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{
"id": "mp-1184449",
"created_at": "2022-09-04T14:47:07.504917Z",
"structure_string": "Ca1 Mg149\n1.0\n13.843078 -7.992309 0.000000\n0.000000 15.984617 0.000000\n0.000000 0.000000 15.656876\nCa Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ca\n0.600147 0.200293 0.000000 Mg\n0.400941 0.200471 0.000000 Mg\n0.799529 0.200471 0.000000 Mg\n0.002493 0.206355 0.000000 Mg\n0.203862 0.206355 0.000000 Mg\n0.600147 0.399853 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.000245 0.401055 0.000000 Mg\n0.400811 0.401056 0.000000 Mg\n0.201567 0.403135 0.000000 Mg\n0.799529 0.599059 0.000000 Mg\n0.000245 0.599189 0.000000 Mg\n0.598945 0.599190 0.000000 Mg\n0.200585 0.600292 0.000000 Mg\n0.399708 0.600293 0.000000 Mg\n0.793645 0.796138 0.000000 Mg\n0.002493 0.796138 0.000000 Mg\n0.596865 0.798433 0.000000 Mg\n0.201567 0.798433 0.000000 Mg\n0.399708 0.799415 0.000000 Mg\n0.793645 0.997506 0.000000 Mg\n0.203862 0.997507 0.000000 Mg\n0.400811 0.999755 0.000000 Mg\n0.598945 0.999755 0.000000 Mg\n0.264252 0.132126 0.165210 Mg\n0.867874 0.132126 0.165210 Mg\n0.867874 0.735748 0.165210 Mg\n0.666666 0.333333 0.166290 Mg\n0.465896 0.133058 0.166573 Mg\n0.667162 0.133058 0.166573 Mg\n0.465896 0.332838 0.166573 Mg\n0.866942 0.332838 0.166573 Mg\n0.667162 0.534104 0.166573 Mg\n0.866942 0.534104 0.166573 Mg\n0.066711 0.533356 0.167352 Mg\n0.466644 0.533356 0.167352 Mg\n0.466644 0.933289 0.167352 Mg\n0.267046 0.534093 0.167368 Mg\n0.465908 0.732954 0.167368 Mg\n0.267046 0.732954 0.167368 Mg\n0.267745 0.335441 0.167734 Mg\n0.067696 0.335442 0.167734 Mg\n0.664559 0.732255 0.167734 Mg\n0.067696 0.732255 0.167734 Mg\n0.267745 0.932305 0.167734 Mg\n0.664559 0.932305 0.167734 Mg\n0.068373 0.136746 0.170771 Mg\n0.863254 0.931627 0.170771 Mg\n0.068373 0.931627 0.170771 Mg\n0.399955 0.199978 0.332902 Mg\n0.800022 0.199979 0.332902 Mg\n0.800022 0.600044 0.332902 Mg\n0.600066 0.200131 0.333038 Mg\n0.799869 0.399934 0.333038 Mg\n0.600066 0.399934 0.333038 Mg\n0.400502 0.000223 0.333797 Mg\n0.599720 0.000223 0.333797 Mg\n0.400502 0.400280 0.333797 Mg\n0.999777 0.400280 0.333797 Mg\n0.999777 0.599497 0.333797 Mg\n0.599720 0.599497 0.333797 Mg\n0.199883 0.599941 0.333813 Mg\n0.400058 0.599941 0.333813 Mg\n0.400058 0.800117 0.333813 Mg\n0.200215 0.400431 0.334018 Mg\n0.599570 0.799785 0.334018 Mg\n0.200215 0.799785 0.334018 Mg\n0.799340 0.000157 0.334008 Mg\n0.200819 0.000158 0.334008 Mg\n0.999842 0.200660 0.334008 Mg\n0.200819 0.200661 0.334008 Mg\n0.999842 0.799181 0.334008 Mg\n0.799340 0.799181 0.334008 Mg\n0.000000 0.000000 0.334249 Mg\n0.066784 0.133568 0.500000 Mg\n0.866410 0.133589 0.500000 Mg\n0.267180 0.133589 0.500000 Mg\n0.466965 0.133962 0.500000 Mg\n0.666997 0.133962 0.500000 Mg\n0.466965 0.333003 0.500000 Mg\n0.866038 0.333003 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266825 0.333731 0.500000 Mg\n0.066906 0.333731 0.500000 Mg\n0.866038 0.533035 0.500000 Mg\n0.666997 0.533035 0.500000 Mg\n0.066519 0.533259 0.500000 Mg\n0.466740 0.533259 0.500000 Mg\n0.266823 0.533647 0.500000 Mg\n0.866410 0.732820 0.500000 Mg\n0.666270 0.733174 0.500000 Mg\n0.066906 0.733175 0.500000 Mg\n0.466353 0.733176 0.500000 Mg\n0.266823 0.733177 0.500000 Mg\n0.266825 0.933095 0.500000 Mg\n0.666270 0.933095 0.500000 Mg\n0.866432 0.933215 0.500000 Mg\n0.066784 0.933216 0.500000 Mg\n0.466740 0.933481 0.500000 Mg\n0.000000 0.000000 0.665751 Mg\n0.799340 0.000157 0.665992 Mg\n0.200819 0.000158 0.665992 Mg\n0.999842 0.200660 0.665992 Mg\n0.200819 0.200661 0.665992 Mg\n0.999842 0.799181 0.665992 Mg\n0.799340 0.799181 0.665992 Mg\n0.200215 0.400431 0.665982 Mg\n0.599570 0.799785 0.665982 Mg\n0.200215 0.799785 0.665982 Mg\n0.199883 0.599941 0.666187 Mg\n0.400058 0.599941 0.666187 Mg\n0.400058 0.800117 0.666187 Mg\n0.400502 0.000223 0.666203 Mg\n0.599720 0.000223 0.666203 Mg\n0.400502 0.400280 0.666203 Mg\n0.999777 0.400280 0.666203 Mg\n0.999777 0.599497 0.666203 Mg\n0.599720 0.599497 0.666203 Mg\n0.600066 0.200131 0.666962 Mg\n0.799869 0.399934 0.666962 Mg\n0.600066 0.399934 0.666962 Mg\n0.399955 0.199978 0.667097 Mg\n0.800022 0.199979 0.667097 Mg\n0.800022 0.600044 0.667097 Mg\n0.068373 0.136746 0.829229 Mg\n0.863254 0.931627 0.829229 Mg\n0.068373 0.931627 0.829229 Mg\n0.267745 0.335441 0.832266 