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{
"id": "mp-1185638",
"created_at": "2022-09-04T14:41:05.821130Z",
"structure_string": "Mg149 Te1\n1.0\n13.773927 -7.952384 0.000000\n0.000000 15.904769 -0.000000\n-0.000000 -0.000000 15.573247\nMg Te\n149 1\ndirect\n0.797284 0.001482 -0.000000 Mg\n0.204198 0.001482 -0.000000 Mg\n0.400461 0.200231 -0.000000 Mg\n0.799769 0.200231 -0.000000 Mg\n0.600312 0.200625 -0.000000 Mg\n0.204198 0.202716 -0.000000 Mg\n0.998518 0.202715 -0.000000 Mg\n0.199644 0.399288 -0.000000 Mg\n0.799375 0.399687 -0.000000 Mg\n0.600312 0.399688 -0.000000 Mg\n0.000336 0.401362 -0.000000 Mg\n0.401026 0.401362 -0.000000 Mg\n0.598638 0.598973 -0.000000 Mg\n0.000336 0.598974 -0.000000 Mg\n0.799769 0.599539 -0.000000 Mg\n0.399704 0.600296 -0.000000 Mg\n0.200592 0.600296 -0.000000 Mg\n0.797284 0.795802 -0.000000 Mg\n0.998518 0.795803 -0.000000 Mg\n0.399704 0.799408 -0.000000 Mg\n0.199644 0.800356 -0.000000 Mg\n0.600713 0.800356 -0.000000 Mg\n0.598638 0.999664 -0.000000 Mg\n0.401026 0.999665 -0.000000 Mg\n0.666666 0.333333 0.166238 Mg\n0.666678 0.133374 0.166205 Mg\n0.466697 0.133374 0.166205 Mg\n0.466697 0.333322 0.166205 Mg\n0.866626 0.333322 0.166205 Mg\n0.666678 0.533303 0.166205 Mg\n0.866626 0.533304 0.166205 Mg\n0.266593 0.533186 0.166341 Mg\n0.466813 0.733407 0.166341 Mg\n0.266593 0.733407 0.166341 Mg\n0.266672 0.332963 0.166285 Mg\n0.066291 0.332964 0.166285 Mg\n0.066291 0.733327 0.166285 Mg\n0.667036 0.733327 0.166285 Mg\n0.667036 0.933708 0.166285 Mg\n0.266672 0.933709 0.166285 Mg\n0.466534 0.533467 0.166552 Mg\n0.066932 0.533467 0.166552 Mg\n0.466534 0.933068 0.166552 Mg\n0.266872 0.133436 0.167252 Mg\n0.866564 0.133437 0.167252 Mg\n0.866564 0.733128 0.167252 Mg\n0.067185 0.134369 0.169660 Mg\n0.067185 0.932816 0.169660 Mg\n0.865631 0.932816 0.169660 Mg\n-0.000000 0.000000 0.332676 Mg\n0.199813 0.399624 0.332679 Mg\n0.199813 0.800188 0.332679 Mg\n0.600376 0.800188 0.332679 Mg\n0.800011 0.199989 0.332895 Mg\n0.399977 0.199989 0.332895 Mg\n0.800011 0.600023 0.332895 Mg\n0.600222 0.200446 0.332907 Mg\n0.600222 0.399777 0.332907 Mg\n0.799554 0.399777 0.332907 Mg\n0.200322 0.600162 0.333005 Mg\n0.399838 0.600162 0.333005 Mg\n0.399838 0.799678 0.333005 Mg\n0.399995 -0.000014 0.333303 Mg\n0.599991 -0.000014 0.333303 Mg\n0.399995 0.400009 0.333303 Mg\n0.000014 0.400009 0.333303 Mg\n0.599991 0.600005 0.333303 Mg\n0.000014 0.600005 0.333303 Mg\n0.799854 0.000105 0.334386 Mg\n0.200252 0.000106 0.334386 Mg\n0.200252 0.200146 0.334386 Mg\n0.999894 0.200146 0.334386 Mg\n0.999894 0.799748 0.334386 Mg\n0.799854 0.799748 0.334386 Mg\n0.066495 0.132990 0.500000 Mg\n0.666532 0.133207 0.500000 Mg\n0.466677 0.133208 0.500000 Mg\n0.266895 0.133447 0.500000 Mg\n0.866552 0.133447 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866792 0.333468 0.500000 Mg\n0.466677 0.333468 0.500000 Mg\n0.066845 0.333441 0.500000 Mg\n0.266597 0.333441 0.500000 Mg\n0.866792 0.533323 0.500000 Mg\n0.666532 0.533323 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.066756 0.533379 0.500000 Mg\n0.266643 0.533286 0.500000 Mg\n0.866552 0.733104 0.500000 Mg\n0.466714 0.733357 0.500000 Mg\n0.266643 0.733357 0.500000 Mg\n0.666560 0.733403 0.500000 Mg\n0.066845 0.733403 0.500000 Mg\n0.466621 0.933243 0.500000 Mg\n0.666560 0.933156 0.500000 Mg\n0.266597 0.933156 0.500000 Mg\n0.867011 0.933506 0.500000 Mg\n0.066495 0.933506 0.500000 Mg\n0.799854 0.000105 0.665614 Mg\n0.200252 0.000106 0.665614 Mg\n0.200252 0.200146 0.665614 Mg\n0.999894 0.200146 0.665614 Mg\n0.999894 0.799748 0.665614 Mg\n0.799854 0.799748 0.665614 Mg\n0.399995 -0.000014 0.666696 Mg\n0.599991 -0.000014 0.666696 Mg\n0.399995 0.400009 0.666696 Mg\n0.000014 0.400009 0.666696 Mg\n0.599991 0.600005 0.666696 Mg\n0.000014 0.600005 0.666696 Mg\n0.200322 0.600162 0.666994 Mg\n0.399838 0.600162 0.666994 Mg\n0.399838 0.799678 0.666994 Mg\n0.600222 0.200446 0.667093 Mg\n0.600222 0.399777 0.667093 Mg\n0.799554 0.399777 0.667093 Mg\n0.800011 0.199989 0.667105 Mg\n0.399977 0.199989 0.667105 Mg\n0.800011 0.600023 0.667105 Mg\n0.199813 0.399624 0.667321 Mg\n0.199813 0.800188 0.667321 Mg\n0.600376 0.800188 0.667321 Mg\n-0.000000 0.000000 0.667324 Mg\n0.067185 0.134369 0.830340 Mg\n0.067185 0.932816 0.830340 Mg\n0.865631 0.932816 0.830340 Mg\n0.266872 0.133436 0.832748 Mg\n0.866564 0.133437 0.832748 Mg\n0.866564 0.733128 0.832748 Mg\n0.466534 0.533467 0.833448 Mg\n0.066932 0.533467 0.833448 Mg\n0.466534 0.933068 0.833448 Mg\n0.266672 0.332963 0.833714 Mg\n0.066291 0.332964 0.833714 Mg\n0.066291 0.733327 0.833714 Mg\n0.667036 0.733327 0.833714 Mg\n0.667036 0.933708 0.833714 Mg\n0.266672 0.933709 0.833714 Mg\n0.266593 0.533186 0.833659 Mg\n0.466813 0.733407 0.833659 Mg\n0.266593 0.733407 0.833659 Mg\n0.666678 0.133374 0.833796 Mg\n0.466697 0.133374 0.833796 Mg\n0.466697 0.333322 0.833796 Mg\n0.866626 0.333322 0.833796 Mg\n0.666678 0.533303 0.833796 Mg\n0.866626 0.533304 0.833796 Mg\n0.666666 0.333333 0.833762 Mg\n-0.000000 0.000000 -0.000000 Te\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 1.824758671746656,
"density_atomic": 0.04396701124454312,
"volume": 3411.6487737978086,
"volume_molar": 13.696952759661203,
"formula_full": "Mg149 Te1",
"formula_reduced": "Mg149Te",
"formula_anonymous": "AB149",
"energy": -246.20480254,
"energy_per_atom": -1.6413653502666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.78280254,
"band_gap": 0.1577000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.950000Z",
"spacegroup": 187
},
{
"id": "mp-1185635",
"created_at": "2022-09-04T14:39:32.362716Z",
