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{
"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,
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"is_stable": null,
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"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-1185631",
"created_at": "2022-09-04T14:48:00.694078Z",
"structure_string": "Mg149 Sc1\n1.0\n13.807908 -7.972003 0.000000\n0.000000 15.944007 0.000000\n0.000000 0.000000 15.587415\nMg Sc\n149 1\ndirect\n0.600711 0.999991 0.000000 Mg\n0.399281 0.999991 0.000000 Mg\n0.599852 0.199702 0.000000 Mg\n0.001495 0.200645 0.000000 Mg\n0.199151 0.200645 0.000000 Mg\n0.799677 0.200323 0.000000 Mg\n0.400645 0.200323 0.000000 Mg\n0.000009 0.399290 0.000000 Mg\n0.399281 0.399290 0.000000 Mg\n0.800298 0.400149 0.000000 Mg\n0.599852 0.400149 0.000000 Mg\n0.200647 0.401296 0.000000 Mg\n0.799677 0.599355 0.000000 Mg\n0.399942 0.600057 0.000000 Mg\n0.200116 0.600057 0.000000 Mg\n0.600711 0.600720 0.000000 Mg\n0.000009 0.600720 0.000000 Mg\n0.200647 0.799352 0.000000 Mg\n0.598704 0.799352 0.000000 Mg\n0.399942 0.799884 0.000000 Mg\n0.001495 0.800849 0.000000 Mg\n0.799355 0.800849 0.000000 Mg\n0.799355 0.998505 0.000000 Mg\n0.199151 0.998506 0.000000 Mg\n0.265311 0.132656 0.165445 Mg\n0.867344 0.132656 0.165445 Mg\n0.867344 0.734689 0.165445 Mg\n0.066627 0.133253 0.166551 Mg\n0.866746 0.933374 0.166551 Mg\n0.066627 0.933374 0.166551 Mg\n0.666667 0.333333 0.166197 Mg\n0.667103 0.133074 0.166531 Mg\n0.465971 0.133074 0.166531 Mg\n0.465971 0.332897 0.166531 Mg\n0.866926 0.332897 0.166531 Mg\n0.667103 0.534029 0.166531 Mg\n0.866926 0.534029 0.166531 Mg\n0.466698 0.533302 0.166777 Mg\n0.066605 0.533302 0.166777 Mg\n0.466698 0.933396 0.166777 Mg\n0.266916 0.334357 0.167038 Mg\n0.067441 0.334357 0.167038 Mg\n0.665643 0.733084 0.167038 Mg\n0.067441 0.733084 0.167038 Mg\n0.665643 0.932559 0.167038 Mg\n0.266916 0.932559 0.167038 Mg\n0.266899 0.533797 0.167028 Mg\n0.266899 0.733101 0.167028 Mg\n0.466203 0.733101 0.167028 Mg\n0.199898 0.999868 0.332821 Mg\n0.799970 0.999869 0.332821 Mg\n0.000132 0.200030 0.332821 Mg\n0.199898 0.200030 0.332821 Mg\n0.799970 0.800102 0.332821 Mg\n0.000132 0.800102 0.332821 Mg\n0.599948 0.199897 0.332951 Mg\n0.800103 0.400051 0.332951 Mg\n0.599948 0.400051 0.332951 Mg\n0.399694 0.199848 0.333170 Mg\n0.800152 0.199848 0.333170 Mg\n0.800152 0.600306 0.333170 Mg\n0.600011 0.000082 0.333420 Mg\n0.400072 0.000083 0.333420 Mg\n0.999917 0.399989 0.333420 Mg\n0.400072 0.399989 0.333420 Mg\n0.999917 0.599928 0.333420 Mg\n0.600011 0.599929 0.333420 Mg\n0.400068 0.599932 0.333583 Mg\n0.199864 0.599932 0.333583 Mg\n0.400068 0.800135 0.333583 Mg\n0.200142 0.400285 0.333833 Mg\n0.200142 0.799858 0.333833 Mg\n0.599714 0.799858 0.333833 Mg\n0.000000 0.000000 0.334159 Mg\n0.266583 0.133292 0.500000 Mg\n0.866708 0.133292 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.667006 0.133914 0.500000 Mg\n0.466908 0.133914 0.500000 Mg\n0.466908 0.332993 0.500000 Mg\n0.866086 0.332993 0.500000 Mg\n0.066493 0.333089 0.500000 Mg\n0.266596 0.333089 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866086 0.533093 0.500000 Mg\n0.667006 0.533093 0.500000 Mg\n0.466994 0.533006 0.500000 Mg\n0.066011 0.533006 0.500000 Mg\n0.266622 0.533246 0.500000 Mg\n0.066493 0.733404 0.500000 Mg\n0.666911 0.733404 0.500000 Mg\n0.266622 0.733378 0.500000 Mg\n0.466755 0.733378 0.500000 Mg\n0.866708 0.733417 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.866603 0.933301 0.500000 Mg\n0.266596 0.933507 0.500000 Mg\n0.666911 0.933507 0.500000 Mg\n0.466994 0.933989 0.500000 Mg\n0.000000 0.000000 0.665841 Mg\n0.200142 0.400285 0.666168 Mg\n0.200142 0.799858 0.666168 Mg\n0.599714 0.799858 0.666168 Mg\n0.400068 0.599932 0.666417 Mg\n0.199864 0.599932 0.666417 Mg\n0.400068 0.800135 0.666417 Mg\n0.600011 0.000082 0.666580 Mg\n0.400072 0.000083 0.666580 Mg\n0.999917 0.399989 0.666580 Mg\n0.400072 0.399989 0.666580 Mg\n0.999917 0.599928 0.666580 Mg\n0.600011 0.599929 0.666580 Mg\n0.399694 0.199848 0.666830 Mg\n0.800152 0.199848 0.666830 Mg\n0.800152 0.600306 0.666830 Mg\n0.599948 0.199897 0.667048 Mg\n0.800103 0.400051 0.667048 Mg\n0.599948 0.400051 0.667048 Mg\n0.199898 0.999868 0.667179 Mg\n0.799970 0.999869 0.667179 Mg\n0.000132 0.200030 0.667179 Mg\n0.199898 0.200030 0.667179 Mg\n0.799970 0.800102 0.667179 Mg\n0.000132 0.800102 0.667179 Mg\n0.266899 0.533797 0.832972 Mg\n0.266899 0.733101 0.832972 Mg\n0.466203 0.733101 0.832972 Mg\n0.266916 0.334357 0.832962 Mg\n0.067441 0.334357 0.832962 Mg\n0.665643 0.733084 0.832962 Mg\n0.067441 0.733084 0.832962 Mg\n0.665643 0.932559 0.832962 Mg\n0.266916 0.932559 0.832962 Mg\n0.466698 0.533302 0.833223 Mg\n0.066605 0.533302 0.833223 Mg\n0.466698 0.933396 0.833223 Mg\n0.667103 0.133074 0.833469 Mg\n0.465971 0.133074 0.833469 Mg\n0.465971 0.332897 0.833469 Mg\n0.866926 0.332897 0.833469 Mg\n0.667103 0.534029 0.833469 Mg\n0.866926 0.534029 0.833469 Mg\n0.666667 0.333333 0.833803 Mg\n0.066627 0.133253 0.833448 Mg\n0.866746 0.933374 0.833448 Mg\n0.066627 0.933374 0.833448 Mg\n0.265311 0.132656 0.834555 Mg\n0.867344 0.132656 0.834555 Mg\n0.867344 0.734689 0.834555 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 1.7741469558290213,
"density_atomic": 0.043711106438133376,
"volume": 3431.6221258847077,
"volume_molar": 13.777140984805431,
"formula_full": "Mg149 Sc1",
"formula_reduced": "Mg149Sc",
"formula_anonymous": "AB149",
"energy": -248.70402499,
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"total_magnetization": 0.0008567,
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"updated_at": "2021-11-28T01:38:26.103000Z",
"spacegroup": 187
},
{
"id": "mp-1212663",
"created_at": "2022-09-04T14:45:57.608538Z",
