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{
"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,
"energy_per_atom": -1.6453216704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.79825056,
"band_gap": 0.1735999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.988000Z",
"spacegroup": 187
},
{
"id": "mp-1185534",
"created_at": "2022-09-04T14:46:20.481226Z",
"structure_string": "Ho1 Mg149\n1.0\n13.878054 -8.012663 -0.000007\n-0.000152 16.025064 0.000014\n-0.000000 0.000013 15.656133\nHo Mg\n1 149\ndirect\n0.999992 0.999971 0.000024 Ho\n0.600039 0.200077 0.999999 Mg\n0.799371 0.200631 0.999999 Mg\n0.401261 0.200630 1.000000 Mg\n0.002690 0.204616 0.999999 Mg\n0.201926 0.204611 0.999998 Mg\n0.000157 0.400224 0.999997 Mg\n0.400069 0.400222 0.999999 Mg\n0.600039 0.399958 0.000002 Mg\n0.799925 0.399964 0.000002 Mg\n0.201487 0.402972 0.999999 Mg\n0.799368 0.598735 1.000000 Mg\n0.200460 0.600232 0.000001 Mg\n0.399774 0.600232 0.000001 Mg\n0.599774 0.599931 0.999995 Mg\n0.000159 0.599930 0.999998 Mg\n0.597032 0.798521 0.999999 Mg\n0.201485 0.798518 0.000002 Mg\n0.002681 0.798068 0.999996 Mg\n0.795367 0.798054 0.000000 Mg\n0.399771 0.799545 0.999997 Mg\n0.795368 0.997317 0.999998 Mg\n0.201932 0.997316 0.999999 Mg\n0.400075 0.999846 0.000000 Mg\n0.599774 0.999849 0.000000 Mg\n0.867905 0.132093 0.164746 Mg\n0.264177 0.132088 0.164747 Mg\n0.867914 0.735821 0.164749 Mg\n0.666664 0.333332 0.166068 Mg\n0.667317 0.133021 0.166510 Mg\n0.465708 0.133020 0.166511 Mg\n0.866982 0.332683 0.166506 Mg\n0.465703 0.332686 0.166510 Mg\n0.866979 0.534298 0.166510 Mg\n0.667312 0.534293 0.166508 Mg\n0.466636 0.533362 0.167182 Mg\n0.066727 0.533365 0.167181 Mg\n0.466637 0.933273 0.167179 Mg\n0.267107 0.534218 0.167267 Mg\n0.267109 0.732892 0.167268 Mg\n0.465780 0.732892 0.167264 Mg\n0.067972 0.335433 0.167592 Mg\n0.267463 0.335435 0.167588 Mg\n0.067969 0.732537 0.167589 Mg\n0.664566 0.732539 0.167592 Mg\n0.664569 0.932031 0.167592 Mg\n0.267461 0.932028 0.167590 Mg\n0.067872 0.135752 0.169460 Mg\n0.067881 0.932123 0.169462 Mg\n0.864248 0.932128 0.169461 Mg\n0.399632 0.199818 0.332833 Mg\n0.800185 0.199814 0.332830 Mg\n0.800184 0.600372 0.332834 Mg\n0.599949 0.199892 0.332703 Mg\n0.599946 0.400054 0.332705 Mg\n0.800106 0.400051 0.332705 Mg\n0.200559 0.000028 0.333456 Mg\n0.799471 0.000031 0.333457 Mg\n0.200559 0.200531 0.333458 Mg\n0.999967 0.200525 0.333454 Mg\n0.999970 0.799442 0.333453 Mg\n0.799474 0.799446 0.333456 Mg\n0.599753 0.000159 0.333699 Mg\n0.400404 0.000158 0.333705 Mg\n0.999838 0.400245 0.333701 Mg\n0.400409 0.400246 0.333702 Mg\n0.999843 0.599593 0.333699 Mg\n0.599756 0.599595 0.333701 Mg\n0.400114 0.599884 0.333586 Mg\n0.199766 0.599882 0.333585 Mg\n0.400116 0.800229 0.333585 Mg\n0.200168 0.400336 0.334090 Mg\n0.599672 0.799835 0.334091 Mg\n0.200164 0.799835 0.334092 Mg\n0.000002 -0.000000 0.334762 Mg\n0.267066 0.133532 0.500000 Mg\n0.866468 0.133534 0.499998 Mg\n0.066783 0.133566 0.499998 Mg\n0.667111 0.134072 0.500001 Mg\n0.466959 0.134073 0.500001 Mg\n0.466965 0.332894 0.499999 Mg\n0.865932 0.332892 0.500000 Mg\n0.666669 0.333331 0.500002 Mg\n0.266689 0.333480 0.500002 Mg\n0.066793 0.333484 0.499996 Mg\n0.865930 0.533043 0.499999 Mg\n0.667112 0.533045 0.499999 Mg\n0.467020 0.532980 0.500000 Mg\n0.065964 0.532979 0.500001 Mg\n0.266749 0.533494 0.500000 Mg\n0.866466 0.732935 0.499998 Mg\n0.666518 0.733308 0.500003 Mg\n0.066790 0.733312 0.499997 Mg\n0.266745 0.733253 0.499999 Mg\n0.466508 0.733255 0.499999 Mg\n0.066787 0.933219 0.500000 Mg\n0.866428 0.933214 0.500001 Mg\n0.266688 0.933211 0.500005 Mg\n0.666519 0.933210 0.500000 Mg\n0.467017 0.934034 0.499999 Mg\n0.999999 0.999999 0.665238 Mg\n0.200164 0.400330 0.665910 Mg\n0.599669 0.799838 0.665907 Mg\n0.200167 0.799835 0.665906 Mg\n0.400115 0.599884 0.666413 Mg\n0.199769 0.599885 0.666410 Mg\n0.400120 0.800234 0.666416 Mg\n0.599756 0.000162 0.666300 Mg\n0.400406 0.000161 0.666297 Mg\n0.999840 0.400245 0.666299 Mg\n0.400403 0.400247 0.666296 Mg\n0.999844 0.599592 0.666297 Mg\n0.599749 0.599592 0.666300 Mg\n0.200555 0.000025 0.666545 Mg\n0.799469 0.000030 0.666544 Mg\n0.200557 0.200531 0.666545 Mg\n0.999974 0.200533 0.666543 Mg\n0.999973 0.799441 0.666541 Mg\n0.799468 0.799439 0.666542 Mg\n0.599947 0.199892 0.667295 Mg\n0.599948 0.400055 0.667301 Mg\n0.800110 0.400058 0.667296 Mg\n0.399628 0.199816 0.667169 Mg\n0.800185 0.199813 0.667161 Mg\n0.800187 0.600377 0.667167 Mg\n0.067865 0.135747 0.830539 Mg\n0.067878 0.932118 0.830532 Mg\n0.864255 0.932133 0.830541 Mg\n0.067971 0.335433 0.832408 Mg\n0.267464 0.335435 0.832411 Mg\n0.067973 0.732536 0.832408 Mg\n0.664566 0.732542 0.832412 Mg\n0.664569 0.932030 0.832409 Mg\n0.267464 0.932029 0.832408 Mg\n0.267111 0.534222 0.832736 Mg\n0.267106 0.732888 0.832731 Mg\n0.465780 0.732890 0.832732 Mg\n0.466633 0.533361 0.832819 Mg\n0.066731 0.533361 0.832822 Mg\n0.466638 0.933272 0.832821 Mg\n0.667319 0.133019 0.833490 Mg\n0.465702 0.133017 0.833489 Mg\n0.866981 0.332680 0.833490 Mg\n0.465703 0.332684 0.833490 Mg\n0.866983 0.534296 0.833491 Mg\n0.667317 0.534294 0.833494 Mg\n0.666666 0.333329 0.833943 Mg\n0.867906 0.132088 0.835254 Mg\n0.264185 0.132092 0.835254 Mg\n0.867911 0.735820 0.835254 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ho",
"Mg"
],
"chemical_system": "Ho-Mg",
"density": 1.805769397868543,
"density_atomic": 0.04308050541258614,
"volume": 3481.853301474428,
"volume_molar": 13.978807124766481,
"formula_full": "Ho1 Mg149",
"formula_reduced": "HoMg149",
"formula_anonymous": "AB149",
"energy": -246.879873,
"energy_per_atom": -1.64586582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -246.879873,
"band_gap": 0.2799,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.075000Z",
"spacegroup": 187
},
{
"id": "mp-1225077",
"created_at": "2022-09-04T14:47:06.915217Z",
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"elements": [
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"Ta",
"O"
],
"chemical_system": "K-Li-O-Ta",
"density": 6.466995578255343,
"density_atomic": 0.07504777578526671,
"volume": 1998.7267901075866,
"volume_molar": 8.024409380540574,
"formula_full": "K22 Li8 Ta30 O90",
"formula_reduced": "K11Li4Ta15O45",
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"energy": -1295.70117838,
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"total_magnetization": 5.09e-05,