"structure_string": "Mg149 Tl1\n1.0\n13.782338 -7.957352 0.000000\n-0.000098 15.914535 0.000000\n0.000000 0.000000 15.560781\nMg Tl\n149 1\ndirect\n0.798995 0.000688 -0.000000 Mg\n0.201693 0.000687 -0.000000 Mg\n0.400130 0.200065 -0.000000 Mg\n0.799935 0.200065 -0.000000 Mg\n0.600028 0.200058 -0.000000 Mg\n0.201692 0.201005 -0.000000 Mg\n0.999311 0.201006 -0.000000 Mg\n0.199751 0.399502 -0.000000 Mg\n0.799942 0.399972 -0.000000 Mg\n0.600028 0.399971 -0.000000 Mg\n0.400353 0.400398 -0.000000 Mg\n0.000047 0.400400 -0.000000 Mg\n0.599601 0.599648 -0.000000 Mg\n0.000046 0.599647 -0.000000 Mg\n0.799934 0.599869 -0.000000 Mg\n0.199980 0.599988 -0.000000 Mg\n0.400009 0.599991 -0.000000 Mg\n0.999313 0.798308 -0.000000 Mg\n0.798996 0.798308 -0.000000 Mg\n0.400010 0.800019 -0.000000 Mg\n0.600501 0.800250 -0.000000 Mg\n0.199750 0.800250 -0.000000 Mg\n0.400354 0.999955 -0.000000 Mg\n0.599602 0.999953 -0.000000 Mg\n0.066469 0.333240 0.166559 Mg\n0.266772 0.333240 0.166559 Mg\n0.066469 0.733228 0.166559 Mg\n0.666760 0.733230 0.166559 Mg\n0.666760 0.933531 0.166559 Mg\n0.266771 0.933531 0.166560 Mg\n0.466779 0.133312 0.166611 Mg\n0.666533 0.133313 0.166611 Mg\n0.866689 0.333466 0.166611 Mg\n0.466779 0.333468 0.166611 Mg\n0.666533 0.533222 0.166610 Mg\n0.866688 0.533222 0.166611 Mg\n0.666667 0.333333 0.166761 Mg\n0.266651 0.533301 0.166734 Mg\n0.466699 0.733349 0.166734 Mg\n0.266650 0.733348 0.166734 Mg\n0.066766 0.533383 0.166676 Mg\n0.466616 0.533384 0.166676 Mg\n0.466617 0.933234 0.166676 Mg\n0.866408 0.133590 0.167132 Mg\n0.267181 0.133591 0.167132 Mg\n0.866409 0.732817 0.167132 Mg\n0.067012 0.134024 0.168051 Mg\n0.865976 0.932988 0.168051 Mg\n0.067011 0.932987 0.168052 Mg\n0.199936 0.399872 0.333181 Mg\n0.600127 0.800064 0.333182 Mg\n0.199936 0.800064 0.333182 Mg\n0.600057 0.200113 0.333272 Mg\n0.799887 0.399942 0.333272 Mg\n0.600056 0.399944 0.333272 Mg\n0.600080 0.000042 0.333309 Mg\n0.399961 0.000042 0.333310 Mg\n0.399962 0.399920 0.333310 Mg\n0.999958 0.399920 0.333311 Mg\n0.600080 0.600038 0.333310 Mg\n0.999958 0.600038 0.333310 Mg\n0.400147 0.200074 0.333337 Mg\n0.799926 0.200073 0.333337 Mg\n0.799927 0.599854 0.333336 Mg\n-0.000000 0.000000 0.333441 Mg\n0.200061 0.600030 0.333391 Mg\n0.399968 0.600030 0.333392 Mg\n0.399969 0.799938 0.333392 Mg\n0.200050 0.000090 0.333816 Mg\n0.800041 0.000092 0.333817 Mg\n0.999911 0.199960 0.333816 Mg\n0.200051 0.199960 0.333816 Mg\n0.800041 0.799950 0.333817 Mg\n0.999910 0.799950 0.333816 Mg\n0.066617 0.133234 0.500000 Mg\n0.466734 0.133271 0.500000 Mg\n0.666538 0.133271 0.500000 Mg\n0.866664 0.133335 0.500000 Mg\n0.266673 0.133336 0.500000 Mg\n0.666668 0.333333 0.500000 Mg\n0.266753 0.333336 0.500000 Mg\n0.066584 0.333338 0.500000 Mg\n0.866728 0.333461 0.500000 Mg\n0.466733 0.333462 0.500000 Mg\n0.666539 0.533266 0.500000 Mg\n0.866729 0.533266 0.500000 Mg\n0.066596 0.533297 0.500000 Mg\n0.466702 0.533298 0.500000 Mg\n0.266596 0.533193 0.500000 Mg\n0.866664 0.733327 0.500000 Mg\n0.666663 0.733247 0.500000 Mg\n0.066583 0.733247 0.500000 Mg\n0.466809 0.733405 0.500000 Mg\n0.266595 0.733403 0.500000 Mg\n0.266753 0.933417 0.500000 Mg\n0.666663 0.933417 0.500000 Mg\n0.866766 0.933382 0.500000 Mg\n0.066615 0.933383 0.500000 Mg\n0.466703 0.933404 0.500000 Mg\n0.200050 0.000090 0.666184 Mg\n0.800041 0.000092 0.666183 Mg\n0.999911 0.199960 0.666184 Mg\n0.200051 0.199960 0.666184 Mg\n0.800041 0.799950 0.666183 Mg\n0.999910 0.799950 0.666184 Mg\n0.200061 0.600030 0.666609 Mg\n0.399968 0.600030 0.666608 Mg\n0.399969 0.799938 0.666608 Mg\n-0.000000 0.000000 0.666559 Mg\n0.400147 0.200074 0.666663 Mg\n0.799926 0.200073 0.666663 Mg\n0.799927 0.599854 0.666664 Mg\n0.600080 0.000042 0.666691 Mg\n0.399961 0.000042 0.666690 Mg\n0.399962 0.399920 0.666690 Mg\n0.999958 0.399920 0.666689 Mg\n0.600080 0.600038 0.666690 Mg\n0.999958 0.600038 0.666690 Mg\n0.600057 0.200113 0.666728 Mg\n0.799887 0.399942 0.666728 Mg\n0.600056 0.399944 0.666728 Mg\n0.199936 0.399872 0.666819 Mg\n0.600127 0.800064 0.666818 Mg\n0.199936 0.800064 0.666818 Mg\n0.067012 0.134024 0.831949 Mg\n0.865976 0.932988 0.831949 Mg\n0.067011 0.932987 0.831948 Mg\n0.866408 0.133590 0.832868 Mg\n0.267181 0.133591 0.832868 Mg\n0.866409 0.732817 0.832868 Mg\n0.066766 0.533383 0.833324 Mg\n0.466616 0.533384 0.833324 Mg\n0.466617 0.933234 0.833324 Mg\n0.266651 0.533301 0.833266 Mg\n0.466699 0.733349 0.833266 Mg\n0.266650 0.733348 0.833266 Mg\n0.666667 0.333333 0.833239 Mg\n0.466779 0.133312 0.833389 Mg\n0.666533 0.133313 0.833389 Mg\n0.866689 0.333466 0.833389 Mg\n0.466779 0.333468 0.833389 Mg\n0.666533 0.533222 0.833390 Mg\n0.866688 0.533222 0.833389 Mg\n0.066469 0.333240 0.833441 Mg\n0.266772 0.333240 0.833441 Mg\n0.066469 0.733228 0.833441 Mg\n0.666760 0.733230 0.833441 Mg\n0.666760 0.933531 0.833441 Mg\n0.266771 0.933531 0.833440 Mg\n0.000000 0.000000 -0.000000 Tl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tl"
],
"chemical_system": "Mg-Tl",
"density": 1.8613492825606717,
"density_atomic": 0.04394855116856293,
"volume": 3413.081797046754,
"volume_molar": 13.702706004806203,
"formula_full": "Mg149 Tl1",
"formula_reduced": "Mg149Tl",
"formula_anonymous": "AB149",
"energy": -245.09626401,
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"band_gap": 0.4897,
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"updated_at": "2021-11-28T01:34:25.890000Z",
"spacegroup": 187
},
{
"id": "mp-29827",
"created_at": "2022-09-04T14:39:17.975676Z",
"structure_string": "Rb16 Hg20 Te52\n1.0\n9.372655 0.000000 0.000000\n0.000000 10.260309 0.000000\n0.000000 0.000000 35.491478\nRb Hg Te\n16 20 52\ndirect\n0.507133 0.725597 0.984853 Rb\n0.007133 0.274403 0.015147 Rb\n0.992867 0.225597 0.515147 Rb\n0.492867 0.774403 0.484853 Rb\n0.492867 0.274403 0.015147 Rb\n0.992867 0.725597 0.984853 Rb\n0.007133 0.774403 0.484853 Rb\n0.507133 0.225597 0.515147 Rb\n0.750000 0.082988 0.840396 Rb\n0.250000 0.917012 0.159604 Rb\n0.750000 0.582988 0.659604 Rb\n0.250000 0.417012 0.340396 Rb\n0.250000 0.587905 0.753402 Rb\n0.750000 0.412095 0.246598 Rb\n0.250000 0.087905 0.746598 Rb\n0.750000 0.912095 0.253402 Rb\n0.750000 0.444113 0.802908 Hg\n0.250000 0.555887 0.197092 Hg\n0.750000 0.944113 0.697092 Hg\n0.250000 0.055887 0.302908 Hg\n0.475201 0.290905 0.903070 Hg\n0.975201 0.709095 0.096930 Hg\n0.024799 0.790905 0.596930 Hg\n0.524799 0.209095 0.403070 Hg\n0.524799 0.709095 0.096930 Hg\n0.024799 0.290905 0.903070 Hg\n0.975201 0.209095 0.403070 Hg\n0.475201 0.790905 0.596930 Hg\n0.491793 0.627664 0.855523 Hg\n0.991793 0.372336 0.144477 Hg\n0.008207 0.127664 0.644477 Hg\n0.508207 0.872336 0.355523 Hg\n0.508207 0.372336 0.144477 Hg\n0.008207 0.627664 0.855523 Hg\n0.991793 0.872336 0.355523 Hg\n0.491793 0.127664 0.644477 Hg\n0.472425 0.370342 0.824684 