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{
"id": "mp-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
"energy_per_atom": -1.6257329740666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.85994611000004,
"band_gap": 0.5787,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.255000Z",
"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,
"formation_energy_per_atom": null,
"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-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-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.081102568521628,
"density_atomic": 0.08201795388730035,
"volume": 1828.8678623477094,
"volume_molar": 7.342466465665473,
"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
"formula_anonymous": "A2B2C14D14E43",
"energy": -1150.34790483,
"energy_per_atom": -7.6689860322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.56190483,
"band_gap": 0.0616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
},
{
"id": "mp-1185299",
"created_at": "2022-09-04T14:46:12.747250Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:26.185000Z",
"spacegroup": 187
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{
"id": "mp-1212663",
"created_at": "2022-09-04T14:45:57.608538Z",
"structure_string": "Na44 S20 Cl6 O80\n1.0\n-8.093920 -8.093920 8.093920\n-8.093920 8.093920 -8.093920\n8.093920 -8.093920 -8.093920\nNa S Cl O\n44 20 6 80\ndirect\n0.794386 0.544386 0.750000 Na\n0.705614 0.955614 0.250000 Na\n0.544386 0.750000 0.794386 Na\n0.294386 0.250000 0.044386 Na\n0.955614 0.250000 0.705614 Na\n0.205614 0.750000 0.455614 Na\n0.750000 0.794386 0.544386 Na\n0.044386 0.294386 0.250000 Na\n0.250000 0.705614 0.955614 Na\n0.455614 0.205614 0.750000 Na\n0.250000 0.044386 0.294386 Na\n0.750000 0.455614 0.205614 Na\n0.741698 0.471294 0.465323 Na\n0.758302 0.723626 0.229596 Na\n0.494029 0.028706 0.270404 Na\n0.471294 0.465323 0.741698 Na\n0.241698 0.965323 0.971294 Na\n0.005971 0.776374 0.034677 Na\n0.723626 0.229596 0.758302 Na\n0.258302 0.729596 0.223626 Na\n0.028706 0.270404 0.494029 Na\n0.994029 0.770404 0.528706 Na\n0.776374 0.034677 0.005971 Na\n0.505971 0.534677 0.276374 Na\n0.465323 0.741698 0.471294 Na\n0.971294 0.241698 0.965323 Na\n0.270404 0.494029 0.028706 Na\n0.528706 0.994029 0.770404 Na\n0.034677 0.005971 0.776374 Na\n0.276374 0.505971 0.534677 Na\n0.229596 0.758302 0.723626 Na\n0.223626 0.258302 0.729596 Na\n0.965323 0.971294 0.241698 Na\n0.729596 0.223626 0.258302 Na\n0.534677 0.276374 0.505971 Na\n0.770404 0.528706 0.994029 Na\n0.848654 0.848654 0.848654 Na\n0.651346 -0.000000 0.500000 Na\n0.500000 0.651346 0.000000 Na\n0.348654 0.348654 0.348654 Na\n0.000000 0.500000 0.651346 Na\n0.151346 -0.000000 0.500000 Na\n-0.000000 0.500000 0.151346 Na\n0.500000 0.151346 0.000000 Na\n0.980765 0.730765 0.750000 S\n0.519235 0.769235 0.250000 S\n0.730765 