Mg\n0.067696 0.335442 0.832266 Mg\n0.664559 0.732255 0.832266 Mg\n0.067696 0.732255 0.832266 Mg\n0.267745 0.932305 0.832266 Mg\n0.664559 0.932305 0.832266 Mg\n0.267046 0.534093 0.832632 Mg\n0.465908 0.732954 0.832632 Mg\n0.267046 0.732954 0.832632 Mg\n0.066711 0.533356 0.832648 Mg\n0.466644 0.533356 0.832648 Mg\n0.466644 0.933289 0.832648 Mg\n0.465896 0.133058 0.833428 Mg\n0.667162 0.133058 0.833428 Mg\n0.465896 0.332838 0.833428 Mg\n0.866942 0.332838 0.833428 Mg\n0.667162 0.534104 0.833428 Mg\n0.866942 0.534104 0.833428 Mg\n0.666666 0.333333 0.833710 Mg\n0.264252 0.132126 0.834790 Mg\n0.867874 0.132126 0.834790 Mg\n0.867874 0.735748 0.834790 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7549746643420718,
"density_atomic": 0.04329634606646207,
"volume": 3464.4955897604486,
"volume_molar": 13.909120069291088,
"formula_full": "Ca1 Mg149",
"formula_reduced": "CaMg149",
"formula_anonymous": "AB149",
"energy": -244.38903289,
"energy_per_atom": -1.6292602192666668,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.4999000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0009955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.797000Z",
"spacegroup": 187
},
{
"id": "mp-1187791",
"created_at": "2022-09-04T14:47:15.356986Z",
"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
"formula_reduced": "SmMg149",
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"energy": -246.89239843,
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"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
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{
"id": "mp-1185631",
"created_at": "2022-09-04T14:48:00.694078Z",
"structure_string": "Mg149 Sc1\n1.0\n13.807908 -7.972003 0.000000\n0.000000 15.944007 0.000000\n0.000000 0.000000 15.587415\nMg Sc\n149 1\ndirect\n0.600711 0.999991 0.000000 Mg\n0.399281 0.999991 0.000000 Mg\n0.599852 0.199702 0.000000 Mg\n0.001495 0.200645 0.000000 Mg\n0.199151 0.200645 0.000000 Mg\n0.799677 0.200323 0.000000 Mg\n0.400645 0.200323 0.000000 Mg\n0.000009 0.399290 0.000000 Mg\n0.399281 0.399290 0.000000 Mg\n0.800298 0.400149 0.000000 Mg\n0.599852 0.400149 0.000000 Mg\n0.200647 0.401296 0.000000 Mg\n0.799677 0.599355 0.000000 Mg\n0.399942 0.600057 0.000000 Mg\n0.200116 0.600057 0.000000 Mg\n0.600711 0.600720 0.000000 Mg\n0.000009 0.600720 0.000000 Mg\n0.200647 0.799352 0.000000 Mg\n0.598704 0.799352 0.000000 Mg\n0.399942 0.799884 0.000000 Mg\n0.001495 0.800849 0.000000 Mg\n0.799355 0.800849 0.000000 Mg\n0.799355 0.998505 0.000000 Mg\n0.199151 0.998506 0.000000 Mg\n0.265311 0.132656 0.165445 Mg\n0.867344 0.132656 0.165445 Mg\n0.867344 0.734689 0.165445 Mg\n0.066627 0.133253 0.166551 Mg\n0.866746 0.933374 0.166551 Mg\n0.066627 0.933374 0.166551 Mg\n0.666667 0.333333 0.166197 Mg\n0.667103 0.133074 0.166531 Mg\n0.465971 0.133074 0.166531 Mg\n0.465971 0.332897 0.166531 Mg\n0.866926 0.332897 0.166531 Mg\n0.667103 0.534029 0.166531 Mg\n0.866926 0.534029 0.166531 Mg\n0.466698 0.533302 0.166777 Mg\n0.066605 0.533302 0.166777 Mg\n0.466698 0.933396 0.166777 Mg\n0.266916 0.334357 0.167038 Mg\n0.067441 0.334357 0.167038 Mg\n0.665643 0.733084 0.167038 Mg\n0.067441 0.733084 0.167038 Mg\n0.665643 0.932559 0.167038 Mg\n0.266916 0.932559 0.167038 Mg\n0.266899 0.533797 0.167028 Mg\n0.266899 0.733101 0.167028 Mg\n0.466203 0.733101 0.167028 Mg\n0.199898 0.999868 0.332821 Mg\n0.799970 0.999869 0.332821 Mg\n0.000132 0.200030 0.332821 Mg\n0.199898 0.200030 0.332821 Mg\n0.799970 0.800102 0.332821 Mg\n0.000132 0.800102 0.332821 Mg\n0.599948 0.199897 0.332951 Mg\n0.800103 0.400051 0.332951 Mg\n0.599948 0.400051 0.332951 Mg\n0.399694 0.199848 0.333170 Mg\n0.800152 0.199848 0.333170 Mg\n0.800152 0.600306 0.333170 Mg\n0.600011 0.000082 0.333420 Mg\n0.400072 0.000083 0.333420 Mg\n0.999917 0.399989 0.333420 Mg\n0.400072 0.399989 0.333420 Mg\n0.999917 0.599928 0.333420 Mg\n0.600011 0.599929 0.333420 Mg\n0.400068 0.599932 0.333583 Mg\n0.199864 0.599932 0.333583 Mg\n0.400068 0.800135 0.333583 Mg\n0.200142 0.400285 0.333833 Mg\n0.200142 0.799858 0.333833 Mg\n0.599714 0.799858 0.333833 Mg\n0.000000 0.000000 0.334159 Mg\n0.266583 0.133292 0.500000 Mg\n0.866708 0.133292 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.667006 0.133914 0.500000 Mg\n0.466908 0.133914 0.500000 Mg\n0.466908 0.332993 0.500000 Mg\n0.866086 