Te\n0.972425 0.629658 0.175316 Te\n0.027575 0.870342 0.675316 Te\n0.527575 0.129658 0.324684 Te\n0.527575 0.629658 0.175316 Te\n0.027575 0.370342 0.824684 Te\n0.972425 0.129658 0.324684 Te\n0.472425 0.870342 0.675316 Te\n0.250000 0.430476 0.941814 Te\n0.750000 0.569524 0.058186 Te\n0.250000 0.930476 0.558186 Te\n0.750000 0.069524 0.441814 Te\n0.750000 0.640432 0.903710 Te\n0.250000 0.359568 0.096290 Te\n0.750000 0.140432 0.596290 Te\n0.250000 0.859568 0.403710 Te\n0.750000 0.393510 0.936935 Te\n0.250000 0.606490 0.063065 Te\n0.750000 0.893510 0.563065 Te\n0.250000 0.106490 0.436935 Te\n0.250000 0.705164 0.901032 Te\n0.750000 0.294836 0.098968 Te\n0.250000 0.205164 0.598968 Te\n0.750000 0.794836 0.401032 Te\n0.250000 0.946730 0.855241 Te\n0.750000 0.053270 0.144759 Te\n0.250000 0.446730 0.644759 Te\n0.750000 0.553270 0.355241 Te\n0.750000 0.705447 0.765515 Te\n0.250000 0.294553 0.234485 Te\n0.750000 0.205447 0.734485 Te\n0.250000 0.794553 0.265515 Te\n0.502957 0.833400 0.801948 Te\n0.002957 0.166600 0.198052 Te\n0.997043 0.333400 0.698052 Te\n0.497043 0.666600 0.301948 Te\n0.497043 0.166600 0.198052 Te\n0.997043 0.833400 0.801948 Te\n0.002957 0.666600 0.301948 Te\n0.502957 0.333400 0.698052 Te\n0.750000 0.037407 0.968380 Te\n0.250000 0.962593 0.031620 Te\n0.750000 0.537407 0.531620 Te\n0.250000 0.462593 0.468380 Te\n0.505574 0.020914 0.920619 Te\n0.005574 0.979086 0.079381 Te\n0.994426 0.520914 0.579381 Te\n0.494426 0.479086 0.420619 Te\n0.494426 0.979086 0.079381 Te\n0.994426 0.020914 0.920619 Te\n0.005574 0.479086 0.420619 Te\n0.505574 0.520914 0.579381 Te\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Rb",
"Hg",
"Te"
],
"chemical_system": "Hg-Rb-Te",
"density": 5.845303868133963,
"density_atomic": 0.025783122692131753,
"volume": 3413.085414469792,
"volume_molar": 23.356909990727303,
"formula_full": "Rb16 Hg20 Te52",
"formula_reduced": "Rb4Hg5Te13",
"formula_anonymous": "A4B5C13",
"energy": -242.00310713,
"energy_per_atom": -2.7500353082954545,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.05910713,
"band_gap": 0.6505000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0548754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.524000Z",
"spacegroup": 62
},
{
"id": "mp-1185639",
"created_at": "2022-09-04T14:40:08.800949Z",
"structure_string": "Mg149 Ti1\n1.0\n13.773663 -7.952292 0.000000\n-0.000049 15.904496 0.000000\n0.000000 0.000000 15.583818\nMg Ti\n149 1\ndirect\n0.601680 0.000201 0.000000 Mg\n0.398522 0.000198 0.000000 Mg\n0.000406 0.196420 0.000000 Mg\n0.196010 0.196417 0.000000 Mg\n0.599778 0.199559 0.000000 Mg\n0.400090 0.200044 0.000000 Mg\n0.799956 0.200042 0.000000 Mg\n0.999800 0.398320 0.000000 Mg\n0.398520 0.398320 0.000000 Mg\n0.199882 0.399763 0.000000 Mg\n0.800441 0.400222 0.000000 Mg\n0.599781 0.400222 0.000000 Mg\n0.199882 0.599942 0.000000 Mg\n0.400060 0.599941 0.000000 Mg\n0.799956 0.599911 0.000000 Mg\n0.601678 0.601476 0.000000 Mg\n0.999800 0.601478 0.000000 Mg\n0.400059 0.800121 0.000000 Mg\n0.600235 0.800117 0.000000 Mg\n0.199881 0.800117 0.000000 Mg\n0.000408 0.803986 0.000000 Mg\n0.803582 0.803988 0.000000 Mg\n0.196009 0.999587 0.000000 Mg\n0.803577 0.999591 0.000000 Mg\n0.065374 0.130748 0.162945 Mg\n0.065374 0.934624 0.162944 Mg\n0.869251 0.934623 0.162943 Mg\n0.266477 0.133237 0.165905 Mg\n0.866761 0.133240 0.165903 Mg\n0.866761 0.733521 0.165905 Mg\n0.066650 0.533324 0.166486 Mg\n0.466677 0.533326 0.166489 Mg\n0.466674 0.933349 0.166488 Mg\n0.666667 0.333334 0.166312 Mg\n0.266216 0.333303 0.166547 Mg\n0.067084 0.333303 0.166545 Mg\n0.067084 0.733781 0.166545 Mg\n0.666695 0.733779 0.166545 Mg\n0.666697 0.932916 0.166543 Mg\n0.266221 0.932917 0.166544 Mg\n0.666975 0.133268 0.166658 Mg\n0.466292 0.133270 0.166657 Mg\n0.466293 0.333025 0.166658 Mg\n0.866731 0.333024 0.166657 Mg\n0.666975 0.533706 0.166660 Mg\n0.866734 0.533709 0.166658 Mg\n0.266727 0.533451 0.166743 Mg\n0.466551 0.733275 0.166741 Mg\n0.266727 0.733275 0.166741 Mg\n0.199373 0.199638 0.332014 Mg\n0.000265 0.199636 0.332015 Mg\n0.800366 0.800628 0.332013 Mg\n0.000260 0.800627 0.332014 Mg\n0.800366 0.999737 0.332012 Mg\n0.199370 0.999736 0.332013 Mg\n0.600184 0.999986 0.333108 Mg\n0.399799 0.999983 0.333106 Mg\n0.000015 0.399816 0.333107 Mg\n0.399798 0.399815 0.333108 Mg\n0.600185 0.600202 0.333105 Mg\n0.000016 0.600202 0.333106 Mg\n0.599916 0.199832 0.333135 Mg\n0.599918 0.400084 0.333136 Mg\n0.800168 0.400086 0.333134 Mg\n-0.000000 -0.000001 0.333414 Mg\n0.399861 0.199931 0.333386 Mg\n0.800069 0.199929 0.333383 Mg\n0.800067 0.600139 0.333382 Mg\n0.200127 0.400255 0.333602 Mg\n0.599747 0.799874 0.333602 Mg\n0.200127 0.799873 0.333601 Mg\n0.199897 0.599948 0.333479 Mg\n0.400050 0.599951 0.333481 Mg\n0.400051 0.800103 0.333479 Mg\n0.866871 0.133128 0.500000 Mg\n0.266256 0.133127 0.500000 Mg\n0.066613 0.133224 0.500000 Mg\n0.667075 0.133869 0.500000 Mg\n0.466797 0.133871 0.500000 Mg\n0.066406 0.332833 0.500000 Mg\n0.266429 0.332833 0.500000 Mg\n0.866132 0.332927 0.500000 Mg\n0.466797 0.332928 0.500000 Mg\n0.666667 0.333332 0.500000 Mg\n0.467064 0.532938 0.500000 Mg\n0.065874 0.532935 0.500000 Mg\n0.266473 0.532942 0.500000 Mg\n0.667074 0.533205 0.500000 Mg\n0.866134 0.533206 0.500000 Mg\n0.467057 0.733529 0.500000 Mg\n0.266469 0.733527 0.500000 Mg\n0.066405 0.733571 0.500000 Mg\n0.667168 0.733573 0.500000 Mg\n0.866874 0.733745 0.500000 Mg\n0.866780 0.933390 0.500000 Mg\n0.066616 0.933387 0.500000 Mg\n0.667167 0.933595 0.500000 Mg\n0.266429 0.933598 0.500000 Mg\n0.467065 0.934127 0.500000 Mg\n0.199897 0.599948 0.666521 Mg\n0.400050 0.599951 0.666519 Mg\n0.400051 0.800103 0.666521 Mg\n0.200127 0.400255 0.666398 Mg\n0.599747 0.799874 0.666398 Mg\n0.200127 0.799873 0.666399 Mg\n0.399861 0.199931 0.666614 Mg\n0.800069 0.199929 0.666616 Mg\n0.800067 0.600139 0.666618 Mg\n-0.000000 -0.000001 0.666586 Mg\n0.599916 0.199832 0.666865 Mg\n0.599918 0.400084 0.666864 Mg\n0.800168 0.400086 0.666866 Mg\n0.600184 0.999986 0.666892 Mg\n0.399799 0.999983 0.666894 Mg\n0.000015 0.399816 0.666893 Mg\n0.399798 0.399815 0.666892 Mg\n0.600185 0.600202 0.666895 Mg\n0.000016 0.600202 0.666894 Mg\n0.199373 0.199638 0.667986 Mg\n0.000265 