0.750000 0.980765 S\n0.480765 0.250000 0.230765 S\n0.769235 0.250000 0.519235 S\n0.019235 0.750000 0.269235 S\n0.750000 0.980765 0.730765 S\n0.230765 0.480765 0.250000 S\n0.250000 0.519235 0.769235 S\n0.269235 0.019235 0.750000 S\n0.250000 0.230765 0.480765 S\n0.750000 0.269235 0.019235 S\n0.579252 0.579252 0.579252 S\n0.920748 -0.000000 0.500000 S\n0.500000 0.920748 0.000000 S\n0.079252 0.079252 0.079252 S\n-0.000000 0.500000 0.920748 S\n0.420748 -0.000000 0.500000 S\n-0.000000 0.500000 0.420748 S\n0.500000 0.420748 0.000000 S\n0.625000 0.375000 0.750000 Cl\n0.875000 0.125000 0.250000 Cl\n0.375000 0.750000 0.625000 Cl\n0.125000 0.250000 0.875000 Cl\n0.750000 0.625000 0.375000 Cl\n0.250000 0.875000 0.125000 Cl\n0.684876 0.684876 0.684876 O\n0.815124 0.000000 0.500000 O\n0.500000 0.815124 0.000000 O\n0.184876 0.184876 0.184876 O\n-0.000000 0.500000 0.815124 O\n0.315124 0.000000 0.500000 O\n-0.000000 0.500000 0.315124 O\n0.500000 0.315124 0.000000 O\n0.543626 0.606247 0.482601 O\n0.956374 0.938975 0.562620 O\n0.376355 0.893753 0.937380 O\n0.606247 0.482601 0.543626 O\n0.043626 0.982601 0.106247 O\n0.123645 0.561025 0.017399 O\n0.938975 0.562620 0.956374 O\n0.456374 0.062620 0.438975 O\n0.893753 0.937380 0.376355 O\n0.876355 0.437380 0.393753 O\n0.561025 0.017399 0.123645 O\n0.623645 0.517399 0.061025 O\n0.482601 0.543626 0.606247 O\n0.106247 0.043626 0.982601 O\n0.937380 0.376355 0.893753 O\n0.393753 0.876355 0.437380 O\n0.017399 0.123645 0.561025 O\n0.061025 0.623645 0.517399 O\n0.562620 0.956374 0.938975 O\n0.438975 0.456374 0.062620 O\n0.982601 0.106247 0.043626 O\n0.062620 0.438975 0.456374 O\n0.517399 0.061025 0.623645 O\n0.437380 0.393753 0.876355 O\n0.658048 0.905998 0.604475 O\n0.841952 0.946428 0.747950 O\n0.198477 0.594002 0.752050 O\n0.905998 0.604475 0.658048 O\n0.158048 0.104475 0.405998 O\n0.301523 0.553572 0.895525 O\n0.946428 0.747950 0.841952 O\n0.341952 0.247950 0.446428 O\n0.594002 0.752050 0.198477 O\n0.698477 0.252050 0.094002 O\n0.553572 0.895525 0.301523 O\n0.801523 0.395525 0.053572 O\n0.604475 0.658048 0.905998 O\n0.405998 0.158048 0.104475 O\n0.752050 0.198477 0.594002 O\n0.094002 0.698477 0.252050 O\n0.895525 0.301523 0.553572 O\n0.053572 0.801523 0.395525 O\n0.747950 0.841952 0.946428 O\n0.446428 0.341952 0.247950 O\n0.104475 0.405998 0.158048 O\n0.247950 0.446428 0.341952 O\n0.395525 0.053572 0.801523 O\n0.252050 0.094002 0.698477 O\n0.540024 0.735750 0.342156 O\n0.959976 0.802132 0.695726 O\n0.106406 0.764250 0.804274 O\n0.735750 0.342156 0.540024 O\n0.040024 0.842156 0.235750 O\n0.393594 0.697868 0.157844 O\n0.802132 0.695726 0.959976 O\n0.459976 0.195726 0.302132 O\n0.764250 0.804274 0.106406 O\n0.606406 0.304274 0.264250 O\n0.697868 0.157844 0.393594 O\n0.893594 0.657844 0.197868 O\n0.342156 0.540024 0.735750 O\n0.235750 0.040024 0.842156 O\n0.804274 0.106406 0.764250 O\n0.264250 0.606406 0.304274 O\n0.157844 0.393594 0.697868 O\n0.197868 0.893594 0.657844 O\n0.695726 0.959976 0.802132 O\n0.302132 0.459976 0.195726 O\n0.842156 0.235750 0.040024 O\n0.195726 0.302132 0.459976 O\n0.657844 0.197868 0.893594 O\n0.304274 0.264250 0.606406 O\n",