"structure_string": "Na44 S20 Cl6 O80\n1.0\n-8.093920 -8.093920 8.093920\n-8.093920 8.093920 -8.093920\n8.093920 -8.093920 -8.093920\nNa S Cl O\n44 20 6 80\ndirect\n0.794386 0.544386 0.750000 Na\n0.705614 0.955614 0.250000 Na\n0.544386 0.750000 0.794386 Na\n0.294386 0.250000 0.044386 Na\n0.955614 0.250000 0.705614 Na\n0.205614 0.750000 0.455614 Na\n0.750000 0.794386 0.544386 Na\n0.044386 0.294386 0.250000 Na\n0.250000 0.705614 0.955614 Na\n0.455614 0.205614 0.750000 Na\n0.250000 0.044386 0.294386 Na\n0.750000 0.455614 0.205614 Na\n0.741698 0.471294 0.465323 Na\n0.758302 0.723626 0.229596 Na\n0.494029 0.028706 0.270404 Na\n0.471294 0.465323 0.741698 Na\n0.241698 0.965323 0.971294 Na\n0.005971 0.776374 0.034677 Na\n0.723626 0.229596 0.758302 Na\n0.258302 0.729596 0.223626 Na\n0.028706 0.270404 0.494029 Na\n0.994029 0.770404 0.528706 Na\n0.776374 0.034677 0.005971 Na\n0.505971 0.534677 0.276374 Na\n0.465323 0.741698 0.471294 Na\n0.971294 0.241698 0.965323 Na\n0.270404 0.494029 0.028706 Na\n0.528706 0.994029 0.770404 Na\n0.034677 0.005971 0.776374 Na\n0.276374 0.505971 0.534677 Na\n0.229596 0.758302 0.723626 Na\n0.223626 0.258302 0.729596 Na\n0.965323 0.971294 0.241698 Na\n0.729596 0.223626 0.258302 Na\n0.534677 0.276374 0.505971 Na\n0.770404 0.528706 0.994029 Na\n0.848654 0.848654 0.848654 Na\n0.651346 -0.000000 0.500000 Na\n0.500000 0.651346 0.000000 Na\n0.348654 0.348654 0.348654 Na\n0.000000 0.500000 0.651346 Na\n0.151346 -0.000000 0.500000 Na\n-0.000000 0.500000 0.151346 Na\n0.500000 0.151346 0.000000 Na\n0.980765 0.730765 0.750000 S\n0.519235 0.769235 0.250000 S\n0.730765 0.750000 0.980765 S\n0.480765 0.250000 0.230765 S\n0.769235 0.250000 0.519235 S\n0.019235 0.750000 0.269235 S\n0.750000 0.980765 0.730765 S\n0.230765 0.480765 0.250000 S\n0.250000 0.519235 0.769235 S\n0.269235 0.019235 0.750000 S\n0.250000 0.230765 0.480765 S\n0.750000 0.269235 0.019235 S\n0.579252 0.579252 0.579252 S\n0.920748 -0.000000 0.500000 S\n0.500000 0.920748 0.000000 S\n0.079252 0.079252 0.079252 S\n-0.000000 0.500000 0.920748 S\n0.420748 -0.000000 0.500000 S\n-0.000000 0.500000 0.420748 S\n0.500000 0.420748 0.000000 S\n0.625000 0.375000 0.750000 Cl\n0.875000 0.125000 0.250000 Cl\n0.375000 0.750000 0.625000 Cl\n0.125000 0.250000 0.875000 Cl\n0.750000 0.625000 0.375000 Cl\n0.250000 0.875000 0.125000 Cl\n0.684876 0.684876 0.684876 O\n0.815124 0.000000 0.500000 O\n0.500000 0.815124 0.000000 O\n0.184876 0.184876 0.184876 O\n-0.000000 0.500000 0.815124 O\n0.315124 0.000000 0.500000 O\n-0.000000 0.500000 0.315124 O\n0.500000 0.315124 0.000000 O\n0.543626 0.606247 0.482601 O\n0.956374 0.938975 0.562620 O\n0.376355 0.893753 0.937380 O\n0.606247 0.482601 0.543626 O\n0.043626 0.982601 0.106247 O\n0.123645 0.561025 0.017399 O\n0.938975 0.562620 0.956374 O\n0.456374 0.062620 0.438975 O\n0.893753 0.937380 0.376355 O\n0.876355 0.437380 0.393753 O\n0.561025 0.017399 0.123645 O\n0.623645 0.517399 0.061025 O\n0.482601 0.543626 0.606247 O\n0.106247 0.043626 0.982601 O\n0.937380 0.376355 0.893753 O\n0.393753 0.876355 0.437380 O\n0.017399 0.123645 0.561025 O\n0.061025 0.623645 0.517399 O\n0.562620 0.956374 0.938975 O\n0.438975 0.456374 0.062620 O\n0.982601 0.106247 0.043626 O\n0.062620 0.438975 0.456374 O\n0.517399 0.061025 0.623645 O\n0.437380 0.393753 0.876355 O\n0.658048 0.905998 0.604475 O\n0.841952 0.946428 0.747950 O\n0.198477 0.594002 0.752050 O\n0.905998 0.604475 0.658048 O\n0.158048 0.104475 0.405998 O\n0.301523 0.553572 0.895525 O\n0.946428 0.747950 0.841952 O\n0.341952 0.247950 0.446428 O\n0.594002 0.752050 0.198477 O\n0.698477 0.252050 0.094002 O\n0.553572 0.895525 0.301523 O\n0.801523 0.395525 0.053572 O\n0.604475 0.658048 0.905998 O\n0.405998 0.158048 0.104475 O\n0.752050 0.198477 0.594002 O\n0.094002 0.698477 0.252050 O\n0.895525 0.301523 0.553572 O\n0.053572 0.801523 0.395525 O\n0.747950 0.841952 0.946428 O\n0.446428 0.341952 0.247950 O\n0.104475 0.405998 0.158048 O\n0.247950 0.446428 0.341952 O\n0.395525 0.053572 0.801523 O\n0.252050 0.094002 0.698477 O\n0.540024 0.735750 0.342156 O\n0.959976 0.802132 0.695726 O\n0.106406 0.764250 0.804274 O\n0.735750 0.342156 0.540024 O\n0.040024 0.842156 0.235750 O\n0.393594 0.697868 0.157844 O\n0.802132 0.695726 0.959976 O\n0.459976 0.195726 0.302132 O\n0.764250 0.804274 0.106406 O\n0.606406 0.304274 0.264250 O\n0.697868 0.157844 0.393594 O\n0.893594 0.657844 0.197868 O\n0.342156 0.540024 0.735750 O\n0.235750 0.040024 0.842156 O\n0.804274 0.106406 0.764250 O\n0.264250 0.606406 0.304274 O\n0.157844 0.393594 0.697868 O\n0.197868 0.893594 0.657844 O\n0.695726 0.959976 0.802132 O\n0.302132 0.459976 0.195726 O\n0.842156 0.235750 0.040024 O\n0.195726 0.302132 0.459976 O\n0.657844 0.197868 0.893594 O\n0.304274 0.264250 0.606406 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
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"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S",
"density": 2.4626620250784947,
"density_atomic": 0.07072200182924603,
"volume": 2120.9806866350573,
"volume_molar": 8.515229496105176,
"formula_full": "Na44 S20 Cl6 O80",
"formula_reduced": "Na22S10Cl3O40",
"formula_anonymous": "A3B10C22D40",
"energy": -869.59546893,
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"total_magnetization": 1.9460956,
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"updated_at": "2021-11-28T01:37:09.361000Z",
"spacegroup": 220
},
{
"id": "mp-1185641",
"created_at": "2022-09-04T14:46:18.304868Z",
"structure_string": "Mg149 V1\n1.0\n13.779286 -7.955544 0.000000\n0.000000 15.911088 0.000000\n0.000000 0.000000 15.591568\nMg V\n149 1\ndirect\n0.601596 0.000181 -0.000000 Mg\n0.398582 0.000181 -0.000000 Mg\n0.804653 0.000306 0.000000 Mg\n0.195653 0.000305 0.000000 Mg\n0.195653 0.195348 -0.000000 Mg\n0.999695 0.195350 0.000000 Mg\n0.599862 0.199726 -0.000000 Mg\n0.800250 0.199750 -0.000000 Mg\n0.399502 0.199750 0.000000 Mg\n0.398582 0.398402 0.000000 Mg\n0.999819 0.398401 0.000000 Mg\n0.199515 0.399031 -0.000000 Mg\n0.599862 0.400135 0.000000 Mg\n0.800274 0.400137 -0.000000 Mg\n0.400034 0.599966 0.000000 Mg\n0.199930 0.599964 -0.000000 Mg\n0.800250 0.600500 0.000000 Mg\n0.601596 0.601414 0.000000 Mg\n0.999819 0.601419 0.000000 Mg\n0.400034 0.800069 -0.000000 Mg\n0.600966 0.800484 0.000000 Mg\n0.199515 0.800484 0.000000 Mg\n0.804653 0.804346 -0.000000 Mg\n0.999695 0.804344 -0.000000 Mg\n0.065208 0.130417 0.162351 Mg\n0.065208 0.934791 0.162351 Mg\n0.869581 0.934790 0.162350 Mg\n0.266005 0.332691 0.166286 Mg\n0.066687 0.332691 0.166286 Mg\n0.667308 0.733996 0.166286 Mg\n0.066687 0.733997 0.166286 Mg\n0.266005 0.933313 0.166286 Mg\n0.667308 0.933312 0.166286 