0.332993 0.500000 Mg\n0.066493 0.333089 0.500000 Mg\n0.266596 0.333089 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866086 0.533093 0.500000 Mg\n0.667006 0.533093 0.500000 Mg\n0.466994 0.533006 0.500000 Mg\n0.066011 0.533006 0.500000 Mg\n0.266622 0.533246 0.500000 Mg\n0.066493 0.733404 0.500000 Mg\n0.666911 0.733404 0.500000 Mg\n0.266622 0.733378 0.500000 Mg\n0.466755 0.733378 0.500000 Mg\n0.866708 0.733417 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.866603 0.933301 0.500000 Mg\n0.266596 0.933507 0.500000 Mg\n0.666911 0.933507 0.500000 Mg\n0.466994 0.933989 0.500000 Mg\n0.000000 0.000000 0.665841 Mg\n0.200142 0.400285 0.666168 Mg\n0.200142 0.799858 0.666168 Mg\n0.599714 0.799858 0.666168 Mg\n0.400068 0.599932 0.666417 Mg\n0.199864 0.599932 0.666417 Mg\n0.400068 0.800135 0.666417 Mg\n0.600011 0.000082 0.666580 Mg\n0.400072 0.000083 0.666580 Mg\n0.999917 0.399989 0.666580 Mg\n0.400072 0.399989 0.666580 Mg\n0.999917 0.599928 0.666580 Mg\n0.600011 0.599929 0.666580 Mg\n0.399694 0.199848 0.666830 Mg\n0.800152 0.199848 0.666830 Mg\n0.800152 0.600306 0.666830 Mg\n0.599948 0.199897 0.667048 Mg\n0.800103 0.400051 0.667048 Mg\n0.599948 0.400051 0.667048 Mg\n0.199898 0.999868 0.667179 Mg\n0.799970 0.999869 0.667179 Mg\n0.000132 0.200030 0.667179 Mg\n0.199898 0.200030 0.667179 Mg\n0.799970 0.800102 0.667179 Mg\n0.000132 0.800102 0.667179 Mg\n0.266899 0.533797 0.832972 Mg\n0.266899 0.733101 0.832972 Mg\n0.466203 0.733101 0.832972 Mg\n0.266916 0.334357 0.832962 Mg\n0.067441 0.334357 0.832962 Mg\n0.665643 0.733084 0.832962 Mg\n0.067441 0.733084 0.832962 Mg\n0.665643 0.932559 0.832962 Mg\n0.266916 0.932559 0.832962 Mg\n0.466698 0.533302 0.833223 Mg\n0.066605 0.533302 0.833223 Mg\n0.466698 0.933396 0.833223 Mg\n0.667103 0.133074 0.833469 Mg\n0.465971 0.133074 0.833469 Mg\n0.465971 0.332897 0.833469 Mg\n0.866926 0.332897 0.833469 Mg\n0.667103 0.534029 0.833469 Mg\n0.866926 0.534029 0.833469 Mg\n0.666667 0.333333 0.833803 Mg\n0.066627 0.133253 0.833448 Mg\n0.866746 0.933374 0.833448 Mg\n0.066627 0.933374 0.833448 Mg\n0.265311 0.132656 0.834555 Mg\n0.867344 0.132656 0.834555 Mg\n0.867344 0.734689 0.834555 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 1.7741469558290213,
"density_atomic": 0.043711106438133376,
"volume": 3431.6221258847077,
"volume_molar": 13.777140984805431,
"formula_full": "Mg149 Sc1",
"formula_reduced": "Mg149Sc",
"formula_anonymous": "AB149",
"energy": -248.70402499,
"energy_per_atom": -1.6580268332666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.70402499,
"band_gap": 0.2763999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.103000Z",
"spacegroup": 187
},
{
"id": "mp-1188076",
"created_at": "2022-09-04T14:47:56.824484Z",
"structure_string": "Th1 Mg149\n1.0\n13.811336 -7.973982 -0.000000\n-0.000000 15.947963 0.000000\n0.000000 0.000000 15.606257\nTh Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Th\n0.600055 0.200110 0.000000 Mg\n0.799182 0.200817 0.000000 Mg\n0.401635 0.200817 0.000000 Mg\n0.203317 0.207107 0.000000 Mg\n0.003790 0.207107 0.000000 Mg\n0.799890 0.399945 0.000000 Mg\n0.600055 0.399945 0.000000 Mg\n0.400384 0.400585 0.000000 Mg\n0.000200 0.400586 0.000000 Mg\n0.201945 0.403889 0.000000 Mg\n0.799182 0.598365 0.000000 Mg\n0.599414 0.599615 0.000000 Mg\n0.000200 0.599615 0.000000 Mg\n0.200642 0.600320 0.000000 Mg\n0.399680 0.600321 0.000000 Mg\n0.003790 0.796683 0.000000 Mg\n0.792893 0.796683 0.000000 Mg\n0.596110 0.798055 0.000000 Mg\n0.201945 0.798055 0.000000 Mg\n0.399680 0.799358 0.000000 Mg\n0.203317 0.996210 0.000000 Mg\n0.792893 0.996210 0.000000 Mg\n0.400384 0.999799 0.000000 Mg\n0.599414 0.999799 0.000000 Mg\n0.868677 0.131322 0.163926 Mg\n0.262646 0.131322 0.163926 Mg\n0.868677 0.737354 0.163926 Mg\n0.666666 0.333333 0.166096 Mg\n0.465373 0.132912 0.166486 Mg\n0.667539 0.132912 0.166486 Mg\n0.867088 0.332461 0.166486 Mg\n0.465373 0.332461 0.166486 Mg\n0.667539 0.534627 0.166486 Mg\n0.867088 0.534627 0.166486 Mg\n0.466603 0.533397 0.167310 Mg\n0.066792 0.533397 0.167310 Mg\n0.466603 0.933208 0.167310 Mg\n0.267214 0.534429 0.167386 Mg\n0.465571 0.732785 0.167386 Mg\n0.267214 0.732785 0.167386 Mg\n0.268072 0.336290 0.167922 Mg\n0.068217 0.336290 0.167922 Mg\n0.663710 0.731928 0.167922 Mg\n0.068217 0.731928 0.167922 Mg\n0.268072 0.931782 