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"elements": [
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"formula_full": "Na44 S20 Cl6 O80",
"formula_reduced": "Na22S10Cl3O40",
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{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
"formula_reduced": "AcMg149",
"formula_anonymous": "AB149",
"energy": -245.56432011,
"energy_per_atom": -1.6370954674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.56432011,
"band_gap": 0.2185000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.827000Z",
"spacegroup": 187
},
{
"id": "mp-1185573",
"created_at": "2022-09-04T14:41:55.544071Z",
"structure_string": "Mg149 Au1\n1.0\n13.745954 -7.936236 -0.000000\n-0.000000 15.872469 0.000000\n-0.000000 0.000000 15.575823\nMg Au\n149 1\ndirect\n0.399023 0.000033 -0.000000 Mg\n0.601010 0.000033 0.000000 Mg\n0.195310 0.001568 -0.000000 Mg\n0.806259 0.001568 -0.000000 Mg\n0.998432 0.193742 0.000000 Mg\n0.195310 0.193742 0.000000 Mg\n0.800762 0.199238 -0.000000 Mg\n0.398476 0.199238 -0.000000 Mg\n0.599836 0.199673 -0.000000 Mg\n0.198747 0.397495 0.000000 Mg\n0.399023 0.398989 -0.000000 Mg\n0.999967 0.398990 -0.000000 Mg\n0.800327 0.400164 0.000000 Mg\n0.599836 0.400164 0.000000 Mg\n0.199758 0.599879 0.000000 Mg\n0.400121 0.599879 0.000000 Mg\n0.999967 0.600978 0.000000 Mg\n0.601010 0.600977 0.000000 Mg\n0.800762 0.601524 -0.000000 Mg\n0.400121 0.800242 -0.000000 Mg\n0.602505 0.801253 -0.000000 Mg\n0.198747 0.801253 -0.000000 Mg\n0.998432 0.804690 0.000000 Mg\n0.806259 0.804690 0.000000 Mg\n0.064862 0.129724 0.161936 Mg\n0.870276 0.935138 0.161936 Mg\n0.064862 0.935138 0.161936 Mg\n0.066023 0.331514 0.165782 Mg\n0.265492 0.331514 0.165782 Mg\n0.066023 0.734508 0.165782 Mg\n0.668486 0.734508 0.165782 Mg\n0.265492 0.933977 0.165782 Mg\n0.668486 0.933977 0.165782 Mg\n0.266310 0.532620 0.166223 Mg\n0.266310 0.733689 0.166223 Mg\n0.467380 0.733690 0.166223 Mg\n0.066616 0.533308 0.166279 Mg\n0.466692 0.533308 0.166279 Mg\n0.466692 0.933383 0.166279 Mg\n0.467047 0.133490 0.166593 Mg\n0.666443 0.133490 0.166593 Mg\n0.467047 0.333557 0.166593 Mg\n0.866511 0.333558 0.166593 Mg\n0.866511 0.532953 0.166593 Mg\n0.666443 0.532953 0.166593 Mg\n0.666667 0.333333 0.166694 Mg\n0.267999 0.134000 0.167389 Mg\n0.866001 0.134000 0.167389 Mg\n0.866001 0.732001 0.167389 Mg\n0.000000 -0.000000 0.331622 Mg\n0.800587 0.999763 0.332484 Mg\n0.199176 0.999763 0.332484 Mg\n0.199176 0.199413 0.332484 Mg\n0.000237 0.199414 0.332484 Mg\n0.000237 0.800823 0.332484 Mg\n0.800587 0.800824 0.332484 Mg\n0.600277 