Mg\n0.066593 0.533296 0.166399 Mg\n0.466705 0.533297 0.166399 Mg\n0.466705 0.933408 0.166399 Mg\n0.267343 0.133671 0.166398 Mg\n0.866329 0.133672 0.166402 Mg\n0.866329 0.732657 0.166402 Mg\n0.266630 0.533261 0.166539 Mg\n0.466739 0.733369 0.166539 Mg\n0.266630 0.733370 0.166539 Mg\n0.666669 0.333334 0.166500 Mg\n0.466712 0.133452 0.166699 Mg\n0.666741 0.133453 0.166701 Mg\n0.466712 0.333260 0.166699 Mg\n0.866548 0.333260 0.166700 Mg\n0.866548 0.533289 0.166700 Mg\n0.666741 0.533288 0.166701 Mg\n0.199353 0.199570 0.332038 Mg\n0.000219 0.199569 0.332039 Mg\n0.000219 0.800650 0.332039 Mg\n0.800432 0.800650 0.332041 Mg\n0.800432 0.999782 0.332041 Mg\n0.199353 0.999783 0.332038 Mg\n0.999999 1.000000 0.333100 Mg\n0.600233 0.999891 0.333048 Mg\n0.399661 0.999891 0.333049 Mg\n0.000109 0.399766 0.333046 Mg\n0.399661 0.399768 0.333049 Mg\n0.000109 0.600343 0.333046 Mg\n0.600233 0.600342 0.333048 Mg\n0.200033 0.400066 0.333355 Mg\n0.599932 0.799967 0.333356 Mg\n0.200033 0.799967 0.333355 Mg\n0.599872 0.199746 0.333297 Mg\n0.800257 0.400128 0.333297 Mg\n0.599872 0.400126 0.333297 Mg\n0.199959 0.599979 0.333326 Mg\n0.400024 0.599981 0.333327 Mg\n0.400024 0.800043 0.333327 Mg\n0.800104 0.199893 0.333455 Mg\n0.399789 0.199895 0.333456 Mg\n0.800104 0.600211 0.333455 Mg\n0.266357 0.133178 0.500000 Mg\n0.866820 0.133179 0.500000 Mg\n0.066591 0.133185 0.500000 Mg\n0.466748 0.133568 0.500000 Mg\n0.666821 0.133567 0.500000 Mg\n0.066433 0.332901 0.500000 Mg\n0.266473 0.332903 0.500000 Mg\n0.466748 0.333179 0.500000 Mg\n0.866433 0.333180 0.500000 Mg\n0.666669 0.333334 0.500000 Mg\n0.266526 0.533056 0.500000 Mg\n0.466953 0.533048 0.500000 Mg\n0.066095 0.533047 0.500000 Mg\n0.666821 0.533254 0.500000 Mg\n0.866433 0.533253 0.500000 Mg\n0.466945 0.733472 0.500000 Mg\n0.266526 0.733469 0.500000 Mg\n0.667096 0.733526 0.500000 Mg\n0.066433 0.733530 0.500000 Mg\n0.866820 0.733642 0.500000 Mg\n0.066591 0.933406 0.500000 Mg\n0.866812 0.933406 0.500000 Mg\n0.266473 0.933570 0.500000 Mg\n0.667096 0.933569 0.500000 Mg\n0.466953 0.933905 0.500000 Mg\n0.800104 0.199893 0.666545 Mg\n0.399789 0.199895 0.666544 Mg\n0.800104 0.600211 0.666545 Mg\n0.199959 0.599979 0.666674 Mg\n0.400024 0.599981 0.666673 Mg\n0.400024 0.800043 0.666673 Mg\n0.599872 0.199746 0.666703 Mg\n0.800257 0.400128 0.666703 Mg\n0.599872 0.400126 0.666703 Mg\n0.200033 0.400066 0.666645 Mg\n0.599932 0.799967 0.666644 Mg\n0.200033 0.799967 0.666645 Mg\n0.600233 0.999891 0.666952 Mg\n0.399661 0.999891 0.666951 Mg\n0.000109 0.399766 0.666954 Mg\n0.399661 0.399768 0.666951 Mg\n0.000109 0.600343 0.666954 Mg\n0.600233 0.600342 0.666952 Mg\n0.999999 1.000000 0.666900 Mg\n0.199353 0.199570 0.667962 Mg\n0.000219 0.199569 0.667961 Mg\n0.000219 0.800650 0.667961 Mg\n0.800432 0.800650 0.667959 Mg\n0.800432 0.999782 0.667959 Mg\n0.199353 0.999783 0.667962 Mg\n0.466712 0.133452 0.833301 Mg\n0.666741 0.133453 0.833299 Mg\n0.466712 0.333260 0.833301 Mg\n0.866548 0.333260 0.833300 Mg\n0.866548 0.533289 0.833300 Mg\n0.666741 0.533288 0.833299 Mg\n0.666669 0.333334 0.833500 Mg\n0.266630 0.533261 0.833461 Mg\n0.466739 0.733369 0.833461 Mg\n0.266630 0.733370 0.833461 Mg\n0.267343 0.133671 0.833602 Mg\n0.866329 0.133672 0.833598 Mg\n0.866329 0.732657 0.833598 Mg\n0.066593 0.533296 0.833601 Mg\n0.466705 0.533297 0.833601 Mg\n0.466705 0.933408 0.833601 Mg\n0.266005 0.332691 0.833714 Mg\n0.066687 0.332691 0.833714 Mg\n0.667308 0.733996 0.833714 Mg\n0.066687 0.733997 0.833714 Mg\n0.266005 0.933313 0.833714 Mg\n0.667308 0.933312 0.833714 Mg\n0.065208 0.130417 0.837649 Mg\n0.065208 0.934791 0.837649 Mg\n0.869581 0.934790 0.837650 Mg\n0.999995 0.999998 0.000000 V\n",
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"elements": [
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],
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"density": 1.7839434955537168,
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"volume": 3418.3488805017582,
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"formula_full": "Mg149 V1",
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},
{
"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
},
{
"id": "mp-1185557",
"created_at": "2022-09-04T14:42:54.248581Z",
"structure_string": "Mg149 Bi1\n1.0\n13.857159 -8.000439 0.000000\n-0.000000 16.000879 -0.000000\n0.000000 0.000000 15.621934\nMg Bi\n149 1\ndirect\n0.796495 0.001011 -0.000000 Mg\n0.204515 0.001011 -0.000000 Mg\n0.799707 0.200292 -0.000000 Mg\n0.400585 0.200292 -0.000000 Mg\n0.600201 0.200402 -0.000000 Mg\n0.204515 0.203505 -0.000000 Mg\n0.998989 0.203505 -0.000000 Mg\n0.199845 0.399690 -0.000000 Mg\n0.799598 0.399800 -0.000000 Mg\n0.600201 0.399800 -0.000000 Mg\n0.000170 0.401199 -0.000000 Mg\n0.401030 0.401199 -0.000000 Mg\n0.000170 0.598970 -0.000000 Mg\n0.598801 0.598970 -0.000000 Mg\n0.799707 0.599415 -0.000000 Mg\n0.399880 0.600120 -0.000000 Mg\n0.200242 0.600121 -0.000000 Mg\n0.796495 0.795485 -0.000000 Mg\n0.998989 0.795485 -0.000000 Mg\n0.399880 0.799758 -0.000000 Mg\n0.199845 0.800155 -0.000000 Mg\n0.600310 0.800156 -0.000000 Mg\n0.598801 0.999830 -0.000000 Mg\n0.401030 0.999830 -0.000000 Mg\n0.466818 0.133377 0.166336 Mg\n0.666559 0.133377 0.166336 Mg\n0.466818 0.333441 0.166336 Mg\n0.866623 0.333441 0.166336 Mg\n0.666559 0.533182 0.166336 Mg\n0.866623 0.533182 0.166336 Mg\n0.666667 0.333333 0.166540 Mg\n0.266682 0.533364 0.166545 Mg\n0.266682 0.733318 0.166545 Mg\n0.466636 0.733318 0.166545 Mg\n0.066397 0.333413 0.166446 Mg\n0.267018 0.333413 0.166446 Mg\n0.666586 0.732982 0.166446 Mg\n0.066397 0.732983 0.166446 Mg\n0.666586 0.933603 0.166446 Mg\n0.267018 0.933603 0.166446 Mg\n0.466557 0.533443 0.166508 Mg\n0.066886 0.533443 0.166508 Mg\n0.466557 0.933114 0.166508 Mg\n0.267302 0.133651 0.167210 Mg\n0.866349 0.133651 0.167210 Mg\n0.866349 0.732698 0.167210 Mg\n0.067582 0.135164 0.170198 Mg\n0.864836 0.932418 0.170198 Mg\n0.067582 0.932418 0.170198 Mg\n0.199910 0.399820 0.332905 Mg\n0.199910 0.800090 0.332905 Mg\n0.600180 0.800090 0.332905 Mg\n0.799886 0.200114 0.333092 Mg\n0.400227 0.200114 0.333092 Mg\n0.799886 0.599772 0.333092 Mg\n0.600168 0.200335 0.333054 Mg\n0.799665 0.399832 0.333054 Mg\n0.600168 0.399832 