0.199636 0.667985 Mg\n0.800366 0.800628 0.667987 Mg\n0.000260 0.800627 0.667986 Mg\n0.800366 0.999737 0.667988 Mg\n0.199370 0.999736 0.667987 Mg\n0.266727 0.533451 0.833257 Mg\n0.466551 0.733275 0.833259 Mg\n0.266727 0.733275 0.833259 Mg\n0.666975 0.133268 0.833342 Mg\n0.466292 0.133270 0.833343 Mg\n0.466293 0.333025 0.833342 Mg\n0.866731 0.333024 0.833343 Mg\n0.666975 0.533706 0.833340 Mg\n0.866734 0.533709 0.833342 Mg\n0.266216 0.333303 0.833453 Mg\n0.067084 0.333303 0.833455 Mg\n0.067084 0.733781 0.833455 Mg\n0.666695 0.733779 0.833455 Mg\n0.666697 0.932916 0.833457 Mg\n0.266221 0.932917 0.833456 Mg\n0.666667 0.333334 0.833688 Mg\n0.066650 0.533324 0.833514 Mg\n0.466677 0.533326 0.833511 Mg\n0.466674 0.933349 0.833512 Mg\n0.266477 0.133237 0.834095 Mg\n0.866761 0.133240 0.834097 Mg\n0.866761 0.733521 0.834095 Mg\n0.065374 0.130748 0.837055 Mg\n0.065374 0.934624 0.837056 Mg\n0.869251 0.934623 0.837057 Mg\n0.000001 0.000002 0.000000 Ti\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 1.7848070777448541,
"density_atomic": 0.043938861516838214,
"volume": 3413.834469573526,
"volume_molar": 13.70572780474114,
"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
"formula_anonymous": "AB149",
"energy": -249.39406402,
"energy_per_atom": -1.6626270934666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.39406402,
"band_gap": 0.2243999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.2466555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.475000Z",
"spacegroup": 187
},
{
"id": "mp-1185627",
"created_at": "2022-09-04T14:42:17.336873Z",
"structure_string": "Mg149 Mn1\n1.0\n13.758122 -7.943258 0.000000\n0.000000 15.886518 -0.000000\n0.000000 0.000000 15.621069\nMg Mn\n149 1\ndirect\n0.601964 0.000111 -0.000000 Mg\n0.398147 0.000111 -0.000000 Mg\n0.808258 0.000772 -0.000000 Mg\n0.192514 0.000772 -0.000000 Mg\n0.999229 0.191742 -0.000000 Mg\n0.192514 0.191743 -0.000000 Mg\n0.599853 0.199706 -0.000000 Mg\n0.398933 0.199466 -0.000000 Mg\n0.800534 0.199466 -0.000000 Mg\n0.398147 0.398036 -0.000000 Mg\n0.999889 0.398037 -0.000000 Mg\n0.199163 0.398325 -0.000000 Mg\n0.599853 0.400146 -0.000000 Mg\n0.800294 0.400146 -0.000000 Mg\n0.399999 0.600001 -0.000000 Mg\n0.200002 0.600002 -0.000000 Mg\n0.800534 0.601067 -0.000000 Mg\n0.999889 0.601852 -0.000000 Mg\n0.601964 0.601853 -0.000000 Mg\n0.399999 0.799998 -0.000000 Mg\n0.199163 0.800837 -0.000000 Mg\n0.601675 0.800837 -0.000000 Mg\n0.808258 0.807486 -0.000000 Mg\n0.999229 0.807486 -0.000000 Mg\n0.064024 0.128048 0.157760 Mg\n0.064024 0.935975 0.157760 Mg\n0.871952 0.935976 0.157760 Mg\n0.265833 0.332593 0.165998 Mg\n0.066761 0.332594 0.165998 Mg\n0.667406 0.734167 0.165998 Mg\n0.066761 0.734167 0.165998 Mg\n0.265833 0.933239 0.165998 Mg\n0.667406 0.933240 0.165998 Mg\n0.466684 0.533316 0.166444 Mg\n0.066632 0.533316 0.166444 Mg\n0.466684 0.933368 0.166444 Mg\n0.666667 0.333333 0.166074 Mg\n0.266712 0.533424 0.166232 Mg\n0.466576 0.733288 0.166232 Mg\n0.266712 0.733288 0.166232 Mg\n0.466911 0.133580 0.166527 Mg\n0.666669 0.133580 0.166527 Mg\n0.466911 0.333331 0.166527 Mg\n0.866420 0.333331 0.166527 Mg\n0.866420 0.533089 0.166527 Mg\n0.666669 0.533089 0.166527 Mg\n0.267993 0.133996 0.166145 Mg\n0.866004 0.133996 0.166145 Mg\n0.866004 0.732007 0.166145 Mg\n0.199276 0.199501 0.331722 Mg\n0.000225 0.199501 0.331722 Mg\n0.000225 0.800724 0.331722 Mg\n0.800499 0.800724 0.331722 Mg\n0.199276 0.999775 0.331722 Mg\n0.800499 0.999776 0.331722 Mg\n-0.000000 0.000000 0.332950 Mg\n0.000200 0.399453 0.332743 Mg\n0.399254 0.399453 0.332743 Mg\n0.000200 0.600747 0.332743 Mg\n0.600547 0.600747 0.332743 Mg\n0.600547 0.999800 0.332743 Mg\n0.399254 0.999800 0.332743 Mg\n0.599709 0.199418 0.333055 Mg\n0.599709 0.400291 0.333055 Mg\n0.800582 0.400291 0.333055 Mg\n0.200122 0.400244 0.333333 Mg\n0.599756 0.799878 0.333333 Mg\n0.200122 0.799878 0.333333 Mg\n0.800153 0.199846 0.333276 Mg\n0.399694 0.199846 0.333276 Mg\n0.800153 0.600306 0.333276 Mg\n0.399985 0.600015 0.333001 Mg\n0.200030 0.600015 0.333001 Mg\n0.399985 0.799970 0.333001 Mg\n0.066617 0.133235 0.500000 Mg\n0.266681 0.133341 0.500000 Mg\n0.866659 0.133341 0.500000 Mg\n0.666877 0.133833 0.500000 Mg\n0.466957 0.133834 0.500000 Mg\n0.066309 0.332957 0.500000 Mg\n0.266648 0.332958 0.500000 Mg\n0.466957 0.333122 0.500000 Mg\n0.866166 0.333122 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266359 0.532717 0.500000 Mg\n0.467487 0.532513 0.500000 Mg\n0.065026 0.532513 0.500000 Mg\n0.666877 0.533042 0.500000 Mg\n0.866166 0.533043 0.500000 Mg\n0.467284 0.733641 0.500000 Mg\n0.266359 0.733642 0.500000 Mg\n0.066309 0.733352 0.500000 Mg\n0.667042 0.733352 0.500000 Mg\n0.866659 0.733319 0.500000 Mg\n0.866765 0.933382 0.500000 Mg\n0.066617 0.933383 0.500000 Mg\n0.667042 0.933690 0.500000 Mg\n0.266648 0.933690 0.500000 Mg\n0.467487 0.934974 0.500000 Mg\n0.399985 0.600015 0.667000 Mg\n0.200030 0.600015 0.667000 Mg\n0.399985 0.799970 0.667000 Mg\n0.800153 0.199846 0.666724 Mg\n0.399694 0.199846 0.666724 Mg\n0.800153 0.600306 0.666724 Mg\n0.200122 0.400244 0.666667 Mg\n0.599756 0.799878 0.666667 Mg\n0.200122 0.799878 0.666667 Mg\n0.599709 0.199418 0.666945 Mg\n0.599709 0.400291 0.666945 Mg\n0.800582 0.400291 0.666945 Mg\n0.000200 0.399453 0.667257 Mg\n0.399254 0.399453 0.667257 Mg\n0.000200 0.600747 0.667257 Mg\n0.600547 0.600747 0.667257 Mg\n0.600547 0.999800 0.667257 Mg\n0.399254 0.999800 0.667257 Mg\n-0.000000 0.000000 0.667050 Mg\n0.199276 0.199501 0.668279 Mg\n0.000225 0.199501 0.668279 Mg\n0.000225 0.800724 0.668279 Mg\n0.800499 0.800724 0.668279 Mg\n0.199276 0.999775 0.668279 Mg\n0.800499 0.999776 0.668279 Mg\n0.267993 0.133996 0.833855 Mg\n0.866004 0.133996 0.833855 Mg\n0.866004 0.732007 0.833855 Mg\n0.466911 0.133580 0.833473 Mg\n0.666669 0.133580 0.833473 Mg\n0.466911 0.333331 0.833473 Mg\n0.866420 0.333331 0.833473 Mg\n0.866420 0.533089 0.833473 Mg\n0.666669 0.533089 0.833473 Mg\n0.266712 0.533424 0.833768 Mg\n0.466576 0.733288 0.833768 Mg\n0.266712 0.733288 0.833768 Mg\n0.666667 0.333333 0.833926 Mg\n0.466684 0.533316 0.833556 Mg\n0.066632 0.533316 0.833556 Mg\n0.466684 0.933368 0.833556 Mg\n0.265833 0.332593 0.834002 Mg\n0.066761 0.332594 0.834002 Mg\n0.667406 0.734167 0.834002 Mg\n0.066761 0.734167 0.834002 Mg\n0.265833 0.933239 0.834002 Mg\n0.667406 0.933240 0.834002 Mg\n0.064024 0.128048 0.842241 Mg\n0.064024 0.935975 0.842241 Mg\n0.871952 0.935976 0.842241 Mg\n-0.000000 0.000000 -0.000000 Mn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.7880152800135996,