0.167922 Mg\n0.663710 0.931782 0.167922 Mg\n0.068657 0.137314 0.170813 Mg\n0.862685 0.931343 0.170813 Mg\n0.068657 0.931343 0.170813 Mg\n0.800130 0.199870 0.332681 Mg\n0.399740 0.199870 0.332681 Mg\n0.800130 0.600260 0.332681 Mg\n0.600046 0.200093 0.332864 Mg\n0.600046 0.399953 0.332864 Mg\n0.799907 0.399954 0.332864 Mg\n0.200841 0.000170 0.333628 Mg\n0.799330 0.000170 0.333628 Mg\n0.200841 0.200669 0.333628 Mg\n0.999830 0.200669 0.333628 Mg\n0.799330 0.799159 0.333628 Mg\n0.999830 0.799159 0.333628 Mg\n0.599722 0.000216 0.333739 Mg\n0.400494 0.000216 0.333739 Mg\n0.400494 0.400277 0.333739 Mg\n0.999784 0.400278 0.333739 Mg\n0.599722 0.599506 0.333739 Mg\n0.999784 0.599506 0.333739 Mg\n0.199973 0.599987 0.333888 Mg\n0.400014 0.599987 0.333888 Mg\n0.400014 0.800027 0.333888 Mg\n0.200275 0.400551 0.334227 Mg\n0.200275 0.799724 0.334227 Mg\n0.599449 0.799724 0.334227 Mg\n0.000000 0.000000 0.334667 Mg\n0.267045 0.133522 0.500000 Mg\n0.866478 0.133522 0.500000 Mg\n0.066808 0.133617 0.500000 Mg\n0.667276 0.134392 0.500000 Mg\n0.467116 0.134393 0.500000 Mg\n0.865607 0.332723 0.500000 Mg\n0.467116 0.332724 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266789 0.333617 0.500000 Mg\n0.066827 0.333617 0.500000 Mg\n0.865607 0.532883 0.500000 Mg\n0.667276 0.532884 0.500000 Mg\n0.466995 0.533005 0.500000 Mg\n0.066010 0.533005 0.500000 Mg\n0.266703 0.533407 0.500000 Mg\n0.666383 0.733210 0.500000 Mg\n0.066827 0.733211 0.500000 Mg\n0.866478 0.732955 0.500000 Mg\n0.266703 0.733297 0.500000 Mg\n0.466593 0.733297 0.500000 Mg\n0.866383 0.933192 0.500000 Mg\n0.066808 0.933193 0.500000 Mg\n0.266789 0.933173 0.500000 Mg\n0.666383 0.933173 0.500000 Mg\n0.466995 0.933990 0.500000 Mg\n0.000000 0.000000 0.665333 Mg\n0.200275 0.400551 0.665773 Mg\n0.200275 0.799724 0.665773 Mg\n0.599449 0.799724 0.665773 Mg\n0.199973 0.599987 0.666112 Mg\n0.400014 0.599987 0.666112 Mg\n0.400014 0.800027 0.666112 Mg\n0.599722 0.000216 0.666261 Mg\n0.400494 0.000216 0.666261 Mg\n0.400494 0.400277 0.666261 Mg\n0.999784 0.400278 0.666261 Mg\n0.599722 0.599506 0.666261 Mg\n0.999784 0.599506 0.666261 Mg\n0.200841 0.000170 0.666372 Mg\n0.799330 0.000170 0.666372 Mg\n0.200841 0.200669 0.666372 Mg\n0.999830 0.200669 0.666372 Mg\n0.799330 0.799159 0.666372 Mg\n0.999830 0.799159 0.666372 Mg\n0.600046 0.200093 0.667136 Mg\n0.600046 0.399953 0.667136 Mg\n0.799907 0.399954 0.667136 Mg\n0.800130 0.199870 0.667320 Mg\n0.399740 0.199870 0.667320 Mg\n0.800130 0.600260 0.667320 Mg\n0.068657 0.137314 0.829187 Mg\n0.862685 0.931343 0.829187 Mg\n0.068657 0.931343 0.829187 Mg\n0.268072 0.336290 0.832078 Mg\n0.068217 0.336290 0.832078 Mg\n0.663710 0.731928 0.832078 Mg\n0.068217 0.731928 0.832078 Mg\n0.268072 0.931782 0.832078 Mg\n0.663710 0.931782 0.832078 Mg\n0.267214 0.534429 0.832614 Mg\n0.465571 0.732785 0.832614 Mg\n0.267214 0.732785 0.832614 Mg\n0.466603 0.533397 0.832690 Mg\n0.066792 0.533397 0.832690 Mg\n0.466603 0.933208 0.832690 Mg\n0.465373 0.132912 0.833513 Mg\n0.667539 0.132912 0.833513 Mg\n0.867088 0.332461 0.833513 Mg\n0.465373 0.332461 0.833513 Mg\n0.667539 0.534627 0.833513 Mg\n0.867088 0.534627 0.833513 Mg\n0.666666 0.333333 0.833904 Mg\n0.868677 0.131322 0.836074 Mg\n0.262646 0.131322 0.836074 Mg\n0.868677 0.737354 0.836074 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 1.861499341304372,
"density_atomic": 0.0436366692962297,
"volume": 3437.475921494318,
"volume_molar": 13.800642572232995,
"formula_full": "Th1 Mg149",
"formula_reduced": "ThMg149",
"formula_anonymous": "AB149",
"energy": -248.44725464,
"energy_per_atom": -1.6563150309333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.44725464,
"band_gap": 0.0701999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.7593984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.856000Z",
"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",
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"nelements": 2,
"elements": [
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],
"chemical_system": "H-Mg",
"density": 1.745726606305597,
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"updated_at": "2021-11-28T01:36:32.232000Z",
"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",
"nsites": 150,
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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