0.333054 Mg\n0.399989 0.000029 0.333264 Mg\n0.600039 0.000029 0.333264 Mg\n0.999971 0.399961 0.333264 Mg\n0.399989 0.399961 0.333264 Mg\n0.999971 0.600011 0.333264 Mg\n0.600039 0.600011 0.333264 Mg\n0.399867 0.600132 0.333102 Mg\n0.200265 0.600133 0.333102 Mg\n0.399867 0.799735 0.333102 Mg\n-0.000000 0.000000 0.333757 Mg\n0.799965 0.000251 0.334357 Mg\n0.200287 0.000251 0.334357 Mg\n0.999749 0.200035 0.334357 Mg\n0.200287 0.200035 0.334357 Mg\n0.799965 0.799714 0.334357 Mg\n0.999749 0.799714 0.334357 Mg\n0.466662 0.133155 0.500000 Mg\n0.666493 0.133155 0.500000 Mg\n0.066564 0.133128 0.500000 Mg\n0.266786 0.133394 0.500000 Mg\n0.866607 0.133394 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066744 0.333443 0.500000 Mg\n0.266700 0.333443 0.500000 Mg\n0.866845 0.333507 0.500000 Mg\n0.466662 0.333507 0.500000 Mg\n0.866845 0.533338 0.500000 Mg\n0.666493 0.533338 0.500000 Mg\n0.466625 0.533375 0.500000 Mg\n0.066750 0.533375 0.500000 Mg\n0.266620 0.533240 0.500000 Mg\n0.866607 0.733214 0.500000 Mg\n0.266620 0.733380 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.066744 0.733300 0.500000 Mg\n0.666557 0.733300 0.500000 Mg\n0.466625 0.933250 0.500000 Mg\n0.266700 0.933256 0.500000 Mg\n0.666557 0.933256 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.799965 0.000251 0.665643 Mg\n0.200287 0.000251 0.665643 Mg\n0.999749 0.200035 0.665643 Mg\n0.200287 0.200035 0.665643 Mg\n0.799965 0.799714 0.665643 Mg\n0.999749 0.799714 0.665643 Mg\n0.000000 0.000000 0.666243 Mg\n0.399867 0.600132 0.666898 Mg\n0.200265 0.600133 0.666898 Mg\n0.399867 0.799735 0.666898 Mg\n0.399989 0.000029 0.666736 Mg\n0.600039 0.000029 0.666736 Mg\n0.999971 0.399961 0.666736 Mg\n0.399989 0.399961 0.666736 Mg\n0.999971 0.600011 0.666736 Mg\n0.600039 0.600011 0.666736 Mg\n0.600168 0.200335 0.666946 Mg\n0.799665 0.399832 0.666946 Mg\n0.600168 0.399832 0.666946 Mg\n0.799886 0.200114 0.666908 Mg\n0.400227 0.200114 0.666908 Mg\n0.799886 0.599772 0.666908 Mg\n0.199910 0.399820 0.667095 Mg\n0.199910 0.800090 0.667095 Mg\n0.600180 0.800090 0.667095 Mg\n0.067582 0.135164 0.829802 Mg\n0.864836 0.932418 0.829802 Mg\n0.067582 0.932418 0.829802 Mg\n0.267302 0.133651 0.832790 Mg\n0.866349 0.133651 0.832790 Mg\n0.866349 0.732698 0.832790 Mg\n0.466557 0.533443 0.833492 Mg\n0.066886 0.533443 0.833492 Mg\n0.466557 0.933114 0.833492 Mg\n0.066397 0.333413 0.833554 Mg\n0.267018 0.333413 0.833554 Mg\n0.666586 0.732982 0.833554 Mg\n0.066397 0.732983 0.833554 Mg\n0.666586 0.933603 0.833554 Mg\n0.267018 0.933603 0.833554 Mg\n0.266682 0.533364 0.833455 Mg\n0.266682 0.733318 0.833455 Mg\n0.466636 0.733318 0.833455 Mg\n0.666667 0.333333 0.833460 Mg\n0.466818 0.133377 0.833664 Mg\n0.666559 0.133377 0.833664 Mg\n0.466818 0.333441 0.833664 Mg\n0.866623 0.333441 0.833664 Mg\n0.666559 0.533182 0.833664 Mg\n0.866623 0.533182 0.833664 Mg\n0.000000 0.000000 -0.000000 Bi\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 1.8362984437972254,
"density_atomic": 0.043305037515170265,
"volume": 3463.800255280999,
"volume_molar": 13.906328467884073,
"formula_full": "Mg149 Bi1",
"formula_reduced": "Mg149Bi",
"formula_anonymous": "AB149",
"energy": -246.4498248,
"energy_per_atom": -1.642998832,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -246.4498248,
"band_gap": 0.2863000000000002,
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"total_magnetization": 0.0345469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.734000Z",
"spacegroup": 187
},
{
"id": "mp-1173865",
"created_at": "2022-09-04T14:44:04.034029Z",
"structure_string": "Na42 Zn2 S20 Cl6 O80\n1.0\n13.436543 -0.248175 -5.010380\n-6.994029 12.159436 -5.140567\n-0.002963 -0.175556 15.007996\nNa Zn S Cl O\n42 2 20 6 80\ndirect\n0.237856 0.023086 0.035723 Na\n0.132274 0.604373 0.727888 Na\n0.075178 0.046932 0.847702 Na\n0.980595 0.488565 0.229374 Na\n0.048501 0.761712 0.046945 Na\n0.251208 0.781319 0.283304 Na\n0.371882 0.619943 0.511827 Na\n0.488905 0.751740 0.914546 Na\n0.252770 0.228830 0.764641 Na\n0.272989 0.487059 0.205569 Na\n0.251541 0.223579 0.353198 Na\n0.421537 0.410835 0.754441 Na\n0.231250 0.999003 0.472308 Na\n0.514273 0.763387 0.460181 Na\n0.711503 0.988248 0.772532 Na\n0.255845 0.470757 0.955775 Na\n0.535427 0.225239 0.776634 Na\n0.767490 0.694725 0.973065 Na\n0.493420 0.978393 0.795114 Na\n0.700599 0.723208 0.646915 Na\n0.682329 0.963864 0.445142 Na\n0.549661 0.235056 0.534359 Na\n0.533549 0.541707 0.277991 Na\n0.265948 0.855521 0.846032 Na\n0.504692 0.522253 0.652777 Na\n0.459109 0.975430 0.282139 Na\n0.475437 0.354346 0.049801 Na\n0.795000 0.816183 0.305382 Na\n0.741016 0.521010 0.548744 Na\n0.790777 0.274584 0.754948 Na\n0.780689 0.369871 0.385935 Na\n0.083627 0.146091 0.089392 Na\n0.557695 0.675441 0.084981 Na\n0.148430 0.482065 0.484026 Na\n0.963994 0.268791 0.004672 Na\n0.961778 0.534488 0.810248 Na\n0.001248 0.967906 0.224624 Na\n0.758118 0.220018 0.171387 Na\n0.917975 0.001917 0.618375 Na\n0.487510 0.151207 0.998019 Na\n0.848249 0.492735 0.009694 Na\n0.757754 0.993908 0.022544 Na\n0.013426 0.802496 0.494136 Zn\n0.979111 0.282476 0.554205 Zn\n0.001066 0.576947 0.503121 S\n0.242547 0.989159 0.729545 S\n0.997370 0.071904 0.488943 S\n0.247285 0.473201 0.731439 S\n0.005824 0.220513 0.239898 S\n0.065207 0.505967 0.022872 S\n0.529868 0.772250 0.742311 S\n0.483822 0.989194 0.062102 S\n0.435413 0.455661 0.421524 S\n0.465219 0.727771 0.225849 S\n0.246975 0.286432 0.015591 S\n0.271044 0.025294 0.269686 S\n0.923571 0.903913 0.931462 S\n0.527338 0.013949 0.576940 S\n0.721844 0.230476 0.958088 S\n0.748438 0.508111 0.779674 S\n0.779173 0.751052 0.491687 S\n0.582802 0.486799 0.978611 S\n0.762715 0.233023 0.489851 S\n0.989623 0.742084 0.263466 S\n0.113025 0.738865 0.878472 Cl\n0.224546 0.609606 0.349903 Cl\n0.386209 0.235210 0.598405 Cl\n0.719518 0.842666 0.100549 Cl\n0.615216 0.340369 0.209918 Cl\n0.905917 0.113407 0.787116 Cl\n0.042058 0.975928 0.953131 O\n0.162732 0.969380 0.771349 O\n0.171840 0.934982 0.602442 O\n0.116381 0.432425 0.664230 O\n0.118359 0.807881 0.335646 O\n0.126670 0.626566 0.585389 O\n0.312701 0.937785 0.756204 O\n0.012918 0.175415 0.484769 O\n0.431786 0.869233 0.976430 O\n0.071585 0.106456 0.607127 O\n0.301375 