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"updated_at": "2021-11-28T01:37:56.186000Z",
"spacegroup": 38
},
{
"id": "mp-1185584",
"created_at": "2022-09-04T14:47:18.558068Z",
"structure_string": "Mg149 Cl1\n1.0\n13.781632 -7.956849 0.000000\n0.000000 15.913698 0.000000\n0.000000 0.000000 15.613468\nMg Cl\n149 1\ndirect\n0.202604 0.000880 0.000000 Mg\n0.798276 0.000881 0.000000 Mg\n0.799759 0.200241 0.000000 Mg\n0.400483 0.200241 0.000000 Mg\n0.600412 0.200824 0.000000 Mg\n0.999118 0.201723 -0.000000 Mg\n0.202604 0.201724 0.000000 Mg\n0.199932 0.399865 0.000000 Mg\n0.600412 0.399588 -0.000000 Mg\n0.799176 0.399588 -0.000000 Mg\n0.400802 0.401259 -0.000000 Mg\n0.000457 0.401259 0.000000 Mg\n0.598741 0.599198 -0.000000 Mg\n0.000457 0.599198 0.000000 Mg\n0.799759 0.599518 0.000000 Mg\n0.200962 0.600481 0.000000 Mg\n0.399520 0.600482 0.000000 Mg\n0.999118 0.797395 -0.000000 Mg\n0.798276 0.797395 -0.000000 Mg\n0.399520 0.799038 0.000000 Mg\n0.199932 0.800068 -0.000000 Mg\n0.600135 0.800068 0.000000 Mg\n0.598741 0.999543 -0.000000 Mg\n0.400802 0.999543 -0.000000 Mg\n0.666667 0.333333 0.166043 Mg\n0.667031 0.133351 0.166264 Mg\n0.466320 0.133351 0.166264 Mg\n0.466320 0.332969 0.166264 Mg\n0.866649 0.332969 0.166264 Mg\n0.866649 0.533680 0.166264 Mg\n0.667031 0.533680 0.166264 Mg\n0.266552 0.533103 0.166388 Mg\n0.266552 0.733448 0.166388 Mg\n0.466897 0.733448 0.166388 Mg\n0.066711 0.333149 0.166506 Mg\n0.266439 0.333150 0.166506 Mg\n0.666850 0.733561 0.166506 Mg\n0.066711 0.733561 0.166506 Mg\n0.666850 0.933289 0.166506 Mg\n0.266439 0.933289 0.166506 Mg\n0.265825 0.132912 0.166799 Mg\n0.867088 0.132913 0.166799 Mg\n0.867088 0.734175 0.166799 Mg\n0.466500 0.533500 0.166847 Mg\n0.067001 0.533501 0.166847 Mg\n0.466500 0.932999 0.166847 Mg\n0.066939 0.133878 0.168348 Mg\n0.866122 0.933061 0.168348 Mg\n0.066939 0.933061 0.168348 Mg\n0.000000 0.000000 0.331717 Mg\n0.399818 0.199909 0.332763 Mg\n0.800091 0.199909 0.332763 Mg\n0.800091 0.600182 0.332763 Mg\n0.600129 0.200258 0.332889 Mg\n0.600129 0.399870 0.332889 Mg\n0.799742 0.399871 0.332889 Mg\n0.199973 0.399947 0.332869 Mg\n0.199973 0.800027 0.332869 Mg\n0.600053 0.800027 0.332869 Mg\n0.399914 0.600086 0.333171 Mg\n0.200173 0.600087 0.333171 Mg\n0.399914 0.799828 0.333171 Mg\n0.400250 0.999980 0.333453 Mg\n0.599731 0.999981 0.333453 Mg\n0.000020 0.400269 0.333453 Mg\n0.400250 0.400269 0.333453 Mg\n0.599731 0.599750 0.333453 Mg\n0.000020 0.599751 0.333453 Mg\n0.200362 0.999971 0.334119 Mg\n0.799610 0.999971 0.334119 Mg\n0.000029 0.200390 0.334119 Mg\n0.200362 0.200390 0.334119 Mg\n0.799610 0.799638 0.334119 Mg\n0.000029 0.799639 0.334119 Mg\n0.066513 0.133025 0.500000 Mg\n0.866491 0.133509 0.500000 Mg\n0.267017 0.133509 0.500000 Mg\n0.666758 0.133464 0.500000 Mg\n0.466706 0.133464 0.500000 Mg\n0.866536 0.333242 0.500000 Mg\n0.466706 0.333242 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067079 0.333593 0.500000 Mg\n0.266514 0.333593 0.500000 Mg\n0.866536 0.533294 0.500000 Mg\n0.666758 0.533294 0.500000 Mg\n0.466676 0.533324 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266616 0.533231 0.500000 Mg\n0.866491 0.732982 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466768 0.733384 0.500000 Mg\n0.666407 0.733485 0.500000 Mg\n0.067079 0.733486 0.500000 Mg\n0.266514 0.932921 0.500000 Mg\n0.666407 0.932921 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.066513 0.933487 0.500000 Mg\n0.866975 0.933488 0.500000 Mg\n0.200362 0.999971 0.665881 Mg\n0.799610 0.999971 0.665881 Mg\n0.000029 0.200390 0.665881 Mg\n0.200362 0.200390 0.665881 Mg\n0.799610 0.799638 0.665881 Mg\n0.000029 0.799639 0.665881 Mg\n0.400250 0.999980 0.666547 Mg\n0.599731 0.999981 0.666547 Mg\n0.000020 0.400269 0.666547 Mg\n0.400250 0.400269 0.666547 Mg\n0.599731 0.599750 0.666547 Mg\n0.000020 0.599751 0.666547 Mg\n0.399914 0.600086 0.666829 Mg\n0.200173 0.600087 0.666829 Mg\n0.399914 0.799828 0.666829 Mg\n0.199973 0.399947 0.667130 Mg\n0.199973 0.800027 0.667130 Mg\n0.600053 0.800027 0.667130 Mg\n0.600129 0.200258 0.667112 Mg\n0.600129 0.399870 0.667112 Mg\n0.799742 0.399871 0.667112 Mg\n0.399818 0.199909 0.667237 Mg\n0.800091 0.199909 0.667237 Mg\n0.800091 0.600182 0.667237 Mg\n0.000000 0.000000 0.668283 Mg\n0.066939 0.133878 0.831652 Mg\n0.866122 0.933061 0.831652 Mg\n0.066939 0.933061 0.831652 Mg\n0.466500 0.533500 0.833153 Mg\n0.067001 0.533501 0.833153 Mg\n0.466500 0.932999 0.833153 Mg\n0.265825 0.132912 0.833200 Mg\n0.867088 0.132913 0.833200 Mg\n0.867088 0.734175 0.833200 Mg\n0.066711 0.333149 0.833494 Mg\n0.266439 0.333150 0.833494 Mg\n0.666850 0.733561 0.833494 Mg\n0.066711 0.733561 0.833494 Mg\n0.666850 0.933289 0.833494 Mg\n0.266439 0.933289 0.833494 Mg\n0.266552 0.533103 0.833612 Mg\n0.266552 0.733448 0.833612 Mg\n0.466897 0.733448 0.833612 Mg\n0.667031 0.133351 0.833736 Mg\n0.466320 0.133351 0.833736 Mg\n0.466320 0.332969 0.833736 Mg\n0.866649 0.332969 0.833736 Mg\n0.866649 0.533680 0.833736 Mg\n0.667031 0.533680 0.833736 Mg\n0.666667 0.333333 0.833957 Mg\n-0.000001 -0.000000 0.000000 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Mg",
"density": 1.7733350817337665,
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"volume": 3424.2947393983086,
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"formula_full": "Mg149 Cl1",
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{
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"created_at": "2022-09-04T14:46:18.304868Z",
