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{
"id": "mp-662600",
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"structure_string": "La40 Ti22 S88 O12\n1.0\n10.490285 0.000000 0.000000\n0.000000 14.421275 0.000000\n0.000000 0.000000 22.813700\nLa Ti S O\n40 22 88 12\ndirect\n0.049260 0.959311 0.839505 La\n0.049260 0.540689 0.839505 La\n0.363777 0.462314 0.335869 La\n0.364378 0.750000 0.339591 La\n0.612746 0.250000 0.034153 La\n0.363777 0.462314 0.164131 La\n0.952684 0.750000 0.158845 La\n0.950740 0.459311 0.160495 La\n0.332910 0.055202 0.530912 La\n0.926040 0.750000 0.966916 La\n0.332910 0.055202 0.969088 La\n0.926040 0.750000 0.533084 La\n0.950740 0.040689 0.339505 La\n0.049260 0.540689 0.660495 La\n0.047316 0.250000 0.658845 La\n0.332910 0.444798 0.969088 La\n0.636223 0.537686 0.835869 La\n0.635622 0.250000 0.660409 La\n0.073960 0.250000 0.466917 La\n0.364378 0.750000 0.160409 La\n0.950740 0.040689 0.160495 La\n0.387254 0.750000 0.534153 La\n0.636223 0.962314 0.835869 La\n0.612746 0.250000 0.465847 La\n0.667090 0.944798 0.469088 La\n0.667090 0.555202 0.030912 La\n0.950740 0.459311 0.339505 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O\n0.474696 0.387266 0.250000 O\n0.856671 0.250000 0.564209 O\n0.474696 0.112734 0.250000 O\n0.152214 0.886397 0.750000 O\n",
"nsites": 162,
"nelements": 4,
"elements": [
"La",
"Ti",
"S",
"O"
],
"chemical_system": "La-O-S-Ti",
"density": 4.629916556503005,
"density_atomic": 0.04693840657883504,
"volume": 3451.331474746893,
"volume_molar": 12.829878981693936,
"formula_full": "La40 Ti22 S88 O12",
"formula_reduced": "La20Ti11(S22O3)2",
"formula_anonymous": "A6B11C20D44",
"energy": -1182.37938792,
"energy_per_atom": -7.298638197037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1129.87138792,
"band_gap": 0.2809999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.163553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.517000Z",
"spacegroup": 59
},
{
"id": "mp-1186994",
"created_at": "2022-09-04T14:46:25.419974Z",
"structure_string": "Pr1 Mg149\n1.0\n13.836769 -7.988666 -0.000000\n-0.000000 15.977331 0.000000\n0.000000 -0.000000 15.610495\nPr Mg\n1 149\ndirect\n0.000000 -0.000000 -0.000000 Pr\n0.600094 0.200189 0.000000 Mg\n0.799202 0.200798 0.000000 Mg\n0.401597 0.200798 0.000000 Mg\n0.003491 0.206993 0.000000 Mg\n0.203503 0.206994 0.000000 Mg\n0.799811 0.399906 -0.000000 Mg\n0.600094 0.399906 -0.000000 Mg\n0.400420 0.400638 0.000000 Mg\n0.000218 0.400638 0.000000 Mg\n0.201862 0.403725 0.000000 Mg\n0.799202 0.598403 -0.000000 Mg\n0.000218 0.599580 -0.000000 Mg\n0.599362 0.599581 0.000000 Mg\n0.399654 0.600347 -0.000000 Mg\n0.200694 0.600347 -0.000000 Mg\n0.793006 0.796497 -0.000000 Mg\n0.003491 0.796497 0.000000 Mg\n0.201862 0.798137 0.000000 Mg\n0.596275 0.798138 -0.000000 Mg\n0.399654 0.799306 -0.000000 Mg\n0.203503 0.996510 -0.000000 Mg\n0.793006 0.996510 -0.000000 Mg\n0.599362 0.999781 0.000000 Mg\n0.400420 0.999781 0.000000 Mg\n0.868483 0.131516 0.164291 Mg\n0.263033 0.131517 0.164291 Mg\n0.868483 0.736967 0.164291 Mg\n0.666667 0.333333 0.166094 Mg\n0.667474 0.132885 0.166485 Mg\n0.465410 0.132885 0.166485 Mg\n0.465410 0.332526 0.166485 Mg\n0.867115 0.332526 0.166485 Mg\n0.667474 0.534590 