0.591098 0.820566 O\n0.206544 0.274948 0.903629 O\n0.068873 0.310250 0.358409 O\n0.261903 0.404922 0.781179 O\n0.241208 0.906572 0.206407 O\n0.024026 0.267771 0.170284 O\n0.095999 0.624574 0.071526 O\n0.996663 0.450911 0.063487 O\n0.291956 0.462702 0.655705 O\n0.028178 0.013048 0.413704 O\n0.410331 0.951824 0.474785 O\n0.403719 0.732037 0.686107 O\n0.052761 0.143020 0.230283 O\n0.597523 0.890919 0.837885 O\n0.170492 0.497090 0.054900 O\n0.321671 0.110400 0.779979 O\n0.553996 0.700614 0.783573 O\n0.480128 0.367136 0.894810 O\n0.566111 0.558352 0.932023 O\n0.423136 0.803130 0.265340 O\n0.156620 0.276386 0.044951 O\n0.591419 0.952470 0.561024 O\n0.364357 0.455696 0.476245 O\n0.205483 0.034502 0.327945 O\n0.566457 0.767832 0.657990 O\n0.368553 0.349369 0.313348 O\n0.461743 0.553666 0.405577 O\n0.450273 0.653859 0.272902 O\n0.237758 0.064851 0.192182 O\n0.354746 0.400643 0.101572 O\n0.402694 0.657637 0.101511 O\n0.661587 0.542619 0.774039 O\n0.595121 0.179780 0.920302 O\n0.592741 0.797843 0.270465 O\n0.274074 0.197188 0.011655 O\n0.547871 0.474248 0.502568 O\n0.733633 0.823047 0.534521 O\n0.398907 0.097210 0.353033 O\n0.518852 0.025940 0.676391 O\n0.849161 0.808197 0.814730 O\n0.598451 0.129037 0.602222 O\n0.696669 0.387048 0.741189 O\n0.764238 0.671039 0.529231 O\n0.849192 0.578106 0.899762 O\n0.742732 0.284702 0.894933 O\n0.722094 0.692653 0.368858 O\n0.580994 0.529078 0.084208 O\n0.794507 0.529036 0.709601 O\n0.750247 0.140198 0.933236 O\n0.872629 0.999379 0.451805 O\n0.390240 0.017439 0.024558 O\n0.704196 0.297601 0.491023 O\n0.908634 0.832617 0.545548 O\n0.523050 0.010705 0.175207 O\n0.681981 0.113459 0.435734 O\n0.690595 0.489089 0.997591 O\n0.861015 0.279750 0.608764 O\n0.990940 0.442950 0.896603 O\n0.942347 0.772846 0.340312 O\n0.581941 0.060838 0.057073 O\n0.874243 0.977835 0.952079 O\n0.930557 0.539411 0.550478 O\n0.830507 0.254301 0.432385 O\n0.981653 0.658835 0.478180 O\n0.962908 0.477299 0.396145 O\n0.937976 0.864271 0.011502 O\n0.947293 0.772788 0.179536 O\n0.795045 0.314168 0.081179 O\n0.944476 0.620907 0.207622 O\n0.878934 0.154841 0.195322 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Na",
"Zn",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S-Zn",
"density": 2.2280884204903506,
"density_atomic": 0.06230514146688932,
"volume": 2407.505969306147,
"volume_molar": 9.665559885134572,
"formula_full": "Na42 Zn2 S20 Cl6 O80",
"formula_reduced": "Na21ZnS10Cl3O40",
"formula_anonymous": "AB3C10D21E40",
"energy": -863.20425196,
"energy_per_atom": -5.754695013066667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.56025196,
"band_gap": 3.8271,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.225000Z",
"spacegroup": 1
},
{
"id": "mp-1185594",
"created_at": "2022-09-04T14:45:42.426730Z",
"structure_string": "Mg149 In1\n1.0\n13.826260 -7.982679 0.000001\n-0.000024 15.965314 -0.000001\n0.000001 -0.000000 15.608602\nMg In\n149 1\ndirect\n0.799820 0.000653 0.000000 Mg\n0.200833 0.000653 -0.000000 Mg\n0.200833 0.200180 -0.000000 Mg\n0.999347 0.200181 0.000000 Mg\n0.800039 0.199960 0.000000 Mg\n0.399920 0.199960 0.000000 Mg\n0.599982 0.199964 0.000000 Mg\n0.199705 0.399410 0.000000 Mg\n0.800036 0.400018 0.000000 Mg\n0.599982 0.400018 0.000000 Mg\n0.000064 0.400230 -0.000000 Mg\n0.400164 0.400229 -0.000000 Mg\n0.000064 0.599835 0.000000 Mg\n0.599771 0.599836 0.000000 Mg\n0.400037 0.599963 -0.000000 Mg\n0.199926 0.599964 0.000000 Mg\n0.800039 0.600080 -0.000000 Mg\n0.999347 0.799165 0.000000 Mg\n0.799820 0.799166 0.000000 Mg\n0.400037 0.800074 -0.000000 Mg\n0.199705 0.800295 0.000000 Mg\n0.600590 0.800295 -0.000000 Mg\n0.400164 0.999936 0.000000 Mg\n0.599771 0.999935 -0.000000 Mg\n0.066434 0.333037 0.166452 Mg\n0.266604 0.333038 0.166453 Mg\n0.066434 0.733396 0.166453 Mg\n0.666963 0.733396 0.166452 Mg\n0.266604 0.933567 0.166453 Mg\n0.666963 0.933566 0.166453 Mg\n0.666531 0.133320 0.166550 Mg\n0.466790 0.133320 0.166550 Mg\n0.466789 0.333469 0.166551 Mg\n0.866680 0.333470 0.166550 Mg\n0.866680 0.533210 0.166551 Mg\n0.666531 0.533211 0.166551 Mg\n0.666665 0.333333 0.166691 Mg\n0.466632 0.533369 0.166599 Mg\n0.066737 0.533369 0.166599 Mg\n0.466632 0.933264 0.166598 Mg\n0.266613 0.533226 0.166678 Mg\n0.266613 0.733387 0.166679 Mg\n0.466774 0.733387 0.166678 Mg\n0.066755 0.133509 0.167307 Mg\n0.866491 0.933246 0.167307 Mg\n0.066755 0.933246 0.167307 Mg\n0.267260 0.133629 0.167158 Mg\n0.866370 0.133630 0.167157 Mg\n0.866370 0.732740 0.167157 Mg\n0.199923 0.399847 0.333158 Mg\n0.600153 0.800077 0.333158 Mg\n0.199923 0.800077 0.333158 Mg\n0.600036 0.200072 0.333195 Mg\n0.600036 0.399964 0.333195 Mg\n0.799927 0.399964 0.333196 Mg\n0.600141 0.000038 0.333238 Mg\n0.399897 0.000038 0.333238 Mg\n0.999961 0.399858 0.333238 Mg\n0.399897 0.399860 0.333239 Mg\n0.600141 0.600102 0.333239 Mg\n0.999961 0.600102 0.333238 Mg\n1.000000 0.000000 0.333401 Mg\n0.799963 0.200037 0.333315 Mg\n0.400074 0.200037 0.333315 Mg\n0.799963 0.599926 0.333314 Mg\n0.399988 0.600012 0.333301 Mg\n0.200023 0.600012 0.333301 Mg\n0.399988 0.799977 0.333301 Mg\n0.800139 0.000035 0.333626 Mg\n0.199897 0.000036 0.333626 Mg\n0.999964 0.199860 0.333625 Mg\n0.199897 0.199861 0.333625 Mg\n0.999964 0.800103 0.333626 Mg\n0.800139 0.800104 0.333626 Mg\n0.066605 0.133209 0.500000 Mg\n0.866700 0.133299 0.500000 Mg\n0.266600 0.133300 0.500000 Mg\n0.466690 0.133241 0.500000 Mg\n0.666551 0.133241 0.500000 Mg\n0.066559 0.333283 0.500000 Mg\n0.266724 0.333283 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466690 0.333450 0.500000 Mg\n0.866759 0.333450 0.500000 Mg\n0.666550 0.533310 0.500000 Mg\n0.866759 0.533310 0.500000 Mg\n0.466721 0.533279 0.500000 Mg\n0.066557 0.533279 0.500000 Mg\n0.266586 0.533172 0.500000 Mg\n0.666717 0.733276 0.500000 Mg\n0.066559 0.733276 0.500000 Mg\n0.866700 0.733400 0.500000 Mg\n0.266586 0.733414 0.500000 Mg\n0.466828 0.733414 0.500000 Mg\n0.066605 0.933396 0.500000 Mg\n0.866791 0.933396 0.500000 Mg\n0.666717 0.933441 0.500000 Mg\n0.266724 0.933441 0.500000 Mg\n0.466721 0.933442 0.500000 Mg\n0.800139 0.000035 0.666374 Mg\n0.199897 0.000036 0.666375 Mg\n0.999964 0.199860 0.666375 Mg\n0.199897 0.199861 0.666374 Mg\n0.999964 0.800103 0.666375 Mg\n0.800139 