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{
"id": "mp-1185597",
"created_at": "2022-09-04T14:45:09.491884Z",
"structure_string": "Mg149 Ga1\n1.0\n13.768887 -7.949475 0.000000\n-0.000000 15.898949 -0.000000\n0.000000 0.000000 15.541426\nMg Ga\n149 1\ndirect\n0.198112 0.000896 0.000000 Mg\n0.802784 0.000896 0.000000 Mg\n0.198112 0.197215 0.000000 Mg\n0.999104 0.197215 0.000000 Mg\n0.399215 0.199608 0.000000 Mg\n0.800392 0.199608 0.000000 Mg\n0.599899 0.199797 0.000000 Mg\n0.199250 0.398499 0.000000 Mg\n0.399485 0.399543 0.000000 Mg\n0.000059 0.399543 0.000000 Mg\n0.599899 0.400101 0.000000 Mg\n0.800203 0.400101 0.000000 Mg\n0.199770 0.599886 0.000000 Mg\n0.400114 0.599886 0.000000 Mg\n0.600457 0.600515 0.000000 Mg\n0.000059 0.600515 0.000000 Mg\n0.800392 0.600785 0.000000 Mg\n0.400114 0.800230 0.000000 Mg\n0.199250 0.800750 0.000000 Mg\n0.601500 0.800750 0.000000 Mg\n0.802784 0.801887 0.000000 Mg\n0.999104 0.801888 0.000000 Mg\n0.399485 0.999941 0.000000 Mg\n0.600457 0.999942 0.000000 Mg\n0.065732 0.131463 0.164720 Mg\n0.868537 0.934268 0.164720 Mg\n0.065732 0.934268 0.164720 Mg\n0.266134 0.332417 0.166085 Mg\n0.066284 0.332417 0.166085 Mg\n0.066284 0.733866 0.166085 Mg\n0.667583 0.733866 0.166085 Mg\n0.266134 0.933716 0.166085 Mg\n0.667583 0.933717 0.166085 Mg\n0.666582 0.133277 0.166447 Mg\n0.466696 0.133278 0.166447 Mg\n0.466696 0.333418 0.166447 Mg\n0.866722 0.333418 0.166447 Mg\n0.866722 0.533303 0.166447 Mg\n0.666582 0.533304 0.166447 Mg\n0.666667 0.333333 0.166595 Mg\n0.466670 0.533329 0.166371 Mg\n0.066658 0.533330 0.166371 Mg\n0.466670 0.933342 0.166371 Mg\n0.266512 0.533025 0.166554 Mg\n0.266512 0.733488 0.166554 Mg\n0.466975 0.733488 0.166554 Mg\n0.866343 0.133656 0.167112 Mg\n0.267313 0.133657 0.167112 Mg\n0.866343 0.732687 0.167112 Mg\n0.000000 0.000000 0.332622 Mg\n0.199414 0.999830 0.333133 Mg\n0.800416 0.999830 0.333133 Mg\n0.000169 0.199584 0.333133 Mg\n0.199414 0.199584 0.333133 Mg\n0.800416 0.800585 0.333133 Mg\n0.000169 0.800586 0.333133 Mg\n0.199924 0.399848 0.333038 Mg\n0.199924 0.800076 0.333038 Mg\n0.600152 0.800076 0.333038 Mg\n0.600270 0.999992 0.333141 Mg\n0.399722 0.999992 0.333141 Mg\n0.399722 0.399730 0.333141 Mg\n0.000008 0.399730 0.333141 Mg\n0.600270 0.600278 0.333141 Mg\n0.000008 0.600277 0.333141 Mg\n0.600031 0.200063 0.333107 Mg\n0.600031 0.399969 0.333107 Mg\n0.799937 0.399969 0.333107 Mg\n0.800052 0.199948 0.333285 Mg\n0.399897 0.199948 0.333285 Mg\n0.800052 0.600104 0.333285 Mg\n0.200048 0.600024 0.333225 Mg\n0.399976 0.600024 0.333225 Mg\n0.399976 0.799951 0.333225 Mg\n0.066502 0.133002 0.500000 Mg\n0.866796 0.133204 0.500000 Mg\n0.266410 0.133204 0.500000 Mg\n0.466693 0.133220 0.500000 Mg\n0.666528 0.133220 0.500000 Mg\n0.066409 0.333039 0.500000 Mg\n0.266631 0.333039 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866781 0.333473 0.500000 Mg\n0.466693 0.333473 0.500000 Mg\n0.866781 0.533307 0.500000 Mg\n0.666528 0.533307 0.500000 Mg\n0.266523 0.533045 0.500000 Mg\n0.066499 0.533250 0.500000 Mg\n0.466750 0.533250 0.500000 Mg\n0.466955 0.733477 0.500000 Mg\n0.266523 0.733478 0.500000 Mg\n0.666961 0.733369 0.500000 Mg\n0.066409 0.733369 0.500000 Mg\n0.866796 0.733591 0.500000 Mg\n0.466750 0.933500 0.500000 Mg\n0.866998 0.933499 0.500000 Mg\n0.066502 0.933499 0.500000 Mg\n0.266631 0.933592 0.500000 Mg\n0.666961 0.933592 0.500000 Mg\n0.200048 0.600024 0.666774 Mg\n0.399976 0.600024 0.666774 Mg\n0.399976 0.799951 0.666774 Mg\n0.800052 0.199948 0.666715 Mg\n0.399897 0.199948 0.666715 Mg\n0.800052 0.600104 0.666715 Mg\n0.600031 0.200063 0.666893 Mg\n0.600031 0.399969 0.666893 Mg\n0.799937 0.399969 0.666893 Mg\n0.600270 0.999992 0.666859 Mg\n0.399722 0.999992 0.666859 Mg\n0.399722 0.399730 0.666859 Mg\n0.000008 0.399730 0.666859 Mg\n0.600270 0.600278 0.666859 Mg\n0.000008 0.600277 0.666859 Mg\n0.199924 0.399848 0.666962 Mg\n0.199924 0.800076 0.666962 Mg\n0.600152 0.800076 0.666962 Mg\n0.199414 0.999830 0.666867 Mg\n0.800416 0.999830 0.666867 Mg\n0.000169 0.199584 0.666867 Mg\n0.199414 0.199584 0.666867 Mg\n0.800416 0.800585 0.666867 Mg\n0.000169 0.800586 0.666867 Mg\n0.000000 0.000000 0.667378 Mg\n0.866343 0.133656 0.832888 Mg\n0.267313 0.133657 0.832888 Mg\n0.866343 0.732687 0.832888 Mg\n0.266512 0.533025 0.833446 Mg\n0.266512 0.733488 0.833446 Mg\n0.466975 0.733488 0.833446 Mg\n0.466670 0.533329 0.833629 Mg\n0.066658 0.533330 0.833629 Mg\n0.466670 0.933342 0.833629 Mg\n0.666667 0.333333 0.833405 Mg\n0.666582 0.133277 0.833552 Mg\n0.466696 0.133278 0.833552 Mg\n0.466696 0.333418 0.833552 Mg\n0.866722 0.333418 0.833552 Mg\n0.866722 0.533303 0.833552 Mg\n0.666582 0.533304 0.833552 Mg\n0.266134 0.332417 0.833915 Mg\n0.066284 0.332417 0.833915 Mg\n0.066284 0.733866 0.833915 Mg\n0.667583 0.733866 0.833915 Mg\n0.266134 0.933716 0.833915 Mg\n0.667583 0.933717 0.833915 Mg\n0.065732 0.131463 0.835280 Mg\n0.868537 0.934268 0.835280 Mg\n0.065732 0.934268 0.835280 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 1.8015851473072235,
"density_atomic": 0.044089293762673856,
"volume": 3402.1864992310334,
"volume_molar": 13.658963993427278,
"formula_full": "Mg149 Ga1",
"formula_reduced": "Mg149Ga",
"formula_anonymous": "AB149",
"energy": -245.82917071,
"energy_per_atom": -1.6388611380666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -245.82917071,
"band_gap": 0.4813999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.083000Z",
"spacegroup": 187
},
{
"id": "mp-1185634",
"created_at": "2022-09-04T14:39:48.385663Z",