0.999871 0.332897 Mg\n0.399595 0.999871 0.332897 Mg\n0.399595 0.399722 0.332897 Mg\n0.000129 0.399723 0.332897 Mg\n0.600277 0.600404 0.332897 Mg\n0.000129 0.600405 0.332897 Mg\n0.199881 0.399762 0.332916 Mg\n0.600238 0.800118 0.332916 Mg\n0.199881 0.800119 0.332916 Mg\n0.200016 0.600008 0.333178 Mg\n0.399991 0.600009 0.333178 Mg\n0.399991 0.799984 0.333178 Mg\n0.599919 0.199837 0.333354 Mg\n0.800163 0.400082 0.333354 Mg\n0.599919 0.400082 0.333354 Mg\n0.399881 0.199940 0.333543 Mg\n0.800059 0.199941 0.333543 Mg\n0.800059 0.600119 0.333543 Mg\n0.066550 0.133100 0.500000 Mg\n0.266341 0.133170 0.500000 Mg\n0.866830 0.133170 0.500000 Mg\n0.466702 0.133247 0.500000 Mg\n0.666545 0.133247 0.500000 Mg\n0.266524 0.332955 0.500000 Mg\n0.066429 0.332955 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466702 0.333455 0.500000 Mg\n0.866753 0.333456 0.500000 Mg\n0.266520 0.533042 0.500000 Mg\n0.066524 0.533262 0.500000 Mg\n0.466738 0.533262 0.500000 Mg\n0.666545 0.533298 0.500000 Mg\n0.866753 0.533298 0.500000 Mg\n0.466958 0.733479 0.500000 Mg\n0.266520 0.733479 0.500000 Mg\n0.066429 0.733475 0.500000 Mg\n0.667045 0.733475 0.500000 Mg\n0.866830 0.733659 0.500000 Mg\n0.466738 0.933476 0.500000 Mg\n0.866900 0.933450 0.500000 Mg\n0.066550 0.933450 0.500000 Mg\n0.667045 0.933571 0.500000 Mg\n0.266524 0.933571 0.500000 Mg\n0.399881 0.199940 0.666457 Mg\n0.800059 0.199941 0.666457 Mg\n0.800059 0.600119 0.666457 Mg\n0.599919 0.199837 0.666646 Mg\n0.800163 0.400082 0.666646 Mg\n0.599919 0.400082 0.666646 Mg\n0.200016 0.600008 0.666822 Mg\n0.399991 0.600009 0.666822 Mg\n0.399991 0.799984 0.666822 Mg\n0.199881 0.399762 0.667084 Mg\n0.600238 0.800118 0.667084 Mg\n0.199881 0.800119 0.667084 Mg\n0.600277 0.999871 0.667103 Mg\n0.399595 0.999871 0.667103 Mg\n0.399595 0.399722 0.667103 Mg\n0.000129 0.399723 0.667103 Mg\n0.600277 0.600404 0.667103 Mg\n0.000129 0.600405 0.667103 Mg\n0.800587 0.999763 0.667516 Mg\n0.199176 0.999763 0.667516 Mg\n0.199176 0.199413 0.667516 Mg\n0.000237 0.199414 0.667516 Mg\n0.000237 0.800823 0.667516 Mg\n0.800587 0.800824 0.667516 Mg\n0.000000 -0.000000 0.668378 Mg\n0.267999 0.134000 0.832611 Mg\n0.866001 0.134000 0.832611 Mg\n0.866001 0.732001 0.832611 Mg\n0.666667 0.333333 0.833306 Mg\n0.467047 0.133490 0.833407 Mg\n0.666443 0.133490 0.833407 Mg\n0.467047 0.333557 0.833407 Mg\n0.866511 0.333558 0.833407 Mg\n0.866511 0.532953 0.833407 Mg\n0.666443 0.532953 0.833407 Mg\n0.066616 0.533308 0.833721 Mg\n0.466692 0.533308 0.833721 Mg\n0.466692 0.933383 0.833721 Mg\n0.266310 0.532620 0.833777 Mg\n0.266310 0.733689 0.833777 Mg\n0.467380 0.733690 0.833777 Mg\n0.066023 0.331514 0.834218 Mg\n0.265492 0.331514 0.834218 Mg\n0.066023 0.734508 0.834218 Mg\n0.668486 0.734508 0.834218 Mg\n0.265492 0.933977 0.834218 Mg\n0.668486 0.933977 0.834218 Mg\n0.064862 0.129724 0.838064 Mg\n0.870276 0.935138 0.838064 Mg\n0.064862 0.935138 0.838064 Mg\n0.000000 -0.000000 -0.000000 Au\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 1.8657843998902468,