"density_atomic": 0.043933179306376344,
"volume": 3414.276006613284,
"volume_molar": 13.707500470210592,
"formula_full": "Mg149 Mn1",
"formula_reduced": "Mg149Mn",
"formula_anonymous": "AB149",
"energy": -249.37907755,
"energy_per_atom": -1.6625271836666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.37907755,
"band_gap": 0.1001999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.00052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.694000Z",
"spacegroup": 187
},
{
"id": "mp-1185632",
"created_at": "2022-09-04T14:39:38.047169Z",
"structure_string": "Mg149 Se1\n1.0\n13.778398 -7.954998 0.000000\n-0.000029 15.909947 -0.000000\n0.000000 -0.000000 15.585241\nMg Se\n149 1\ndirect\n0.800609 0.001639 0.000000 Mg\n0.201030 0.001640 -0.000000 Mg\n0.201030 0.199391 -0.000000 Mg\n0.998359 0.199391 0.000000 Mg\n0.800135 0.199864 -0.000000 Mg\n0.399729 0.199865 0.000000 Mg\n0.600289 0.200578 0.000000 Mg\n0.199283 0.398566 0.000000 Mg\n0.799422 0.399712 0.000000 Mg\n0.600290 0.399711 -0.000000 Mg\n0.400339 0.400661 0.000000 Mg\n0.000323 0.400661 0.000000 Mg\n0.599339 0.599661 -0.000000 Mg\n0.000323 0.599662 0.000000 Mg\n0.399709 0.600290 0.000000 Mg\n0.200581 0.600291 -0.000000 Mg\n0.800135 0.600271 -0.000000 Mg\n0.800609 0.798969 -0.000000 Mg\n0.998360 0.798970 0.000000 Mg\n0.399709 0.799419 -0.000000 Mg\n0.199283 0.800718 0.000000 Mg\n0.601434 0.800717 -0.000000 Mg\n0.400339 0.999677 -0.000000 Mg\n0.599339 0.999677 0.000000 Mg\n0.066181 0.332322 0.165961 Mg\n0.266142 0.332323 0.165961 Mg\n0.667677 0.733858 0.165961 Mg\n0.066181 0.733858 0.165961 Mg\n0.667677 0.933819 0.165961 Mg\n0.266143 0.933819 0.165961 Mg\n0.266436 0.532874 0.166109 Mg\n0.266436 0.733563 0.166109 Mg\n0.467126 0.733564 0.166109 Mg\n0.666667 0.333333 0.166129 Mg\n0.666842 0.133434 0.166168 Mg\n0.466593 0.133434 0.166168 Mg\n0.866565 0.333158 0.166168 Mg\n0.466593 0.333159 0.166168 Mg\n0.866566 0.533407 0.166168 Mg\n0.666842 0.533407 0.166168 Mg\n0.466554 0.533446 0.166330 Mg\n0.066892 0.533446 0.166330 Mg\n0.466554 0.933108 0.166330 Mg\n0.066128 0.132256 0.166780 Mg\n0.867744 0.933872 0.166780 Mg\n0.066128 0.933872 0.166780 Mg\n0.266781 0.133391 0.167167 Mg\n0.866609 0.133391 0.167167 Mg\n0.866609 0.733219 0.167167 Mg\n-0.000000 0.000000 0.331610 Mg\n0.199839 0.399680 0.332498 Mg\n0.600320 0.800160 0.332498 Mg\n0.199840 0.800159 0.332498 Mg\n0.399773 0.199887 0.332838 Mg\n0.800114 0.199887 0.332838 Mg\n0.800114 0.600227 0.332838 Mg\n0.600178 0.200357 0.332837 Mg\n0.600178 0.399821 0.332837 Mg\n0.799642 0.399821 0.332837 Mg\n0.200300 0.600149 0.332831 Mg\n0.399850 0.600150 0.332831 Mg\n0.399850 0.799700 0.332831 Mg\n0.399898 0.999892 0.333163 Mg\n0.599993 0.999892 0.333163 Mg\n0.399898 0.400007 0.333163 Mg\n0.000109 0.400008 0.333163 Mg\n0.599993 0.600102 0.333163 Mg\n0.000109 0.600101 0.333163 Mg\n0.199830 0.999899 0.333791 Mg\n0.800069 0.999899 0.333791 Mg\n0.199830 0.199931 0.333791 Mg\n0.000101 0.199931 0.333791 Mg\n0.000101 0.800170 0.333791 Mg\n0.800069 0.800170 0.333791 Mg\n0.066431 0.132862 0.500000 Mg\n0.866634 0.133365 0.500000 Mg\n0.266730 0.133366 0.500000 Mg\n0.666554 0.133173 0.500000 Mg\n0.466619 0.133173 0.500000 Mg\n0.266436 0.333239 0.500000 Mg\n0.066802 0.333239 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866827 0.333446 0.500000 Mg\n0.466619 0.333446 0.500000 Mg\n0.866827 0.533381 0.500000 Mg\n0.666554 0.533381 0.500000 Mg\n0.266524 0.533048 0.500000 Mg\n0.066714 0.533357 0.500000 Mg\n0.466643 0.533357 0.500000 Mg\n0.866634 0.733270 0.500000 Mg\n0.466952 0.733476 0.500000 Mg\n0.266524 0.733476 0.500000 Mg\n0.066802 0.733562 0.500000 Mg\n0.666760 0.733563 0.500000 Mg\n0.466643 0.933286 0.500000 Mg\n0.266436 0.933197 0.500000 Mg\n0.666760 0.933198 0.500000 Mg\n0.066431 0.933569 0.500000 Mg\n0.867138 0.933569 0.500000 Mg\n0.199830 0.999899 0.666208 Mg\n0.800069 0.999899 0.666208 Mg\n0.199830 0.199931 0.666208 Mg\n0.000101 0.199931 0.666208 Mg\n0.000101 0.800170 0.666207 Mg\n0.800069 0.800170 0.666208 Mg\n0.399898 0.999892 0.666836 Mg\n0.599993 0.999892 0.666836 Mg\n0.399898 0.400007 0.666836 Mg\n0.000110 0.400008 0.666836 Mg\n0.599993 0.600102 0.666836 Mg\n0.000110 0.600102 0.666836 Mg\n0.200300 0.600150 0.667168 Mg\n0.399850 0.600151 0.667168 Mg\n0.399850 0.799699 0.667169 Mg\n0.600178 0.200357 0.667163 Mg\n0.600178 0.399821 0.667163 Mg\n0.799643 0.399821 0.667163 Mg\n0.399773 0.199887 0.667162 Mg\n0.800114 0.199887 0.667162 Mg\n0.800114 0.600227 0.667162 Mg\n0.199840 0.399680 0.667502 Mg\n0.600320 0.800159 0.667502 Mg\n0.199839 0.800159 0.667502 Mg\n0.000000 -0.000000 0.668389 Mg\n0.266781 0.133391 0.832833 Mg\n0.866609 0.133391 0.832833 Mg\n0.866609 0.733219 0.832833 Mg\n0.066128 0.132256 0.833220 Mg\n0.867744 0.933872 0.833220 Mg\n0.066128 0.933873 0.833220 Mg\n0.466554 0.533446 0.833669 Mg\n0.066891 0.533446 0.833669 Mg\n0.466554 0.933108 0.833669 Mg\n0.666842 0.133434 0.833832 Mg\n0.466593 0.133434 0.833832 Mg\n0.866566 0.333159 0.833832 Mg\n0.466593 0.333159 0.833832 Mg\n0.866566 0.533408 0.833832 Mg\n0.666841 0.533407 0.833832 Mg\n0.666667 0.333333 0.833872 Mg\n0.266437 0.532874 0.833892 Mg\n0.266436 0.733563 0.833891 Mg\n0.467126 0.733563 0.833891 Mg\n0.066181 0.332322 0.834039 Mg\n0.266142 0.332323 0.834039 Mg\n0.667677 0.733857 0.834039 Mg\n0.066181 0.733858 0.834039 Mg\n0.667677 0.933819 0.834039 Mg\n0.266142 0.933819 0.834039 Mg\n-0.000000 -0.000000 -0.000000 Se\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 1.7985306066199487,
"density_atomic": 0.04390467183177172,
"volume": 3416.4929093366354,
"volume_molar": 13.716400803711425,
"formula_full": "Mg149 Se1",
"formula_reduced": "Mg149Se",
"formula_anonymous": "AB149",
"energy": -246.87569332,
"energy_per_atom": -1.6458379554666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.40369332,