"structure_string": "Mg149 Si1\n1.0\n13.803199 -7.969378 0.000000\n-0.000082 15.938611 0.000000\n0.000000 0.000000 15.539113\nMg Si\n149 1\ndirect\n0.803886 0.001396 -0.000000 Mg\n0.197510 0.001393 -0.000000 Mg\n0.998603 0.196114 -0.000000 Mg\n0.197513 0.196119 -0.000000 Mg\n0.398936 0.199473 -0.000000 Mg\n0.800535 0.199466 -0.000000 Mg\n0.599884 0.199775 -0.000000 Mg\n0.198968 0.397936 -0.000000 Mg\n0.399465 0.399527 -0.000000 Mg\n0.000062 0.399537 -0.000000 Mg\n0.599884 0.400117 -0.000000 Mg\n0.800225 0.400117 -0.000000 Mg\n0.400161 0.599839 -0.000000 Mg\n0.199685 0.599843 -0.000000 Mg\n0.600472 0.600535 -0.000000 Mg\n0.000062 0.600524 -0.000000 Mg\n0.800526 0.601063 -0.000000 Mg\n0.400158 0.800317 -0.000000 Mg\n0.198969 0.801032 -0.000000 Mg\n0.602063 0.801031 -0.000000 Mg\n0.998605 0.802489 -0.000000 Mg\n0.803882 0.802487 -0.000000 Mg\n0.600463 0.999937 -0.000000 Mg\n0.399476 0.999937 -0.000000 Mg\n0.065243 0.130491 0.163710 Mg\n0.065248 0.934752 0.163711 Mg\n0.869509 0.934758 0.163710 Mg\n0.266000 0.332111 0.165496 Mg\n0.066111 0.332111 0.165496 Mg\n0.667888 0.734000 0.165496 Mg\n0.066115 0.734004 0.165497 Mg\n0.265996 0.933885 0.165498 Mg\n0.667888 0.933889 0.165496 Mg\n0.266385 0.532769 0.166243 Mg\n0.467231 0.733615 0.166243 Mg\n0.266387 0.733613 0.166242 Mg\n0.066654 0.533330 0.165951 Mg\n0.466675 0.533325 0.165958 Mg\n0.466670 0.933346 0.165952 Mg\n0.466751 0.133365 0.166197 Mg\n0.666611 0.133362 0.166201 Mg\n0.866638 0.333388 0.166202 Mg\n0.466753 0.333388 0.166200 Mg\n0.866634 0.533249 0.166197 Mg\n0.666612 0.533247 0.166200 Mg\n0.666666 0.333333 0.166512 Mg\n0.866112 0.133887 0.167151 Mg\n0.267775 0.133886 0.167149 Mg\n0.866114 0.732225 0.167149 Mg\n0.999999 0.000001 0.332514 Mg\n0.199021 0.999794 0.333175 Mg\n0.800775 0.999798 0.333176 Mg\n0.199023 0.199227 0.333174 Mg\n0.000201 0.199224 0.333176 Mg\n0.800772 0.800977 0.333174 Mg\n0.000205 0.800979 0.333175 Mg\n0.199941 0.399881 0.332585 Mg\n0.199937 0.800062 0.332585 Mg\n0.600118 0.800058 0.332585 Mg\n0.399676 0.999920 0.332912 Mg\n0.600249 0.999931 0.332912 Mg\n0.000071 0.399751 0.332912 Mg\n0.399681 0.399753 0.332913 Mg\n0.600247 0.600320 0.332913 Mg\n0.000080 0.600325 0.332912 Mg\n0.600011 0.200026 0.332699 Mg\n0.600010 0.399991 0.332694 Mg\n0.799975 0.399989 0.332699 Mg\n0.399903 0.199951 0.333023 Mg\n0.800051 0.199950 0.333028 Mg\n0.800049 0.600097 0.333024 Mg\n0.200088 0.600044 0.332669 Mg\n0.399961 0.600040 0.332668 Mg\n0.399957 0.799913 0.332669 Mg\n0.066374 0.132751 0.500000 Mg\n0.866982 0.133016 0.500000 Mg\n0.266036 0.133019 0.500000 Mg\n0.666406 0.132925 0.500000 Mg\n0.466524 0.132927 0.500000 Mg\n0.266477 0.332857 0.500000 Mg\n0.066387 0.332862 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.867075 0.333595 0.500000 Mg\n0.466519 0.333593 0.500000 Mg\n0.666406 0.533481 0.500000 Mg\n0.867074 0.533476 0.500000 Mg\n0.266253 0.532512 0.500000 Mg\n0.066449 0.533222 0.500000 Mg\n0.466778 0.533223 0.500000 Mg\n0.467487 0.733747 0.500000 Mg\n0.266252 0.733748 0.500000 Mg\n0.667143 0.733524 0.500000 Mg\n0.066387 0.733532 0.500000 Mg\n0.866981 0.733964 0.500000 Mg\n0.466779 0.933552 0.500000 Mg\n0.066376 0.933623 0.500000 Mg\n0.867249 0.933626 0.500000 Mg\n0.667138 0.933612 0.500000 Mg\n0.266467 0.933613 0.500000 Mg\n0.200088 0.600044 0.667330 Mg\n0.399961 0.600040 0.667331 Mg\n0.399957 0.799913 0.667330 Mg\n0.399903 0.199951 0.666976 Mg\n0.800051 0.199950 0.666971 Mg\n0.800049 0.600097 0.666975 Mg\n0.600011 0.200026 0.667301 Mg\n0.600010 0.399991 0.667306 Mg\n0.799975 0.399989 0.667301 Mg\n0.399676 0.999920 0.667087 Mg\n0.600249 0.999931 0.667087 Mg\n0.000071 0.399751 0.667087 Mg\n0.399681 0.399753 0.667086 Mg\n0.600247 0.600320 0.667086 Mg\n0.000080 0.600325 0.667087 Mg\n0.199941 0.399881 0.667415 Mg\n0.199937 0.800062 0.667415 Mg\n0.600118 0.800058 0.667415 Mg\n0.199021 0.999794 0.666825 Mg\n0.800775 0.999798 0.666824 Mg\n0.199023 0.199227 0.666826 Mg\n0.000201 0.199224 0.666824 Mg\n0.800772 0.800977 0.666826 Mg\n0.000205 0.800979 0.666825 Mg\n0.999999 0.000001 0.667486 Mg\n0.866112 0.133887 0.832849 Mg\n0.267775 0.133886 0.832851 Mg\n0.866114 0.732225 0.832851 Mg\n0.666666 0.333333 0.833487 Mg\n0.466751 0.133365 0.833803 Mg\n0.666611 0.133362 0.833799 Mg\n0.866638 0.333388 0.833798 Mg\n0.466753 0.333388 0.833800 Mg\n0.866634 0.533249 0.833803 Mg\n0.666612 0.533247 0.833800 Mg\n0.066654 0.533330 0.834048 Mg\n0.466675 0.533325 0.834041 Mg\n0.466670 0.933346 0.834047 Mg\n0.266385 0.532769 0.833756 Mg\n0.467231 0.733615 0.833756 Mg\n0.266387 0.733613 0.833757 Mg\n0.266000 0.332111 0.834504 Mg\n0.066111 0.332111 0.834504 Mg\n0.667888 0.734000 0.834504 Mg\n0.066115 0.734004 0.834503 Mg\n0.265996 0.933885 0.834502 Mg\n0.667888 0.933889 0.834504 Mg\n0.065243 0.130491 0.836290 Mg\n0.065248 0.934752 0.836289 Mg\n0.869509 0.934758 0.836290 Mg\n0.999999 0.000000 -0.000000 Si\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 1.7726824274255568,
"density_atomic": 0.04387691692571561,
"volume": 3418.6540557066173,
"volume_molar": 13.725077288806755,
"formula_full": "Mg149 Si1",
"formula_reduced": "Mg149Si",
"formula_anonymous": "AB149",
"energy": -247.48608853,
"energy_per_atom": -1.6499072568666666,
"energy_above_hull": null,
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"energy_uncorrected": -247.55708853,
"band_gap": 0.3310000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0002381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.277000Z",
"spacegroup": 187
},
{
"id": "mp-1186748",
"created_at": "2022-09-04T14:39:29.087699Z",
"structure_string": "Pm1 Mg149\n1.0\n13.839319 -7.990140 0.000000\n-0.000013 15.980255 0.000000\n0.000000 0.000000 15.615370\nPm Mg\n1 149\ndirect\n0.000001 0.000002 -0.000000 Pm\n0.600061 0.200121 -0.000000 Mg\n0.401374 0.200687 -0.000000 Mg\n0.799312 0.200687 -0.000000 Mg\n0.003324 0.205947 -0.000000 Mg\n0.202623 0.205947 -0.000000 Mg\n0.600062 0.399939 -0.000000 Mg\n0.799877 0.399939 -0.000000 Mg\n0.000178 0.400349 -0.000000 Mg\n0.400171 0.400350 -0.000000 Mg\n0.201757 0.403515 -0.000000 Mg\n0.799314 0.598627 -0.000000 Mg\n0.000177 0.599828 -0.000000 Mg\n0.599652 0.599829 -0.000000 Mg\n0.200602 0.600300 -0.000000 Mg\n0.399699 0.600300 -0.000000 Mg\n0.794052 0.797375 -0.000000 Mg\n0.003324 0.797375 -0.000000 Mg\n0.596487 0.798244 -0.000000 Mg\n0.201756 0.798244 -0.000000 Mg\n0.399700 0.799399 -0.000000 Mg\n0.794053 0.996676 -0.000000 Mg\n0.202624 0.996676 -0.000000 Mg\n0.400171 0.999821 -0.000000 Mg\n0.599650 0.999821 -0.000000 Mg\n0.263242 0.131621 0.164416 Mg\n0.868379 0.131622 0.164416 Mg\n0.868379 0.736758 0.164415 Mg\n0.666667 0.333333 0.166154 Mg\n0.465463 0.132895 0.166504 Mg\n0.667432 0.132895 0.166504 Mg\n0.465463 0.332568 0.166503 Mg\n0.867105 0.332568 0.166503 Mg\n0.867104 0.534536 0.166504 Mg\n0.667432 0.534536 0.166504 Mg\n0.066700 0.533350 0.167337 Mg\n0.466649 0.533350 0.167337 Mg\n0.466650 0.933301 0.167337 Mg\n0.267190 0.534379 0.167412 Mg\n0.465620 0.732809 0.167412 