"density_atomic": 0.04413883660049004,
"volume": 3398.367776606388,
"volume_molar": 13.643632736647936,
"formula_full": "Mg149 Au1",
"formula_reduced": "Mg149Au",
"formula_anonymous": "AB149",
"energy": -246.82788634,
"energy_per_atom": -1.6455192422666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.82788634,
"band_gap": 0.5615000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.945000Z",
"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-1185595",
"created_at": "2022-09-04T14:41:07.614787Z",
"structure_string": "Lu1 Mg149\n1.0\n13.864598 -8.004733 0.000000\n-0.000000 16.009465 -0.000000\n0.000000 0.000000 15.644167\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599948 0.199896 0.000000 Mg\n0.400950 0.200475 0.000000 Mg\n0.799525 0.200475 0.000000 Mg\n0.201261 0.203626 0.000000 Mg\n0.002364 0.203626 0.000000 Mg\n0.000129 0.399973 0.000000 Mg\n0.399845 0.399973 0.000000 Mg\n0.800104 0.400052 0.000000 Mg\n0.599948 0.400052 0.000000 Mg\n0.201283 0.402566 0.000000 Mg\n0.799525 0.599050 0.000000 Mg\n0.200343 0.600172 0.000000 Mg\n0.399828 0.600172 0.000000 Mg\n0.000129 0.600156 0.000000 Mg\n0.600027 0.600156 0.000000 Mg\n0.201283 0.798717 0.000000 Mg\n0.597434 0.798717 0.000000 Mg\n0.002364 0.798738 0.000000 Mg\n0.796374 0.798738 0.000000 Mg\n0.399828 0.799657 0.000000 Mg\n0.201261 0.997635 0.000000 Mg\n0.796374 0.997636 0.000000 Mg\n0.600027 0.999871 0.000000 Mg\n0.399845 0.999872 0.000000 Mg\n0.867846 0.132154 0.165014 Mg\n0.264309 0.132154 0.165014 Mg\n0.867846 0.735692 0.165014 Mg\n0.666667 0.333333 0.166191 Mg\n0.667216 0.132950 0.166510 Mg\n0.465734 0.132950 0.166510 Mg\n0.465734 0.332784 0.166510 Mg\n0.867050 0.332784 0.166510 Mg\n0.667216 0.534266 0.166510 Mg\n0.867050 0.534266 0.166510 Mg\n0.066660 0.533330 0.167132 Mg\n0.466670 0.533331 0.167132 Mg\n0.466670 0.933339 0.167132 Mg\n0.267054 0.534109 0.167295 Mg\n0.465891 0.732946 0.167295 Mg\n0.267054 0.732946 0.167295 Mg\n0.067771 0.335213 0.167486 Mg\n0.267442 0.335213 0.167486 Mg\n0.067771 0.732558 0.167486 Mg\n0.664787 0.732558 0.167486 Mg\n0.664787 0.932229 0.167486 Mg\n0.267442 0.932229 0.167486 Mg\n0.067536 0.135073 0.168676 Mg\n0.864927 0.932464 0.168676 Mg\n0.067536 0.932464 0.168676 Mg\n0.600011 0.200023 0.332857 Mg\n0.600011 0.399989 0.332857 Mg\n0.799977 0.399989 0.332857 Mg\n0.800108 0.199892 0.332922 Mg\n0.399785 0.199892 0.332922 Mg\n0.800108 0.600215 0.332922 Mg\n0.000011 0.200362 0.333330 Mg\n0.200351 0.200362 0.333330 Mg\n0.000011 0.799649 0.333330 Mg\n0.799638 0.799649 0.333330 Mg\n0.200351 0.999989 0.333330 Mg\n0.799638 0.999989 0.333330 Mg\n0.599837 0.000179 0.333649 Mg\n0.400341 0.000179 0.333649 Mg\n0.999821 0.400162 0.333649 Mg\n0.400341 0.400163 0.333649 