0.166485 Mg\n0.867115 0.534590 0.166485 Mg\n0.466634 0.533366 0.167371 Mg\n0.066733 0.533367 0.167371 Mg\n0.466634 0.933267 0.167371 Mg\n0.267205 0.534411 0.167405 Mg\n0.267205 0.732794 0.167405 Mg\n0.465589 0.732795 0.167405 Mg\n0.068149 0.336170 0.167876 Mg\n0.268019 0.336170 0.167876 Mg\n0.663830 0.731980 0.167876 Mg\n0.068149 0.731980 0.167876 Mg\n0.268019 0.931850 0.167876 Mg\n0.663830 0.931851 0.167876 Mg\n0.068616 0.137232 0.171233 Mg\n0.068616 0.931384 0.171233 Mg\n0.862768 0.931384 0.171233 Mg\n0.800164 0.199836 0.332740 Mg\n0.399673 0.199836 0.332740 Mg\n0.800164 0.600327 0.332740 Mg\n0.600010 0.200020 0.332789 Mg\n0.799980 0.399990 0.332789 Mg\n0.600010 0.399990 0.332789 Mg\n0.400506 0.000184 0.333778 Mg\n0.599677 0.000184 0.333778 Mg\n0.400506 0.400323 0.333778 Mg\n0.999816 0.400324 0.333778 Mg\n0.999816 0.599493 0.333778 Mg\n0.599677 0.599494 0.333778 Mg\n0.200856 0.000135 0.333800 Mg\n0.799279 0.000136 0.333800 Mg\n0.999864 0.200720 0.333800 Mg\n0.200856 0.200721 0.333800 Mg\n0.799279 0.799144 0.333800 Mg\n0.999864 0.799144 0.333800 Mg\n0.400033 0.599967 0.333775 Mg\n0.199934 0.599968 0.333775 Mg\n0.400033 0.800067 0.333775 Mg\n0.200231 0.400462 0.334182 Mg\n0.200231 0.799769 0.334182 Mg\n0.599538 0.799769 0.334182 Mg\n0.000000 -0.000000 0.334610 Mg\n0.866433 0.133567 0.500000 Mg\n0.267134 0.133567 0.500000 Mg\n0.066783 0.133565 0.500000 Mg\n0.467093 0.134284 0.500000 Mg\n0.667191 0.134284 0.500000 Mg\n0.467093 0.332809 0.500000 Mg\n0.865716 0.332809 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266793 0.333643 0.500000 Mg\n0.066850 0.333643 0.500000 Mg\n0.667191 0.532906 0.500000 Mg\n0.865716 0.532907 0.500000 Mg\n0.466970 0.533030 0.500000 Mg\n0.066060 0.533030 0.500000 Mg\n0.266768 0.533536 0.500000 Mg\n0.866433 0.732867 0.500000 Mg\n0.066850 0.733207 0.500000 Mg\n0.666357 0.733207 0.500000 Mg\n0.266768 0.733232 0.500000 Mg\n0.466464 0.733232 0.500000 Mg\n0.066783 0.933217 0.500000 Mg\n0.866435 0.933217 0.500000 Mg\n0.266793 0.933149 0.500000 Mg\n0.666357 0.933149 0.500000 Mg\n0.466970 0.933939 0.500000 Mg\n0.000000 -0.000000 0.665389 Mg\n0.200231 0.400462 0.665818 Mg\n0.200231 0.799769 0.665818 Mg\n0.599538 0.799769 0.665818 Mg\n0.400033 0.599967 0.666225 Mg\n0.199934 0.599968 0.666225 Mg\n0.400033 0.800067 0.666225 Mg\n0.200856 0.000135 0.666200 Mg\n0.799279 0.000136 0.666200 Mg\n0.999864 0.200720 0.666200 Mg\n0.200856 0.200721 0.666200 Mg\n0.799279 0.799144 0.666200 Mg\n0.999864 0.799144 0.666200 Mg\n0.400506 0.000184 0.666223 Mg\n0.599677 0.000184 0.666223 Mg\n0.400506 0.400323 0.666223 Mg\n0.999816 0.400324 0.666223 Mg\n0.999816 0.599493 0.666223 Mg\n0.599677 0.599494 0.666223 Mg\n0.600010 0.200020 0.667211 Mg\n0.799980 0.399990 0.667211 Mg\n0.600010 0.399990 0.667211 Mg\n0.800164 0.199836 0.667259 Mg\n0.399673 0.199836 0.667259 Mg\n0.800164 0.600327 0.667259 Mg\n0.068616 0.137232 0.828767 Mg\n0.068616 0.931384 0.828767 Mg\n0.862768 0.931384 0.828767 Mg\n0.068149 0.336170 0.832125 Mg\n0.268019 0.336170 0.832125 Mg\n0.663830 0.731980 0.832125 Mg\n0.068149 0.731980 0.832125 Mg\n0.268019 0.931850 0.832125 Mg\n0.663830 0.931851 0.832125 Mg\n0.267205 0.534411 0.832595 Mg\n0.267205 0.732794 0.832595 Mg\n0.465589 0.732795 0.832595 Mg\n0.466634 0.533366 0.832630 Mg\n0.066733 0.533367 0.832630 Mg\n0.466634 0.933267 0.832630 Mg\n0.667474 0.132885 0.833515 Mg\n0.465410 0.132885 0.833515 Mg\n0.465410 0.332526 0.833515 Mg\n0.867115 0.332526 0.833515 Mg\n0.667474 0.534590 0.833515 Mg\n0.867115 0.534590 0.833515 Mg\n0.666667 0.333333 0.833906 Mg\n0.868483 0.131516 0.835709 Mg\n0.263033 0.131517 0.835709 Mg\n0.868483 0.736967 0.835709 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pr",