Mg\n0.267189 0.732809 0.167412 Mg\n0.068094 0.335981 0.167815 Mg\n0.267888 0.335981 0.167815 Mg\n0.664018 0.732113 0.167815 Mg\n0.068094 0.732113 0.167815 Mg\n0.267889 0.931906 0.167815 Mg\n0.664019 0.931907 0.167815 Mg\n0.068241 0.136482 0.170377 Mg\n0.068240 0.931759 0.170376 Mg\n0.863519 0.931760 0.170376 Mg\n0.399741 0.199871 0.332790 Mg\n0.800130 0.199871 0.332790 Mg\n0.800130 0.600259 0.332789 Mg\n0.600018 0.200036 0.332807 Mg\n0.799965 0.399982 0.332807 Mg\n0.600018 0.399983 0.332807 Mg\n0.799366 0.000066 0.333627 Mg\n0.200700 0.000066 0.333627 Mg\n0.200700 0.200634 0.333626 Mg\n0.999935 0.200634 0.333626 Mg\n0.799366 0.799301 0.333626 Mg\n0.999936 0.799301 0.333626 Mg\n0.400488 0.000187 0.333773 Mg\n0.599700 0.000188 0.333773 Mg\n0.999812 0.400299 0.333773 Mg\n0.400488 0.400300 0.333773 Mg\n0.599701 0.599512 0.333773 Mg\n0.999812 0.599512 0.333773 Mg\n0.400030 0.599971 0.333765 Mg\n0.199940 0.599971 0.333765 Mg\n0.400030 0.800060 0.333766 Mg\n0.200251 0.400504 0.334182 Mg\n0.599496 0.799748 0.334181 Mg\n0.200252 0.799749 0.334181 Mg\n0.000000 0.000000 0.334605 Mg\n0.267132 0.133566 0.500000 Mg\n0.866434 0.133566 0.500000 Mg\n0.066790 0.133578 0.500000 Mg\n0.467087 0.134246 0.500000 Mg\n0.667160 0.134246 0.500000 Mg\n0.467087 0.332840 0.500000 Mg\n0.865754 0.332840 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266806 0.333660 0.500000 Mg\n0.066854 0.333660 0.500000 Mg\n0.865753 0.532912 0.500000 Mg\n0.667159 0.532912 0.500000 Mg\n0.066123 0.533062 0.500000 Mg\n0.466939 0.533062 0.500000 Mg\n0.266775 0.533549 0.500000 Mg\n0.866434 0.732867 0.500000 Mg\n0.066854 0.733194 0.500000 Mg\n0.666340 0.733194 0.500000 Mg\n0.466450 0.733224 0.500000 Mg\n0.266774 0.733225 0.500000 Mg\n0.866423 0.933211 0.500000 Mg\n0.066789 0.933211 0.500000 Mg\n0.266806 0.933146 0.500000 Mg\n0.666340 0.933146 0.500000 Mg\n0.466938 0.933877 0.500000 Mg\n0.000000 0.000000 0.665396 Mg\n0.200251 0.400504 0.665818 Mg\n0.599496 0.799748 0.665819 Mg\n0.200252 0.799749 0.665819 Mg\n0.400030 0.599971 0.666235 Mg\n0.199940 0.599971 0.666235 Mg\n0.400030 0.800060 0.666234 Mg\n0.400488 0.000187 0.666227 Mg\n0.599700 0.000188 0.666227 Mg\n0.999812 0.400299 0.666227 Mg\n0.400488 0.400300 0.666227 Mg\n0.599701 0.599512 0.666227 Mg\n0.999812 0.599512 0.666227 Mg\n0.799366 0.000066 0.666373 Mg\n0.200700 0.000066 0.666373 Mg\n0.200700 0.200634 0.666374 Mg\n0.999935 0.200634 0.666374 Mg\n0.799366 0.799301 0.666374 Mg\n0.999936 0.799301 0.666374 Mg\n0.600018 0.200036 0.667193 Mg\n0.799965 0.399982 0.667193 Mg\n0.600018 0.399983 0.667193 Mg\n0.399741 0.199871 0.667210 Mg\n0.800130 0.199871 0.667210 Mg\n0.800130 0.600259 0.667211 Mg\n0.068241 0.136482 0.829622 Mg\n0.068240 0.931759 0.829623 Mg\n0.863519 0.931760 0.829623 Mg\n0.068094 0.335981 0.832186 Mg\n0.267888 0.335981 0.832186 Mg\n0.664018 0.732113 0.832186 Mg\n0.068094 0.732113 0.832186 Mg\n0.267889 0.931906 0.832186 Mg\n0.664019 0.931907 0.832186 Mg\n0.267190 0.534379 0.832589 Mg\n0.465620 0.732809 0.832589 Mg\n0.267189 0.732809 0.832589 Mg\n0.066700 0.533350 0.832663 Mg\n0.466649 0.533350 0.832663 Mg\n0.466650 0.933301 0.832663 Mg\n0.465463 0.132895 0.833496 Mg\n0.667432 0.132895 0.833496 Mg\n0.465463 0.332568 0.833497 Mg\n0.867105 0.332568 0.833497 Mg\n0.867104 0.534536 0.833496 Mg\n0.667432 0.534536 0.833496 Mg\n0.666667 0.333333 0.833846 Mg\n0.263242 0.131621 0.835584 Mg\n0.868379 0.131622 0.835584 Mg\n0.868379 0.736758 0.835585 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 1.8110491096132746,
"density_atomic": 0.04343509329805489,
"volume": 3453.428751049035,
"volume_molar": 13.864689362298858,
"formula_full": "Pm1 Mg149",
"formula_reduced": "PmMg149",
"formula_anonymous": "AB149",
"energy": -246.87567468,
"energy_per_atom": -1.6458378312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87567468,
"band_gap": 0.1908999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1883916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.546000Z",
"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-1185637",
"created_at": "2022-09-04T14:40:01.787856Z",
"structure_string": "Mg149 Sn1\n1.0\n13.798687 -7.966681 0.000000\n-0.000000 15.933360 -0.000000\n-0.000000 0.000000 15.547934\nMg Sn\n149 1\ndirect\n0.201597 0.000960 -0.000000 Mg\n0.799364 0.000960 -0.000000 Mg\n0.400012 0.200007 -0.000000 Mg\n0.799993 0.200007 -0.000000 Mg\n0.600004 0.200007 -0.000000 Mg\n0.999039 0.200636 -0.000000 Mg\n0.201597 0.200637 -0.000000 Mg\n0.199558 0.399118 -0.000000 Mg\n0.799993 0.399996 -0.000000 Mg\n0.600004 0.399996 -0.000000 Mg\n0.400348 0.400451 -0.000000 Mg\n0.000104 0.400451 -0.000000 Mg\n0.599549 0.599653 -0.000000 Mg\n0.000104 0.599653 -0.000000 Mg\n0.199909 0.599954 -0.000000 Mg\n0.400046 0.599954 -0.000000 Mg\n0.799993 0.599988 -0.000000 Mg\n0.999039 0.798403 -0.000000 Mg\n0.799364 0.798404 -0.000000 Mg\n0.400046 0.800091 -0.000000 Mg\n0.600881 0.800441 -0.000000 Mg\n0.199558 0.800441 -0.000000 Mg\n0.599549 0.999897 -0.000000 Mg\n0.400348 0.999897 -0.000000 Mg\n0.066341 0.332897 0.166259 Mg\n0.266556 0.332897 0.166259 Mg\n0.066341 0.733444 0.166259 Mg\n0.667103 0.733444 0.166259 Mg\n0.667103 0.933659 0.166259 Mg\n0.266556 0.933659 0.166259 Mg\n0.466797 0.133322 0.166421 Mg\n0.666524 0.133322 0.166421 Mg\n0.466797 0.333476 0.166421 Mg\n0.866678 0.333476 0.166421 Mg\n0.666524 0.533203 0.166421 Mg\n0.866678 0.533203 0.166421 Mg\n0.666667 0.333333 0.166603 Mg\n0.266541 0.533081 0.166521 Mg\n0.466919 0.733459 0.166521 Mg\n0.266541 0.733460 0.166521 Mg\n0.466611 0.533389 0.166464 Mg\n0.066777 0.533389 0.166464 Mg\n0.466611 0.933223 0.166464 Mg\n0.866303 0.133697 0.167249 Mg\n0.267395 0.133697 0.167249 Mg\n0.866303 0.732605 0.167249 Mg\n0.066838 0.133676 0.167824 Mg\n0.866324 0.933162 0.167824 Mg\n0.066838 0.933162 0.167824 Mg\n0.199914 0.399827 0.332934 Mg\n0.600173 0.800086 0.332934 Mg\n0.199914 0.800086 0.332934 Mg\n0.399892 0.999994 0.333148 Mg\n0.600102 0.999995 0.333148 Mg\n0.000005 0.399898 0.333148 Mg\n0.399892 0.399898 0.333148 Mg\n0.000005 0.600108 0.333148 Mg\n0.600102 0.600108 0.333148 Mg\n0.600024 0.200047 0.333063 Mg\n0.600024 0.399976 0.333063 Mg\n0.799953 0.399977 0.333063 Mg\n-0.000000 0.000000 0.333517 Mg\n0.400118 0.200059 0.333226 Mg\n0.799940 0.200060 