0.800104 0.666374 Mg\n0.399989 0.600012 0.666698 Mg\n0.200024 0.600012 0.666698 Mg\n0.399988 0.799977 0.666698 Mg\n0.799963 0.200037 0.666686 Mg\n0.400074 0.200037 0.666685 Mg\n0.799963 0.599926 0.666685 Mg\n1.000000 1.000000 0.666599 Mg\n0.600141 0.000038 0.666762 Mg\n0.399898 0.000039 0.666762 Mg\n0.999961 0.399858 0.666762 Mg\n0.399898 0.399860 0.666762 Mg\n0.600141 0.600102 0.666762 Mg\n0.999961 0.600103 0.666762 Mg\n0.600036 0.200072 0.666805 Mg\n0.600036 0.399964 0.666804 Mg\n0.799927 0.399964 0.666804 Mg\n0.199923 0.399847 0.666842 Mg\n0.600153 0.800077 0.666842 Mg\n0.199923 0.800077 0.666842 Mg\n0.267260 0.133630 0.832842 Mg\n0.866370 0.133630 0.832843 Mg\n0.866370 0.732740 0.832843 Mg\n0.066755 0.133509 0.832693 Mg\n0.866491 0.933246 0.832693 Mg\n0.066755 0.933247 0.832693 Mg\n0.266613 0.533226 0.833321 Mg\n0.266613 0.733387 0.833322 Mg\n0.466773 0.733387 0.833322 Mg\n0.466632 0.533369 0.833401 Mg\n0.066737 0.533369 0.833401 Mg\n0.466632 0.933264 0.833401 Mg\n0.666665 0.333333 0.833309 Mg\n0.666531 0.133320 0.833450 Mg\n0.466790 0.133320 0.833451 Mg\n0.466789 0.333469 0.833451 Mg\n0.866680 0.333470 0.833450 Mg\n0.866680 0.533211 0.833450 Mg\n0.666531 0.533211 0.833450 Mg\n0.066434 0.333037 0.833547 Mg\n0.266604 0.333038 0.833548 Mg\n0.066433 0.733396 0.833547 Mg\n0.666963 0.733396 0.833548 Mg\n0.266604 0.933567 0.833547 Mg\n0.666963 0.933567 0.833547 Mg\n0.999999 0.999999 0.000000 In\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 1.800697339059624,
"density_atomic": 0.043535691327358274,
"volume": 3445.448904718287,
"volume_molar": 13.832652190400902,
"formula_full": "Mg149 In1",
"formula_reduced": "Mg149In",
"formula_anonymous": "AB149",
"energy": -245.69420622,
"energy_per_atom": -1.6379613748000001,
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"is_stable": null,
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"energy_uncorrected": -245.69420622,
"band_gap": 0.5289000000000001,
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"total_magnetization": 0.0003437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.468000Z",
"spacegroup": 187
},
{
"id": "mp-1185565",
"created_at": "2022-09-04T14:48:26.974755Z",
"structure_string": "Mg149 Mo1\n1.0\n13.764174 -7.946752 0.000000\n-0.000000 15.893505 -0.000000\n-0.000000 0.000000 15.621470\nMg Mo\n149 1\ndirect\n0.397335 0.000492 -0.000000 Mg\n0.603156 0.000492 -0.000000 Mg\n0.191317 0.000774 -0.000000 Mg\n0.809458 0.000775 -0.000000 Mg\n0.999225 0.190544 -0.000000 Mg\n0.191317 0.190543 -0.000000 Mg\n0.599745 0.199490 -0.000000 Mg\n0.800472 0.199528 -0.000000 Mg\n0.399057 0.199529 -0.000000 Mg\n0.397335 0.396844 -0.000000 Mg\n0.999508 0.396844 -0.000000 Mg\n0.198903 0.397807 -0.000000 Mg\n0.599745 0.400255 -0.000000 Mg\n0.800510 0.400255 -0.000000 Mg\n0.400182 0.599818 -0.000000 Mg\n0.199636 0.599818 -0.000000 Mg\n0.800472 0.600943 -0.000000 Mg\n0.999508 0.602665 -0.000000 Mg\n0.603156 0.602665 -0.000000 Mg\n0.400182 0.800364 -0.000000 Mg\n0.198903 0.801096 -0.000000 Mg\n0.602193 0.801097 -0.000000 Mg\n0.999225 0.808683 -0.000000 Mg\n0.809458 0.808683 -0.000000 Mg\n0.063770 0.127541 0.158029 Mg\n0.063770 0.936229 0.158029 Mg\n0.872459 0.936230 0.158029 Mg\n0.265366 0.332046 0.165905 Mg\n0.066680 0.332046 0.165905 Mg\n0.667953 0.734634 0.165905 Mg\n0.066680 0.734634 0.165905 Mg\n0.667953 0.933319 0.165905 Mg\n0.265366 0.933320 0.165905 Mg\n0.466648 0.533351 0.166132 Mg\n0.066703 0.533352 0.166132 Mg\n0.466648 0.933297 0.166132 Mg\n0.266606 0.533212 0.166433 Mg\n0.266606 0.733394 0.166433 Mg\n0.466787 0.733394 0.166433 Mg\n0.865898 0.134101 0.166364 Mg\n0.268202 0.134101 0.166364 Mg\n0.865898 0.731798 0.166364 Mg\n0.466787 0.133551 0.166781 Mg\n0.666764 0.133551 0.166781 Mg\n0.466787 0.333236 0.166781 Mg\n0.866448 0.333236 0.166781 Mg\n0.866448 0.533212 0.166781 Mg\n0.666764 0.533213 0.166781 Mg\n0.666667 0.333333 0.166493 Mg\n0.800799 0.999647 0.330895 Mg\n0.198848 0.999648 0.330895 Mg\n0.198848 0.199201 0.330895 Mg\n0.000353 0.199201 0.330895 Mg\n0.000353 0.801152 0.330895 Mg\n0.800799 0.801152 0.330895 Mg\n-0.000000 -0.000000 0.332863 Mg\n0.399399 0.999870 0.332735 Mg\n0.600472 0.999870 0.332735 Mg\n0.000130 0.399528 0.332735 Mg\n0.399399 0.399528 0.332735 Mg\n0.600472 0.600601 0.332735 Mg\n0.000130 0.600602 0.332735 Mg\n0.200127 0.400253 0.333382 Mg\n0.200127 0.799874 0.333382 Mg\n0.599747 0.799874 0.333382 Mg\n0.599854 0.199708 0.333420 Mg\n0.800292 0.400146 0.333420 Mg\n0.599854 0.400146 0.333420 Mg\n0.400003 0.200002 0.333641 Mg\n0.799999 0.200002 0.333641 Mg\n0.799999 0.599997 0.333641 Mg\n0.400014 0.599985 0.333449 Mg\n0.199971 0.599986 0.333449 Mg\n0.400014 0.800030 0.333449 Mg\n0.266083 0.133042 0.500000 Mg\n0.866958 0.133042 0.500000 Mg\n0.066582 0.133162 0.500000 Mg\n0.667026 0.133833 0.500000 Mg\n0.466807 0.133833 0.500000 Mg\n0.066318 0.332689 0.500000 Mg\n0.266371 0.332689 0.500000 Mg\n0.466807 0.332974 0.500000 Mg\n0.866167 0.332974 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266355 0.532711 0.500000 Mg\n0.467185 0.532816 0.500000 Mg\n0.065630 0.532816 0.500000 Mg\n0.667026 0.533192 0.500000 Mg\n0.866167 0.533192 0.500000 Mg\n0.266355 0.733645 0.500000 Mg\n0.467289 0.733645 0.500000 Mg\n0.667311 0.733629 0.500000 Mg\n0.066318 0.733629 0.500000 Mg\n0.866958 0.733917 0.500000 Mg\n0.866838 0.933419 0.500000 Mg\n0.066582 0.933419 0.500000 Mg\n0.266371 0.933682 0.500000 Mg\n0.667311 0.933682 0.500000 Mg\n0.467185 0.934370 0.500000 Mg\n0.400003 0.200002 0.666358 Mg\n0.799999 0.200002 0.666358 Mg\n0.799999 0.599997 0.666358 Mg\n0.400014 0.599985 0.666551 Mg\n0.199971 0.599986 0.666551 Mg\n0.400014 0.800030 0.666551 Mg\n0.599854 0.199708 0.666580 Mg\n0.800292 0.400146 0.666580 Mg\n0.599854 0.400146 0.666580 Mg\n0.200127 0.400253 0.666617 Mg\n0.200127 0.799874 0.666617 Mg\n0.599747 0.799874 0.666617 Mg\n0.399399 0.999870 0.667265 Mg\n0.600472 0.999870 0.667265 Mg\n0.000130 0.399528 0.667265 Mg\n0.399399 0.399528 0.667265 Mg\n0.600472 0.600601 0.667265 Mg\n0.000130 0.600602 0.667265 Mg\n-0.000000 -0.000000 0.667137 Mg\n0.800799 0.999647 0.669105 Mg\n0.198848 0.999648 0.669105 Mg\n0.198848 0.199201 0.669105 Mg\n0.000353 0.199201 0.669105 