"Mg"
],
"chemical_system": "Mg-Pr",
"density": 1.8103102063397458,
"density_atomic": 0.04346459741995506,
"volume": 3451.084535551994,
"volume_molar": 13.85527789850222,
"formula_full": "Pr1 Mg149",
"formula_reduced": "PrMg149",
"formula_anonymous": "AB149",
"energy": -246.79825056,
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"energy_uncorrected": -246.79825056,
"band_gap": 0.1735999999999999,
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"updated_at": "2021-11-28T01:37:34.988000Z",
"spacegroup": 187
},
{
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{
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"created_at": "2022-09-04T14:42:50.507397Z",
"structure_string": "Y1 Mg149\n1.0\n13.832188 -7.986022 -0.000000\n-0.000000 15.972043 0.000000\n0.000000 -0.000000 15.606670\nY Mg\n1 149\ndirect\n0.000000 -0.000000 0.000000 Y\n0.600035 0.200069 0.000000 Mg\n0.799431 0.200569 0.000000 Mg\n0.401138 0.200569 0.000000 Mg\n0.002875 0.204800 0.000000 Mg\n0.201925 0.204800 0.000000 Mg\n0.000132 0.400133 0.000000 Mg\n0.400002 0.400133 0.000000 Mg\n0.799931 0.399965 0.000000 Mg\n0.600035 0.399965 0.000000 Mg\n0.201543 0.403087 0.000000 Mg\n0.799431 0.598861 0.000000 Mg\n0.000132 0.599998 0.000000 Mg\n0.599867 0.599998 0.000000 Mg\n0.200463 0.600231 0.000000 Mg\n0.399769 0.600231 0.000000 Mg\n0.201543 0.798457 0.000000 Mg\n0.596913 0.798457 0.000000 Mg\n0.795200 0.798075 0.000000 Mg\n0.002875 0.798075 0.000000 Mg\n0.399769 0.799537 0.000000 Mg\n0.201925 0.997125 0.000000 Mg\n0.795200 0.997126 0.000000 Mg\n0.599867 0.999869 0.000000 Mg\n0.400002 0.999869 0.000000 Mg\n0.868030 0.131970 0.164720 Mg\n0.263941 0.131970 0.164720 Mg\n0.868030 0.736059 0.164720 Mg\n0.666667 0.333333 0.166154 Mg\n0.667335 0.132970 0.166526 Mg\n0.465635 0.132971 0.166526 Mg\n0.465635 0.332664 0.166526 Mg\n0.867030 0.332665 0.166526 Mg\n0.867030 0.534365 0.166526 Mg\n0.667335 0.534365 0.166526 Mg\n0.466653 0.533347 0.167236 Mg\n0.066694 0.533347 0.167236 Mg\n0.466653 0.933306 0.167236 Mg\n0.267139 0.534278 0.167366 Mg\n0.267139 0.732861 0.167366 Mg\n0.465722 0.732861 0.167366 Mg\n0.067971 0.335583 0.167677 Mg\n0.267611 0.335583 0.167677 Mg\n0.067971 0.732389 0.167677 Mg\n0.664417 0.732389 0.167677 Mg\n0.664417 0.932029 0.167677 Mg\n0.267611 0.932029 0.167677 Mg\n0.067880 0.135759 0.169504 Mg\n0.864241 0.932121 0.169504 Mg\n0.067880 0.932121 0.169504 Mg\n0.399766 0.199883 0.332843 Mg\n0.800117 0.199883 0.332843 Mg\n0.800117 0.600234 0.332843 Mg\n0.600000 0.199999 0.332803 Mg\n0.800000 0.400000 0.332803 Mg\n0.600000 0.400000 0.332803 Mg\n0.200556 0.000019 0.333458 Mg\n0.799463 0.000019 0.333458 Mg\n0.999981 0.200537 0.333458 Mg\n0.200556 0.200538 0.333458 Mg\n0.799463 0.799443 0.333458 Mg\n0.999981 0.799444 0.333458 