"structure_string": "Mg149 V1\n1.0\n13.779286 -7.955544 0.000000\n0.000000 15.911088 0.000000\n0.000000 0.000000 15.591568\nMg V\n149 1\ndirect\n0.601596 0.000181 -0.000000 Mg\n0.398582 0.000181 -0.000000 Mg\n0.804653 0.000306 0.000000 Mg\n0.195653 0.000305 0.000000 Mg\n0.195653 0.195348 -0.000000 Mg\n0.999695 0.195350 0.000000 Mg\n0.599862 0.199726 -0.000000 Mg\n0.800250 0.199750 -0.000000 Mg\n0.399502 0.199750 0.000000 Mg\n0.398582 0.398402 0.000000 Mg\n0.999819 0.398401 0.000000 Mg\n0.199515 0.399031 -0.000000 Mg\n0.599862 0.400135 0.000000 Mg\n0.800274 0.400137 -0.000000 Mg\n0.400034 0.599966 0.000000 Mg\n0.199930 0.599964 -0.000000 Mg\n0.800250 0.600500 0.000000 Mg\n0.601596 0.601414 0.000000 Mg\n0.999819 0.601419 0.000000 Mg\n0.400034 0.800069 -0.000000 Mg\n0.600966 0.800484 0.000000 Mg\n0.199515 0.800484 0.000000 Mg\n0.804653 0.804346 -0.000000 Mg\n0.999695 0.804344 -0.000000 Mg\n0.065208 0.130417 0.162351 Mg\n0.065208 0.934791 0.162351 Mg\n0.869581 0.934790 0.162350 Mg\n0.266005 0.332691 0.166286 Mg\n0.066687 0.332691 0.166286 Mg\n0.667308 0.733996 0.166286 Mg\n0.066687 0.733997 0.166286 Mg\n0.266005 0.933313 0.166286 Mg\n0.667308 0.933312 0.166286 Mg\n0.066593 0.533296 0.166399 Mg\n0.466705 0.533297 0.166399 Mg\n0.466705 0.933408 0.166399 Mg\n0.267343 0.133671 0.166398 Mg\n0.866329 0.133672 0.166402 Mg\n0.866329 0.732657 0.166402 Mg\n0.266630 0.533261 0.166539 Mg\n0.466739 0.733369 0.166539 Mg\n0.266630 0.733370 0.166539 Mg\n0.666669 0.333334 0.166500 Mg\n0.466712 0.133452 0.166699 Mg\n0.666741 0.133453 0.166701 Mg\n0.466712 0.333260 0.166699 Mg\n0.866548 0.333260 0.166700 Mg\n0.866548 0.533289 0.166700 Mg\n0.666741 0.533288 0.166701 Mg\n0.199353 0.199570 0.332038 Mg\n0.000219 0.199569 0.332039 Mg\n0.000219 0.800650 0.332039 Mg\n0.800432 0.800650 0.332041 Mg\n0.800432 0.999782 0.332041 Mg\n0.199353 0.999783 0.332038 Mg\n0.999999 1.000000 0.333100 Mg\n0.600233 0.999891 0.333048 Mg\n0.399661 0.999891 0.333049 Mg\n0.000109 0.399766 0.333046 Mg\n0.399661 0.399768 0.333049 Mg\n0.000109 0.600343 0.333046 Mg\n0.600233 0.600342 0.333048 Mg\n0.200033 0.400066 0.333355 Mg\n0.599932 0.799967 0.333356 Mg\n0.200033 0.799967 0.333355 Mg\n0.599872 0.199746 0.333297 Mg\n0.800257 0.400128 0.333297 Mg\n0.599872 0.400126 0.333297 Mg\n0.199959 0.599979 0.333326 Mg\n0.400024 0.599981 0.333327 Mg\n0.400024 0.800043 0.333327 Mg\n0.800104 0.199893 0.333455 Mg\n0.399789 0.199895 0.333456 Mg\n0.800104 0.600211 0.333455 Mg\n0.266357 0.133178 0.500000 Mg\n0.866820 0.133179 0.500000 Mg\n0.066591 0.133185 0.500000 Mg\n0.466748 0.133568 0.500000 Mg\n0.666821 0.133567 0.500000 Mg\n0.066433 0.332901 0.500000 Mg\n0.266473 0.332903 0.500000 Mg\n0.466748 0.333179 0.500000 Mg\n0.866433 0.333180 0.500000 Mg\n0.666669 0.333334 0.500000 Mg\n0.266526 0.533056 0.500000 Mg\n0.466953 0.533048 0.500000 Mg\n0.066095 0.533047 0.500000 Mg\n0.666821 0.533254 0.500000 Mg\n0.866433 0.533253 0.500000 Mg\n0.466945 0.733472 0.500000 Mg\n0.266526 0.733469 0.500000 Mg\n0.667096 0.733526 0.500000 Mg\n0.066433 0.733530 0.500000 Mg\n0.866820 0.733642 0.500000 Mg\n0.066591 0.933406 0.500000 Mg\n0.866812 0.933406 0.500000 Mg\n0.266473 0.933570 0.500000 Mg\n0.667096 0.933569 0.500000 Mg\n0.466953 0.933905 0.500000 Mg\n0.800104 0.199893 0.666545 Mg\n0.399789 0.199895 0.666544 Mg\n0.800104 0.600211 0.666545 Mg\n0.199959 0.599979 0.666674 Mg\n0.400024 0.599981 0.666673 Mg\n0.400024 0.800043 0.666673 Mg\n0.599872 0.199746 0.666703 Mg\n0.800257 0.400128 0.666703 Mg\n0.599872 0.400126 0.666703 Mg\n0.200033 0.400066 0.666645 Mg\n0.599932 0.799967 0.666644 Mg\n0.200033 0.799967 0.666645 Mg\n0.600233 0.999891 0.666952 Mg\n0.399661 0.999891 0.666951 Mg\n0.000109 0.399766 0.666954 Mg\n0.399661 0.399768 0.666951 Mg\n0.000109 0.600343 0.666954 Mg\n0.600233 0.600342 0.666952 Mg\n0.999999 1.000000 0.666900 Mg\n0.199353 0.199570 0.667962 Mg\n0.000219 0.199569 0.667961 Mg\n0.000219 0.800650 0.667961 Mg\n0.800432 0.800650 0.667959 Mg\n0.800432 0.999782 0.667959 Mg\n0.199353 0.999783 0.667962 Mg\n0.466712 0.133452 0.833301 Mg\n0.666741 0.133453 0.833299 Mg\n0.466712 0.333260 0.833301 Mg\n0.866548 0.333260 0.833300 Mg\n0.866548 0.533289 0.833300 Mg\n0.666741 0.533288 0.833299 Mg\n0.666669 0.333334 0.833500 Mg\n0.266630 0.533261 0.833461 Mg\n0.466739 0.733369 0.833461 Mg\n0.266630 0.733370 0.833461 Mg\n0.267343 0.133671 0.833602 Mg\n0.866329 0.133672 0.833598 Mg\n0.866329 0.732657 0.833598 Mg\n0.066593 0.533296 0.833601 Mg\n0.466705 0.533297 0.833601 Mg\n0.466705 0.933408 0.833601 Mg\n0.266005 0.332691 0.833714 Mg\n0.066687 0.332691 0.833714 Mg\n0.667308 0.733996 0.833714 Mg\n0.066687 0.733997 0.833714 Mg\n0.266005 0.933313 0.833714 Mg\n0.667308 0.933312 0.833714 Mg\n0.065208 0.130417 0.837649 Mg\n0.065208 0.934791 0.837649 Mg\n0.869581 0.934790 0.837650 Mg\n0.999995 0.999998 0.000000 V\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"V"
],
"chemical_system": "Mg-V",
"density": 1.7839434955537168,
"density_atomic": 0.04388083406453891,
"volume": 3418.3488805017582,
"volume_molar": 13.723852083446673,
"formula_full": "Mg149 V1",
"formula_reduced": "Mg149V",
"formula_anonymous": "AB149",
"energy": -250.29732654,
"energy_per_atom": -1.6686488436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.29732654,
"band_gap": 0.0794999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.5404552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.240000Z",
"spacegroup": 187
},
{
"id": "mp-1185299",
"created_at": "2022-09-04T14:46:12.747250Z",
"structure_string": "Eu1 Mg149\n1.0\n13.849849 -7.996218 -0.000000\n0.000000 15.992434 0.000000\n0.000000 0.000000 15.667741\nEu Mg\n1 149\ndirect\n0.000000 0.000000 -0.000000 Eu\n0.600174 0.200350 -0.000000 Mg\n0.401406 0.200703 -0.000000 Mg\n0.799297 0.200703 -0.000000 Mg\n0.204922 0.208205 -0.000000 Mg\n0.003283 0.208206 -0.000000 Mg\n0.600174 0.399825 -0.000000 Mg\n0.799650 0.399825 -0.000000 Mg\n0.000305 0.401403 -0.000000 Mg\n0.401098 0.401403 -0.000000 Mg\n0.201920 0.403840 -0.000000 Mg\n0.799297 0.598594 -0.000000 Mg\n0.000305 0.598903 -0.000000 Mg\n0.598598 0.598903 -0.000000 Mg\n0.200799 0.600400 -0.000000 Mg\n0.399600 0.600400 -0.000000 Mg\n0.791795 0.795078 -0.000000 Mg\n0.003283 0.795078 -0.000000 Mg\n0.201920 0.798080 -0.000000 Mg\n0.596160 0.798080 -0.000000 Mg\n0.399600 0.799200 -0.000000 Mg\n0.204922 0.996716 -0.000000 Mg\n0.791795 0.996717 -0.000000 Mg\n0.598598 0.999695 -0.000000 Mg\n0.401098 0.999695 -0.000000 Mg\n0.868545 0.131455 0.164524 Mg\n0.262909 0.131455 0.164524 Mg\n0.868545 0.737091 0.164524 Mg\n0.666666 0.333333 0.166207 Mg\n0.465511 0.132900 0.166558 Mg\n0.667389 0.132901 0.166558 Mg\n0.465511 0.332611 0.166558 Mg\n0.867100 0.332611 0.166558 Mg\n0.667389 0.534489 0.166558 Mg\n0.867100 0.534489 0.166558 Mg\n0.267151 0.534302 0.167360 Mg\n0.267151 0.732848 0.167360 Mg\n0.465697 0.732848 0.167360 Mg\n0.466645 0.533355 0.167448 Mg\n0.066711 0.533355 0.167448 Mg\n0.466645 0.933288 0.167448 Mg\n0.268176 0.336138 0.167975 Mg\n0.067962 0.336138 0.167975 Mg\n0.067962 0.731824 0.167975 Mg\n0.663862 0.731824 0.167975 Mg\n0.268176 0.932038 0.167975 Mg\n0.663862 0.932038 0.167975 