0.333226 Mg\n0.799940 0.599881 0.333226 Mg\n0.200042 0.600022 0.333101 Mg\n0.399978 0.600022 0.333101 Mg\n0.399978 0.799957 0.333101 Mg\n0.199830 0.000062 0.333793 Mg\n0.800232 0.000062 0.333793 Mg\n0.199830 0.199768 0.333793 Mg\n0.999938 0.199768 0.333793 Mg\n0.999938 0.800170 0.333793 Mg\n0.800232 0.800170 0.333793 Mg\n0.066561 0.133121 0.500000 Mg\n0.666495 0.133134 0.500000 Mg\n0.466639 0.133134 0.500000 Mg\n0.866746 0.133254 0.500000 Mg\n0.266508 0.133254 0.500000 Mg\n0.266619 0.333226 0.500000 Mg\n0.066606 0.333227 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466639 0.333505 0.500000 Mg\n0.866866 0.333505 0.500000 Mg\n0.666495 0.533361 0.500000 Mg\n0.866866 0.533361 0.500000 Mg\n0.266507 0.533015 0.500000 Mg\n0.466692 0.533308 0.500000 Mg\n0.066616 0.533308 0.500000 Mg\n0.266507 0.733492 0.500000 Mg\n0.466985 0.733493 0.500000 Mg\n0.866746 0.733492 0.500000 Mg\n0.666774 0.733380 0.500000 Mg\n0.066606 0.733380 0.500000 Mg\n0.466692 0.933384 0.500000 Mg\n0.266619 0.933394 0.500000 Mg\n0.666774 0.933395 0.500000 Mg\n0.066561 0.933439 0.500000 Mg\n0.866879 0.933439 0.500000 Mg\n0.199830 0.000062 0.666208 Mg\n0.800232 0.000062 0.666208 Mg\n0.199830 0.199768 0.666208 Mg\n0.999938 0.199768 0.666208 Mg\n0.999938 0.800170 0.666208 Mg\n0.800232 0.800170 0.666208 Mg\n0.200042 0.600022 0.666900 Mg\n0.399978 0.600022 0.666900 Mg\n0.399978 0.799957 0.666900 Mg\n0.400118 0.200059 0.666775 Mg\n0.799940 0.200060 0.666775 Mg\n0.799940 0.599881 0.666775 Mg\n-0.000000 0.000000 0.666483 Mg\n0.600024 0.200047 0.666937 Mg\n0.600024 0.399976 0.666937 Mg\n0.799953 0.399977 0.666937 Mg\n0.399892 0.999994 0.666852 Mg\n0.600102 0.999995 0.666852 Mg\n0.000005 0.399898 0.666852 Mg\n0.399892 0.399898 0.666852 Mg\n0.000005 0.600108 0.666852 Mg\n0.600102 0.600108 0.666852 Mg\n0.199914 0.399827 0.667066 Mg\n0.600173 0.800086 0.667066 Mg\n0.199914 0.800086 0.667066 Mg\n0.066838 0.133676 0.832176 Mg\n0.866324 0.933162 0.832176 Mg\n0.066838 0.933162 0.832176 Mg\n0.866303 0.133697 0.832751 Mg\n0.267395 0.133697 0.832751 Mg\n0.866303 0.732605 0.832751 Mg\n0.466611 0.533389 0.833535 Mg\n0.066777 0.533389 0.833535 Mg\n0.466611 0.933223 0.833535 Mg\n0.266541 0.533081 0.833479 Mg\n0.466919 0.733459 0.833479 Mg\n0.266541 0.733460 0.833479 Mg\n0.666667 0.333333 0.833397 Mg\n0.466797 0.133322 0.833579 Mg\n0.666524 0.133322 0.833579 Mg\n0.466797 0.333476 0.833579 Mg\n0.866678 0.333476 0.833579 Mg\n0.666524 0.533203 0.833579 Mg\n0.866678 0.533203 0.833579 Mg\n0.066341 0.332897 0.833740 Mg\n0.266556 0.332897 0.833740 Mg\n0.066341 0.733444 0.833740 Mg\n0.667103 0.733444 0.833740 Mg\n0.667103 0.933659 0.833740 Mg\n0.266556 0.933659 0.833740 Mg\n-0.000000 0.000000 -0.000000 Sn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 1.8168575479052917,
"density_atomic": 0.043880689028136056,
"volume": 3418.3601789803442,
"volume_molar": 13.723897444132286,
"formula_full": "Mg149 Sn1",
"formula_reduced": "Mg149Sn",
"formula_anonymous": "AB149",
"energy": -247.01948261,
"energy_per_atom": -1.6467965507333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.01948261,
"band_gap": 0.4155999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.535000Z",
"spacegroup": 187
},
{
"id": "mp-1185513",
"created_at": "2022-09-04T14:44:50.030522Z",
"structure_string": "Hf1 Mg149\n1.0\n13.810303 -7.973386 -0.000000\n0.000000 15.946771 0.000000\n0.000000 -0.000000 15.598717\nHf Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Hf\n0.601437 0.000105 -0.000000 Mg\n0.398667 0.000105 -0.000000 Mg\n0.197327 0.198634 -0.000000 Mg\n0.001307 0.198634 0.000000 Mg\n0.599772 0.199544 0.000000 Mg\n0.799736 0.200264 -0.000000 Mg\n0.400529 0.200265 -0.000000 Mg\n0.398667 0.398563 0.000000 Mg\n0.999895 0.398563 0.000000 Mg\n0.599772 0.400227 -0.000000 Mg\n0.800456 0.400227 -0.000000 Mg\n0.200513 0.401025 0.000000 Mg\n0.799736 0.599471 0.000000 Mg\n0.400021 0.599978 -0.000000 Mg\n0.199956 0.599979 0.000000 Mg\n0.999895 0.601333 0.000000 Mg\n0.601437 0.601333 -0.000000 Mg\n0.598975 0.799488 -0.000000 Mg\n0.200513 0.799488 -0.000000 Mg\n0.400021 0.800044 0.000000 Mg\n0.801367 0.802673 0.000000 Mg\n0.001307 0.802673 0.000000 Mg\n0.801367 0.998693 0.000000 Mg\n0.197327 0.998694 0.000000 Mg\n0.066047 0.132094 0.164727 Mg\n0.867907 0.933953 0.164727 Mg\n0.066047 0.933953 0.164727 Mg\n0.265494 0.132747 0.165376 Mg\n0.867253 0.132747 0.165376 Mg\n0.867253 0.734506 0.165376 Mg\n0.666666 0.333333 0.166184 Mg\n0.465924 0.133045 0.166566 Mg\n0.667120 0.133045 0.166566 Mg\n0.465924 0.332880 0.166566 Mg\n0.866955 0.332880 0.166566 Mg\n0.667120 0.534075 0.166566 Mg\n0.866955 0.534076 0.166566 Mg\n0.066646 0.533323 0.166766 Mg\n0.466677 0.533323 0.166766 Mg\n0.466677 0.933355 0.166766 Mg\n0.266697 0.334278 0.166947 Mg\n0.067580 0.334278 0.166947 Mg\n0.665721 0.733302 0.166947 Mg\n0.067580 0.733303 0.166947 Mg\n0.665721 0.932420 0.166947 Mg\n0.266697 0.932420 0.166947 Mg\n0.266953 0.533906 0.167080 Mg\n0.266953 0.733047 0.167080 Mg\n0.466094 0.733047 0.167080 Mg\n0.199672 0.199899 0.332313 Mg\n0.000228 0.199900 0.332313 Mg\n0.000228 0.800328 0.332313 Mg\n0.800101 0.800329 0.332313 Mg\n0.199672 0.999772 0.332313 Mg\n0.800101 0.999772 0.332313 Mg\n0.599952 0.199904 0.332883 Mg\n0.599952 0.400048 0.332883 Mg\n0.800096 0.400048 0.332883 Mg\n0.800107 0.199893 0.333165 Mg\n0.399787 0.199893 0.333165 Mg\n0.800107 0.600214 0.333165 Mg\n0.600060 0.000101 0.333378 Mg\n0.400042 0.000101 0.333378 Mg\n0.999899 0.399940 0.333378 Mg\n0.400042 0.399940 0.333378 Mg\n0.600060 0.599959 0.333378 Mg\n0.999899 0.599959 0.333378 Mg\n0.400065 0.599934 0.333635 Mg\n0.199869 0.599935 0.333635 Mg\n0.400065 0.800131 0.333635 Mg\n0.200211 0.400421 0.333935 Mg\n0.200211 0.799789 0.333935 Mg\n0.599579 0.799789 0.333935 Mg\n-0.000000 -0.000000 0.334354 Mg\n0.866727 0.133273 0.500000 Mg\n0.266546 0.133273 0.500000 Mg\n0.066758 0.133516 0.500000 Mg\n0.467012 0.134098 0.500000 Mg\n0.667085 0.134098 0.500000 Mg\n0.865902 0.332914 0.500000 Mg\n0.467012 0.332915 0.500000 Mg\n0.266630 0.333091 0.500000 Mg\n0.066460 0.333091 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.667085 0.532988 0.500000 Mg\n0.865902 0.532988 0.500000 Mg\n0.065765 0.532883 0.500000 Mg\n0.467117 0.532883 0.500000 Mg\n0.266567 