078 Mg\n0.800108 0.600215 0.667078 Mg\n0.600011 0.200023 0.667142 Mg\n0.600011 0.399989 0.667142 Mg\n0.799977 0.399989 0.667142 Mg\n0.067536 0.135073 0.831324 Mg\n0.864927 0.932464 0.831324 Mg\n0.067536 0.932464 0.831324 Mg\n0.067771 0.335213 0.832514 Mg\n0.267442 0.335213 0.832514 Mg\n0.067771 0.732558 0.832514 Mg\n0.664787 0.732558 0.832514 Mg\n0.664787 0.932229 0.832514 Mg\n0.267442 0.932229 0.832514 Mg\n0.267054 0.534109 0.832705 Mg\n0.465891 0.732946 0.832705 Mg\n0.267054 0.732946 0.832705 Mg\n0.066660 0.533330 0.832868 Mg\n0.466670 0.533331 0.832868 Mg\n0.466670 0.933339 0.832868 Mg\n0.667216 0.132950 0.833490 Mg\n0.465734 0.132950 0.833490 Mg\n0.465734 0.332784 0.833490 Mg\n0.867050 0.332784 0.833490 Mg\n0.667216 0.534266 0.833490 Mg\n0.867050 0.534266 0.833490 Mg\n0.666667 0.333333 0.833809 Mg\n0.867846 0.132154 0.834985 Mg\n0.264309 0.132154 0.834985 Mg\n0.867846 0.735692 0.834985 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8154566815378013,
"density_atomic": 0.04319711223524207,
"volume": 3472.4543433165773,
"volume_molar": 13.941072558750527,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"energy": -246.86640624,
"energy_per_atom": -1.6457760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.86640624,
"band_gap": 0.3246000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.763000Z",
"spacegroup": 187
},
{
"id": "mp-1100787",
"created_at": "2022-09-04T14:42:07.721628Z",
"structure_string": "Yb1 Mg149\n1.0\n13.855483 -7.999470 0.000000\n-0.000000 15.998940 -0.000000\n-0.000000 0.000000 15.664086\nYb Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Yb\n0.600181 0.200362 0.000000 Mg\n0.401023 0.200511 0.000000 Mg\n0.799489 0.200512 0.000000 Mg\n0.002517 0.206376 0.000000 Mg\n0.203859 0.206376 0.000000 Mg\n0.600181 0.399818 0.000000 Mg\n0.799638 0.399818 0.000000 Mg\n0.000307 0.401238 0.000000 Mg\n0.400931 0.401238 0.000000 Mg\n0.201622 0.403242 0.000000 Mg\n0.799489 0.598977 0.000000 Mg\n0.000307 0.599068 0.000000 Mg\n0.598761 0.599068 0.000000 Mg\n0.399658 0.600341 0.000000 Mg\n0.200684 0.600341 0.000000 Mg\n0.002517 0.796141 0.000000 Mg\n0.793624 0.796141 0.000000 Mg\n0.596759 0.798379 0.000000 Mg\n0.201622 0.798379 0.000000 Mg\n0.399658 0.799316 0.000000 Mg\n0.203859 0.997484 0.000000 Mg\n0.793624 0.997484 0.000000 Mg\n0.400931 0.999693 0.000000 Mg\n0.598761 0.999693 0.000000 Mg\n0.263931 0.131965 0.165036 Mg\n0.868035 0.131965 0.165036 Mg\n0.868035 0.736069 0.165036 Mg\n0.666667 0.333333 0.166201 Mg\n0.465778 0.133033 0.166543 Mg\n0.667254 0.133033 0.166543 Mg\n0.866967 0.332746 0.166543 Mg\n0.465778 0.332746 0.166543 Mg\n0.667254 0.534222 0.166543 Mg\n0.866967 0.534222 0.166543 Mg\n0.466625 0.533374 0.167390 Mg\n0.066750 0.533375 0.167390 Mg\n0.466625 0.933250 0.167390 Mg\n0.267039 0.534080 0.167315 Mg\n0.267039 0.732960 0.167315 Mg\n0.465920 0.732960 0.167315 Mg\n0.267670 0.335455 0.167717 Mg\n0.067786 0.335456 0.167717 Mg\n0.067786 0.732330 0.167717 Mg\n0.664545 0.732330 0.167717 Mg\n0.267670 0.932214 0.167717 Mg\n0.664545 0.932214 0.167717 Mg\n0.068375 0.136751 0.170796 Mg\n0.863250 0.931625 0.170796 Mg\n0.068375 0.931625 0.170796 Mg\n0.800074 0.199926 0.332800 Mg\n0.399852 0.199926 0.332800 Mg\n0.800074 0.600147 0.332800 Mg\n0.600057 0.200114 0.332970 Mg\n0.799885 0.399943 0.332970 Mg\n0.600057 0.399943 0.332970 Mg\n0.599657 0.000228 0.333822 Mg\n0.400571 0.000228 