Mg\n0.068994 0.137990 0.172148 Mg\n0.862009 0.931005 0.172148 Mg\n0.068994 0.931005 0.172148 Mg\n0.800103 0.199896 0.332744 Mg\n0.399792 0.199897 0.332744 Mg\n0.800103 0.600208 0.332744 Mg\n0.600061 0.200122 0.332950 Mg\n0.600061 0.399938 0.332950 Mg\n0.799878 0.399939 0.332950 Mg\n0.199953 0.599976 0.333746 Mg\n0.400024 0.599976 0.333746 Mg\n0.400024 0.800048 0.333746 Mg\n0.400607 0.000188 0.333863 Mg\n0.599581 0.000189 0.333863 Mg\n0.400607 0.400419 0.333863 Mg\n0.999812 0.400419 0.333863 Mg\n0.599581 0.599393 0.333863 Mg\n0.999812 0.599393 0.333863 Mg\n0.200222 0.400444 0.334091 Mg\n0.200222 0.799777 0.334091 Mg\n0.599555 0.799778 0.334091 Mg\n0.000000 0.000000 0.334276 Mg\n0.201143 0.000247 0.334373 Mg\n0.799104 0.000248 0.334373 Mg\n0.201143 0.200896 0.334373 Mg\n0.999753 0.200896 0.334373 Mg\n0.999753 0.798856 0.334373 Mg\n0.799104 0.798857 0.334373 Mg\n0.866388 0.133612 0.500000 Mg\n0.267224 0.133612 0.500000 Mg\n0.066788 0.133577 0.500000 Mg\n0.667043 0.134067 0.500000 Mg\n0.467024 0.134067 0.500000 Mg\n0.865933 0.332957 0.500000 Mg\n0.467024 0.332957 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066965 0.333856 0.500000 Mg\n0.266891 0.333856 0.500000 Mg\n0.667043 0.532976 0.500000 Mg\n0.865933 0.532976 0.500000 Mg\n0.466742 0.533257 0.500000 Mg\n0.066516 0.533258 0.500000 Mg\n0.266846 0.533692 0.500000 Mg\n0.866388 0.732776 0.500000 Mg\n0.066965 0.733109 0.500000 Mg\n0.666144 0.733109 0.500000 Mg\n0.466308 0.733155 0.500000 Mg\n0.266846 0.733155 0.500000 Mg\n0.266891 0.933035 0.500000 Mg\n0.666144 0.933035 0.500000 Mg\n0.066788 0.933211 0.500000 Mg\n0.866423 0.933212 0.500000 Mg\n0.466742 0.933484 0.500000 Mg\n0.201143 0.000247 0.665627 Mg\n0.799104 0.000248 0.665627 Mg\n0.201143 0.200896 0.665627 Mg\n0.999753 0.200896 0.665627 Mg\n0.999753 0.798856 0.665627 Mg\n0.799104 0.798857 0.665627 Mg\n0.000000 0.000000 0.665724 Mg\n0.200222 0.400444 0.665910 Mg\n0.200222 0.799777 0.665910 Mg\n0.599555 0.799778 0.665910 Mg\n0.400607 0.000188 0.666138 Mg\n0.599581 0.000189 0.666138 Mg\n0.400607 0.400419 0.666138 Mg\n0.999812 0.400419 0.666138 Mg\n0.599581 0.599393 0.666138 Mg\n0.999812 0.599393 0.666138 Mg\n0.199953 0.599976 0.666254 Mg\n0.400024 0.599976 0.666254 Mg\n0.400024 0.800048 0.666254 Mg\n0.600061 0.200122 0.667050 Mg\n0.600061 0.399938 0.667050 Mg\n0.799878 0.399939 0.667050 Mg\n0.800103 0.199896 0.667256 Mg\n0.399792 0.199897 0.667256 Mg\n0.800103 0.600208 0.667256 Mg\n0.068994 0.137990 0.827852 Mg\n0.862009 0.931005 0.827852 Mg\n0.068994 0.931005 0.827852 Mg\n0.268176 0.336138 0.832025 Mg\n0.067962 0.336138 0.832025 Mg\n0.067962 0.731824 0.832025 Mg\n0.663862 0.731824 0.832025 Mg\n0.268176 0.932038 0.832025 Mg\n0.663862 0.932038 0.832025 Mg\n0.466645 0.533355 0.832553 Mg\n0.066711 0.533355 0.832553 Mg\n0.466645 0.933288 0.832553 Mg\n0.267151 0.534302 0.832640 Mg\n0.267151 0.732848 0.832640 Mg\n0.465697 0.732848 0.832640 Mg\n0.465511 0.132900 0.833442 Mg\n0.667389 0.132901 0.833442 Mg\n0.465511 0.332611 0.833442 Mg\n0.867100 0.332611 0.833442 Mg\n0.667389 0.534489 0.833442 Mg\n0.867100 0.534489 0.833442 Mg\n0.666666 0.333333 0.833793 Mg\n0.868545 0.131455 0.835476 Mg\n0.262909 0.131455 0.835476 Mg\n0.868545 0.737091 0.835476 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Eu",
"Mg"
],
"chemical_system": "Eu-Mg",
"density": 1.8055810545404094,
"density_atomic": 0.04322403137768481,
"volume": 3470.2917617591825,
"volume_molar": 13.932390311721456,
"formula_full": "Eu1 Mg149",
"formula_reduced": "EuMg149",
"formula_anonymous": "AB149",
"energy": -252.39397747,
"energy_per_atom": -1.6826265164666667,
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"band_gap": 0.0184999999999999,
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"total_magnetization": 7.3128777,
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"updated_at": "2021-11-28T01:37:26.185000Z",
"spacegroup": 187
},
{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.95800676095651,
"density_atomic": 0.08305815478749576,
"volume": 1805.9635490792555,
"volume_molar": 7.250511133322963,
"formula_full": "Ca32 Mn28 Al4 O86",
"formula_reduced": "Ca16Mn14Al2O43",
"formula_anonymous": "A2B14C16D43",
"energy": -1152.50699527,
"energy_per_atom": -7.683379968466667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1046.72099527,
"band_gap": 0.0876999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.829000Z",
"spacegroup": 1
},
{
"id": "mp-866755",
"created_at": "2022-09-04T14:39:31.379402Z",
"structure_string": "Li1 Mg149\n1.0\n13.822148 -7.972367 0.000001\n0.007659 15.958001 0.000000\n0.000001 0.000000 15.657749\nLi Mg\n1 149\ndirect\n0.999996 0.000005 0.999997 Li\n0.198310 0.198317 0.999999 Mg\n0.999988 0.198303 0.000000 Mg\n0.800181 0.199821 0.999998 Mg\n0.399629 0.199818 0.999999 Mg\n0.599972 0.199953 0.999999 Mg\n0.399590 0.399677 0.999998 Mg\n0.000071 0.399676 0.999998 Mg\n0.199849 0.399710 0.999998 Mg\n0.800049 0.400030 0.999999 Mg\n0.599970 0.400031 0.999998 Mg\n0.200046 0.600029 0.999998 Mg\n0.399970 0.600032 0.999997 Mg\n0.800183 0.600373 0.999998 Mg\n0.600326 0.600413 0.999998 Mg\n0.000074 0.600411 0.999999 Mg\n0.399971 0.799956 0.999998 Mg\n0.600293 0.800153 0.999999 Mg\n0.199849 0.800152 0.999999 Mg\n0.801687 0.801693 0.999999 Mg\n0.999996 0.801704 0.000000 Mg\n0.600325 0.999930 0.999998 Mg\n0.399593 0.999929 0.999999 Mg\n0.801699 0.000012 0.999999 Mg\n0.198297 0.000005 0.999998 Mg\n0.066199 0.132378 0.165134 Mg\n0.867621 0.933799 0.165133 Mg\n0.066195 0.933803 0.165130 Mg\n0.666670 0.333326 0.166503 Mg\n0.466605 0.133364 0.166626 Mg\n0.666775 0.133365 0.166624 Mg\n0.466602 0.333226 0.166628 Mg\n0.866634 0.333224 0.166623 Mg\n0.666773 0.533395 0.166628 Mg\n0.866634 0.533395 0.166626 Mg\n0.866727 0.133269 0.166590 Mg\n0.266550 0.133273 0.166596 Mg\n0.866724 0.733448 0.166597 Mg\n0.266342 0.333034 0.166629 Mg\n0.066706 0.333037 0.166627 Mg\n0.066709 0.733654 0.166626 Mg\n0.666964 0.733656 0.166629 Mg\n0.666962 0.933293 0.166627 Mg\n0.266345 0.933291 0.166626 Mg\n0.066694 0.533343 0.166682 Mg\n0.466659 0.533341 0.166685 Mg\n0.466657 0.933305 0.166681 Mg\n0.266606 0.533197 0.166718 Mg\n0.266607 0.733392 0.166716 Mg\n0.466801 0.733392 0.166718 Mg\n0.999996 0.000006 0.332630 Mg\n0.800053 0.999902 0.332893 Mg\n0.199838 0.999904 0.332894 Mg\n0.199838 0.199948 0.332889 