},
{
"id": "mp-1185594",
"created_at": "2022-09-04T14:45:42.426730Z",
"structure_string": "Mg149 In1\n1.0\n13.826260 -7.982679 0.000001\n-0.000024 15.965314 -0.000001\n0.000001 -0.000000 15.608602\nMg In\n149 1\ndirect\n0.799820 0.000653 0.000000 Mg\n0.200833 0.000653 -0.000000 Mg\n0.200833 0.200180 -0.000000 Mg\n0.999347 0.200181 0.000000 Mg\n0.800039 0.199960 0.000000 Mg\n0.399920 0.199960 0.000000 Mg\n0.599982 0.199964 0.000000 Mg\n0.199705 0.399410 0.000000 Mg\n0.800036 0.400018 0.000000 Mg\n0.599982 0.400018 0.000000 Mg\n0.000064 0.400230 -0.000000 Mg\n0.400164 0.400229 -0.000000 Mg\n0.000064 0.599835 0.000000 Mg\n0.599771 0.599836 0.000000 Mg\n0.400037 0.599963 -0.000000 Mg\n0.199926 0.599964 0.000000 Mg\n0.800039 0.600080 -0.000000 Mg\n0.999347 0.799165 0.000000 Mg\n0.799820 0.799166 0.000000 Mg\n0.400037 0.800074 -0.000000 Mg\n0.199705 0.800295 0.000000 Mg\n0.600590 0.800295 -0.000000 Mg\n0.400164 0.999936 0.000000 Mg\n0.599771 0.999935 -0.000000 Mg\n0.066434 0.333037 0.166452 Mg\n0.266604 0.333038 0.166453 Mg\n0.066434 0.733396 0.166453 Mg\n0.666963 0.733396 0.166452 Mg\n0.266604 0.933567 0.166453 Mg\n0.666963 0.933566 0.166453 Mg\n0.666531 0.133320 0.166550 Mg\n0.466790 0.133320 0.166550 Mg\n0.466789 0.333469 0.166551 Mg\n0.866680 0.333470 0.166550 Mg\n0.866680 0.533210 0.166551 Mg\n0.666531 0.533211 0.166551 Mg\n0.666665 0.333333 0.166691 Mg\n0.466632 0.533369 0.166599 Mg\n0.066737 0.533369 0.166599 Mg\n0.466632 0.933264 0.166598 Mg\n0.266613 0.533226 0.166678 Mg\n0.266613 0.733387 0.166679 Mg\n0.466774 0.733387 0.166678 Mg\n0.066755 0.133509 0.167307 Mg\n0.866491 0.933246 0.167307 Mg\n0.066755 0.933246 0.167307 Mg\n0.267260 0.133629 0.167158 Mg\n0.866370 0.133630 0.167157 Mg\n0.866370 0.732740 0.167157 Mg\n0.199923 0.399847 0.333158 Mg\n0.600153 0.800077 0.333158 Mg\n0.199923 0.800077 0.333158 Mg\n0.600036 0.200072 0.333195 Mg\n0.600036 0.399964 0.333195 Mg\n0.799927 0.399964 0.333196 Mg\n0.600141 0.000038 0.333238 Mg\n0.399897 0.000038 0.333238 Mg\n0.999961 0.399858 0.333238 Mg\n0.399897 0.399860 0.333239 Mg\n0.600141 0.600102 0.333239 Mg\n0.999961 0.600102 0.333238 Mg\n1.000000 0.000000 0.333401 Mg\n0.799963 0.200037 0.333315 Mg\n0.400074 0.200037 0.333315 Mg\n0.799963 0.599926 0.333314 Mg\n0.399988 0.600012 0.333301 Mg\n0.200023 0.600012 0.333301 Mg\n0.399988 0.799977 0.333301 Mg\n0.800139 0.000035 0.333626 Mg\n0.199897 0.000036 0.333626 Mg\n0.999964 0.199860 0.333625 Mg\n0.199897 0.199861 0.333625 Mg\n0.999964 0.800103 0.333626 Mg\n0.800139 0.800104 0.333626 Mg\n0.066605 0.133209 0.500000 Mg\n0.866700 0.133299 0.500000 Mg\n0.266600 0.133300 0.500000 Mg\n0.466690 0.133241 0.500000 Mg\n0.666551 0.133241 0.500000 Mg\n0.066559 0.333283 0.500000 Mg\n0.266724 0.333283 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466690 0.333450 0.500000 Mg\n0.866759 0.333450 0.500000 Mg\n0.666550 0.533310 0.500000 Mg\n0.866759 0.533310 0.500000 Mg\n0.466721 0.533279 0.500000 Mg\n0.066557 0.533279 0.500000 Mg\n0.266586 0.533172 0.500000 Mg\n0.666717 0.733276 0.500000 Mg\n0.066559 0.733276 0.500000 Mg\n0.866700 0.733400 0.500000 Mg\n0.266586 0.733414 0.500000 Mg\n0.466828 0.733414 0.500000 Mg\n0.066605 0.933396 0.500000 Mg\n0.866791 0.933396 0.500000 Mg\n0.666717 0.933441 0.500000 Mg\n0.266724 0.933441 0.500000 Mg\n0.466721 0.933442 0.500000 Mg\n0.800139 0.000035 0.666374 Mg\n0.199897 0.000036 0.666375 Mg\n0.999964 0.199860 0.666375 Mg\n0.199897 0.199861 0.666374 Mg\n0.999964 0.800103 0.666375 Mg\n0.800139 0.800104 0.666374 Mg\n0.399989 0.600012 0.666698 Mg\n0.200024 0.600012 0.666698 Mg\n0.399988 0.799977 0.666698 Mg\n0.799963 0.200037 0.666686 Mg\n0.400074 0.200037 0.666685 Mg\n0.799963 0.599926 0.666685 Mg\n1.000000 1.000000 0.666599 Mg\n0.600141 0.000038 0.666762 Mg\n0.399898 0.000039 0.666762 Mg\n0.999961 0.399858 0.666762 Mg\n0.399898 0.399860 0.666762 Mg\n0.600141 0.600102 0.666762 Mg\n0.999961 0.600103 0.666762 Mg\n0.600036 0.200072 0.666805 Mg\n0.600036 0.399964 0.666804 Mg\n0.799927 0.399964 0.666804 Mg\n0.199923 0.399847 0.666842 Mg\n0.600153 0.800077 0.666842 Mg\n0.199923 0.800077 0.666842 Mg\n0.267260 0.133630 0.832842 Mg\n0.866370 0.133630 0.832843 Mg\n0.866370 0.732740 0.832843 Mg\n0.066755 0.133509 0.832693 Mg\n0.866491 0.933246 0.832693 Mg\n0.066755 0.933247 0.832693 