Mg\n0.400455 0.000190 0.333747 Mg\n0.599737 0.000191 0.333747 Mg\n0.999809 0.400263 0.333747 Mg\n0.400455 0.400263 0.333747 Mg\n0.599737 0.599545 0.333747 Mg\n0.999809 0.599546 0.333747 Mg\n0.400064 0.599936 0.333708 Mg\n0.199871 0.599936 0.333708 Mg\n0.400064 0.800129 0.333708 Mg\n0.200234 0.400467 0.334140 Mg\n0.599533 0.799767 0.334140 Mg\n0.200234 0.799767 0.334140 Mg\n0.000000 -0.000000 0.334692 Mg\n0.866442 0.133558 0.500000 Mg\n0.267116 0.133558 0.500000 Mg\n0.066803 0.133607 0.500000 Mg\n0.467018 0.134120 0.500000 Mg\n0.667101 0.134120 0.500000 Mg\n0.467018 0.332899 0.500000 Mg\n0.865880 0.332899 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066813 0.333594 0.500000 Mg\n0.266781 0.333594 0.500000 Mg\n0.667101 0.532981 0.500000 Mg\n0.865880 0.532982 0.500000 Mg\n0.466937 0.533063 0.500000 Mg\n0.066126 0.533063 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866442 0.732885 0.500000 Mg\n0.666406 0.733219 0.500000 Mg\n0.066813 0.733219 0.500000 Mg\n0.466461 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066803 0.933197 0.500000 Mg\n0.866393 0.933197 0.500000 Mg\n0.666406 0.933187 0.500000 Mg\n0.266781 0.933187 0.500000 Mg\n0.466937 0.933874 0.500000 Mg\n0.000000 -0.000000 0.665308 Mg\n0.200234 0.400467 0.665860 Mg\n0.599533 0.799767 0.665860 Mg\n0.200234 0.799767 0.665860 Mg\n0.400064 0.599936 0.666291 Mg\n0.199871 0.599936 0.666291 Mg\n0.400064 0.800129 0.666291 Mg\n0.400455 0.000190 0.666253 Mg\n0.599737 0.000191 0.666253 Mg\n0.999809 0.400263 0.666253 Mg\n0.400455 0.400263 0.666253 Mg\n0.599737 0.599545 0.666253 Mg\n0.999809 0.599546 0.666253 Mg\n0.200556 0.000019 0.666542 Mg\n0.799463 0.000019 0.666542 Mg\n0.999981 0.200537 0.666542 Mg\n0.200556 0.200538 0.666542 Mg\n0.799463 0.799443 0.666542 Mg\n0.999981 0.799444 0.666542 Mg\n0.600000 0.199999 0.667196 Mg\n0.800000 0.400000 0.667196 Mg\n0.600000 0.400000 0.667196 Mg\n0.399766 0.199883 0.667157 Mg\n0.800117 0.199883 0.667157 Mg\n0.800117 0.600234 0.667157 Mg\n0.067880 0.135759 0.830496 Mg\n0.864241 0.932121 0.830496 Mg\n0.067880 0.932121 0.830496 Mg\n0.067971 0.335583 0.832323 Mg\n0.267611 0.335583 0.832323 Mg\n0.067971 0.732389 0.832323 Mg\n0.664417 0.732389 0.832323 Mg\n0.664417 0.932029 0.832323 Mg\n0.267611 0.932029 0.832323 Mg\n0.267139 0.534278 0.832634 Mg\n0.267139 0.732861 0.832634 Mg\n0.465722 0.732861 0.832634 Mg\n0.466653 0.533347 0.832764 Mg\n0.066694 0.533347 0.832764 Mg\n0.466653 0.933306 0.832764 Mg\n0.667335 0.132970 0.833474 Mg\n0.465635 0.132971 0.833474 Mg\n0.465635 0.332664 0.833474 Mg\n0.867030 0.332665 0.833474 Mg\n0.867030 0.534365 0.833474 Mg\n0.667335 0.534365 0.833474 Mg\n0.666667 0.333333 0.833846 Mg\n0.868030 0.131970 0.835279 Mg\n0.263941 0.131970 0.835279 Mg\n0.868030 0.736059 0.835279 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 1.7869091582098606,
"density_atomic": 0.04350404684691072,
"volume": 3447.9550954844494,
"volume_molar": 13.842713946111065,
"formula_full": "Y1 Mg149",
"formula_reduced": "YMg149",
"formula_anonymous": "AB149",
"energy": -248.82361606,
"energy_per_atom": -1.6588241070666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.82361606,
"band_gap": 0.2634999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.033000Z",