Mg\n0.000098 0.199948 0.332892 Mg\n0.800054 0.800164 0.332888 Mg\n0.000096 0.800165 0.332892 Mg\n0.400005 0.000052 0.333308 Mg\n0.600034 0.000049 0.333308 Mg\n0.400001 0.399967 0.333302 Mg\n0.999953 0.399967 0.333307 Mg\n0.999949 0.599997 0.333307 Mg\n0.600035 0.600002 0.333301 Mg\n0.599970 0.199958 0.333371 Mg\n0.599974 0.400028 0.333367 Mg\n0.800043 0.400031 0.333370 Mg\n0.399952 0.199981 0.333347 Mg\n0.800018 0.199984 0.333347 Mg\n0.800021 0.600049 0.333347 Mg\n0.200052 0.400120 0.333448 Mg\n0.200052 0.799949 0.333450 Mg\n0.599882 0.799950 0.333447 Mg\n0.199942 0.599975 0.333568 Mg\n0.400022 0.599979 0.333568 Mg\n0.400024 0.800059 0.333569 Mg\n0.066679 0.133339 0.500002 Mg\n0.266699 0.133343 0.500001 Mg\n0.866652 0.133345 0.500002 Mg\n0.666780 0.133560 0.500001 Mg\n0.466796 0.133559 0.500002 Mg\n0.066634 0.333213 0.500002 Mg\n0.266590 0.333210 0.500001 Mg\n0.866438 0.333217 0.500003 Mg\n0.466795 0.333221 0.500001 Mg\n0.666671 0.333327 0.500002 Mg\n0.866439 0.533202 0.500002 Mg\n0.666777 0.533202 0.500001 Mg\n0.066608 0.533298 0.500001 Mg\n0.466702 0.533298 0.500001 Mg\n0.266676 0.533336 0.500002 Mg\n0.266675 0.733324 0.500001 Mg\n0.466662 0.733323 0.500001 Mg\n0.866655 0.733300 0.500001 Mg\n0.666787 0.733408 0.500001 Mg\n0.066636 0.733407 0.500001 Mg\n0.866660 0.933321 0.500001 Mg\n0.066677 0.933321 0.500003 Mg\n0.666786 0.933366 0.500002 Mg\n0.266592 0.933364 0.500001 Mg\n0.466701 0.933390 0.500001 Mg\n0.199942 0.599976 0.666432 Mg\n0.400023 0.599978 0.666435 Mg\n0.400024 0.800059 0.666433 Mg\n0.200053 0.400121 0.666554 Mg\n0.200052 0.799947 0.666552 Mg\n0.599882 0.799950 0.666554 Mg\n0.399953 0.199981 0.666656 Mg\n0.800019 0.199985 0.666653 Mg\n0.800021 0.600050 0.666655 Mg\n0.599971 0.199959 0.666632 Mg\n0.599974 0.400029 0.666636 Mg\n0.800043 0.400031 0.666634 Mg\n0.400004 0.000052 0.666695 Mg\n0.600035 0.000048 0.666694 Mg\n0.400001 0.399966 0.666701 Mg\n0.999953 0.399967 0.666695 Mg\n0.999951 0.599997 0.666695 Mg\n0.600034 0.600001 0.666700 Mg\n0.800052 0.999902 0.667107 Mg\n0.199838 0.999904 0.667108 Mg\n0.199837 0.199948 0.667113 Mg\n0.000098 0.199947 0.667108 Mg\n0.800054 0.800164 0.667113 Mg\n0.000096 0.800165 0.667110 Mg\n0.999995 0.000005 0.667372 Mg\n0.266607 0.533198 0.833280 Mg\n0.266606 0.733391 0.833283 Mg\n0.466800 0.733391 0.833281 Mg\n0.066694 0.533343 0.833317 Mg\n0.466659 0.533340 0.833314 Mg\n0.466657 0.933304 0.833317 Mg\n0.266342 0.333034 0.833370 Mg\n0.066706 0.333038 0.833371 Mg\n0.066707 0.733653 0.833372 Mg\n0.666963 0.733654 0.833370 Mg\n0.666962 0.933294 0.833371 Mg\n0.266345 0.933292 0.833373 Mg\n0.866727 0.133269 0.833407 Mg\n0.266550 0.133274 0.833403 Mg\n0.866724 0.733449 0.833402 Mg\n0.466605 0.133364 0.833372 Mg\n0.666775 0.133366 0.833375 Mg\n0.466603 0.333226 0.833371 Mg\n0.866634 0.333223 0.833374 Mg\n0.666773 0.533395 0.833371 Mg\n0.866633 0.533394 0.833372 Mg\n0.666670 0.333327 0.833496 Mg\n0.066200 0.132378 0.834865 Mg\n0.867621 0.933800 0.834865 Mg\n0.066195 0.933804 0.834868 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.7440503530058116,
"density_atomic": 0.04341978797993766,
"volume": 3454.6460721850667,
"volume_molar": 13.86957661511973,
"formula_full": "Li1 Mg149",
"formula_reduced": "LiMg149",
"formula_anonymous": "AB149",
"energy": -244.45511481,
"energy_per_atom": -1.6297007654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.45511481,
"band_gap": 0.5707,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.129000Z",
"spacegroup": 187
},
{
"id": "mp-1185585",
"created_at": "2022-09-04T14:40:29.087999Z",
"structure_string": "Mg149 Cr1\n1.0\n13.796230 -7.965261 0.000000\n-0.000000 15.930521 -0.000000\n0.000000 -0.000000 15.621059\nMg Cr\n149 1\ndirect\n0.398883 0.000042 -0.000000 Mg\n0.601159 0.000042 -0.000000 Mg\n0.804325 0.000401 -0.000000 Mg\n0.196076 0.000401 -0.000000 Mg\n0.196076 0.195675 -0.000000 Mg\n0.999599 0.195676 -0.000000 Mg\n0.399197 0.199598 -0.000000 Mg\n0.800402 0.199599 -0.000000 Mg\n0.599814 0.199628 -0.000000 Mg\n0.999958 0.398841 -0.000000 Mg\n0.398883 0.398841 -0.000000 Mg\n0.199583 0.399166 -0.000000 Mg\n0.800372 0.400186 -0.000000 Mg\n0.599814 0.400186 0.000000 Mg\n0.199893 0.599946 -0.000000 Mg\n0.400054 0.599947 -0.000000 Mg\n0.800402 0.600802 -0.000000 Mg\n0.999958 0.601117 0.000000 Mg\n0.601159 0.601117 -0.000000 Mg\n0.400054 0.800106 -0.000000 Mg\n0.199583 0.800417 -0.000000 Mg\n0.600834 0.800417 -0.000000 Mg\n0.999599 0.803924 -0.000000 Mg\n0.804325 0.803925 -0.000000 Mg\n0.065416 0.130833 0.162881 Mg\n0.065416 0.934583 0.162881 Mg\n0.869167 0.934584 0.162881 Mg\n0.265937 0.332623 0.166327 Mg\n0.066686 0.332624 0.166327 Mg\n0.066686 0.734063 0.166327 Mg\n0.667377 0.734063 0.166327 Mg\n0.667377 0.933314 0.166327 Mg\n0.265937 0.933314 0.166327 Mg\n0.466696 0.533303 0.166529 Mg\n0.066606 0.533303 0.166529 Mg\n0.466696 0.933394 0.166529 Mg\n0.666666 0.333333 0.166458 Mg\n0.666664 0.133426 0.166603 Mg\n0.466762 0.133426 0.166603 Mg\n0.866574 0.333336 0.166603 Mg\n0.466762 0.333336 0.166603 Mg\n0.866574 0.533238 0.166603 Mg\n0.666664 0.533239 0.166603 Mg\n0.266600 0.533201 0.166651 Mg\n0.266600 0.733399 0.166651 Mg\n0.466799 0.733400 0.166651 Mg\n0.866388 0.133612 0.166708 Mg\n0.267224 0.133612 0.166708 Mg\n0.866388 0.732776 0.166708 Mg\n0.000204 0.199645 0.332338 Mg\n0.199441 0.199645 0.332338 Mg\n0.000204 0.800559 0.332338 Mg\n0.800355 0.800560 0.332338 Mg\n0.800355 0.999796 0.332338 Mg\n0.199441 0.999796 0.332338 Mg\n0.000000 -0.000000 0.332927 Mg\n0.600192 0.000013 0.333154 Mg\n0.399821 0.000013 0.333154 Mg\n0.399821 0.399807 0.333154 Mg\n0.999987 0.399808 0.333154 Mg\n0.999987 0.600178 0.333154 Mg\n0.600192 0.600178 0.333154 Mg\n0.599855 0.199710 0.333236 Mg\n0.599855 0.400145 0.333236 Mg\n0.800290 0.400145 0.333236 Mg\n0.399867 0.199934 0.333360 Mg\n0.800066 0.199934 0.333360 Mg\n0.800066 0.600133 0.333360 Mg\n0.200055 0.400109 0.333394 Mg\n0.599891 0.799945 0.333394 Mg\n0.200055 0.799945 0.333394 Mg\n0.400075 0.599924 0.333435 Mg\n0.199848 0.599924 0.333435 Mg\n0.400075 0.800152 0.333435 Mg\n0.866740 0.133260 0.500000 Mg\n0.266519 0.133260 0.500000 Mg\n0.066742 0.133486 0.500000 Mg\n0.466888 0.133577 0.500000 Mg\n0.666688 0.133577 0.500000 Mg\n0.266531 0.333070 0.500000 Mg\n0.066539 0.333071 0.500000 Mg\n0.466888 0.333311 0.500000 Mg\n0.866423 0.333312 