Mg\n0.999821 0.599659 0.333649 Mg\n0.599837 0.599659 0.333649 Mg\n0.199881 0.599940 0.333708 Mg\n0.400060 0.599941 0.333708 Mg\n0.400060 0.800119 0.333708 Mg\n0.200210 0.400420 0.334035 Mg\n0.200210 0.799790 0.334035 Mg\n0.599580 0.799790 0.334035 Mg\n0.000000 0.000000 0.334573 Mg\n0.866528 0.133472 0.500000 Mg\n0.266943 0.133472 0.500000 Mg\n0.066774 0.133548 0.500000 Mg\n0.467005 0.134032 0.500000 Mg\n0.667027 0.134032 0.500000 Mg\n0.467005 0.332973 0.500000 Mg\n0.865968 0.332973 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266771 0.333493 0.500000 Mg\n0.066722 0.333493 0.500000 Mg\n0.667027 0.532995 0.500000 Mg\n0.865968 0.532995 0.500000 Mg\n0.066193 0.533096 0.500000 Mg\n0.466904 0.533096 0.500000 Mg\n0.266729 0.533457 0.500000 Mg\n0.866528 0.733057 0.500000 Mg\n0.666507 0.733228 0.500000 Mg\n0.066722 0.733229 0.500000 Mg\n0.466543 0.733271 0.500000 Mg\n0.266729 0.733271 0.500000 Mg\n0.866451 0.933226 0.500000 Mg\n0.066774 0.933226 0.500000 Mg\n0.266771 0.933278 0.500000 Mg\n0.666507 0.933278 0.500000 Mg\n0.466904 0.933808 0.500000 Mg\n0.000000 0.000000 0.665426 Mg\n0.200210 0.400420 0.665965 Mg\n0.200210 0.799790 0.665965 Mg\n0.599580 0.799790 0.665965 Mg\n0.199881 0.599940 0.666293 Mg\n0.400060 0.599941 0.666293 Mg\n0.400060 0.800119 0.666293 Mg\n0.599837 0.000179 0.666352 Mg\n0.400341 0.000179 0.666352 Mg\n0.999821 0.400162 0.666352 Mg\n0.400341 0.400163 0.666352 Mg\n0.999821 0.599659 0.666352 Mg\n0.599837 0.599659 0.666352 Mg\n0.000011 0.200362 0.666671 Mg\n0.200351 0.200362 0.666671 Mg\n0.000011 0.799649 0.666671 Mg\n0.799638 0.799649 0.666671 Mg\n0.200351 0.999989 0.666671 Mg\n0.799638 0.999989 0.666671 Mg\n0.800108 0.199892 0.667078 Mg\n0.399785 0.199892 0.667078 Mg\n0.800108 0.600215 0.667078 Mg\n0.600011 0.200023 0.667142 Mg\n0.600011 0.399989 0.667142 Mg\n0.799977 0.399989 0.667142 Mg\n0.067536 0.135073 0.831324 Mg\n0.864927 0.932464 0.831324 Mg\n0.067536 0.932464 0.831324 Mg\n0.067771 0.335213 0.832514 Mg\n0.267442 0.335213 0.832514 Mg\n0.067771 0.732558 0.832514 Mg\n0.664787 0.732558 0.832514 Mg\n0.664787 0.932229 0.832514 Mg\n0.267442 0.932229 0.832514 Mg\n0.267054 0.534109 0.832705 Mg\n0.465891 0.732946 0.832705 Mg\n0.267054 0.732946 0.832705 Mg\n0.066660 0.533330 0.832868 Mg\n0.466670 0.533331 0.832868 Mg\n0.466670 0.933339 0.832868 Mg\n0.667216 0.132950 0.833490 Mg\n0.465734 0.132950 0.833490 Mg\n0.465734 0.332784 0.833490 Mg\n0.867050 0.332784 0.833490 Mg\n0.667216 0.534266 0.833490 Mg\n0.867050 0.534266 0.833490 Mg\n0.666667 0.333333 0.833809 Mg\n0.867846 0.132154 0.834985 Mg\n0.264309 0.132154 0.834985 Mg\n0.867846 0.735692 0.834985 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8154566815378013,
"density_atomic": 0.04319711223524207,
"volume": 3472.4543433165773,
"volume_molar": 13.941072558750527,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"energy": -246.86640624,