"spacegroup": 187
},
{
"id": "mp-1185583",
"created_at": "2022-09-04T14:41:26.922068Z",
"structure_string": "Mg149 Re1\n1.0\n13.809797 -7.973093 0.000000\n-0.000000 15.946188 -0.000000\n-0.000000 -0.000000 15.652750\nMg Re\n149 1\ndirect\n0.603400 0.000555 0.000000 Mg\n0.397156 0.000556 0.000000 Mg\n0.812770 0.001650 -0.000000 Mg\n0.188880 0.001650 0.000000 Mg\n0.998350 0.187229 -0.000000 Mg\n0.188880 0.187229 -0.000000 Mg\n0.800885 0.199115 -0.000000 Mg\n0.398231 0.199115 -0.000000 Mg\n0.599695 0.199390 -0.000000 Mg\n0.198294 0.396587 0.000000 Mg\n0.999445 0.396600 -0.000000 Mg\n0.397156 0.396600 0.000000 Mg\n0.599695 0.400304 0.000000 Mg\n0.800610 0.400305 -0.000000 Mg\n0.199478 0.599738 0.000000 Mg\n0.400262 0.599738 0.000000 Mg\n0.800885 0.601770 -0.000000 Mg\n0.999445 0.602845 0.000000 Mg\n0.603400 0.602845 0.000000 Mg\n0.400262 0.800523 0.000000 Mg\n0.603413 0.801706 0.000000 Mg\n0.198294 0.801707 0.000000 Mg\n0.812770 0.811120 -0.000000 Mg\n0.998350 0.811120 0.000000 Mg\n0.062796 0.125592 0.156004 Mg\n0.874408 0.937204 0.156004 Mg\n0.062796 0.937204 0.156004 Mg\n0.066088 0.330949 0.165383 Mg\n0.264861 0.330950 0.165383 Mg\n0.066088 0.735138 0.165383 Mg\n0.669051 0.735139 0.165383 Mg\n0.264861 0.933912 0.165383 Mg\n0.669051 0.933912 0.165383 Mg\n0.066569 0.533285 0.165852 Mg\n0.466716 0.533285 0.165852 Mg\n0.466716 0.933431 0.165852 Mg\n0.266412 0.532824 0.166175 Mg\n0.467176 0.733588 0.166175 Mg\n0.266412 0.733588 0.166175 Mg\n0.467175 0.133695 0.166791 Mg\n0.666520 0.133695 0.166791 Mg\n0.467175 0.333480 0.166791 Mg\n0.866305 0.333480 0.166791 Mg\n0.866305 0.532825 0.166791 Mg\n0.666520 0.532825 0.166791 Mg\n0.666667 0.333333 0.166797 Mg\n0.269134 0.134567 0.166941 Mg\n0.865433 0.134567 0.166941 Mg\n0.865433 0.730866 0.166941 Mg\n0.000338 0.198837 0.330678 Mg\n0.198500 0.198838 0.330678 Mg\n0.801162 0.801500 0.330678 Mg\n0.000338 0.801500 0.330678 Mg\n0.801162 0.999662 0.330678 Mg\n0.198500 0.999662 0.330678 Mg\n0.000000 0.000000 0.332367 Mg\n0.399164 0.999752 0.332577 Mg\n0.600588 0.999752 0.332577 Mg\n0.000249 0.399412 0.332577 Mg\n0.399164 0.399412 0.332577 Mg\n0.000249 0.600836 0.332577 Mg\n0.600588 0.600837 0.332577 Mg\n0.199956 0.399911 0.332987 Mg\n0.600089 0.800044 0.332987 Mg\n0.199956 0.800044 0.332987 Mg\n0.200053 0.600026 0.333246 Mg\n0.399973 0.600026 0.333246 Mg\n0.399973 0.799947 0.333246 Mg\n0.599813 0.199626 0.333545 Mg\n0.599813 0.400187 0.333545 Mg\n0.800373 0.400187 0.333545 Mg\n0.399916 0.199957 0.333782 Mg\n0.800042 0.199958 0.333782 Mg\n0.800042 0.600083 0.333782 Mg\n0.867120 0.132880 0.500000 Mg\n0.265759 0.132880 0.500000 Mg\n0.066485 0.132969 0.500000 Mg\n0.466714 0.133463 0.500000 Mg\n0.666749 0.133463 0.500000 Mg\n0.266325 0.332523 0.500000 Mg\n0.066197 0.332523 0.500000 Mg\n0.466714 0.333251 0.500000 Mg\n0.866537 0.333251 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266365 0.532730 0.500000 Mg\n0.065937 0.532968 0.500000 Mg\n0.467031 0.532969 0.500000 Mg\n0.866537 0.533286 0.500000 Mg\n0.666749 0.533286 0.500000 Mg\n0.467270 0.733635 0.500000 Mg\n0.266365 0.733635 0.500000 Mg\n0.066197 0.733675 0.500000 Mg\n0.667477 0.733675 0.500000 Mg\n0.867120 0.734242 0.500000 Mg\n0.066485 0.933515 0.500000 Mg\n0.867031 