"band_gap": 0.1716000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.801000Z",
"spacegroup": 187
},
{
"id": "mp-1185581",
"created_at": "2022-09-04T14:45:30.332486Z",
"structure_string": "Mg149 Cd1\n1.0\n13.776031 -7.953600 0.000000\n-0.000000 15.907198 0.000000\n0.000000 0.000000 15.591952\nMg Cd\n149 1\ndirect\n0.199451 0.000656 0.000000 Mg\n0.801206 0.000656 0.000000 Mg\n0.199451 0.198794 0.000000 Mg\n0.999344 0.198794 0.000000 Mg\n0.399564 0.199782 0.000000 Mg\n0.800218 0.199782 0.000000 Mg\n0.599931 0.199862 0.000000 Mg\n0.199601 0.399203 0.000000 Mg\n0.399853 0.399921 0.000000 Mg\n0.000068 0.399922 0.000000 Mg\n0.599931 0.400069 0.000000 Mg\n0.800138 0.400069 0.000000 Mg\n0.400046 0.599954 0.000000 Mg\n0.199908 0.599954 0.000000 Mg\n0.000068 0.600146 0.000000 Mg\n0.600079 0.600147 0.000000 Mg\n0.800218 0.600436 0.000000 Mg\n0.400046 0.800092 0.000000 Mg\n0.199601 0.800398 0.000000 Mg\n0.600797 0.800399 0.000000 Mg\n0.999344 0.800548 0.000000 Mg\n0.801206 0.800549 0.000000 Mg\n0.399853 0.999932 0.000000 Mg\n0.600079 0.999932 0.000000 Mg\n0.066393 0.132786 0.166013 Mg\n0.867214 0.933607 0.166013 Mg\n0.066393 0.933607 0.166013 Mg\n0.266370 0.332811 0.166402 Mg\n0.066442 0.332811 0.166402 Mg\n0.066442 0.733630 0.166402 Mg\n0.667189 0.733630 0.166402 Mg\n0.667189 0.933559 0.166402 Mg\n0.266370 0.933559 0.166402 Mg\n0.466821 0.133349 0.166563 Mg\n0.666528 0.133349 0.166563 Mg\n0.466821 0.333472 0.166563 Mg\n0.866651 0.333472 0.166563 Mg\n0.666528 0.533179 0.166563 Mg\n0.866651 0.533179 0.166563 Mg\n0.666666 0.333333 0.166622 Mg\n0.466644 0.533355 0.166599 Mg\n0.066710 0.533356 0.166599 Mg\n0.466644 0.933290 0.166599 Mg\n0.266573 0.533148 0.166659 Mg\n0.266573 0.733426 0.166659 Mg\n0.466852 0.733426 0.166659 Mg\n0.866344 0.133656 0.167163 Mg\n0.267313 0.133656 0.167163 Mg\n0.866344 0.732687 0.167163 Mg\n0.000000 0.000000 0.332916 Mg\n0.199817 0.999963 0.333262 Mg\n0.800147 0.999963 0.333262 Mg\n0.000037 0.199853 0.333262 Mg\n0.199817 0.199853 0.333262 Mg\n0.800147 0.800183 0.333262 Mg\n0.000037 0.800183 0.333262 Mg\n0.399873 0.000033 0.333220 Mg\n0.600161 0.000033 0.333220 Mg\n0.999967 0.399839 0.333220 Mg\n0.399873 0.399840 0.333220 Mg\n0.999967 0.600126 0.333220 Mg\n0.600161 0.600126 0.333220 Mg\n0.199957 0.399914 0.333229 Mg\n0.199957 0.800043 0.333229 Mg\n0.600085 0.800043 0.333229 Mg\n0.600007 0.200015 0.333280 Mg\n0.600007 0.399993 0.333280 Mg\n0.799985 0.399993 0.333280 Mg\n0.799980 0.200020 0.333397 Mg\n0.400039 0.200020 0.333397 Mg\n0.799980 0.599961 0.333397 Mg\n0.400004 0.599996 0.333409 Mg\n0.199993 0.599997 0.333409 Mg\n0.400004 0.800007 0.333409 Mg\n0.066635 0.133269 0.500000 Mg\n0.866692 0.133308 0.500000 Mg\n0.266616 0.133308 0.500000 Mg\n0.466750 0.133325 0.500000 Mg\n0.666576 0.133325 0.500000 Mg\n0.266709 0.333269 0.500000 Mg\n0.066560 0.333269 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866675 0.333424 0.500000 Mg\n0.466750 0.333425 0.500000 Mg\n0.866675 0.533250 0.500000 Mg\n0.666576 0.533251 0.500000 Mg\n0.466718 0.533282 0.500000 Mg\n0.066565 0.533283 0.500000 Mg\n0.266620 0.533241 0.500000 Mg\n0.066560 0.733291 0.500000 Mg\n0.666731 0.733291 0.500000 Mg\n0.266620 0.733379 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.866692 0.733383 0.500000 Mg\n0.866731 0.933365 0.500000 Mg\n0.066635 0.933365 0.500000 Mg\n0.666731 0.933440 0.500000 Mg\n0.266709 0.933440 0.500000 Mg\n0.466718 0.933436 0.500000 Mg\n0.400004 0.599996 0.666591 Mg\n0.199993 0.599997 0.666591 Mg\n0.400004 0.800007 0.666591 Mg\n0.799980 0.200020 0.666603 Mg\n0.400039 0.200020 0.666603 Mg\n0.799980 0.599961 0.666603 Mg\n0.600007 0.200015 0.666720 Mg\n0.600007 0.399993 0.666720 Mg\n0.799985 0.399993 0.666720 Mg\n0.199957 0.399914 0.666770 Mg\n0.199957 0.800043 0.666770 Mg\n0.600085 0.800043 0.666770 Mg\n0.399873 0.000033 0.666780 Mg\n0.600161 0.000033 0.666780 Mg\n0.999967 0.399839 0.666780 Mg\n0.399873 0.399840 0.666780 Mg\n0.999967 0.600126 0.666780 Mg\n0.600161 0.600126 0.666780 Mg\n0.199817 0.999963 0.666738 Mg\n0.800147 0.999963 0.666738 Mg\n0.000037 0.199853 0.666738 Mg\n0.199817 0.199853 0.666738 Mg\n0.800147 0.800183 0.666738 Mg\n0.000037 0.800183 0.666738 Mg\n0.000000 0.000000 0.667084 Mg\n0.866344 0.133656 0.832837 Mg\n0.267313 0.133656 0.832837 Mg\n0.866344 0.732687 0.832837 Mg\n0.266573 0.533148 0.833341 Mg\n0.266573 0.733426 0.833341 Mg\n0.466852 0.733426 0.833341 Mg\n0.466644 0.533355 0.833401 Mg\n0.066710 0.533356 0.833401 Mg\n0.466644 0.933290 0.833401 Mg\n0.666666 0.333333 0.833378 Mg\n0.466821 0.133349 0.833437 Mg\n0.666528 0.133349 0.833437 Mg\n0.466821 0.333472 0.833437 Mg\n0.866651 0.333472 0.833437 Mg\n0.666528 0.533179 0.833437 Mg\n0.866651 0.533179 0.833437 Mg\n0.266370 0.332811 0.833598 Mg\n0.066442 0.332811 0.833598 Mg\n0.066442 0.733630 0.833598 Mg\n0.667189 0.733630 0.833598 Mg\n0.667189 0.933559 0.833598 Mg\n0.266370 0.933559 0.833598 Mg\n0.066393 0.132786 0.833987 Mg\n0.867214 0.933607 0.833987 Mg\n0.066393 0.933607 0.833987 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 1.8146312055263185,
"density_atomic": 0.04390085430829865,
"volume": 3416.7900001810503,
"volume_molar": 13.717593552300475,
"formula_full": "Mg149 Cd1",
"formula_reduced": "Mg149Cd",
"formula_anonymous": "AB149",
"energy": -243.7273635,
"energy_per_atom": -1.6248490899999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -243.7273635,
"band_gap": 0.5811999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.743000Z",
"spacegroup": 187
},
{
"id": "mp-1185578",
"created_at": "2022-09-04T14:41:53.387791Z",