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.666688 0.533111 0.500000 Mg\n0.866423 0.533111 0.500000 Mg\n0.466828 0.533172 0.500000 Mg\n0.066345 0.533173 0.500000 Mg\n0.266597 0.533195 0.500000 Mg\n0.266597 0.733403 0.500000 Mg\n0.466805 0.733403 0.500000 Mg\n0.066539 0.733468 0.500000 Mg\n0.666930 0.733469 0.500000 Mg\n0.866740 0.733481 0.500000 Mg\n0.066742 0.933258 0.500000 Mg\n0.866514 0.933258 0.500000 Mg\n0.666930 0.933461 0.500000 Mg\n0.266531 0.933461 0.500000 Mg\n0.466828 0.933655 0.500000 Mg\n0.400075 0.599924 0.666565 Mg\n0.199848 0.599924 0.666565 Mg\n0.400075 0.800152 0.666565 Mg\n0.200055 0.400109 0.666606 Mg\n0.599891 0.799945 0.666606 Mg\n0.200055 0.799945 0.666606 Mg\n0.399867 0.199934 0.666640 Mg\n0.800066 0.199934 0.666640 Mg\n0.800066 0.600133 0.666640 Mg\n0.599855 0.199710 0.666764 Mg\n0.599855 0.400145 0.666764 Mg\n0.800290 0.400145 0.666764 Mg\n0.600192 0.000013 0.666846 Mg\n0.399821 0.000013 0.666846 Mg\n0.399821 0.399807 0.666846 Mg\n0.999987 0.399808 0.666846 Mg\n0.999987 0.600178 0.666846 Mg\n0.600192 0.600178 0.666846 Mg\n0.000000 -0.000000 0.667073 Mg\n0.000204 0.199645 0.667662 Mg\n0.199441 0.199645 0.667662 Mg\n0.000204 0.800559 0.667662 Mg\n0.800355 0.800560 0.667662 Mg\n0.800355 0.999796 0.667662 Mg\n0.199441 0.999796 0.667662 Mg\n0.866388 0.133612 0.833292 Mg\n0.267224 0.133612 0.833292 Mg\n0.866388 0.732776 0.833292 Mg\n0.266600 0.533201 0.833349 Mg\n0.266600 0.733399 0.833349 Mg\n0.466799 0.733400 0.833349 Mg\n0.666664 0.133426 0.833397 Mg\n0.466762 0.133426 0.833397 Mg\n0.866574 0.333336 0.833397 Mg\n0.466762 0.333336 0.833397 Mg\n0.866574 0.533238 0.833397 Mg\n0.666664 0.533239 0.833397 Mg\n0.666666 0.333333 0.833543 Mg\n0.466696 0.533303 0.833471 Mg\n0.066606 0.533303 0.833471 Mg\n0.466696 0.933394 0.833471 Mg\n0.265937 0.332623 0.833672 Mg\n0.066686 0.332624 0.833672 Mg\n0.066686 0.734063 0.833672 Mg\n0.667377 0.734063 0.833672 Mg\n0.667377 0.933314 0.833672 Mg\n0.265937 0.933314 0.833672 Mg\n0.065416 0.130833 0.837119 Mg\n0.065416 0.934583 0.837119 Mg\n0.869167 0.934584 0.837119 Mg\n0.000000 -0.000000 -0.000000 Cr\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg",
"density": 1.7767294463233638,
"density_atomic": 0.043690838633129656,
"volume": 3433.214025932173,
"volume_molar": 13.783532082246557,
"formula_full": "Mg149 Cr1",
"formula_reduced": "Mg149Cr",
"formula_anonymous": "AB149",
"energy": -250.9947782,
"energy_per_atom": -1.6732985213333333,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.9947782,
"band_gap": 0.0297999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9022152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 187
},
{
"id": "mp-1185586",
"created_at": "2022-09-04T14:41:11.923449Z",
"structure_string": "Mg149 Be1\n1.0\n13.760530 -7.944650 0.000000\n-0.000000 15.889298 -0.000000\n0.000000 0.000000 15.571817\nMg Be\n149 1\ndirect\n0.194796 0.001186 -0.000000 Mg\n0.806390 0.001186 -0.000000 Mg\n0.998813 0.193610 -0.000000 Mg\n0.194796 0.193610 -0.000000 Mg\n0.800771 0.199229 -0.000000 Mg\n0.398457 0.199229 -0.000000 Mg\n0.599829 0.199658 -0.000000 Mg\n0.198881 0.397762 -0.000000 Mg\n0.398945 0.398973 -0.000000 Mg\n0.000028 0.398973 -0.000000 Mg\n0.800341 0.400171 -0.000000 Mg\n0.599829 0.400171 -0.000000 Mg\n0.400141 0.599859 -0.000000 Mg\n0.199719 0.599859 -0.000000 Mg\n0.000028 0.601055 -0.000000 Mg\n0.601027 0.601055 -0.000000 Mg\n0.800771 0.601544 -0.000000 Mg\n0.400141 0.800281 -0.000000 Mg\n0.198881 0.801120 -0.000000 Mg\n0.602238 0.801120 -0.000000 Mg\n0.998813 0.805203 -0.000000 Mg\n0.806390 0.805203 -0.000000 Mg\n0.601027 0.999972 -0.000000 Mg\n0.398945 0.999972 -0.000000 Mg\n0.064713 0.129424 0.161685 Mg\n0.064713 0.935287 0.161685 Mg\n0.870575 0.935287 0.161685 Mg\n0.265556 0.331634 0.165818 Mg\n0.066078 0.331634 0.165818 Mg\n0.066078 0.734444 0.165818 Mg\n0.668366 0.734444 0.165818 Mg\n0.265556 0.933922 0.165818 Mg\n0.668366 0.933922 0.165818 Mg\n0.266356 0.532712 0.166296 Mg\n0.266356 0.733644 0.166296 Mg\n0.467287 0.733644 0.166296 Mg\n0.466710 0.533290 0.166249 Mg\n0.066580 0.533291 0.166249 Mg\n0.466710 0.933420 0.166249 Mg\n0.466788 0.133370 0.166498 Mg\n0.666581 0.133370 0.166498 Mg\n0.466788 0.333419 0.166498 Mg\n0.866630 0.333419 0.166498 Mg\n0.666581 0.533211 0.166498 Mg\n0.866630 0.533212 0.166498 Mg\n0.666667 0.333333 0.166570 Mg\n0.267470 0.133734 0.167113 Mg\n0.866265 0.133735 0.167113 Mg\n0.866265 0.732530 0.167113 Mg\n0.000000 0.000000 0.331797 Mg\n0.199098 0.999718 0.332545 Mg\n0.800621 0.999719 0.332545 Mg\n0.000281 0.199379 0.332545 Mg\n0.199098 0.199379 0.332545 Mg\n0.800621 0.800902 0.332545 Mg\n0.000281 0.800902 0.332545 Mg\n0.600324 0.999902 0.332955 Mg\n0.399578 0.999902 0.332955 Mg\n0.399578 0.399676 0.332955 Mg\n0.000098 0.399677 0.332955 Mg\n0.600324 0.600421 0.332955 Mg\n0.000098 0.600422 0.332955 Mg\n0.199868 0.399735 0.332957 Mg\n0.199868 0.800133 0.332957 Mg\n0.600265 0.800133 0.332957 Mg\n0.400007 0.599993 0.333101 Mg\n0.199986 0.599993 0.333101 Mg\n0.400007 0.800015 0.333101 Mg\n0.599955 0.199911 0.333147 Mg\n0.800089 0.400045 0.333147 Mg\n0.599955 0.400045 0.333147 Mg\n0.800130 0.199870 0.333381 Mg\n0.399741 0.199870 0.333381 Mg\n0.800130 0.600259 0.333381 Mg\n0.066472 0.132944 0.500000 Mg\n0.866837 0.133162 0.500000 Mg\n0.266325 0.133163 0.500000 Mg\n0.466612 0.133215 0.500000 Mg\n0.666604 0.133216 0.500000 Mg\n0.266491 0.332858 0.500000 Mg\n0.066367 0.332858 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866784 0.333396 0.500000 Mg\n0.466612 0.333397 0.500000 Mg\n0.266518 0.533036 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.066445 0.533223 0.500000 Mg\n0.866784 0.533388 0.500000 Mg\n0.666604 0.533388 0.500000 Mg\n0.266518 0.733482 0.500000 Mg\n0.466964 0.733483 0.500000 Mg\n0.066367 0.733508 0.500000 Mg\n0.667141 0.733508 0.500000 Mg\n0.866837 0.733675 0.500000 Mg\n0.066472 0.933528 0.500000 Mg\n0.867056 0.933529 0.500000 Mg\n0.466778 0.933555 0.500000 Mg\n0.667141 0.933633 0.500000 Mg\n0.266491 0.933633 0.500000 Mg\n0.800130 0.199870 0.666619 Mg\n0.399741 0.199870 0.666619 Mg\n0.800130 0.600259 0.666619 Mg\n0.599955 0.199911 0.666853 Mg\n0.800089 0.400045 0.666853 Mg\n0.599955 0.400045 0.666853 Mg\n0.400007 0.599993 0.666900 Mg\n0.199986 0.599993 0.666900 Mg\n0.400007 0.800015 0.666900 Mg\n0.199868 0.399735 0.667043 Mg\n0.199868 0.800133 