Mg\n0.000353 0.801152 0.669105 Mg\n0.800799 0.801152 0.669105 Mg\n0.666667 0.333333 0.833507 Mg\n0.466787 0.133551 0.833219 Mg\n0.666764 0.133551 0.833219 Mg\n0.466787 0.333236 0.833219 Mg\n0.866448 0.333236 0.833219 Mg\n0.866448 0.533212 0.833219 Mg\n0.666764 0.533213 0.833219 Mg\n0.865898 0.134101 0.833636 Mg\n0.268202 0.134101 0.833636 Mg\n0.865898 0.731798 0.833636 Mg\n0.266606 0.533212 0.833568 Mg\n0.266606 0.733394 0.833568 Mg\n0.466787 0.733394 0.833568 Mg\n0.466648 0.533351 0.833867 Mg\n0.066703 0.533352 0.833867 Mg\n0.466648 0.933297 0.833867 Mg\n0.265366 0.332046 0.834095 Mg\n0.066680 0.332046 0.834095 Mg\n0.667953 0.734634 0.834095 Mg\n0.066680 0.734634 0.834095 Mg\n0.667953 0.933319 0.834095 Mg\n0.265366 0.933320 0.834095 Mg\n0.063770 0.127541 0.841971 Mg\n0.063770 0.936229 0.841971 Mg\n0.872459 0.936230 0.841971 Mg\n0.000000 -0.000000 -0.000000 Mo\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo",
"density": 1.8063208857646935,
"density_atomic": 0.04389343033703278,
"volume": 3417.3679033111557,
"volume_molar": 13.719913694963902,
"formula_full": "Mg149 Mo1",
"formula_reduced": "Mg149Mo",
"formula_anonymous": "AB149",
"energy": -251.38707237,
"energy_per_atom": -1.6759138158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.38707237,
"band_gap": 0.1422000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.193772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.441000Z",
"spacegroup": 187
},
{
"id": "mp-1185589",
"created_at": "2022-09-04T14:46:26.807921Z",
"structure_string": "Mg149 Nb1\n1.0\n13.802107 -7.968792 0.000005\n-0.000121 15.937375 -0.000006\n0.000003 -0.000006 15.603437\nMg Nb\n149 1\ndirect\n0.602506 0.000371 0.000001 Mg\n0.397864 0.000370 0.000000 Mg\n0.194419 0.194555 0.000001 Mg\n0.000131 0.194552 0.999998 Mg\n0.599727 0.199455 0.999998 Mg\n0.399877 0.199935 1.000000 Mg\n0.800059 0.199937 0.999999 Mg\n0.397864 0.397492 0.999999 Mg\n0.999628 0.397490 0.999999 Mg\n0.199675 0.399350 0.999999 Mg\n0.800546 0.400276 0.999996 Mg\n0.599726 0.400274 -0.000001 Mg\n0.199772 0.599886 0.000001 Mg\n0.400111 0.599887 0.000002 Mg\n0.800065 0.600126 0.000001 Mg\n0.602508 0.602136 0.000000 Mg\n0.999630 0.602135 0.000000 Mg\n0.199677 0.800326 -0.000000 Mg\n0.600649 0.800326 0.999999 Mg\n0.400111 0.800226 0.000000 Mg\n0.000136 0.805583 0.000002 Mg\n0.805450 0.805581 -0.000002 Mg\n0.194421 0.999868 0.000001 Mg\n0.805451 0.999868 0.000001 Mg\n0.064962 0.129921 0.161632 Mg\n0.870080 0.935041 0.161633 Mg\n0.064960 0.935040 0.161633 Mg\n0.266963 0.133482 0.165891 Mg\n0.866518 0.133480 0.165888 Mg\n0.866524 0.733043 0.165891 Mg\n0.066604 0.533303 0.166382 Mg\n0.466697 0.533304 0.166382 Mg\n0.466696 0.933393 0.166382 Mg\n0.266089 0.333196 0.166433 Mg\n0.067110 0.333201 0.166433 Mg\n0.666799 0.733908 0.166432 Mg\n0.067112 0.733912 0.166433 Mg\n0.666797 0.932887 0.166431 Mg\n0.266089 0.932891 0.166432 Mg\n0.666667 0.333334 0.166448 Mg\n0.666909 0.133320 0.166714 Mg\n0.466414 0.133321 0.166712 Mg\n0.466415 0.333093 0.166712 Mg\n0.866680 0.333092 0.166714 Mg\n0.866682 0.533589 0.166714 Mg\n0.666907 0.533590 0.166715 Mg\n0.266814 0.533630 0.166810 Mg\n0.466373 0.733188 0.166808 Mg\n0.266814 0.733187 0.166809 Mg\n0.199202 0.199503 0.331488 Mg\n0.000297 0.199503 0.331489 Mg\n0.000297 0.800795 0.331489 Mg\n0.800498 0.800795 0.331490 Mg\n0.199206 0.999706 0.331488 Mg\n0.800497 0.999701 0.331485 Mg\n0.600271 0.999961 0.333088 Mg\n0.399690 0.999962 0.333089 Mg\n0.000038 0.399730 0.333087 Mg\n0.399694 0.399728 0.333090 Mg\n0.600272 0.600310 0.333090 Mg\n0.000037 0.600307 0.333089 Mg\n0.599893 0.199788 0.333153 Mg\n0.599895 0.400107 0.333152 Mg\n0.800210 0.400105 0.333154 Mg\n0.999999 -0.000002 0.333581 Mg\n0.399797 0.199899 0.333465 Mg\n0.800103 0.199899 0.333468 Mg\n0.800102 0.600199 0.333470 Mg\n0.200150 0.400303 0.333716 Mg\n0.599697 0.799850 0.333719 Mg\n0.200152 0.799851 0.333717 Mg\n0.400022 0.599978 0.333581 Mg\n0.199958 0.599978 0.333582 Mg\n0.400019 0.800041 0.333581 Mg\n0.266274 0.133139 0.500001 Mg\n0.866864 0.133134 0.500000 Mg\n0.066654 0.133318 0.499999 Mg\n0.466926 0.133991 0.500002 Mg\n0.667064 0.133992 0.500000 Mg\n0.266511 0.332843 0.500000 Mg\n0.066328 0.332838 0.500000 Mg\n0.466927 0.332935 0.499999 Mg\n0.866009 0.332937 0.500001 Mg\n0.666667 0.333331 0.500000 Mg\n0.667064 0.533071 0.500001 Mg\n0.866013 0.533073 0.500002 Mg\n0.467188 0.532812 0.500002 Mg\n0.065623 0.532813 0.499999 Mg\n0.266469 0.532933 0.499999 Mg\n0.066331 0.733491 0.499999 Mg\n0.667160 0.733487 0.500000 Mg\n0.467069 0.733533 0.500002 Mg\n0.266464 0.733534 0.500001 Mg\n0.866865 0.733731 0.500001 Mg\n0.866685 0.933343 0.500003 Mg\n0.066660 0.933339 0.500000 Mg\n0.266510 0.933672 0.500001 Mg\n0.667160 0.933668 0.499999 Mg\n0.467187 0.934377 0.500001 Mg\n0.400019 0.599975 0.666420 Mg\n0.199958 0.599980 0.666420 Mg\n0.400022 0.800043 0.666417 Mg\n0.200153 0.400303 0.666282 Mg\n0.599696 0.799850 0.666283 Mg\n0.200153 0.799849 0.666286 Mg\n0.399794 0.199898 0.666531 Mg\n0.800103 0.199902 0.666532 Mg\n0.800102 0.600200 0.666532 Mg\n0.999999 0.999998 0.666415 Mg\n0.599893 0.199787 0.666844 Mg\n0.599896 0.400106 0.666845 Mg\n0.800212 0.400107 0.666846 Mg\n0.600272 0.999964 0.666911 Mg\n0.399694 0.999965 0.666911 Mg\n0.000035 0.399726 0.666910 Mg\n0.399695 0.399732 0.666911 Mg\n0.600270 0.600306 0.666910 Mg\n0.000036 0.600305 0.666913 Mg\n0.199205 0.199500 0.668509 Mg\n0.000297 0.199500 0.668514 Mg\n0.000294 0.800796 0.668511 Mg\n0.800497 0.800793 0.668512 Mg\n0.199208 0.999706 0.668512 Mg\n0.800496 0.999703 0.668511 Mg\n0.266817 0.533630 0.833190 Mg\n0.466372 0.733186 0.833191 Mg\n0.266813 0.733186 0.833191 Mg\n0.666906 0.133317 0.833287 Mg\n0.466412 0.133319 0.833286 Mg\n0.466414 0.333095 0.833288 Mg\n0.866682 0.333097 0.833286 Mg\n0.866683 0.533590 0.833284 Mg\n0.666907 0.533587 0.833285 Mg\n0.666667 0.333333 0.833553 Mg\n0.266091 0.333199 0.833568 Mg\n0.067110 0.333204 0.833570 Mg\n0.666798 0.733909 0.833566 Mg\n0.067108 0.733905 0.833566 Mg\n0.666797 0.932890 0.833565 Mg\n0.266093 0.932889 0.833568 Mg\n0.066606 0.533304 0.833618 Mg\n0.466695 0.533300 0.833618 Mg\n0.466695 0.933393 0.833619 Mg\n0.266960 0.133482 0.834108 Mg\n0.866519 0.133478 0.834107 Mg\n0.866521 0.733040 0.834106 Mg\n0.064961 0.129920 0.838364 Mg\n0.870080 0.935041 0.838366 Mg\n0.064964 0.935044 0.838366 Mg\n0.999985 0.999990 0.000006 Nb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb",