0.933515 0.500000 Mg\n0.467031 0.934063 0.500000 Mg\n0.266325 0.933803 0.500000 Mg\n0.667477 0.933803 0.500000 Mg\n0.399916 0.199957 0.666218 Mg\n0.800042 0.199958 0.666218 Mg\n0.800042 0.600083 0.666218 Mg\n0.599813 0.199626 0.666455 Mg\n0.599813 0.400187 0.666455 Mg\n0.800373 0.400187 0.666455 Mg\n0.200053 0.600026 0.666754 Mg\n0.399973 0.600026 0.666754 Mg\n0.399973 0.799947 0.666754 Mg\n0.199956 0.399911 0.667013 Mg\n0.600089 0.800044 0.667013 Mg\n0.199956 0.800044 0.667013 Mg\n0.399164 0.999752 0.667424 Mg\n0.600588 0.999752 0.667424 Mg\n0.000249 0.399412 0.667424 Mg\n0.399164 0.399412 0.667424 Mg\n0.000249 0.600836 0.667424 Mg\n0.600588 0.600837 0.667424 Mg\n0.000000 0.000000 0.667634 Mg\n0.000338 0.198837 0.669322 Mg\n0.198500 0.198838 0.669322 Mg\n0.801162 0.801500 0.669322 Mg\n0.000338 0.801500 0.669322 Mg\n0.801162 0.999662 0.669322 Mg\n0.198500 0.999662 0.669322 Mg\n0.269134 0.134567 0.833058 Mg\n0.865433 0.134567 0.833058 Mg\n0.865433 0.730866 0.833058 Mg\n0.666667 0.333333 0.833203 Mg\n0.467175 0.133695 0.833209 Mg\n0.666520 0.133695 0.833209 Mg\n0.467175 0.333480 0.833209 Mg\n0.866305 0.333480 0.833209 Mg\n0.866305 0.532825 0.833209 Mg\n0.666520 0.532825 0.833209 Mg\n0.266412 0.532824 0.833825 Mg\n0.467176 0.733588 0.833825 Mg\n0.266412 0.733588 0.833825 Mg\n0.066569 0.533285 0.834148 Mg\n0.466716 0.533285 0.834148 Mg\n0.466716 0.933431 0.834148 Mg\n0.066088 0.330949 0.834618 Mg\n0.264861 0.330950 0.834618 Mg\n0.066088 0.735138 0.834618 Mg\n0.669051 0.735139 0.834618 Mg\n0.264861 0.933912 0.834618 Mg\n0.669051 0.933912 0.834618 Mg\n0.062796 0.125592 0.843997 Mg\n0.874408 0.937204 0.843997 Mg\n0.062796 0.937204 0.843997 Mg\n0.000000 0.000000 -0.000000 Re\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Re"
],
"chemical_system": "Mg-Re",
"density": 1.8343048872964698,
"density_atomic": 0.04351674824224755,
"volume": 3446.9487279928435,
"volume_molar": 13.83867362165057,
"formula_full": "Mg149 Re1",
"formula_reduced": "Mg149Re",
"formula_anonymous": "AB149",
"energy": -253.03486945,
"energy_per_atom": -1.6868991296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.03486945,
"band_gap": 0.1088,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.642000Z",
"spacegroup": 187
},
{
"id": "mp-1185556",
"created_at": "2022-09-04T14:44:21.549985Z",
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"nsites": 150,
"nelements": 2,
"elements": [
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"H"
],
"chemical_system": "H-Mg",
"density": 1.745726606305597,
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"volume": 3445.6853679510423,
"volume_molar": 13.833601533649048,
"formula_full": "Mg149 H1",
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"updated_at": "2021-11-28T01:36:32.232000Z",
"spacegroup": 187
},
{
"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",
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"elements": [
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],
"chemical_system": "In-Mg",
"density": 1.800697339059624,
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"volume": 3445.448904718287,
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"formula_full": "Mg149 In1",
"formula_reduced": "Mg149In",