Mg\n0.266613 0.533226 0.833321 Mg\n0.266613 0.733387 0.833322 Mg\n0.466773 0.733387 0.833322 Mg\n0.466632 0.533369 0.833401 Mg\n0.066737 0.533369 0.833401 Mg\n0.466632 0.933264 0.833401 Mg\n0.666665 0.333333 0.833309 Mg\n0.666531 0.133320 0.833450 Mg\n0.466790 0.133320 0.833451 Mg\n0.466789 0.333469 0.833451 Mg\n0.866680 0.333470 0.833450 Mg\n0.866680 0.533211 0.833450 Mg\n0.666531 0.533211 0.833450 Mg\n0.066434 0.333037 0.833547 Mg\n0.266604 0.333038 0.833548 Mg\n0.066433 0.733396 0.833547 Mg\n0.666963 0.733396 0.833548 Mg\n0.266604 0.933567 0.833547 Mg\n0.666963 0.933567 0.833547 Mg\n0.999999 0.999999 0.000000 In\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 1.800697339059624,
"density_atomic": 0.043535691327358274,
"volume": 3445.448904718287,
"volume_molar": 13.832652190400902,
"formula_full": "Mg149 In1",
"formula_reduced": "Mg149In",
"formula_anonymous": "AB149",
"energy": -245.69420622,
"energy_per_atom": -1.6379613748000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -245.69420622,
"band_gap": 0.5289000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.468000Z",
"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",
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"energy": -247.3030997,
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"energy_uncorrected": -246.80009970000003,
"band_gap": 0.1533000000000002,
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"total_magnetization": 0.0001878,
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"updated_at": "2021-11-28T01:35:36.076000Z",
"spacegroup": 187
},
{
"id": "mp-1100787",
"created_at": "2022-09-04T14:42:07.721628Z",
"structure_string": "Yb1 Mg149\n1.0\n13.855483 -7.999470 0.000000\n-0.000000 15.998940 -0.000000\n-0.000000 0.000000 15.664086\nYb Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Yb\n0.600181 0.200362 0.000000 Mg\n0.401023 0.200511 0.000000 Mg\n0.799489 0.200512 0.000000 Mg\n0.002517 0.206376 0.000000 Mg\n0.203859 0.206376 0.000000 Mg\n0.600181 0.399818 0.000000 Mg\n0.799638 0.399818 0.000000 Mg\n0.000307 0.401238 0.000000 Mg\n0.400931 0.401238 0.000000 Mg\n0.201622 0.403242 0.000000 Mg\n0.799489 0.598977 0.000000 Mg\n0.000307 0.599068 0.000000 Mg\n0.598761 0.599068 0.000000 Mg\n0.399658 0.600341 0.000000 Mg\n0.200684 0.600341 0.000000 Mg\n0.002517 0.796141 0.000000 Mg\n0.793624 0.796141 0.000000 Mg\n0.596759 0.798379 0.000000 Mg\n0.201622 0.798379 0.000000 Mg\n0.399658 0.799316 0.000000 Mg\n0.203859 0.997484 0.000000 Mg\n0.793624 0.997484 0.000000 Mg\n0.400931 0.999693 0.000000 Mg\n0.598761 0.999693 0.000000 Mg\n0.263931 0.131965 0.165036 Mg\n0.868035 0.131965 0.165036 Mg\n0.868035 0.736069 0.165036 Mg\n0.666667 0.333333 0.166201 Mg\n0.465778 0.133033 0.166543 Mg\n0.667254 0.133033 0.166543 Mg\n0.866967 0.332746 0.166543 Mg\n0.465778 0.332746 0.166543 Mg\n0.667254 0.534222 0.166543 Mg\n0.866967 0.534222 0.166543 Mg\n0.466625 0.533374 0.167390 Mg\n0.066750 0.533375 0.167390 Mg\n0.466625 0.933250 0.167390 Mg\n0.267039 0.534080 0.167315 Mg\n0.267039 0.732960 0.167315 Mg\n0.465920 0.732960 0.167315 Mg\n0.267670 0.335455 0.167717 Mg\n0.067786 0.335456 0.167717 Mg\n0.067786 0.732330 0.167717 Mg\n0.664545 0.732330 0.167717 Mg\n0.267670 0.932214 0.167717 Mg\n0.664545 0.932214 0.167717 Mg\n0.068375 0.136751 0.170796 Mg\n0.863250 0.931625 0.170796 Mg\n0.068375 0.931625 0.170796 Mg\n0.800074 0.199926 0.332800 Mg\n0.399852 0.199926 0.332800 Mg\n0.800074 0.600147 0.332800 Mg\n0.600057 0.200114 0.332970 Mg\n0.799885 0.399943 0.332970 Mg\n0.600057 0.399943 0.332970 Mg\n0.599657 0.000228 0.333822 Mg\n0.400571 0.000228 0.333822 Mg\n0.400571 0.400343 0.333822 Mg\n0.999773 0.400343 0.333822 Mg\n0.599657 0.599429 0.333822 Mg\n0.999773 0.599430 0.333822 Mg\n0.400082 0.599918 0.333767 Mg\n0.199838 0.599918 0.333767 Mg\n0.400082 0.800162 0.333767 Mg\n0.200187 0.400375 0.333979 Mg\n0.599626 0.799813 0.333979 Mg\n0.200187 0.799813 0.333979 Mg\n0.799266 0.000170 0.334072 Mg\n0.200904 0.000170 0.334072 Mg\n0.200904 0.200734 0.334072 Mg\n0.999830 0.200734 0.334072 Mg\n0.799266 0.799096 0.334072 Mg\n0.999830 0.799096 0.334072 Mg\n-0.000000 -0.000000 0.334142 Mg\n0.066761 0.133523 0.500000 Mg\n0.267223 0.133611 0.500000 Mg\n0.866388 0.133612 0.500000 Mg\n0.667023 0.133975 0.500000 Mg\n0.466953 0.133975 0.500000 Mg\n0.466953 