"energy_per_atom": -1.6457760416,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -246.86640624,
"band_gap": 0.3246000000000002,
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"total_magnetization": 0.0001022,
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"updated_at": "2021-11-28T01:35:16.763000Z",
"spacegroup": 187
},
{
"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,
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"band_gap": 0.1577000000000001,
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"total_magnetization": 0.0002741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.950000Z",
"spacegroup": 187
},
{
"id": "mp-1196563",
"created_at": "2022-09-04T14:48:12.384626Z",
"structure_string": "Gd20 B40 O90\n1.0\n-0.000000 -4.459292 -0.000000\n-12.578333 2.229646 2.188623\n-0.003736 -0.000000 -25.047784\nGd B O\n20 40 90\ndirect\n0.137636 0.871035 0.428210 Gd\n0.266601 0.128965 0.071790 Gd\n0.862364 0.128965 0.571790 Gd\n0.733399 0.871035 0.928210 Gd\n0.990142 0.568876 0.370227 Gd\n0.421266 0.431124 0.129773 Gd\n0.009858 0.431124 0.629773 Gd\n0.578734 0.568876 0.870227 Gd\n0.659095 0.975588 0.321495 Gd\n0.683507 0.024412 0.178505 Gd\n0.340905 0.024412 0.678505 Gd\n0.316493 0.975588 0.821495 Gd\n0.816931 0.281921 0.292334 Gd\n0.535011 0.718079 0.207666 Gd\n0.183069 0.718079 0.707666 Gd\n0.464989 0.281921 0.792334 Gd\n0.075679 0.691345 0.539052 Gd\n0.384334 0.308655 0.960948 Gd\n0.924321 0.308655 0.460948 Gd\n0.615666 0.691345 0.039052 Gd\n0.480920 0.515979 0.461304 B\n0.964942 0.484021 0.038696 B\n0.519080 0.484021 0.538696 B\n0.035058 0.515979 0.961304 B\n0.918687 0.497397 0.218299 B\n0.421291 0.502603 0.281701 B\n0.081313 0.502603 0.781701 B\n0.578709 0.497397 0.718299 B\n0.373831 0.145679 0.469602 B\n0.228152 0.854321 0.030398 B\n0.626169 0.854321 0.530398 B\n0.771848 0.145679 0.969602 B\n0.574044 0.705500 0.441380 B\n0.868545 0.294500 0.058620 B\n0.425956 0.294500 0.558620 B\n0.131455 0.705500 0.941380 B\n0.074850 0.801953 0.307763 B\n0.272897 0.198047 0.192237 B\n0.925150 0.198047 0.692237 B\n0.727103 0.801953 0.807763 B\n0.838171 0.291226 0.162876 B\n0.546944 0.708774 0.337124 B\n0.161829 0.708774 0.837124 B\n0.453056 0.291226 0.662876 B\n0.229581 0.104201 0.275278 B\n0.125380 0.895799 0.224722 B\n0.770419 0.895799 0.724722 B\n0.874620 0.104201 0.775278 B\n0.353664 0.390731 0.366556 B\n0.962933 0.609269 0.133444 B\n0.646336 0.609269 0.633444 B\n0.037067 0.390731 0.866556 B\n0.844840 0.060237 0.434577 B\n0.784603 0.939763 0.065423 B\n0.155160 0.939763 0.565423 B\n0.215397 0.060237 0.934577 B\n0.222981 0.183220 0.376546 B\n0.039761 0.816780 0.123454 B\n0.777019 0.816780 0.623454 B\n0.960239 0.183220 0.876546 B\n0.253479 0.457684 0.418517 O\n0.795796 0.542316 0.081483 O\n0.746521 0.542316 0.581483 O\n0.204204 0.457684 0.918517 O\n0.685398 