"structure_string": "Mg149 S1\n1.0\n13.774409 -7.952662 -0.000000\n0.000000 15.905325 0.000000\n0.000000 -0.000000 15.595728\nMg S\n149 1\ndirect\n0.802670 0.001898 -0.000000 Mg\n0.199229 0.001898 -0.000000 Mg\n0.199229 0.197330 -0.000000 Mg\n0.998102 0.197331 -0.000000 Mg\n0.800308 0.199692 -0.000000 Mg\n0.399385 0.199692 -0.000000 Mg\n0.600414 0.200827 -0.000000 Mg\n0.199111 0.398223 -0.000000 Mg\n0.600414 0.399586 -0.000000 Mg\n0.799174 0.399586 -0.000000 Mg\n0.000269 0.400244 -0.000000 Mg\n0.399976 0.400244 -0.000000 Mg\n0.599756 0.600024 -0.000000 Mg\n0.000269 0.600024 -0.000000 Mg\n0.399566 0.600435 -0.000000 Mg\n0.200869 0.600435 -0.000000 Mg\n0.800308 0.600615 -0.000000 Mg\n0.399566 0.799131 -0.000000 Mg\n0.601777 0.800889 -0.000000 Mg\n0.199111 0.800889 -0.000000 Mg\n0.998102 0.800771 -0.000000 Mg\n0.802670 0.800771 -0.000000 Mg\n0.599756 0.999731 -0.000000 Mg\n0.399976 0.999731 -0.000000 Mg\n0.065390 0.130779 0.164866 Mg\n0.065390 0.934610 0.164866 Mg\n0.869221 0.934611 0.164866 Mg\n0.265764 0.331962 0.165586 Mg\n0.066198 0.331962 0.165586 Mg\n0.668038 0.734236 0.165586 Mg\n0.066198 0.734236 0.165586 Mg\n0.668038 0.933802 0.165586 Mg\n0.265764 0.933802 0.165586 Mg\n0.266353 0.532705 0.165843 Mg\n0.266353 0.733647 0.165843 Mg\n0.467294 0.733647 0.165843 Mg\n0.666666 0.333333 0.165932 Mg\n0.466607 0.133617 0.166091 Mg\n0.667011 0.133618 0.166091 Mg\n0.866382 0.332988 0.166091 Mg\n0.466607 0.332989 0.166091 Mg\n0.667011 0.533392 0.166091 Mg\n0.866382 0.533392 0.166091 Mg\n0.066898 0.533449 0.166068 Mg\n0.466551 0.533450 0.166068 Mg\n0.466551 0.933102 0.166068 Mg\n0.266925 0.133463 0.167079 Mg\n0.866537 0.133463 0.167079 Mg\n0.866537 0.733074 0.167079 Mg\n0.000000 0.000000 0.331021 Mg\n0.199877 0.399756 0.332183 Mg\n0.199877 0.800123 0.332183 Mg\n0.600245 0.800123 0.332183 Mg\n0.399808 0.600192 0.332567 Mg\n0.200385 0.600192 0.332567 Mg\n0.399808 0.799614 0.332567 Mg\n0.600209 0.200419 0.332670 Mg\n0.799580 0.399791 0.332670 Mg\n0.600209 0.399791 0.332670 Mg\n0.800174 0.199826 0.332687 Mg\n0.399652 0.199826 0.332687 Mg\n0.800174 0.600348 0.332687 Mg\n0.399939 0.999775 0.333114 Mg\n0.599837 0.999776 0.333114 Mg\n0.000224 0.400164 0.333114 Mg\n0.399939 0.400164 0.333114 Mg\n0.000224 0.600061 0.333114 Mg\n0.599837 0.600061 0.333114 Mg\n0.199539 0.999793 0.333567 Mg\n0.800254 0.999793 0.333567 Mg\n0.199539 0.199746 0.333567 Mg\n0.000207 0.199746 0.333567 Mg\n0.800254 0.800461 0.333567 Mg\n0.000207 0.800461 0.333567 Mg\n0.066367 0.132735 0.500000 Mg\n0.266604 0.133302 0.500000 Mg\n0.866698 0.133302 0.500000 Mg\n0.466498 0.133046 0.500000 Mg\n0.666547 0.133046 0.500000 Mg\n0.066895 0.333131 0.500000 Mg\n0.266236 0.333131 0.500000 Mg\n0.466498 0.333452 0.500000 Mg\n0.866954 0.333452 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266329 0.532659 0.500000 Mg\n0.666547 0.533501 0.500000 Mg\n0.866954 0.533501 0.500000 Mg\n0.466643 0.533356 0.500000 Mg\n0.066713 0.533357 0.500000 Mg\n0.467341 0.733671 0.500000 Mg\n0.266329 0.733671 0.500000 Mg\n0.866698 0.733396 0.500000 Mg\n0.066895 0.733764 0.500000 Mg\n0.666869 0.733764 0.500000 Mg\n0.466643 0.933287 0.500000 Mg\n0.666869 0.933105 0.500000 Mg\n0.266236 0.933105 0.500000 Mg\n0.066367 0.933633 0.500000 Mg\n0.867265 0.933633 0.500000 Mg\n0.199539 0.999793 0.666433 Mg\n0.800254 0.999793 0.666433 Mg\n0.199539 0.199746 0.666433 Mg\n0.000207 0.199746 0.666433 Mg\n0.800254 0.800461 0.666433 Mg\n0.000207 0.800461 0.666433 Mg\n0.399939 0.999775 0.666885 Mg\n0.599837 0.999776 0.666885 Mg\n0.000224 0.400164 0.666885 Mg\n0.399939 0.400164 0.666885 Mg\n0.000224 0.600061 0.666885 Mg\n0.599837 0.600061 0.666885 Mg\n0.800174 0.199826 0.667312 Mg\n0.399652 0.199826 0.667312 Mg\n0.800174 0.600348 0.667312 Mg\n0.600209 0.200419 0.667330 Mg\n0.799580 0.399791 0.667330 Mg\n0.600209 0.399791 0.667330 Mg\n0.399808 0.600192 0.667433 Mg\n0.200385 0.600192 0.667433 Mg\n0.399808 0.799614 0.667433 Mg\n0.199877 0.399756 0.667818 Mg\n0.199877 0.800123 0.667818 Mg\n0.600245 0.800123 0.667818 Mg\n0.000000 0.000000 0.668979 Mg\n0.266925 0.133463 0.832921 Mg\n0.866537 0.133463 0.832921 Mg\n0.866537 0.733074 0.832921 Mg\n0.066898 0.533449 0.833932 Mg\n0.466551 0.533450 0.833932 Mg\n0.466551 0.933102 0.833932 Mg\n0.466607 0.133617 0.833909 Mg\n0.667011 0.133618 0.833909 Mg\n0.866382 0.332988 0.833909 Mg\n0.466607 0.332989 0.833909 Mg\n0.667011 0.533392 0.833909 Mg\n0.866382 0.533392 0.833909 Mg\n0.666666 0.333333 0.834067 Mg\n0.266353 0.532705 0.834158 Mg\n0.266353 0.733647 0.834158 Mg\n0.467294 0.733647 0.834158 Mg\n0.265764 0.331962 0.834413 Mg\n0.066198 0.331962 0.834413 Mg\n0.668038 0.734236 0.834413 Mg\n0.066198 0.734236 0.834413 Mg\n0.668038 0.933802 0.834413 Mg\n0.265764 0.933802 0.834413 Mg\n0.065390 0.130779 0.835134 Mg\n0.065390 0.934610 0.835134 Mg\n0.869221 0.934611 0.835134 Mg\n0.000000 0.000000 -0.000000 S\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"S"
],
"chemical_system": "Mg-S",
"density": 1.7755717383452254,
"density_atomic": 0.04390056250628035,
"volume": 3416.812711193421,
"volume_molar": 13.717684731576005,
"formula_full": "Mg149 S1",
"formula_reduced": "Mg149S",
"formula_anonymous": "AB149",
"energy": -247.3030997,
"energy_per_atom": -1.6486873313333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.80009970000003,
"band_gap": 0.1533000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.076000Z",
"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,
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"energy_uncorrected": -251.38707237,
"band_gap": 0.1422000000000003,
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"is_magnetic": true,
"total_magnetization": 0.193772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.441000Z",
"spacegroup": 187
},
{
"id": "mp-1185596",
"created_at": "2022-09-04T14:43:03.408504Z",
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"nsites": 150,
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"elements": [
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],
"chemical_system": "Al-Mg",
"density": 1.7725380318731279,
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"formula_full": "Mg149 Al1",
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"updated_at": "2021-11-28T01:36:16.552000Z",
"spacegroup": 187
},
{
"id": "mp-1087550",
"created_at": "2022-09-04T14:41:01.769203Z",