0.667043 Mg\n0.600265 0.800133 0.667043 Mg\n0.600324 0.999902 0.667044 Mg\n0.399578 0.999902 0.667044 Mg\n0.399578 0.399676 0.667044 Mg\n0.000098 0.399677 0.667044 Mg\n0.600324 0.600421 0.667044 Mg\n0.000098 0.600422 0.667044 Mg\n0.199098 0.999718 0.667455 Mg\n0.800621 0.999719 0.667455 Mg\n0.000281 0.199379 0.667455 Mg\n0.199098 0.199379 0.667455 Mg\n0.800621 0.800902 0.667455 Mg\n0.000281 0.800902 0.667455 Mg\n0.000000 0.000000 0.668203 Mg\n0.267470 0.133734 0.832887 Mg\n0.866265 0.133735 0.832887 Mg\n0.866265 0.732530 0.832887 Mg\n0.666667 0.333333 0.833430 Mg\n0.466788 0.133370 0.833502 Mg\n0.666581 0.133370 0.833502 Mg\n0.466788 0.333419 0.833502 Mg\n0.866630 0.333419 0.833502 Mg\n0.666581 0.533211 0.833502 Mg\n0.866630 0.533212 0.833502 Mg\n0.466710 0.533290 0.833750 Mg\n0.066580 0.533291 0.833750 Mg\n0.466710 0.933420 0.833750 Mg\n0.266356 0.532712 0.833704 Mg\n0.266356 0.733644 0.833704 Mg\n0.467287 0.733644 0.833704 Mg\n0.265556 0.331634 0.834183 Mg\n0.066078 0.331634 0.834183 Mg\n0.066078 0.734444 0.834183 Mg\n0.668366 0.734444 0.834183 Mg\n0.265556 0.933922 0.834183 Mg\n0.668366 0.933922 0.834183 Mg\n0.064713 0.129424 0.838315 Mg\n0.064713 0.935287 0.838315 Mg\n0.870575 0.935287 0.838315 Mg\n0.000000 0.000000 -0.000000 Be\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Be"
],
"chemical_system": "Be-Mg",
"density": 1.7706440057820059,
"density_atomic": 0.04405671341569243,
"volume": 3404.7024476086303,
"volume_molar": 13.669064923610465,
"formula_full": "Mg149 Be1",
"formula_reduced": "Mg149Be",
"formula_anonymous": "AB149",
"energy": -244.94264935,
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"band_gap": 0.5244,
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"updated_at": "2021-11-28T01:35:22.952000Z",
"spacegroup": 187
},
{
"id": "mp-1185590",
"created_at": "2022-09-04T14:42:24.609372Z",
"structure_string": "Mg149 I1\n1.0\n13.786166 -7.959450 0.000000\n0.000000 15.918902 0.000000\n-0.000000 -0.000000 15.601034\nMg I\n149 1\ndirect\n0.207051 0.001150 0.000000 Mg\n0.794100 0.001151 0.000000 Mg\n0.799297 0.200703 0.000000 Mg\n0.401406 0.200703 0.000000 Mg\n0.600501 0.201002 0.000000 Mg\n0.998850 0.205900 0.000000 Mg\n0.207051 0.205900 0.000000 Mg\n0.600501 0.399498 0.000000 Mg\n0.798998 0.399498 0.000000 Mg\n0.200160 0.400320 0.000000 Mg\n0.000484 0.402261 0.000000 Mg\n0.401777 0.402261 0.000000 Mg\n0.597738 0.598223 0.000000 Mg\n0.000484 0.598223 0.000000 Mg\n0.799297 0.598595 0.000000 Mg\n0.399487 0.600513 0.000000 Mg\n0.201026 0.600513 0.000000 Mg\n0.794100 0.792949 0.000000 Mg\n0.998850 0.792949 0.000000 Mg\n0.399487 0.798974 0.000000 Mg\n0.200160 0.799840 0.000000 Mg\n0.599680 0.799840 0.000000 Mg\n0.401777 0.999516 0.000000 Mg\n0.597738 0.999516 0.000000 Mg\n0.666667 0.333333 0.166108 Mg\n0.666850 0.133330 0.166232 Mg\n0.466481 0.133331 0.166232 Mg\n0.866670 0.333150 0.166232 Mg\n0.466481 0.333150 0.166232 Mg\n0.666850 0.533520 0.166232 Mg\n0.866670 0.533520 0.166232 Mg\n0.266691 0.533380 0.166473 Mg\n0.466619 0.733309 0.166473 Mg\n0.266691 0.733309 0.166473 Mg\n0.267135 0.333746 0.166766 Mg\n0.066610 0.333746 0.166766 Mg\n0.666254 0.732865 0.166766 Mg\n0.066610 0.732865 0.166766 Mg\n0.267135 0.933390 0.166766 Mg\n0.666254 0.933390 0.166766 Mg\n0.266006 0.133003 0.167043 Mg\n0.866998 0.133003 0.167043 Mg\n0.866998 0.733994 0.167043 Mg\n0.067059 0.533529 0.166953 Mg\n0.466471 0.533529 0.166953 Mg\n0.466471 0.932941 0.166953 Mg\n0.068315 0.136630 0.172442 Mg\n0.068315 0.931685 0.172442 Mg\n0.863369 0.931685 0.172442 Mg\n0.799961 0.200039 0.332773 Mg\n0.400079 0.200039 0.332773 Mg\n0.799961 0.599922 0.332773 Mg\n0.000000 0.000000 0.332897 Mg\n0.199845 0.399690 0.332841 Mg\n0.199845 0.800154 0.332841 Mg\n0.600309 0.800155 0.332841 Mg\n0.600201 0.200403 0.332898 Mg\n0.600201 0.399798 0.332898 Mg\n0.799597 0.399798 0.332898 Mg\n0.399876 0.600124 0.333127 Mg\n0.200249 0.600124 0.333127 Mg\n0.399876 0.799751 0.333127 Mg\n0.400324 0.000041 0.333571 Mg\n0.599718 0.000041 0.333571 Mg\n0.400324 0.400282 0.333571 Mg\n0.999959 0.400282 0.333571 Mg\n0.599718 0.599676 0.333571 Mg\n0.999959 0.599676 0.333571 Mg\n0.799327 0.000290 0.335050 Mg\n0.200962 0.000290 0.335050 Mg\n0.999710 0.200672 0.335050 Mg\n0.200962 0.200673 0.335050 Mg\n0.999710 0.799038 0.335050 Mg\n0.799327 0.799038 0.335050 Mg\n0.066564 0.133128 0.500000 Mg\n0.466636 0.133348 0.500000 Mg\n0.666712 0.133348 0.500000 Mg\n0.866347 0.133653 0.500000 Mg\n0.267304 0.133653 0.500000 Mg\n0.866652 0.333289 0.500000 Mg\n0.466636 0.333289 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266700 0.333906 0.500000 Mg\n0.067206 0.333906 0.500000 Mg\n0.866652 0.533364 0.500000 Mg\n0.666712 0.533364 0.500000 Mg\n0.066758 0.533379 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.266746 0.533493 0.500000 Mg\n0.866347 0.732695 0.500000 Mg\n0.666094 0.733300 0.500000 Mg\n0.067206 0.733300 0.500000 Mg\n0.466507 0.733254 0.500000 Mg\n0.266746 0.733254 0.500000 Mg\n0.666094 0.932794 0.500000 Mg\n0.266700 0.932794 0.500000 Mg\n0.466621 0.933242 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.799327 0.000290 0.664950 Mg\n0.200962 0.000290 0.664950 Mg\n0.999710 0.200672 0.664950 Mg\n0.200962 0.200673 0.664950 Mg\n0.999710 0.799038 0.664950 Mg\n0.799327 0.799038 0.664950 Mg\n0.400324 0.000041 0.666429 Mg\n0.599718 0.000041 0.666429 Mg\n0.400324 0.400282 0.666429 Mg\n0.999959 0.400282 0.666429 Mg\n0.599718 0.599676 0.666429 Mg\n0.999959 0.599676 0.666429 Mg\n0.399876 0.600124 0.666872 Mg\n0.200249 0.600124 0.666872 Mg\n0.399876 0.799751 0.666872 Mg\n0.600201 0.200403 0.667102 Mg\n0.600201 0.399798 0.667102 Mg\n0.799597 0.399798 0.667102 Mg\n0.199845 0.399690 0.667159 Mg\n0.199845 0.800154 0.667159 Mg\n0.600309 0.800155 0.667159 Mg\n0.000000 0.000000 0.667103 Mg\n0.799961 0.200039 0.667226 Mg\n0.400079 0.200039 0.667226 Mg\n0.799961 0.599922 0.667226 Mg\n0.068315 0.136630 0.827558 Mg\n0.068315 0.931685 0.827558 Mg\n0.863369 0.931685 0.827558 Mg\n0.067059 0.533529 0.833046 Mg\n0.466471 0.533529 0.833046 Mg\n0.466471 0.932941 0.833046 Mg\n0.266006 0.133003 0.832957 Mg\n0.866998 0.133003 0.832957 Mg\n0.866998 0.733994 0.832957 Mg\n0.267135 0.333746 0.833234 Mg\n0.066610 0.333746 0.833234 Mg\n0.666254 0.732865 0.833234 Mg\n0.066610 0.732865 0.833234 Mg\n0.267135 0.933390 0.833234 Mg\n0.666254 0.933390 0.833234 Mg\n0.266691 0.533380 0.833527 Mg\n0.466619 0.733309 0.833527 Mg\n0.266691 0.733309 0.833527 Mg\n0.666850 0.133330 0.833768 Mg\n0.466481 0.133331 0.833768 Mg\n0.866670 0.333150 0.833768 Mg\n0.466481 0.333150 0.833768 Mg\n0.666850 0.533520 0.833768 Mg\n0.866670 0.533520 0.833768 Mg\n0.666667 0.333333 0.833892 Mg\n0.000000 0.000000 0.000000 I\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"I"