0.332977 0.500000 Mg\n0.866025 0.332977 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066961 0.333765 0.500000 Mg\n0.266805 0.333766 0.500000 Mg\n0.866025 0.533047 0.500000 Mg\n0.667023 0.533047 0.500000 Mg\n0.466757 0.533243 0.500000 Mg\n0.066487 0.533243 0.500000 Mg\n0.266818 0.533638 0.500000 Mg\n0.866388 0.732777 0.500000 Mg\n0.066961 0.733195 0.500000 Mg\n0.666235 0.733196 0.500000 Mg\n0.466362 0.733181 0.500000 Mg\n0.266818 0.733182 0.500000 Mg\n0.266805 0.933039 0.500000 Mg\n0.666235 0.933040 0.500000 Mg\n0.066761 0.933239 0.500000 Mg\n0.866477 0.933239 0.500000 Mg\n0.466757 0.933513 0.500000 Mg\n-0.000000 -0.000000 0.665858 Mg\n0.799266 0.000170 0.665928 Mg\n0.200904 0.000170 0.665928 Mg\n0.200904 0.200734 0.665928 Mg\n0.999830 0.200734 0.665928 Mg\n0.799266 0.799096 0.665928 Mg\n0.999830 0.799096 0.665928 Mg\n0.200187 0.400375 0.666021 Mg\n0.599626 0.799813 0.666021 Mg\n0.200187 0.799813 0.666021 Mg\n0.400082 0.599918 0.666233 Mg\n0.199838 0.599918 0.666233 Mg\n0.400082 0.800162 0.666233 Mg\n0.599657 0.000228 0.666178 Mg\n0.400571 0.000228 0.666178 Mg\n0.400571 0.400343 0.666178 Mg\n0.999773 0.400343 0.666178 Mg\n0.599657 0.599429 0.666178 Mg\n0.999773 0.599430 0.666178 Mg\n0.600057 0.200114 0.667030 Mg\n0.799885 0.399943 0.667030 Mg\n0.600057 0.399943 0.667030 Mg\n0.800074 0.199926 0.667200 Mg\n0.399852 0.199926 0.667200 Mg\n0.800074 0.600147 0.667200 Mg\n0.068375 0.136751 0.829205 Mg\n0.863250 0.931625 0.829205 Mg\n0.068375 0.931625 0.829205 Mg\n0.267670 0.335455 0.832282 Mg\n0.067786 0.335456 0.832282 Mg\n0.067786 0.732330 0.832282 Mg\n0.664545 0.732330 0.832282 Mg\n0.267670 0.932214 0.832282 Mg\n0.664545 0.932214 0.832282 Mg\n0.267039 0.534080 0.832685 Mg\n0.267039 0.732960 0.832685 Mg\n0.465920 0.732960 0.832685 Mg\n0.466625 0.533374 0.832609 Mg\n0.066750 0.533375 0.832609 Mg\n0.466625 0.933250 0.832609 Mg\n0.465778 0.133033 0.833457 Mg\n0.667254 0.133033 0.833457 Mg\n0.866967 0.332746 0.833457 Mg\n0.465778 0.332746 0.833457 Mg\n0.667254 0.534222 0.833457 Mg\n0.866967 0.534222 0.833457 Mg\n0.666667 0.333333 0.833799 Mg\n0.263931 0.131965 0.834964 Mg\n0.868035 0.131965 0.834964 Mg\n0.868035 0.736069 0.834964 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 1.8146129230426518,
"density_atomic": 0.0431989629076976,
"volume": 3472.305581050687,
"volume_molar": 13.940475313880553,
"formula_full": "Yb1 Mg149",
"formula_reduced": "YbMg149",
"formula_anonymous": "AB149",
"energy": -243.87621506,
"energy_per_atom": -1.6258414337333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.87621506,
"band_gap": 0.4866999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.836000Z",
"spacegroup": 187
},
{
"id": "mp-1185586",
"created_at": "2022-09-04T14:41:11.923449Z",
"structure_string": "Mg149 Be1\n1.0\n13.760530 -7.944650 0.000000\n-0.000000 15.889298 -0.000000\n0.000000 0.000000 15.571817\nMg Be\n149 1\ndirect\n0.194796 0.001186 -0.000000 Mg\n0.806390 0.001186 -0.000000 Mg\n0.998813 0.193610 -0.000000 Mg\n0.194796 0.193610 -0.000000 Mg\n0.800771 0.199229 -0.000000 Mg\n0.398457 0.199229 -0.000000 Mg\n0.599829 0.199658 -0.000000 Mg\n0.198881 0.397762 -0.000000 Mg\n0.398945 0.398973 -0.000000 Mg\n0.000028 0.398973 -0.000000 Mg\n0.800341 0.400171 -0.000000 Mg\n0.599829 0.400171 -0.000000 Mg\n0.400141 0.599859 -0.000000 Mg\n0.199719 0.599859 -0.000000 Mg\n0.000028 0.601055 -0.000000 Mg\n0.601027 0.601055 -0.000000 Mg\n0.800771 0.601544 -0.000000 Mg\n0.400141 0.800281 -0.000000 Mg\n0.198881 0.801120 -0.000000 Mg\n0.602238 0.801120 -0.000000 Mg\n0.998813 0.805203 -0.000000 Mg\n0.806390 0.805203 -0.000000 Mg\n0.601027 0.999972 -0.000000 Mg\n0.398945 0.999972 -0.000000 Mg\n0.064713 0.129424 0.161685 Mg\n0.064713 0.935287 0.161685 Mg\n0.870575 0.935287 0.161685 Mg\n0.265556 0.331634 0.165818 Mg\n0.066078 0.331634 0.165818 Mg\n0.066078 0.734444 0.165818 Mg\n0.668366 0.734444 0.165818 Mg\n0.265556 0.933922 0.165818 Mg\n0.668366 0.933922 0.165818 Mg\n0.266356 0.532712 0.166296 Mg\n0.266356 0.733644 0.166296 Mg\n0.467287 0.733644 0.166296 Mg\n0.466710 0.533290 0.166249 Mg\n0.066580 0.533291 0.166249 Mg\n0.466710 0.933420 0.166249 Mg\n0.466788 0.133370 0.166498 Mg\n0.666581 0.133370 0.166498 Mg\n0.466788 0.333419 0.166498 Mg\n0.866630 0.333419 0.166498 Mg\n0.666581 0.533211 0.166498 Mg\n0.866630 0.533212 