"structure_string": "Ce12 Se24\n1.0\n11.608282 11.929446 0.000000\n-11.608282 11.929446 0.000000\n0.000000 2.712599 12.340876\nCe Se\n12 24\ndirect\n0.009345 0.785258 0.955949 Ce\n0.785258 0.009345 0.955949 Ce\n0.990655 0.214742 0.044051 Ce\n0.214742 0.990655 0.044051 Ce\n0.878467 0.654491 0.350036 Ce\n0.654491 0.878467 0.350036 Ce\n0.121533 0.345509 0.649964 Ce\n0.345509 0.121533 0.649964 Ce\n0.106691 0.667844 0.587655 Ce\n0.667844 0.106691 0.587655 Ce\n0.893309 0.332156 0.412345 Ce\n0.332156 0.893309 0.412345 Ce\n0.141261 0.858739 0.000000 Se\n0.858739 0.141261 0.000000 Se\n0.900604 0.900604 0.893921 Se\n0.099396 0.099396 0.106079 Se\n0.939388 0.686703 0.136072 Se\n0.686703 0.939388 0.136072 Se\n0.060612 0.313297 0.863928 Se\n0.313297 0.060612 0.863928 Se\n0.055501 0.696209 0.793406 Se\n0.696209 0.055501 0.793406 Se\n0.944499 0.303791 0.206594 Se\n0.303791 0.944499 0.206594 Se\n0.735038 0.735038 0.387345 Se\n0.264962 0.264962 0.612655 Se\n0.854465 0.491973 0.409699 Se\n0.491973 0.854465 0.409699 Se\n0.145535 0.508027 0.590301 Se\n0.508027 0.145535 0.590301 Se\n0.985350 0.705585 0.467361 Se\n0.705585 0.985350 0.467361 Se\n0.014650 0.294415 0.532639 Se\n0.294415 0.014650 0.532639 Se\n0.238689 0.761311 0.500000 Se\n0.761311 0.238689 0.500000 Se\n",
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"elements": [
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"chemical_system": "Ce-Se",
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"updated_at": "2021-11-28T01:35:13.584000Z",
"spacegroup": 12
},
{
"id": "mp-582240",
"created_at": "2022-09-04T14:41:04.582533Z",
"structure_string": "Sm26 Cd116\n1.0\n7.950209 -13.770166 0.000000\n7.950209 13.770166 0.000000\n0.000000 0.000000 15.612045\nSm Cd\n26 116\ndirect\n0.411381 0.205690 0.552544 Sm\n0.871691 0.743381 0.250000 Sm\n0.205690 0.411381 0.052544 Sm\n0.087398 0.543699 0.750000 Sm\n0.794310 0.588619 0.947456 Sm\n0.794310 0.205690 0.552544 Sm\n0.912602 0.456301 0.250000 Sm\n0.794310 0.205690 0.947456 Sm\n0.794310 0.588619 0.552544 Sm\n0.456301 0.912602 0.750000 Sm\n0.128309 0.871691 0.750000 Sm\n0.871691 0.128309 0.250000 Sm\n0.588619 0.794310 0.052544 Sm\n0.588619 0.794310 0.447456 Sm\n0.205690 0.794310 0.447456 Sm\n0.000000 0.000000 0.000000 Sm\n0.456301 0.543699 0.750000 Sm\n0.543699 0.087398 0.250000 Sm\n0.128309 0.256619 0.750000 Sm\n0.743381 0.871691 0.750000 Sm\n0.205690 0.411381 0.447456 Sm\n0.411381 0.205690 0.947456 Sm\n0.000000 0.000000 0.500000 Sm\n0.256619 0.128309 0.250000 Sm\n0.205690 0.794310 0.052544 Sm\n0.543699 0.456301 0.250000 Sm\n0.907612 0.092388 0.655723 Cd\n0.000000 0.198355 0.000000 Cd\n0.635257 0.964024 0.602186 Cd\n0.364743 0.328766 0.397814 Cd\n0.671234 0.635257 0.102186 Cd\n0.600273 0.399727 0.051927 Cd\n0.635257 0.671234 0.897814 Cd\n0.964024 0.635257 0.102186 Cd\n0.200545 0.600273 0.948073 Cd\n0.092388 0.907612 0.344277 Cd\n0.560637 0.121275 0.646204 Cd\n0.815224 0.907612 0.344277 Cd\n0.733011 0.266989 0.750000 Cd\n0.439363 0.878725 0.353796 Cd\n0.328766 0.364743 0.897814 Cd\n0.035976 0.671234 0.897814 Cd\n0.531082 0.765541 0.841532 Cd\n0.801645 0.801645 0.000000 Cd\n0.364743 0.035976 0.397814 Cd\n0.000000 0.198355 0.500000 Cd\n0.918809 0.642793 0.750000 Cd\n0.198355 0.198355 0.500000 Cd\n0.671234 0.035976 0.102186 Cd\n0.600273 0.399727 0.448073 Cd\n0.765541 0.531082 0.341532 Cd\n0.765541 0.531082 0.158468 Cd\n0.964024 0.328766 0.102186 Cd\n0.666667 0.333333 0.595684 Cd\n0.276016 0.918809 0.250000 Cd\n0.468918 0.234459 0.341532 Cd\n0.035976 0.364743 0.602186 Cd\n0.333333 0.666667 0.750000 Cd\n0.723984 0.081191 0.750000 Cd\n0.035976 0.364743 0.897814 Cd\n0.801645 0.000000 0.500000 Cd\n0.600273 0.200545 0.448073 Cd\n0.671234 0.035976 0.397814 Cd\n0.357207 0.081191 0.750000 Cd\n0.918809 0.276016 0.750000 Cd\n0.000000 0.801645 0.000000 Cd\n0.439363 0.560637 0.146204 Cd\n0.121275 0.560637 0.353796 Cd\n0.500000 0.000000 0.500000 Cd\n0.907612 0.815224 0.844277 Cd\n0.092388 0.184776 0.155723 Cd\n0.035976 0.671234 0.602186 Cd\n0.328766 0.364743 0.602186 Cd\n0.560637 0.121275 0.853796 Cd\n0.200545 0.600273 0.551927 Cd\n0.635257 0.671234 0.602186 Cd\n0.439363 0.560637 0.353796 Cd\n0.000000 0.000000 0.250000 Cd\n0.600273 0.200545 0.051927 Cd\n0.799455 0.399727 0.448073 Cd\n0.733011 0.466022 0.750000 Cd\n0.399727 0.799455 0.948073 Cd\n0.666667 0.333333 0.904316 Cd\n0.234459 0.468918 0.841532 Cd\n0.765541 0.234459 0.158468 Cd\n0.276016 0.357207 0.250000 Cd\n0.399727 0.600273 0.551927 Cd\n0.364743 0.035976 0.102186 Cd\n0.765541 0.234459 0.341532 Cd\n0.815224 0.907612 0.155723 Cd\n0.328766 0.964024 0.897814 Cd\n0.878725 0.439363 0.853796 Cd\n0.907612 0.815224 0.655723 Cd\n0.121275 0.560637 0.146204 Cd\n0.964024 0.328766 0.397814 Cd\n0.642793 0.723984 0.250000 Cd\n0.560637 0.439363 0.853796 Cd\n0.468918 0.234459 0.158468 Cd\n0.801645 0.801645 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184776 0.092388 0.655723 Cd\n0.198355 0.198355 0.000000 Cd\n0.198355 0.000000 0.500000 Cd\n0.081191 0.357207 0.250000 Cd\n0.671234 0.635257 0.397814 Cd\n0.531082 0.765541 0.658468 Cd\n0.799455 0.399727 0.051927 Cd\n0.364743 0.328766 0.102186 Cd\n0.234459 0.765541 0.841532 Cd\n0.666667 0.333333 0.250000 Cd\n0.439363 0.878725 0.146204 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234459 0.765541 0.658468 Cd\n0.333333 0.666667 0.404316 Cd\n0.198355 0.000000 0.000000 Cd\n0.081191 0.723984 0.250000 Cd\n0.000000 0.801645 0.500000 Cd\n0.635257 0.964024 0.897814 Cd\n0.500000 0.500000 0.500000 Cd\n0.184776 0.092388 0.844277 Cd\n0.533978 0.266989 0.750000 Cd\n0.092388 0.907612 0.155723 Cd\n0.907612 0.092388 0.844277 Cd\n0.560637 0.439363 0.646204 Cd\n0.357207 0.276016 0.750000 Cd\n0.266989 0.733011 0.250000 Cd\n0.964024 0.635257 0.397814 Cd\n0.333333 0.666667 0.095684 Cd\n0.266989 0.533978 0.250000 Cd\n0.801645 0.000000 0.000000 Cd\n0.642793 0.918809 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.878725 0.439363 0.646204 Cd\n0.328766 0.964024 0.602186 Cd\n0.000000 0.500000 0.000000 Cd\n0.092388 0.184776 0.344277 Cd\n0.399727 0.600273 0.948073 Cd\n0.234459 0.468918 0.658468 Cd\n0.723984 0.642793 0.750000 Cd\n0.399727 0.799455 0.551927 Cd\n0.466022 0.733011 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm",
"density": 8.233539777495766,
"density_atomic": 0.041541371688978944,
"volume": 3418.2790366951954,
"volume_molar": 14.49673064502512,
"formula_full": "Sm26 Cd116",
"formula_reduced": "Sm13Cd58",
"formula_anonymous": "A13B58",
"energy": -262.53992928,
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"updated_at": "2021-11-28T01:35:09.099000Z",
"spacegroup": 194
}
]
}