],
"chemical_system": "I-Mg",
"density": 1.8179384538556742,
"density_atomic": 0.043810808011128376,
"volume": 3423.812680238596,
"volume_molar": 13.745787930846465,
"formula_full": "Mg149 I1",
"formula_reduced": "Mg149I",
"formula_anonymous": "AB149",
"energy": -243.58182932,
"energy_per_atom": -1.6238788621333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.20282932,
"band_gap": 0.0012999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.572000Z",
"spacegroup": 187
},
{
"id": "mp-1185557",
"created_at": "2022-09-04T14:42:54.248581Z",
"structure_string": "Mg149 Bi1\n1.0\n13.857159 -8.000439 0.000000\n-0.000000 16.000879 -0.000000\n0.000000 0.000000 15.621934\nMg Bi\n149 1\ndirect\n0.796495 0.001011 -0.000000 Mg\n0.204515 0.001011 -0.000000 Mg\n0.799707 0.200292 -0.000000 Mg\n0.400585 0.200292 -0.000000 Mg\n0.600201 0.200402 -0.000000 Mg\n0.204515 0.203505 -0.000000 Mg\n0.998989 0.203505 -0.000000 Mg\n0.199845 0.399690 -0.000000 Mg\n0.799598 0.399800 -0.000000 Mg\n0.600201 0.399800 -0.000000 Mg\n0.000170 0.401199 -0.000000 Mg\n0.401030 0.401199 -0.000000 Mg\n0.000170 0.598970 -0.000000 Mg\n0.598801 0.598970 -0.000000 Mg\n0.799707 0.599415 -0.000000 Mg\n0.399880 0.600120 -0.000000 Mg\n0.200242 0.600121 -0.000000 Mg\n0.796495 0.795485 -0.000000 Mg\n0.998989 0.795485 -0.000000 Mg\n0.399880 0.799758 -0.000000 Mg\n0.199845 0.800155 -0.000000 Mg\n0.600310 0.800156 -0.000000 Mg\n0.598801 0.999830 -0.000000 Mg\n0.401030 0.999830 -0.000000 Mg\n0.466818 0.133377 0.166336 Mg\n0.666559 0.133377 0.166336 Mg\n0.466818 0.333441 0.166336 Mg\n0.866623 0.333441 0.166336 Mg\n0.666559 0.533182 0.166336 Mg\n0.866623 0.533182 0.166336 Mg\n0.666667 0.333333 0.166540 Mg\n0.266682 0.533364 0.166545 Mg\n0.266682 0.733318 0.166545 Mg\n0.466636 0.733318 0.166545 Mg\n0.066397 0.333413 0.166446 Mg\n0.267018 0.333413 0.166446 Mg\n0.666586 0.732982 0.166446 Mg\n0.066397 0.732983 0.166446 Mg\n0.666586 0.933603 0.166446 Mg\n0.267018 0.933603 0.166446 Mg\n0.466557 0.533443 0.166508 Mg\n0.066886 0.533443 0.166508 Mg\n0.466557 0.933114 0.166508 Mg\n0.267302 0.133651 0.167210 Mg\n0.866349 0.133651 0.167210 Mg\n0.866349 0.732698 0.167210 Mg\n0.067582 0.135164 0.170198 Mg\n0.864836 0.932418 0.170198 Mg\n0.067582 0.932418 0.170198 Mg\n0.199910 0.399820 0.332905 Mg\n0.199910 0.800090 0.332905 Mg\n0.600180 0.800090 0.332905 Mg\n0.799886 0.200114 0.333092 Mg\n0.400227 0.200114 0.333092 Mg\n0.799886 0.599772 0.333092 Mg\n0.600168 0.200335 0.333054 Mg\n0.799665 0.399832 0.333054 Mg\n0.600168 0.399832 0.333054 Mg\n0.399989 0.000029 0.333264 Mg\n0.600039 0.000029 0.333264 Mg\n0.999971 0.399961 0.333264 Mg\n0.399989 0.399961 0.333264 Mg\n0.999971 0.600011 0.333264 Mg\n0.600039 0.600011 0.333264 Mg\n0.399867 0.600132 0.333102 Mg\n0.200265 0.600133 0.333102 Mg\n0.399867 0.799735 0.333102 Mg\n-0.000000 0.000000 0.333757 Mg\n0.799965 0.000251 0.334357 Mg\n0.200287 0.000251 0.334357 Mg\n0.999749 0.200035 0.334357 Mg\n0.200287 0.200035 0.334357 Mg\n0.799965 0.799714 0.334357 Mg\n0.999749 0.799714 0.334357 Mg\n0.466662 0.133155 0.500000 Mg\n0.666493 0.133155 0.500000 Mg\n0.066564 0.133128 0.500000 Mg\n0.266786 0.133394 0.500000 Mg\n0.866607 0.133394 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066744 0.333443 0.500000 Mg\n0.266700 0.333443 0.500000 Mg\n0.866845 0.333507 0.500000 Mg\n0.466662 0.333507 0.500000 Mg\n0.866845 0.533338 0.500000 Mg\n0.666493 0.533338 0.500000 Mg\n0.466625 0.533375 0.500000 Mg\n0.066750 0.533375 0.500000 Mg\n0.266620 0.533240 0.500000 Mg\n0.866607 0.733214 0.500000 Mg\n0.266620 0.733380 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.066744 0.733300 0.500000 Mg\n0.666557 0.733300 0.500000 Mg\n0.466625 0.933250 0.500000 Mg\n0.266700 0.933256 0.500000 Mg\n0.666557 0.933256 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.799965 0.000251 0.665643 Mg\n0.200287 0.000251 0.665643 Mg\n0.999749 0.200035 0.665643 Mg\n0.200287 0.200035 0.665643 Mg\n0.799965 0.799714 0.665643 Mg\n0.999749 0.799714 0.665643 Mg\n0.000000 0.000000 0.666243 Mg\n0.399867 0.600132 0.666898 Mg\n0.200265 0.600133 0.666898 Mg\n0.399867 0.799735 0.666898 Mg\n0.399989 0.000029 0.666736 Mg\n0.600039 0.000029 0.666736 Mg\n0.999971 0.399961 0.666736 Mg\n0.399989 0.399961 0.666736 Mg\n0.999971 0.600011 0.666736 Mg\n0.600039 0.600011 0.666736 Mg\n0.600168 0.200335 0.666946 Mg\n0.799665 0.399832 0.666946 Mg\n0.600168 0.399832 0.666946 Mg\n0.799886 0.200114 0.666908 Mg\n0.400227 0.200114 0.666908 Mg\n0.799886 0.599772 0.666908 Mg\n0.199910 0.399820 0.667095 Mg\n0.199910 0.800090 0.667095 Mg\n0.600180 0.800090 0.667095 Mg\n0.067582 0.135164 0.829802 Mg\n0.864836 0.932418 0.829802 Mg\n0.067582 0.932418 0.829802 Mg\n0.267302 0.133651 0.832790 Mg\n0.866349 0.133651 0.832790 Mg\n0.866349 0.732698 0.832790 Mg\n0.466557 0.533443 0.833492 Mg\n0.066886 0.533443 0.833492 Mg\n0.466557 0.933114 0.833492 Mg\n0.066397 0.333413 0.833554 Mg\n0.267018 0.333413 0.833554 Mg\n0.666586 0.732982 0.833554 Mg\n0.066397 0.732983 0.833554 Mg\n0.666586 0.933603 0.833554 Mg\n0.267018 0.933603 0.833554 Mg\n0.266682 0.533364 0.833455 Mg\n0.266682 0.733318 0.833455 Mg\n0.466636 0.733318 0.833455 Mg\n0.666667 0.333333 0.833460 Mg\n0.466818 0.133377 0.833664 Mg\n0.666559 0.133377 0.833664 Mg\n0.466818 0.333441 0.833664 Mg\n0.866623 0.333441 0.833664 Mg\n0.666559 0.533182 0.833664 Mg\n0.866623 0.533182 0.833664 Mg\n0.000000 0.000000 -0.000000 Bi\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 1.8362984437972254,
"density_atomic": 0.043305037515170265,
"volume": 3463.800255280999,
"volume_molar": 13.906328467884073,
"formula_full": "Mg149 Bi1",
"formula_reduced": "Mg149Bi",
"formula_anonymous": "AB149",
"energy": -246.4498248,
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"band_gap": 0.2863000000000002,
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"updated_at": "2021-11-28T01:36:00.734000Z",
"spacegroup": 187
}
]
}