0.333822 Mg\n0.400571 0.400343 0.333822 Mg\n0.999773 0.400343 0.333822 Mg\n0.599657 0.599429 0.333822 Mg\n0.999773 0.599430 0.333822 Mg\n0.400082 0.599918 0.333767 Mg\n0.199838 0.599918 0.333767 Mg\n0.400082 0.800162 0.333767 Mg\n0.200187 0.400375 0.333979 Mg\n0.599626 0.799813 0.333979 Mg\n0.200187 0.799813 0.333979 Mg\n0.799266 0.000170 0.334072 Mg\n0.200904 0.000170 0.334072 Mg\n0.200904 0.200734 0.334072 Mg\n0.999830 0.200734 0.334072 Mg\n0.799266 0.799096 0.334072 Mg\n0.999830 0.799096 0.334072 Mg\n-0.000000 -0.000000 0.334142 Mg\n0.066761 0.133523 0.500000 Mg\n0.267223 0.133611 0.500000 Mg\n0.866388 0.133612 0.500000 Mg\n0.667023 0.133975 0.500000 Mg\n0.466953 0.133975 0.500000 Mg\n0.466953 0.332977 0.500000 Mg\n0.866025 0.332977 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066961 0.333765 0.500000 Mg\n0.266805 0.333766 0.500000 Mg\n0.866025 0.533047 0.500000 Mg\n0.667023 0.533047 0.500000 Mg\n0.466757 0.533243 0.500000 Mg\n0.066487 0.533243 0.500000 Mg\n0.266818 0.533638 0.500000 Mg\n0.866388 0.732777 0.500000 Mg\n0.066961 0.733195 0.500000 Mg\n0.666235 0.733196 0.500000 Mg\n0.466362 0.733181 0.500000 Mg\n0.266818 0.733182 0.500000 Mg\n0.266805 0.933039 0.500000 Mg\n0.666235 0.933040 0.500000 Mg\n0.066761 0.933239 0.500000 Mg\n0.866477 0.933239 0.500000 Mg\n0.466757 0.933513 0.500000 Mg\n-0.000000 -0.000000 0.665858 Mg\n0.799266 0.000170 0.665928 Mg\n0.200904 0.000170 0.665928 Mg\n0.200904 0.200734 0.665928 Mg\n0.999830 0.200734 0.665928 Mg\n0.799266 0.799096 0.665928 Mg\n0.999830 0.799096 0.665928 Mg\n0.200187 0.400375 0.666021 Mg\n0.599626 0.799813 0.666021 Mg\n0.200187 0.799813 0.666021 Mg\n0.400082 0.599918 0.666233 Mg\n0.199838 0.599918 0.666233 Mg\n0.400082 0.800162 0.666233 Mg\n0.599657 0.000228 0.666178 Mg\n0.400571 0.000228 0.666178 Mg\n0.400571 0.400343 0.666178 Mg\n0.999773 0.400343 0.666178 Mg\n0.599657 0.599429 0.666178 Mg\n0.999773 0.599430 0.666178 Mg\n0.600057 0.200114 0.667030 Mg\n0.799885 0.399943 0.667030 Mg\n0.600057 0.399943 0.667030 Mg\n0.800074 0.199926 0.667200 Mg\n0.399852 0.199926 0.667200 Mg\n0.800074 0.600147 0.667200 Mg\n0.068375 0.136751 0.829205 Mg\n0.863250 0.931625 0.829205 Mg\n0.068375 0.931625 0.829205 Mg\n0.267670 0.335455 0.832282 Mg\n0.067786 0.335456 0.832282 Mg\n0.067786 0.732330 0.832282 Mg\n0.664545 0.732330 0.832282 Mg\n0.267670 0.932214 0.832282 Mg\n0.664545 0.932214 0.832282 Mg\n0.267039 0.534080 0.832685 Mg\n0.267039 0.732960 0.832685 Mg\n0.465920 0.732960 0.832685 Mg\n0.466625 0.533374 0.832609 Mg\n0.066750 0.533375 0.832609 Mg\n0.466625 0.933250 0.832609 Mg\n0.465778 0.133033 0.833457 Mg\n0.667254 0.133033 0.833457 Mg\n0.866967 0.332746 0.833457 Mg\n0.465778 0.332746 0.833457 Mg\n0.667254 0.534222 0.833457 Mg\n0.866967 0.534222 0.833457 Mg\n0.666667 0.333333 0.833799 Mg\n0.263931 0.131965 0.834964 Mg\n0.868035 0.131965 0.834964 Mg\n0.868035 0.736069 0.834964 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 1.8146129230426518,
"density_atomic": 0.0431989629076976,
"volume": 3472.305581050687,
"volume_molar": 13.940475313880553,
"formula_full": "Yb1 Mg149",
"formula_reduced": "YbMg149",
"formula_anonymous": "AB149",
"energy": -243.87621506,
"energy_per_atom": -1.6258414337333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.87621506,
"band_gap": 0.4866999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.836000Z",
"spacegroup": 187
}
]
}