0.533136 0.500000 Mg\n0.066460 0.733370 0.500000 Mg\n0.666910 0.733370 0.500000 Mg\n0.466864 0.733433 0.500000 Mg\n0.266567 0.733433 0.500000 Mg\n0.866727 0.733454 0.500000 Mg\n0.066758 0.933242 0.500000 Mg\n0.866484 0.933242 0.500000 Mg\n0.266630 0.933540 0.500000 Mg\n0.666910 0.933540 0.500000 Mg\n0.467117 0.934234 0.500000 Mg\n-0.000000 -0.000000 0.665646 Mg\n0.200211 0.400421 0.666066 Mg\n0.200211 0.799789 0.666066 Mg\n0.599579 0.799789 0.666066 Mg\n0.400065 0.599934 0.666365 Mg\n0.199869 0.599935 0.666365 Mg\n0.400065 0.800131 0.666365 Mg\n0.600060 0.000101 0.666622 Mg\n0.400042 0.000101 0.666622 Mg\n0.999899 0.399940 0.666622 Mg\n0.400042 0.399940 0.666622 Mg\n0.600060 0.599959 0.666622 Mg\n0.999899 0.599959 0.666622 Mg\n0.800107 0.199893 0.666835 Mg\n0.399787 0.199893 0.666835 Mg\n0.800107 0.600214 0.666835 Mg\n0.599952 0.199904 0.667117 Mg\n0.599952 0.400048 0.667117 Mg\n0.800096 0.400048 0.667117 Mg\n0.199672 0.199899 0.667686 Mg\n0.000228 0.199900 0.667686 Mg\n0.000228 0.800328 0.667686 Mg\n0.800101 0.800329 0.667686 Mg\n0.199672 0.999772 0.667686 Mg\n0.800101 0.999772 0.667686 Mg\n0.266953 0.533906 0.832920 Mg\n0.266953 0.733047 0.832920 Mg\n0.466094 0.733047 0.832920 Mg\n0.266697 0.334278 0.833053 Mg\n0.067580 0.334278 0.833053 Mg\n0.665721 0.733302 0.833053 Mg\n0.067580 0.733303 0.833053 Mg\n0.665721 0.932420 0.833053 Mg\n0.266697 0.932420 0.833053 Mg\n0.066646 0.533323 0.833235 Mg\n0.466677 0.533323 0.833235 Mg\n0.466677 0.933355 0.833235 Mg\n0.465924 0.133045 0.833435 Mg\n0.667120 0.133045 0.833435 Mg\n0.465924 0.332880 0.833435 Mg\n0.866955 0.332880 0.833435 Mg\n0.667120 0.534075 0.833435 Mg\n0.866955 0.534076 0.833435 Mg\n0.666666 0.333333 0.833816 Mg\n0.265494 0.132747 0.834624 Mg\n0.867253 0.132747 0.834624 Mg\n0.867253 0.734506 0.834624 Mg\n0.066047 0.132094 0.835273 Mg\n0.867907 0.933953 0.835273 Mg\n0.066047 0.933953 0.835273 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg",
"density": 1.8367938706966997,
"density_atomic": 0.043664291258653204,
"volume": 3435.301379597536,
"volume_molar": 13.791912307305703,
"formula_full": "Hf1 Mg149",
"formula_reduced": "HfMg149",
"formula_anonymous": "AB149",
"energy": -251.32008135,
"energy_per_atom": -1.675467209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -251.32008135,
"band_gap": 0.0480999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.5448218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.238000Z",
"spacegroup": 187
},
{
"id": "mp-1185635",
"created_at": "2022-09-04T14:39:32.362716Z",
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"updated_at": "2021-11-28T01:34:25.890000Z",
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{
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"elements": [
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{
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"created_at": "2022-09-04T14:42:21.234821Z",
"structure_string": "Mg149 Ta1\n1.0\n13.805196 -7.970437 -0.000000\n0.000000 15.940875 0.000000\n-0.000000 -0.000000 15.623785\nMg Ta\n149 1\ndirect\n0.805528 -0.000047 -0.000000 Mg\n0.194425 -0.000047 -0.000000 Mg\n0.397974 0.000365 -0.000000 Mg\n0.602392 0.000366 -0.000000 Mg\n0.000047 0.194472 -0.000000 Mg\n0.194425 0.194472 -0.000000 Mg\n0.599764 0.199528 -0.000000 Mg\n0.799952 0.200048 -0.000000 Mg\n0.400095 0.200048 -0.000000 Mg\n0.999635 0.397608 -0.000000 Mg\n0.397974 0.397609 -0.000000 Mg\n0.199653 0.399307 -0.000000 Mg\n0.599764 0.400235 -0.000000 Mg\n0.800472 0.400235 -0.000000 Mg\n0.400112 0.599887 -0.000000 Mg\n0.199775 0.599888 -0.000000 Mg\n0.799952 0.599905 -0.000000 Mg\n0.602392 0.602026 -0.000000 Mg\n0.999635 0.602026 -0.000000 Mg\n0.400112 0.800224 -0.000000 Mg\n0.600693 0.800347 -0.000000 Mg\n0.199653 0.800347 -0.000000 Mg\n0.805528 0.805575 -0.000000 Mg\n0.000047 0.805575 -0.000000 Mg\n0.064937 0.129875 0.160791 Mg\n0.064937 0.935063 0.160791 Mg\n0.870126 0.935063 0.160791 Mg\n0.267284 0.133643 0.165731 Mg\n0.866357 0.133643 0.165731 Mg\n0.866357 0.732715 0.165731 Mg\n0.066720 0.533360 0.166291 Mg\n0.466640 0.533360 0.166291 Mg\n0.466640 0.933280 0.166291 Mg\n0.067169 0.333198 0.166276 Mg\n0.266031 0.333199 0.166276 Mg\n0.067169 0.733970 0.166276 Mg\n0.666802 0.733970 0.166276 Mg\n0.666802 0.932832 0.166276 Mg\n0.266031 0.932832 0.166276 Mg\n0.666667 0.333333 0.166139 Mg\n0.666865 0.133370 0.166648 Mg\n0.466505 0.133370 0.166648 Mg\n0.466505 0.333135 0.166648 Mg\n0.866630 0.333136 0.166648 Mg\n0.866630 0.533495 0.166648 Mg\n0.666865 0.533495 0.166648 Mg\n0.266789 0.533579 0.166537 Mg\n0.466421 0.733211 0.166537 Mg\n0.266789 0.733211 0.166537 Mg\n0.000308 0.199469 0.331489 Mg\n0.199161 0.199470 0.331489 Mg\n0.000308 0.800839 0.331489 Mg\n0.800531 0.800839 0.331489 Mg\n0.800531 0.999691 0.331489 Mg\n0.199161 0.999691 0.331489 Mg\n0.399597 0.999919 0.332865 Mg\n0.600322 0.999919 0.332865 Mg\n0.000081 0.399678 0.332865 Mg\n0.399597 0.399678 0.332865 Mg\n0.000081 0.600403 0.332865 Mg\n0.600322 0.600403 0.332865 Mg\n0.599839 0.199680 0.333010 Mg\n0.800320 0.400161 0.333010 Mg\n0.599839 0.400161 0.333010 Mg\n-0.000000 0.000000 0.333858 Mg\n0.399867 0.199933 0.333446 Mg\n0.800067 0.199933 0.333446 Mg\n0.800067 0.600133 0.333446 Mg\n0.200132 0.400263 0.333575 Mg\n0.599737 0.799868 0.333575 Mg\n0.200132 0.799868 0.333575 Mg\n0.199870 0.599935 0.333231 Mg\n0.400066 0.599935 0.333231 Mg\n0.400066 0.800130 0.333231 Mg\n0.266120 0.133061 0.500000 Mg\n0.866939 0.133061 0.500000 Mg\n0.066628 0.133256 0.500000 Mg\n0.667091 0.133887 0.500000 Mg\n0.466796 0.133888 0.500000 Mg\n0.266407 0.332672 0.500000 Mg\n0.066263 0.332672 0.500000 Mg\n0.866112 0.332908 0.500000 Mg\n0.466796 0.332909 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266358 0.532715 0.500000 Mg\n0.467369 0.532631 0.500000 Mg\n0.065263 0.532631 0.500000 Mg\n0.667091 0.533204 0.500000 Mg\n0.866112 0.533204 0.500000 Mg\n0.066263 0.733592 0.500000 Mg\n0.667329 0.733593 0.500000 Mg\n0.266358 0.733641 0.500000 Mg\n0.467285 0.733642 0.500000 Mg\n0.866939 0.733879 0.500000 Mg\n0.866744 0.933372 0.500000 Mg\n0.066628 0.933372 0.500000 Mg\n0.266407 0.933737 0.500000 Mg\n0.667329 0.933737 0.500000 Mg\n0.467369 0.934737 0.500000 Mg\n0.199870 0.599935 0.666769 Mg\n0.400066 