0.166498 Mg\n0.666667 0.333333 0.166570 Mg\n0.267470 0.133734 0.167113 Mg\n0.866265 0.133735 0.167113 Mg\n0.866265 0.732530 0.167113 Mg\n0.000000 0.000000 0.331797 Mg\n0.199098 0.999718 0.332545 Mg\n0.800621 0.999719 0.332545 Mg\n0.000281 0.199379 0.332545 Mg\n0.199098 0.199379 0.332545 Mg\n0.800621 0.800902 0.332545 Mg\n0.000281 0.800902 0.332545 Mg\n0.600324 0.999902 0.332955 Mg\n0.399578 0.999902 0.332955 Mg\n0.399578 0.399676 0.332955 Mg\n0.000098 0.399677 0.332955 Mg\n0.600324 0.600421 0.332955 Mg\n0.000098 0.600422 0.332955 Mg\n0.199868 0.399735 0.332957 Mg\n0.199868 0.800133 0.332957 Mg\n0.600265 0.800133 0.332957 Mg\n0.400007 0.599993 0.333101 Mg\n0.199986 0.599993 0.333101 Mg\n0.400007 0.800015 0.333101 Mg\n0.599955 0.199911 0.333147 Mg\n0.800089 0.400045 0.333147 Mg\n0.599955 0.400045 0.333147 Mg\n0.800130 0.199870 0.333381 Mg\n0.399741 0.199870 0.333381 Mg\n0.800130 0.600259 0.333381 Mg\n0.066472 0.132944 0.500000 Mg\n0.866837 0.133162 0.500000 Mg\n0.266325 0.133163 0.500000 Mg\n0.466612 0.133215 0.500000 Mg\n0.666604 0.133216 0.500000 Mg\n0.266491 0.332858 0.500000 Mg\n0.066367 0.332858 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866784 0.333396 0.500000 Mg\n0.466612 0.333397 0.500000 Mg\n0.266518 0.533036 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.066445 0.533223 0.500000 Mg\n0.866784 0.533388 0.500000 Mg\n0.666604 0.533388 0.500000 Mg\n0.266518 0.733482 0.500000 Mg\n0.466964 0.733483 0.500000 Mg\n0.066367 0.733508 0.500000 Mg\n0.667141 0.733508 0.500000 Mg\n0.866837 0.733675 0.500000 Mg\n0.066472 0.933528 0.500000 Mg\n0.867056 0.933529 0.500000 Mg\n0.466778 0.933555 0.500000 Mg\n0.667141 0.933633 0.500000 Mg\n0.266491 0.933633 0.500000 Mg\n0.800130 0.199870 0.666619 Mg\n0.399741 0.199870 0.666619 Mg\n0.800130 0.600259 0.666619 Mg\n0.599955 0.199911 0.666853 Mg\n0.800089 0.400045 0.666853 Mg\n0.599955 0.400045 0.666853 Mg\n0.400007 0.599993 0.666900 Mg\n0.199986 0.599993 0.666900 Mg\n0.400007 0.800015 0.666900 Mg\n0.199868 0.399735 0.667043 Mg\n0.199868 0.800133 0.667043 Mg\n0.600265 0.800133 0.667043 Mg\n0.600324 0.999902 0.667044 Mg\n0.399578 0.999902 0.667044 Mg\n0.399578 0.399676 0.667044 Mg\n0.000098 0.399677 0.667044 Mg\n0.600324 0.600421 0.667044 Mg\n0.000098 0.600422 0.667044 Mg\n0.199098 0.999718 0.667455 Mg\n0.800621 0.999719 0.667455 Mg\n0.000281 0.199379 0.667455 Mg\n0.199098 0.199379 0.667455 Mg\n0.800621 0.800902 0.667455 Mg\n0.000281 0.800902 0.667455 Mg\n0.000000 0.000000 0.668203 Mg\n0.267470 0.133734 0.832887 Mg\n0.866265 0.133735 0.832887 Mg\n0.866265 0.732530 0.832887 Mg\n0.666667 0.333333 0.833430 Mg\n0.466788 0.133370 0.833502 Mg\n0.666581 0.133370 0.833502 Mg\n0.466788 0.333419 0.833502 Mg\n0.866630 0.333419 0.833502 Mg\n0.666581 0.533211 0.833502 Mg\n0.866630 0.533212 0.833502 Mg\n0.466710 0.533290 0.833750 Mg\n0.066580 0.533291 0.833750 Mg\n0.466710 0.933420 0.833750 Mg\n0.266356 0.532712 0.833704 Mg\n0.266356 0.733644 0.833704 Mg\n0.467287 0.733644 0.833704 Mg\n0.265556 0.331634 0.834183 Mg\n0.066078 0.331634 0.834183 Mg\n0.066078 0.734444 0.834183 Mg\n0.668366 0.734444 0.834183 Mg\n0.265556 0.933922 0.834183 Mg\n0.668366 0.933922 0.834183 Mg\n0.064713 0.129424 0.838315 Mg\n0.064713 0.935287 0.838315 Mg\n0.870575 0.935287 0.838315 Mg\n0.000000 0.000000 -0.000000 Be\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Be"
],
"chemical_system": "Be-Mg",
"density": 1.7706440057820059,
"density_atomic": 0.04405671341569243,
"volume": 3404.7024476086303,
"volume_molar": 13.669064923610465,
"formula_full": "Mg149 Be1",
"formula_reduced": "Mg149Be",
"formula_anonymous": "AB149",
"energy": -244.94264935,
"energy_per_atom": -1.6329509956666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.94264935,
"band_gap": 0.5244,
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"is_magnetic": false,
"total_magnetization": 0.0062097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.952000Z",
"spacegroup": 187
},
{
"id": "mp-1185595",
"created_at": "2022-09-04T14:41:07.614787Z",
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"elements": [
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"updated_at": "2021-11-28T01:35:16.763000Z",
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},
{
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}
]
}