0.602541 0.444772 O\n0.082857 0.397459 0.055228 O\n0.314602 0.397459 0.555228 O\n0.917143 0.602541 0.944772 O\n0.338904 0.552957 0.513931 O\n0.785948 0.447043 0.986069 O\n0.661096 0.447043 0.486069 O\n0.214052 0.552957 0.013931 O\n0.317070 0.874842 0.521232 O\n0.442228 0.125158 0.978768 O\n0.682930 0.125158 0.478768 O\n0.557772 0.874842 0.021232 O\n0.385830 0.192140 0.246634 O\n0.193690 0.807860 0.253366 O\n0.614170 0.807860 0.753366 O\n0.806310 0.192140 0.746634 O\n0.318384 -0.000000 0.250000 O\n0.681616 -0.000000 0.750000 O\n0.081392 0.875909 0.610802 O\n0.205483 0.124091 0.889198 O\n0.918608 0.124091 0.389198 O\n0.794517 0.875909 0.110802 O\n0.669133 0.957524 0.414724 O\n0.711609 0.042476 0.085276 O\n0.330867 0.042476 0.585276 O\n0.288391 0.957524 0.914724 O\n0.972784 0.238067 0.200819 O\n0.734716 0.761933 0.299181 O\n0.027216 0.761933 0.799181 O\n0.265284 0.238067 0.700819 O\n0.957111 0.259440 0.109024 O\n0.697671 0.740560 0.390976 O\n0.042889 0.740560 0.890976 O\n0.302329 0.259440 0.609024 O\n0.144968 0.050384 0.456930 O\n0.094585 0.949616 0.043070 O\n0.855032 0.949616 0.543070 O\n0.905415 0.050384 0.956930 O\n0.377335 0.130095 0.331115 O\n0.247240 0.869905 0.168885 O\n0.622665 0.869905 0.668885 O\n0.752760 0.130095 0.831115 O\n0.745181 0.786761 0.484119 O\n0.958420 0.213239 0.015881 O\n0.254819 0.213239 0.515881 O\n0.041580 0.786761 0.984119 O\n0.252109 0.694755 0.444542 O\n0.557353 0.305245 0.055458 O\n0.747891 0.305245 0.555458 O\n0.442647 0.694755 0.944542 O\n0.593564 0.784219 0.572787 O\n0.809344 0.215781 0.927213 O\n0.406436 0.215781 0.427213 O\n0.190656 0.784219 0.072787 O\n0.129160 0.906855 0.340308 O\n0.222306 0.093145 0.159692 O\n0.870840 0.093145 0.659692 O\n0.777694 0.906855 0.840308 O\n0.942791 0.408530 0.172753 O\n0.534261 0.591470 0.327247 O\n0.057209 0.591470 0.827247 O\n0.465739 0.408530 0.672753 O\n0.668593 0.394636 0.366478 O\n0.273957 0.605364 0.133522 O\n0.331407 0.605364 0.633522 O\n0.726043 0.394636 0.866478 O\n0.910592 0.103416 0.273778 O\n0.807176 0.896584 0.226222 O\n0.089408 0.896584 0.726222 O\n0.192824 0.103416 0.773778 O\n0.808875 0.574893 0.186509 O\n0.233982 0.425107 0.313491 O\n0.191125 0.425107 0.813491 O\n0.766018 0.574893 0.686509 O\n0.228898 0.540953 0.243277 O\n0.687945 0.459047 0.256723 O\n0.771102 0.459047 0.756723 O\n0.312055 0.540953 0.743277 O\n0.497067 0.272580 0.164792 O\n0.224487 0.727420 0.335208 O\n0.502933 0.727420 0.835208 O\n0.775513 0.272580 0.664792 O\n0.148971 0.285341 0.364051 O\n0.863630 0.714659 0.135949 O\n0.851029 0.714659 0.635949 O\n0.136370 0.285341 0.864051 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
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"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
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"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
}
]
}