0.599935 0.666769 Mg\n0.400066 0.800130 0.666769 Mg\n0.200132 0.400263 0.666425 Mg\n0.599737 0.799868 0.666425 Mg\n0.200132 0.799868 0.666425 Mg\n0.399867 0.199933 0.666554 Mg\n0.800067 0.199933 0.666554 Mg\n0.800067 0.600133 0.666554 Mg\n-0.000000 0.000000 0.666142 Mg\n0.599839 0.199680 0.666991 Mg\n0.800320 0.400161 0.666991 Mg\n0.599839 0.400161 0.666991 Mg\n0.399597 0.999919 0.667134 Mg\n0.600322 0.999919 0.667134 Mg\n0.000081 0.399678 0.667134 Mg\n0.399597 0.399678 0.667134 Mg\n0.000081 0.600403 0.667134 Mg\n0.600322 0.600403 0.667134 Mg\n0.000308 0.199469 0.668511 Mg\n0.199161 0.199470 0.668511 Mg\n0.000308 0.800839 0.668511 Mg\n0.800531 0.800839 0.668511 Mg\n0.800531 0.999691 0.668511 Mg\n0.199161 0.999691 0.668511 Mg\n0.266789 0.533579 0.833463 Mg\n0.466421 0.733211 0.833463 Mg\n0.266789 0.733211 0.833463 Mg\n0.666865 0.133370 0.833352 Mg\n0.466505 0.133370 0.833352 Mg\n0.466505 0.333135 0.833352 Mg\n0.866630 0.333136 0.833352 Mg\n0.866630 0.533495 0.833352 Mg\n0.666865 0.533495 0.833352 Mg\n0.666667 0.333333 0.833862 Mg\n0.067169 0.333198 0.833724 Mg\n0.266031 0.333199 0.833724 Mg\n0.067169 0.733970 0.833724 Mg\n0.666802 0.733970 0.833724 Mg\n0.666802 0.932832 0.833724 Mg\n0.266031 0.932832 0.833724 Mg\n0.066720 0.533360 0.833709 Mg\n0.466640 0.533360 0.833709 Mg\n0.466640 0.933280 0.833709 Mg\n0.267284 0.133643 0.834269 Mg\n0.866357 0.133643 0.834269 Mg\n0.866357 0.732715 0.834269 Mg\n0.064937 0.129875 0.839209 Mg\n0.064937 0.935063 0.839209 Mg\n0.870126 0.935063 0.839209 Mg\n-0.000000 0.000000 -0.000000 Ta\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ta"
],
"chemical_system": "Mg-Ta",
"density": 1.8363907576627543,
"density_atomic": 0.04362648989402922,
"volume": 3438.277990375962,
"volume_molar": 13.803862686702645,
"formula_full": "Mg149 Ta1",
"formula_reduced": "Mg149Ta",
"formula_anonymous": "AB149",
"energy": -252.31302837,
"energy_per_atom": -1.6820868558000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.31302837,
"band_gap": 0.2381999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1665889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.172000Z",
"spacegroup": 187
},
{
"id": "mp-1185599",
"created_at": "2022-09-04T14:44:00.570345Z",
"structure_string": "Mg149 Ni1\n1.0\n13.774543 -7.952739 0.000000\n0.000000 15.905478 -0.000000\n0.000000 -0.000000 15.637173\nMg Ni\n149 1\ndirect\n0.601934 0.000143 -0.000000 Mg\n0.398208 0.000144 -0.000000 Mg\n0.809640 0.001727 -0.000000 Mg\n0.192089 0.001728 -0.000000 Mg\n0.192089 0.190360 -0.000000 Mg\n0.998273 0.190361 -0.000000 Mg\n0.801075 0.198925 -0.000000 Mg\n0.397849 0.198925 -0.000000 Mg\n0.599748 0.199497 -0.000000 Mg\n0.198382 0.396764 -0.000000 Mg\n0.999856 0.398065 -0.000000 Mg\n0.398208 0.398065 -0.000000 Mg\n0.800502 0.400252 -0.000000 Mg\n0.599748 0.400252 -0.000000 Mg\n0.199695 0.599847 -0.000000 Mg\n0.400153 0.599847 -0.000000 Mg\n0.999856 0.601791 -0.000000 Mg\n0.601934 0.601791 -0.000000 Mg\n0.801075 0.602152 -0.000000 Mg\n0.400153 0.800305 -0.000000 Mg\n0.198382 0.801618 -0.000000 Mg\n0.603236 0.801618 -0.000000 Mg\n0.998273 0.807911 -0.000000 Mg\n0.809640 0.807911 -0.000000 Mg\n0.063782 0.127563 0.158790 Mg\n0.063782 0.936218 0.158790 Mg\n0.872436 0.936218 0.158790 Mg\n0.065902 0.330854 0.165425 Mg\n0.264953 0.330855 0.165425 Mg\n0.669146 0.735048 0.165425 Mg\n0.065902 0.735048 0.165425 Mg\n0.669146 0.934098 0.165425 Mg\n0.264953 0.934099 0.165425 Mg\n0.466765 0.533235 0.166039 Mg\n0.066471 0.533235 0.166039 Mg\n0.466765 0.933529 0.166039 Mg\n0.266220 0.532440 0.165962 Mg\n0.266220 0.733780 0.165962 Mg\n0.467561 0.733780 0.165962 Mg\n0.467141 0.133636 0.166588 Mg\n0.666495 0.133636 0.166588 Mg\n0.467141 0.333505 0.166588 Mg\n0.866364 0.333505 0.166588 Mg\n0.666495 0.532859 0.166588 Mg\n0.866364 0.532859 0.166588 Mg\n0.666666 0.333333 0.166623 Mg\n0.865997 0.134003 0.167100 Mg\n0.268006 0.134003 0.167100 Mg\n0.865997 0.731993 0.167100 Mg\n-0.000000 0.000000 0.331092 Mg\n0.198692 0.199048 0.331652 Mg\n0.000356 0.199049 0.331652 Mg\n0.000356 0.801308 0.331652 Mg\n0.800952 0.801308 0.331652 Mg\n0.198692 0.999643 0.331652 Mg\n0.800952 0.999644 0.331652 Mg\n0.000235 0.399639 0.332697 Mg\n0.399405 0.399640 0.332697 Mg\n0.600360 0.600594 0.332697 Mg\n0.000235 0.600595 0.332697 Mg\n0.399405 0.999765 0.332697 Mg\n0.600360 0.999765 0.332697 Mg\n0.199877 0.399752 0.332805 Mg\n0.199877 0.800123 0.332805 Mg\n0.600247 0.800123 0.332805 Mg\n0.200005 0.600002 0.333033 Mg\n0.399998 0.600003 0.333033 Mg\n0.399998 0.799995 0.333033 Mg\n0.599804 0.199607 0.333401 Mg\n0.800392 0.400197 0.333401 Mg\n0.599804 0.400197 0.333401 Mg\n0.800168 0.199832 0.333588 Mg\n0.399665 0.199832 0.333588 Mg\n0.800168 0.600335 0.333588 Mg\n0.066560 0.133121 0.500000 Mg\n0.866937 0.133063 0.500000 Mg\n0.266126 0.133063 0.500000 Mg\n0.466688 0.133272 0.500000 Mg\n0.666583 0.133273 0.500000 Mg\n0.266323 0.332671 0.500000 Mg\n0.066349 0.332671 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866728 0.333417 0.500000 Mg\n0.466688 0.333417 0.500000 Mg\n0.266452 0.532903 0.500000 Mg\n0.066443 0.533222 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.666583 0.533312 0.500000 Mg\n0.866728 0.533312 0.500000 Mg\n0.266452 0.733548 0.500000 Mg\n0.467097 0.733548 0.500000 Mg\n0.066349 0.733677 0.500000 Mg\n0.667329 0.733677 0.500000 Mg\n0.866937 0.733874 0.500000 Mg\n0.466778 0.933556 0.500000 Mg\n0.866879 0.933440 0.500000 Mg\n0.066560 0.933440 0.500000 Mg\n0.266323 0.933651 0.500000 Mg\n0.667329 0.933651 0.500000 Mg\n0.800168 0.199832 0.666411 Mg\n0.399665 0.199832 0.666411 Mg\n0.800168 0.600335 0.666411 Mg\n0.599804 0.199607 0.666598 Mg\n0.800392 0.400197 0.666598 Mg\n0.599804 0.400197 0.666598 Mg\n0.200005 0.600002 0.666966 Mg\n0.399998 0.600003 0.666966 Mg\n0.399998 0.799995 0.666966 Mg\n0.199877 0.399752 0.667195 Mg\n0.199877 0.800123 0.667195 Mg\n0.600247 0.800123 0.667195 Mg\n0.000235 0.399639 0.667303 Mg\n0.399405 0.399640 0.667303 Mg\n0.600360 0.600594 0.667303 Mg\n0.000235 0.600595 0.667303 Mg\n0.399405 0.999765 0.667303 Mg\n0.600360 0.999765 0.667303 Mg\n0.198692 0.199048 0.668348 Mg\n0.000356 0.199049 0.668348 Mg\n0.000356 0.801308 0.668348 Mg\n0.800952 0.801308 0.668348 Mg\n0.198692 0.999643 0.668348 Mg\n0.800952 0.999644 0.668348 Mg\n-0.000000 0.000000 0.668908 Mg\n0.865997 0.134003 0.832900 Mg\n0.268006 0.134003 0.832900 Mg\n0.865997 0.731993 0.832900 Mg\n0.666666 0.333333 0.833377 Mg\n0.467141 0.133636 0.833412 Mg\n0.666495 0.133636 0.833412 Mg\n0.467141 0.333505 0.833412 Mg\n0.866364 0.333505 0.833412 Mg\n0.666495 0.532859 0.833412 Mg\n0.866364 0.532859 0.833412 Mg\n0.266220 0.532440 0.834037 Mg\n0.266220 0.733780 0.834037 Mg\n0.467561 0.733780 0.834037 Mg\n0.466765 0.533235 0.833961 Mg\n0.066471 0.533235 0.833961 Mg\n0.466765 0.933529 0.833961 Mg\n0.065902 0.330854 0.834575 Mg\n0.264953 0.330855 0.834575 Mg\n0.669146 0.735048 0.834575 Mg\n0.065902 0.735048 0.834575 Mg\n0.669146 0.934098 0.834575 Mg\n0.264953 0.934099 0.834575 Mg\n0.063782 0.127563 0.841210 Mg\n0.063782 0.936218 0.841210 Mg\n0.872436 0.936218 0.841210 Mg\n-0.000000 0.000000 -0.000000 Ni\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni",