"density": 1.7970143029644023,
"density_atomic": 0.04370294558908179,
"volume": 3432.262928233244,
"volume_molar": 13.779713652766915,
"formula_full": "Mg149 Nb1",
"formula_reduced": "Mg149Nb",
"formula_anonymous": "AB149",
"energy": -251.01078095,
"energy_per_atom": -1.6734052063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.01078095,
"band_gap": 0.1198999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.3354901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.140000Z",
"spacegroup": 187
},
{
"id": "mp-1185568",
"created_at": "2022-09-04T14:39:36.060041Z",
"structure_string": "Mg149 Pt1\n1.0\n13.798992 -7.966855 -0.000000\n0.000000 15.933710 0.000000\n0.000000 0.000000 15.644065\nMg Pt\n149 1\ndirect\n0.601796 0.000152 -0.000000 Mg\n0.398358 0.000152 -0.000000 Mg\n0.191691 0.002016 -0.000000 Mg\n0.810326 0.002016 -0.000000 Mg\n0.191691 0.189674 -0.000000 Mg\n0.997984 0.189675 -0.000000 Mg\n0.801144 0.198855 -0.000000 Mg\n0.397712 0.198856 -0.000000 Mg\n0.599796 0.199593 0.000000 Mg\n0.198262 0.396524 -0.000000 Mg\n0.999848 0.398204 0.000000 Mg\n0.398358 0.398205 0.000000 Mg\n0.800407 0.400204 -0.000000 Mg\n0.599796 0.400204 0.000000 Mg\n0.400189 0.599811 0.000000 Mg\n0.199622 0.599811 0.000000 Mg\n0.999848 0.601642 0.000000 Mg\n0.601796 0.601642 -0.000000 Mg\n0.801144 0.602288 -0.000000 Mg\n0.400189 0.800379 0.000000 Mg\n0.603476 0.801739 -0.000000 Mg\n0.198262 0.801739 -0.000000 Mg\n0.997984 0.808309 -0.000000 Mg\n0.810326 0.808309 -0.000000 Mg\n0.063566 0.127132 0.158429 Mg\n0.872867 0.936434 0.158429 Mg\n0.063566 0.936435 0.158429 Mg\n0.264830 0.330647 0.165365 Mg\n0.065817 0.330647 0.165365 Mg\n0.669353 0.735170 0.165365 Mg\n0.065817 0.735170 0.165365 Mg\n0.669353 0.934183 0.165365 Mg\n0.264830 0.934183 0.165365 Mg\n0.066581 0.533291 0.166073 Mg\n0.466709 0.533291 0.166073 Mg\n0.466709 0.933419 0.166073 Mg\n0.266212 0.532423 0.166056 Mg\n0.266212 0.733788 0.166056 Mg\n0.467577 0.733788 0.166056 Mg\n0.467176 0.133599 0.166608 Mg\n0.666424 0.133599 0.166608 Mg\n0.866400 0.333576 0.166608 Mg\n0.467176 0.333576 0.166608 Mg\n0.866400 0.532823 0.166608 Mg\n0.666424 0.532824 0.166608 Mg\n0.666667 0.333333 0.166712 Mg\n0.865726 0.134275 0.167486 Mg\n0.268549 0.134275 0.167486 Mg\n0.865726 0.731451 0.167486 Mg\n0.000000 0.000000 0.331026 Mg\n0.000364 0.199106 0.331750 Mg\n0.198741 0.199107 0.331750 Mg\n0.000364 0.801258 0.331750 Mg\n0.800894 0.801258 0.331750 Mg\n0.800894 0.999636 0.331750 Mg\n0.198741 0.999636 0.331750 Mg\n0.600381 0.999809 0.332723 Mg\n0.399429 0.999809 0.332723 Mg\n0.000190 0.399619 0.332723 Mg\n0.399429 0.399619 0.332723 Mg\n0.000190 0.600572 0.332723 Mg\n0.600381 0.600572 0.332723 Mg\n0.199853 0.399704 0.332792 Mg\n0.199853 0.800148 0.332792 Mg\n0.600296 0.800148 0.332792 Mg\n0.200024 0.600012 0.333108 Mg\n0.399989 0.600012 0.333108 Mg\n0.399989 0.799976 0.333108 Mg\n0.599881 0.199761 0.333407 Mg\n0.599881 0.400119 0.333407 Mg\n0.800239 0.400119 0.333407 Mg\n0.399831 0.199916 0.333599 Mg\n0.800084 0.199916 0.333599 Mg\n0.800084 0.600168 0.333599 Mg\n0.066518 0.133037 0.500000 Mg\n0.866918 0.133081 0.500000 Mg\n0.266162 0.133082 0.500000 Mg\n0.466669 0.133212 0.500000 Mg\n0.666543 0.133212 0.500000 Mg\n0.266427 0.332793 0.500000 Mg\n0.066365 0.332793 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466669 0.333457 0.500000 Mg\n0.866788 0.333458 0.500000 Mg\n0.266491 0.532982 0.500000 Mg\n0.466748 0.533252 0.500000 Mg\n0.066503 0.533252 0.500000 Mg\n0.666543 0.533330 0.500000 Mg\n0.866788 0.533330 0.500000 Mg\n0.266491 0.733509 0.500000 Mg\n0.467018 0.733509 0.500000 Mg\n0.066365 0.733573 0.500000 Mg\n0.667207 0.733573 0.500000 Mg\n0.866918 0.733838 0.500000 Mg\n0.466748 0.933497 0.500000 Mg\n0.066518 0.933482 0.500000 Mg\n0.866963 0.933482 0.500000 Mg\n0.266427 0.933635 0.500000 Mg\n0.667207 0.933635 0.500000 Mg\n0.399831 0.199916 0.666401 Mg\n0.800084 0.199916 0.666401 Mg\n0.800084 0.600168 0.666401 Mg\n0.599881 0.199761 0.666592 Mg\n0.599881 0.400119 0.666592 Mg\n0.800239 0.400119 0.666592 Mg\n0.200024 0.600012 0.666891 Mg\n0.399989 0.600012 0.666891 Mg\n0.399989 0.799976 0.666891 Mg\n0.199853 0.399704 0.667207 Mg\n0.199853 0.800148 0.667207 Mg\n0.600296 0.800148 0.667207 Mg\n0.600381 0.999809 0.667277 Mg\n0.399429 0.999809 0.667277 Mg\n0.000190 0.399619 0.667277 Mg\n0.399429 0.399619 0.667277 Mg\n0.000190 0.600572 0.667277 Mg\n0.600381 0.600572 0.667277 Mg\n0.000364 0.199106 0.668250 Mg\n0.198741 0.199107 0.668250 Mg\n0.000364 0.801258 0.668250 Mg\n0.800894 0.801258 0.668250 Mg\n0.800894 0.999636 0.668250 Mg\n0.198741 0.999636 0.668250 Mg\n0.000000 0.000000 0.668974 Mg\n0.865726 0.134275 0.832514 Mg\n0.268549 0.134275 0.832514 Mg\n0.865726 0.731451 0.832514 Mg\n0.666667 0.333333 0.833289 Mg\n0.467176 0.133599 0.833392 Mg\n0.666424 0.133599 0.833392 Mg\n0.866400 0.333576 0.833392 Mg\n0.467176 0.333576 0.833392 Mg\n0.866400 0.532823 0.833392 Mg\n0.666424 0.532824 0.833392 Mg\n0.266212 0.532423 0.833943 Mg\n0.266212 0.733788 0.833943 Mg\n0.467577 0.733788 0.833943 Mg\n0.066581 0.533291 0.833926 Mg\n0.466709 0.533291 0.833926 Mg\n0.466709 0.933419 0.833926 Mg\n0.264830 0.330647 0.834634 Mg\n0.065817 0.330647 0.834634 Mg\n0.669353 0.735170 0.834634 Mg\n0.065817 0.735170 0.834634 Mg\n0.669353 0.934183 0.834634 Mg\n0.264830 0.934183 0.834634 Mg\n0.063566 0.127132 0.841571 Mg\n0.872867 0.936434 0.841571 Mg\n0.063566 0.936435 0.841571 Mg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 1.8424842369542345,
"density_atomic": 0.04360912530805097,
"volume": 3439.6470679109793,
"volume_molar": 13.8093592051208,
"formula_full": "Mg149 Pt1",
"formula_reduced": "Mg149Pt",
"formula_anonymous": "AB149",
"energy": -250.04023832,
"energy_per_atom": -1.6669349221333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.04023832,
"band_gap": 0.0171000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.340000Z",
"spacegroup": 187
},
{
"id": "mp-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
}
]
}