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"updated_at": "2021-11-28T01:37:19.468000Z",
"spacegroup": 187
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{
"id": "mp-1206225",
"created_at": "2022-09-04T14:47:37.102866Z",
"structure_string": "Tb2 Te3\n1.0\n9.816850 0.000000 0.000000\n0.000000 9.816850 0.000000\n0.000000 0.000000 35.751802\nTb Te\n2 3\ndirect\n0.500000 0.500000 0.284070 Tb\n0.500000 0.500000 0.715930 Tb\n0.500000 0.500000 0.642031 Te\n0.500000 0.500000 0.357969 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Tb-Te",
"density": 0.3376823885360381,
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"volume": 3445.4206049495233,
"volume_molar": 414.97615720820767,
"formula_full": "Tb2 Te3",
"formula_reduced": "Tb2Te3",
"formula_anonymous": "A2B3",
"energy": -12.76986251,
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"updated_at": "2021-11-28T01:38:21.948000Z",
"spacegroup": 123
},
{
"id": "mp-1185250",
"created_at": "2022-09-04T14:43:47.474388Z",
"structure_string": "Er1 Mg149\n1.0\n13.825155 -7.981961 0.000000\n-0.000000 15.963920 0.000000\n0.000000 0.000000 15.603361\nEr Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Er\n0.599981 0.199963 0.000000 Mg\n0.401129 0.200564 0.000000 Mg\n0.799436 0.200564 0.000000 Mg\n0.201525 0.204155 0.000000 Mg\n0.002629 0.204155 0.000000 Mg\n0.000144 0.400095 0.000000 Mg\n0.399951 0.400095 0.000000 Mg\n0.599981 0.400019 0.000000 Mg\n0.800037 0.400019 0.000000 Mg\n0.201407 0.402814 0.000000 Mg\n0.799436 0.598871 0.000000 Mg\n0.399798 0.600202 0.000000 Mg\n0.200404 0.600202 0.000000 Mg\n0.599905 0.600048 0.000000 Mg\n0.000144 0.600049 0.000000 Mg\n0.201407 0.798593 0.000000 Mg\n0.597186 0.798593 0.000000 Mg\n0.002629 0.798475 0.000000 Mg\n0.795845 0.798475 0.000000 Mg\n0.399798 0.799596 0.000000 Mg\n0.795845 0.997371 0.000000 Mg\n0.201525 0.997371 0.000000 Mg\n0.399951 0.999857 0.000000 Mg\n0.599905 0.999857 0.000000 Mg\n0.264093 0.132047 0.164806 Mg\n0.867954 0.132047 0.164806 Mg\n0.867954 0.735907 0.164806 Mg\n0.666667 0.333333 0.166135 Mg\n0.667293 0.132961 0.166507 Mg\n0.465668 0.132961 0.166507 Mg\n0.867039 0.332707 0.166507 Mg\n0.465668 0.332707 0.166507 Mg\n0.867039 0.534332 0.166507 Mg\n0.667293 0.534332 0.166507 Mg\n0.466662 0.533338 0.167153 Mg\n0.066675 0.533338 0.167153 Mg\n0.466662 0.933325 0.167153 Mg\n0.267092 0.534183 0.167291 Mg\n0.267092 0.732908 0.167291 Mg\n0.465816 0.732908 0.167291 Mg\n0.067880 0.335396 0.167548 Mg\n0.267516 0.335396 0.167548 Mg\n0.664604 0.732484 0.167548 Mg\n0.067880 0.732484 0.167548 Mg\n0.664604 0.932119 0.167548 Mg\n0.267516 0.932119 0.167548 Mg\n0.067682 0.135363 0.169068 Mg\n0.067682 0.932318 0.169068 Mg\n0.864637 0.932319 0.169068 Mg\n0.800147 0.199854 0.332872 Mg\n0.399707 0.199854 0.332872 Mg\n0.800147 0.600294 0.332872 Mg\n0.599982 0.199966 0.332796 Mg\n0.599982 0.400017 0.332796 Mg\n0.800034 0.400018 0.332796 Mg\n0.200460 0.000015 0.333397 Mg\n0.799555 0.000015 0.333397 Mg\n0.200460 0.200445 0.333397 Mg\n0.999985 0.200445 0.333397 Mg\n0.999985 0.799540 0.333397 Mg\n0.799555 0.799540 0.333397 Mg\n0.599796 0.000173 0.333674 Mg\n0.400378 0.000173 0.333674 Mg\n0.999827 0.400204 0.333674 Mg\n0.400378 0.400205 0.333674 Mg\n0.999827 