"density": 1.7837380791851842,
"density_atomic": 0.043783360683679926,
"volume": 3425.959032329647,
"volume_molar": 13.754405020455016,
"formula_full": "Mg149 Ni1",
"formula_reduced": "Mg149Ni",
"formula_anonymous": "AB149",
"energy": -247.88104597,
"energy_per_atom": -1.6525403064666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -247.88104597,
"band_gap": 0.0143999999999997,
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"is_magnetic": false,
"total_magnetization": 0.0010862,
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"updated_at": "2021-11-28T01:36:27.077000Z",
"spacegroup": 187
},
{
"id": "mp-1185556",
"created_at": "2022-09-04T14:44:21.549985Z",
"structure_string": "Mg149 H1\n1.0\n13.810616 -7.973567 0.000000\n0.000000 15.947135 -0.000000\n0.000000 0.000000 15.645156\nMg H\n149 1\ndirect\n0.804267 0.000787 -0.000000 Mg\n0.196520 0.000787 -0.000000 Mg\n0.196520 0.195732 -0.000000 Mg\n0.999213 0.195733 -0.000000 Mg\n0.399072 0.199536 -0.000000 Mg\n0.800464 0.199536 -0.000000 Mg\n0.599948 0.199896 -0.000000 Mg\n0.199351 0.398703 -0.000000 Mg\n0.000242 0.399642 -0.000000 Mg\n0.399400 0.399643 -0.000000 Mg\n0.800104 0.400052 -0.000000 Mg\n0.599948 0.400052 -0.000000 Mg\n0.200181 0.600090 -0.000000 Mg\n0.399909 0.600090 -0.000000 Mg\n0.000242 0.600599 -0.000000 Mg\n0.600357 0.600600 -0.000000 Mg\n0.800464 0.600929 -0.000000 Mg\n0.399909 0.799819 -0.000000 Mg\n0.601298 0.800649 -0.000000 Mg\n0.199351 0.800649 -0.000000 Mg\n0.804267 0.803480 -0.000000 Mg\n0.999213 0.803481 -0.000000 Mg\n0.600357 0.999757 -0.000000 Mg\n0.399400 0.999757 -0.000000 Mg\n0.065095 0.130188 0.162793 Mg\n0.065095 0.934905 0.162793 Mg\n0.869812 0.934905 0.162793 Mg\n0.265834 0.332446 0.166151 Mg\n0.066612 0.332446 0.166151 Mg\n0.066612 0.734165 0.166151 Mg\n0.667554 0.734165 0.166151 Mg\n0.667554 0.933388 0.166151 Mg\n0.265834 0.933388 0.166151 Mg\n0.666667 0.333333 0.166378 Mg\n0.666899 0.133117 0.166402 Mg\n0.466218 0.133118 0.166402 Mg\n0.866882 0.333100 0.166402 Mg\n0.466218 0.333101 0.166402 Mg\n0.866882 0.533782 0.166402 Mg\n0.666899 0.533782 0.166402 Mg\n0.867100 0.132900 0.166443 Mg\n0.265799 0.132900 0.166443 Mg\n0.867100 0.734201 0.166443 Mg\n0.266442 0.532883 0.166451 Mg\n0.467117 0.733558 0.166451 Mg\n0.266442 0.733559 0.166451 Mg\n0.066659 0.533330 0.166637 Mg\n0.466670 0.533330 0.166637 Mg\n0.466670 0.933340 0.166637 Mg\n0.000000 -0.000000 0.330882 Mg\n0.199526 0.999697 0.332946 Mg\n0.800172 0.999698 0.332946 Mg\n0.000303 0.199829 0.332946 Mg\n0.199526 0.199829 0.332946 Mg\n0.800172 0.800474 0.332946 Mg\n0.000303 0.800474 0.332946 Mg\n0.599994 0.199988 0.333043 Mg\n0.800012 0.400006 0.333043 Mg\n0.599994 0.400007 0.333043 Mg\n0.800203 0.199797 0.333086 Mg\n0.399595 0.199797 0.333086 Mg\n0.800203 0.600405 0.333086 Mg\n0.399923 0.999958 0.333240 Mg\n0.600036 0.999958 0.333240 Mg\n0.000042 0.399964 0.333240 Mg\n0.399923 0.399965 0.333240 Mg\n0.000042 0.600077 0.333240 Mg\n0.600036 0.600077 0.333240 Mg\n0.200002 0.400003 0.333149 Mg\n0.599997 0.799998 0.333149 Mg\n0.200002 0.799999 0.333149 Mg\n0.200035 0.600017 0.333424 Mg\n0.399982 0.600017 0.333424 Mg\n0.399982 0.799965 0.333424 Mg\n0.066413 0.132825 0.500000 Mg\n0.266613 0.133307 0.500000 Mg\n0.866693 0.133307 0.500000 Mg\n0.666701 0.133620 0.500000 Mg\n0.466919 0.133620 0.500000 Mg\n0.066553 0.333128 0.500000 Mg\n0.266575 0.333128 0.500000 Mg\n0.866379 0.333298 0.500000 Mg\n0.466919 0.333298 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666701 0.533081 0.500000 Mg\n0.866379 0.533081 0.500000 Mg\n0.066441 0.533221 0.500000 Mg\n0.466779 0.533221 0.500000 Mg\n0.266546 0.533093 0.500000 Mg\n0.866693 0.733387 0.500000 Mg\n0.066553 0.733424 0.500000 Mg\n0.666871 0.733425 0.500000 Mg\n0.466907 0.733454 0.500000 Mg\n0.266546 0.733454 0.500000 Mg\n0.666871 0.933446 0.500000 Mg\n0.266575 0.933446 0.500000 Mg\n0.867175 0.933587 0.500000 Mg\n0.066413 0.933587 0.500000 Mg\n0.466779 0.933559 0.500000 Mg\n0.200035 0.600017 0.666576 Mg\n0.399982 0.600017 0.666576 Mg\n0.399982 0.799965 0.666576 Mg\n0.200002 0.400003 0.666852 Mg\n0.599997 0.799998 0.666852 Mg\n0.200002 0.799999 0.666852 Mg\n0.399923 0.999958 0.666760 Mg\n0.600036 0.999958 0.666760 Mg\n0.000042 0.399964 0.666760 Mg\n0.399923 0.399965 0.666760 Mg\n0.000042 0.600077 0.666760 Mg\n0.600036 0.600077 0.666760 Mg\n0.800203 0.199797 0.666914 Mg\n0.399595 0.199797 0.666914 Mg\n0.800203 0.600405 0.666914 Mg\n0.599994 0.199988 0.666956 Mg\n0.800012 0.400006 0.666956 Mg\n0.599994 0.400007 0.666956 Mg\n0.199526 0.999697 0.667054 Mg\n0.800172 0.999698 0.667054 Mg\n0.000303 0.199829 0.667054 Mg\n0.199526 0.199829 0.667054 Mg\n0.800172 0.800474 0.667054 Mg\n0.000303 0.800474 0.667054 Mg\n0.000000 -0.000000 0.669118 Mg\n0.066659 0.533330 0.833363 Mg\n0.466670 0.533330 0.833363 Mg\n0.466670 0.933340 0.833363 Mg\n0.266442 0.532883 0.833549 Mg\n0.467117 0.733558 0.833549 Mg\n0.266442 0.733559 0.833549 Mg\n0.867100 0.132900 0.833557 Mg\n0.265799 0.132900 0.833557 Mg\n0.867100 0.734201 0.833557 Mg\n0.666899 0.133117 0.833598 Mg\n0.466218 0.133118 0.833598 Mg\n0.866882 0.333100 0.833598 Mg\n0.466218 0.333101 0.833598 Mg\n0.866882 0.533782 0.833598 Mg\n0.666899 0.533782 0.833598 Mg\n0.666667 0.333333 0.833622 Mg\n0.265834 0.332446 0.833849 Mg\n0.066612 0.332446 0.833849 Mg\n0.066612 0.734165 0.833849 Mg\n0.667554 0.734165 0.833849 Mg\n0.667554 0.933388 0.833849 Mg\n0.265834 0.933388 0.833849 Mg\n0.065095 0.130188 0.837207 Mg\n0.065095 0.934905 0.837207 Mg\n0.869812 0.934905 0.837207 Mg\n0.000000 -0.000000 -0.000000 H\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"H"