0.599622 0.333674 Mg\n0.599796 0.599623 0.333674 Mg\n0.400073 0.599926 0.333674 Mg\n0.199852 0.599927 0.333674 Mg\n0.400073 0.800148 0.333674 Mg\n0.200199 0.400398 0.334062 Mg\n0.200199 0.799801 0.334062 Mg\n0.599602 0.799801 0.334062 Mg\n0.000000 0.000000 0.334620 Mg\n0.266977 0.133489 0.500000 Mg\n0.866511 0.133489 0.500000 Mg\n0.066779 0.133559 0.500000 Mg\n0.667067 0.134069 0.500000 Mg\n0.467002 0.134070 0.500000 Mg\n0.865930 0.332932 0.500000 Mg\n0.467002 0.332932 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066731 0.333476 0.500000 Mg\n0.266746 0.333477 0.500000 Mg\n0.667067 0.532998 0.500000 Mg\n0.865930 0.532998 0.500000 Mg\n0.466958 0.533043 0.500000 Mg\n0.066085 0.533043 0.500000 Mg\n0.266731 0.533463 0.500000 Mg\n0.866511 0.733023 0.500000 Mg\n0.666524 0.733253 0.500000 Mg\n0.066731 0.733254 0.500000 Mg\n0.266731 0.733269 0.500000 Mg\n0.466537 0.733269 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.866441 0.933221 0.500000 Mg\n0.266746 0.933269 0.500000 Mg\n0.666524 0.933269 0.500000 Mg\n0.466958 0.933915 0.500000 Mg\n0.000000 0.000000 0.665380 Mg\n0.200199 0.400398 0.665938 Mg\n0.200199 0.799801 0.665938 Mg\n0.599602 0.799801 0.665938 Mg\n0.400073 0.599926 0.666327 Mg\n0.199852 0.599927 0.666327 Mg\n0.400073 0.800148 0.666327 Mg\n0.599796 0.000173 0.666325 Mg\n0.400378 0.000173 0.666325 Mg\n0.999827 0.400204 0.666325 Mg\n0.400378 0.400205 0.666325 Mg\n0.999827 0.599622 0.666325 Mg\n0.599796 0.599623 0.666325 Mg\n0.200460 0.000015 0.666604 Mg\n0.799555 0.000015 0.666604 Mg\n0.200460 0.200445 0.666604 Mg\n0.999985 0.200445 0.666604 Mg\n0.999985 0.799540 0.666604 Mg\n0.799555 0.799540 0.666604 Mg\n0.599982 0.199966 0.667204 Mg\n0.599982 0.400017 0.667204 Mg\n0.800034 0.400018 0.667204 Mg\n0.800147 0.199854 0.667128 Mg\n0.399707 0.199854 0.667128 Mg\n0.800147 0.600294 0.667128 Mg\n0.067682 0.135363 0.830932 Mg\n0.067682 0.932318 0.830932 Mg\n0.864637 0.932319 0.830932 Mg\n0.067880 0.335396 0.832452 Mg\n0.267516 0.335396 0.832452 Mg\n0.664604 0.732484 0.832452 Mg\n0.067880 0.732484 0.832452 Mg\n0.664604 0.932119 0.832452 Mg\n0.267516 0.932119 0.832452 Mg\n0.267092 0.534183 0.832710 Mg\n0.267092 0.732908 0.832710 Mg\n0.465816 0.732908 0.832710 Mg\n0.466662 0.533338 0.832847 Mg\n0.066675 0.533338 0.832847 Mg\n0.466662 0.933325 0.832847 Mg\n0.667293 0.132961 0.833493 Mg\n0.465668 0.132961 0.833493 Mg\n0.867039 0.332707 0.833493 Mg\n0.465668 0.332707 0.833493 Mg\n0.867039 0.534332 0.833493 Mg\n0.667293 0.534332 0.833493 Mg\n0.666667 0.333333 0.833865 Mg\n0.264093 0.132047 0.835195 Mg\n0.867954 0.132047 0.835195 Mg\n0.867954 0.735907 0.835195 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Er",
"Mg"
],
"chemical_system": "Er-Mg",
"density": 1.826888599655612,
"density_atomic": 0.04355756072696903,
"volume": 3443.719012188078,
"volume_molar": 13.82570708618984,
"formula_full": "Er1 Mg149",
"formula_reduced": "ErMg149",
"formula_anonymous": "AB149",
"energy": -246.87367554,
"energy_per_atom": -1.6458245035999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87367554,
"band_gap": 0.2803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.398000Z",
"spacegroup": 187
},
{
"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
}
]
}