],
"chemical_system": "H-Mg",
"density": 1.745726606305597,
"density_atomic": 0.04353270365169663,
"volume": 3445.6853679510423,
"volume_molar": 13.833601533649048,
"formula_full": "Mg149 H1",
"formula_reduced": "Mg149H",
"formula_anonymous": "AB149",
"energy": -244.07139858,
"energy_per_atom": -1.6271426572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.89239858,
"band_gap": 0.0423,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0174215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.232000Z",
"spacegroup": 187
},
{
"id": "mp-1188082",
"created_at": "2022-09-04T14:42:50.507397Z",
"structure_string": "Y1 Mg149\n1.0\n13.832188 -7.986022 -0.000000\n-0.000000 15.972043 0.000000\n0.000000 -0.000000 15.606670\nY Mg\n1 149\ndirect\n0.000000 -0.000000 0.000000 Y\n0.600035 0.200069 0.000000 Mg\n0.799431 0.200569 0.000000 Mg\n0.401138 0.200569 0.000000 Mg\n0.002875 0.204800 0.000000 Mg\n0.201925 0.204800 0.000000 Mg\n0.000132 0.400133 0.000000 Mg\n0.400002 0.400133 0.000000 Mg\n0.799931 0.399965 0.000000 Mg\n0.600035 0.399965 0.000000 Mg\n0.201543 0.403087 0.000000 Mg\n0.799431 0.598861 0.000000 Mg\n0.000132 0.599998 0.000000 Mg\n0.599867 0.599998 0.000000 Mg\n0.200463 0.600231 0.000000 Mg\n0.399769 0.600231 0.000000 Mg\n0.201543 0.798457 0.000000 Mg\n0.596913 0.798457 0.000000 Mg\n0.795200 0.798075 0.000000 Mg\n0.002875 0.798075 0.000000 Mg\n0.399769 0.799537 0.000000 Mg\n0.201925 0.997125 0.000000 Mg\n0.795200 0.997126 0.000000 Mg\n0.599867 0.999869 0.000000 Mg\n0.400002 0.999869 0.000000 Mg\n0.868030 0.131970 0.164720 Mg\n0.263941 0.131970 0.164720 Mg\n0.868030 0.736059 0.164720 Mg\n0.666667 0.333333 0.166154 Mg\n0.667335 0.132970 0.166526 Mg\n0.465635 0.132971 0.166526 Mg\n0.465635 0.332664 0.166526 Mg\n0.867030 0.332665 0.166526 Mg\n0.867030 0.534365 0.166526 Mg\n0.667335 0.534365 0.166526 Mg\n0.466653 0.533347 0.167236 Mg\n0.066694 0.533347 0.167236 Mg\n0.466653 0.933306 0.167236 Mg\n0.267139 0.534278 0.167366 Mg\n0.267139 0.732861 0.167366 Mg\n0.465722 0.732861 0.167366 Mg\n0.067971 0.335583 0.167677 Mg\n0.267611 0.335583 0.167677 Mg\n0.067971 0.732389 0.167677 Mg\n0.664417 0.732389 0.167677 Mg\n0.664417 0.932029 0.167677 Mg\n0.267611 0.932029 0.167677 Mg\n0.067880 0.135759 0.169504 Mg\n0.864241 0.932121 0.169504 Mg\n0.067880 0.932121 0.169504 Mg\n0.399766 0.199883 0.332843 Mg\n0.800117 0.199883 0.332843 Mg\n0.800117 0.600234 0.332843 Mg\n0.600000 0.199999 0.332803 Mg\n0.800000 0.400000 0.332803 Mg\n0.600000 0.400000 0.332803 Mg\n0.200556 0.000019 0.333458 Mg\n0.799463 0.000019 0.333458 Mg\n0.999981 0.200537 0.333458 Mg\n0.200556 0.200538 0.333458 Mg\n0.799463 0.799443 0.333458 Mg\n0.999981 0.799444 0.333458 Mg\n0.400455 0.000190 0.333747 Mg\n0.599737 0.000191 0.333747 Mg\n0.999809 0.400263 0.333747 Mg\n0.400455 0.400263 0.333747 Mg\n0.599737 0.599545 0.333747 Mg\n0.999809 0.599546 0.333747 Mg\n0.400064 0.599936 0.333708 Mg\n0.199871 0.599936 0.333708 Mg\n0.400064 0.800129 0.333708 Mg\n0.200234 0.400467 0.334140 Mg\n0.599533 0.799767 0.334140 Mg\n0.200234 0.799767 0.334140 Mg\n0.000000 -0.000000 0.334692 Mg\n0.866442 0.133558 0.500000 Mg\n0.267116 0.133558 0.500000 Mg\n0.066803 0.133607 0.500000 Mg\n0.467018 0.134120 0.500000 Mg\n0.667101 0.134120 0.500000 Mg\n0.467018 0.332899 0.500000 Mg\n0.865880 0.332899 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066813 0.333594 0.500000 Mg\n0.266781 0.333594 0.500000 Mg\n0.667101 0.532981 0.500000 Mg\n0.865880 0.532982 0.500000 Mg\n0.466937 0.533063 0.500000 Mg\n0.066126 0.533063 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866442 0.732885 0.500000 Mg\n0.666406 0.733219 0.500000 Mg\n0.066813 0.733219 0.500000 Mg\n0.466461 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066803 0.933197 0.500000 Mg\n0.866393 0.933197 0.500000 Mg\n0.666406 0.933187 0.500000 Mg\n0.266781 0.933187 0.500000 Mg\n0.466937 0.933874 0.500000 Mg\n0.000000 -0.000000 0.665308 Mg\n0.200234 0.400467 0.665860 Mg\n0.599533 0.799767 0.665860 Mg\n0.200234 0.799767 0.665860 Mg\n0.400064 0.599936 0.666291 Mg\n0.199871 0.599936 0.666291 Mg\n0.400064 0.800129 0.666291 Mg\n0.400455 0.000190 0.666253 Mg\n0.599737 0.000191 0.666253 Mg\n0.999809 0.400263 0.666253 Mg\n0.400455 0.400263 0.666253 Mg\n0.599737 0.599545 0.666253 Mg\n0.999809 0.599546 0.666253 Mg\n0.200556 0.000019 0.666542 Mg\n0.799463 0.000019 0.666542 Mg\n0.999981 0.200537 0.666542 Mg\n0.200556 0.200538 0.666542 Mg\n0.799463 0.799443 0.666542 Mg\n0.999981 0.799444 0.666542 Mg\n0.600000 0.199999 0.667196 Mg\n0.800000 0.400000 0.667196 Mg\n0.600000 0.400000 0.667196 Mg\n0.399766 0.199883 0.667157 Mg\n0.800117 0.199883 0.667157 Mg\n0.800117 0.600234 0.667157 Mg\n0.067880 0.135759 0.830496 Mg\n0.864241 0.932121 0.830496 Mg\n0.067880 0.932121 0.830496 Mg\n0.067971 0.335583 0.832323 Mg\n0.267611 0.335583 0.832323 Mg\n0.067971 0.732389 0.832323 Mg\n0.664417 0.732389 0.832323 Mg\n0.664417 0.932029 0.832323 Mg\n0.267611 0.932029 0.832323 Mg\n0.267139 0.534278 0.832634 Mg\n0.267139 0.732861 0.832634 Mg\n0.465722 0.732861 0.832634 Mg\n0.466653 0.533347 0.832764 Mg\n0.066694 0.533347 0.832764 Mg\n0.466653 0.933306 0.832764 Mg\n0.667335 0.132970 0.833474 Mg\n0.465635 0.132971 0.833474 Mg\n0.465635 0.332664 0.833474 Mg\n0.867030 0.332665 0.833474 Mg\n0.867030 0.534365 0.833474 Mg\n0.667335 0.534365 0.833474 Mg\n0.666667 0.333333 0.833846 Mg\n0.868030 0.131970 0.835279 Mg\n0.263941 0.131970 0.835279 Mg\n0.868030 0.736059 0.835279 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 1.7869091582098606,
"density_atomic": 0.04350404684691072,
"volume": 3447.9550954844494,
"volume_molar": 13.842713946111065,
"formula_full": "Y1 Mg149",
"formula_reduced": "YMg149",
"formula_anonymous": "AB149",
"energy": -248.82361606,
"energy_per_atom": -1.6588241070666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.82361606,
"band_gap": 0.2634999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.033000Z",
"spacegroup": 187
}
]
}