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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,
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"is_stable": null,
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"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-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,
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"band_gap": 0.0012999999999996,
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"updated_at": "2021-11-28T01:35:48.572000Z",
"spacegroup": 187
},
{
"id": "mp-1185640",
"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-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.081102568521628,
"density_atomic": 0.08201795388730035,
"volume": 1828.8678623477094,
"volume_molar": 7.342466465665473,
"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
"formula_anonymous": "A2B2C14D14E43",
"energy": -1150.34790483,
"energy_per_atom": -7.6689860322,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1044.56190483,
"band_gap": 0.0616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
},
{
"id": "mp-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",
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"updated_at": "2021-11-28T01:37:19.468000Z",
"spacegroup": 187
},
{
"id": "mp-1173865",
"created_at": "2022-09-04T14:44:04.034029Z",
"structure_string": "Na42 Zn2 S20 Cl6 O80\n1.0\n13.436543 -0.248175 -5.010380\n-6.994029 12.159436 -5.140567\n-0.002963 -0.175556 15.007996\nNa Zn S Cl O\n42 2 20 6 80\ndirect\n0.237856 0.023086 0.035723 Na\n0.132274 0.604373 0.727888 Na\n0.075178 0.046932 0.847702 Na\n0.980595 0.488565 0.229374 Na\n0.048501 0.761712 0.046945 Na\n0.251208 0.781319 0.283304 Na\n0.371882 0.619943 0.511827 Na\n0.488905 0.751740 0.914546 Na\n0.252770 0.228830 0.764641 Na\n0.272989 0.487059 0.205569 Na\n0.251541 0.223579 0.353198 Na\n0.421537 0.410835 0.754441 Na\n0.231250 0.999003 0.472308 Na\n0.514273 0.763387 0.460181 Na\n0.711503 0.988248 0.772532 Na\n0.255845 0.470757 0.955775 Na\n0.535427 0.225239 0.776634 Na\n0.767490 0.694725 0.973065 Na\n0.493420 0.978393 0.795114 Na\n0.700599 0.723208 0.646915 Na\n0.682329 0.963864 0.445142 Na\n0.549661 0.235056 0.534359 Na\n0.533549 0.541707 0.277991 Na\n0.265948 0.855521 0.846032 Na\n0.504692 0.522253 0.652777 Na\n0.459109 0.975430 0.282139 Na\n0.475437 0.354346 0.049801 Na\n0.795000 0.816183 0.305382 Na\n0.741016 0.521010 0.548744 Na\n0.790777 0.274584 0.754948 Na\n0.780689 0.369871 0.385935 Na\n0.083627 0.146091 0.089392 Na\n0.557695 0.675441 0.084981 Na\n0.148430 0.482065 0.484026 Na\n0.963994 0.268791 0.004672 Na\n0.961778 0.534488 0.810248 Na\n0.001248 0.967906 0.224624 Na\n0.758118 0.220018 0.171387 Na\n0.917975 0.001917 0.618375 Na\n0.487510 0.151207 0.998019 Na\n0.848249 0.492735 0.009694 Na\n0.757754 0.993908 0.022544 Na\n0.013426 0.802496 0.494136 Zn\n0.979111 0.282476 0.554205 Zn\n0.001066 0.576947 0.503121 S\n0.242547 0.989159 0.729545 S\n0.997370 0.071904 0.488943 S\n0.247285 0.473201 0.731439 S\n0.005824 0.220513 0.239898 S\n0.065207 0.505967 0.022872 S\n0.529868 0.772250 0.742311 S\n0.483822 0.989194 0.062102 S\n0.435413 0.455661 0.421524 S\n0.465219 0.727771 0.225849 S\n0.246975 0.286432 0.015591 S\n0.271044 0.025294 0.269686 S\n0.923571 0.903913 0.931462 S\n0.527338 0.013949 0.576940 S\n0.721844 0.230476 0.958088 S\n0.748438 0.508111 0.779674 S\n0.779173 0.751052 0.491687 S\n0.582802 0.486799 0.978611 S\n0.762715 0.233023 0.489851 S\n0.989623 0.742084 0.263466 S\n0.113025 0.738865 0.878472 Cl\n0.224546 0.609606 0.349903 Cl\n0.386209 0.235210 0.598405 Cl\n0.719518 0.842666 0.100549 Cl\n0.615216 0.340369 0.209918 Cl\n0.905917 0.113407 0.787116 Cl\n0.042058 0.975928 0.953131 O\n0.162732 0.969380 0.771349 O\n0.171840 0.934982 0.602442 O\n0.116381 0.432425 0.664230 O\n0.118359 0.807881 0.335646 O\n0.126670 0.626566 0.585389 O\n0.312701 0.937785 0.756204 O\n0.012918 0.175415 0.484769 O\n0.431786 0.869233 0.976430 O\n0.071585 0.106456 0.607127 O\n0.301375 0.591098 0.820566 O\n0.206544 0.274948 0.903629 O\n0.068873 0.310250 0.358409 O\n0.261903 0.404922 0.781179 O\n0.241208 0.906572 0.206407 O\n0.024026 0.267771 0.170284 O\n0.095999 0.624574 0.071526 O\n0.996663 0.450911 0.063487 O\n0.291956 0.462702 0.655705 O\n0.028178 0.013048 0.413704 O\n0.410331 0.951824 0.474785 O\n0.403719 0.732037 0.686107 O\n0.052761 0.143020 0.230283 O\n0.597523 0.890919 0.837885 O\n0.170492 0.497090 0.054900 O\n0.321671 0.110400 0.779979 O\n0.553996 0.700614 0.783573 O\n0.480128 0.367136 0.894810 O\n0.566111 0.558352 0.932023 O\n0.423136 0.803130 0.265340 O\n0.156620 0.276386 0.044951 O\n0.591419 0.952470 0.561024 O\n0.364357 0.455696 0.476245 O\n0.205483 0.034502 0.327945 O\n0.566457 0.767832 0.657990 O\n0.368553 0.349369 0.313348 O\n0.461743 0.553666 0.405577 O\n0.450273 0.653859 0.272902 O\n0.237758 0.064851 0.192182 O\n0.354746 0.400643 0.101572 O\n0.402694 0.657637 0.101511 O\n0.661587 0.542619 0.774039 O\n0.595121 0.179780 0.920302 O\n0.592741 0.797843 0.270465 O\n0.274074 0.197188 0.011655 O\n0.547871 0.474248 0.502568 O\n0.733633 0.823047 0.534521 O\n0.398907 0.097210 0.353033 O\n0.518852 0.025940 0.676391 O\n0.849161 0.808197 0.814730 O\n0.598451 0.129037 0.602222 O\n0.696669 0.387048 0.741189 O\n0.764238 0.671039 0.529231 O\n0.849192 0.578106 0.899762 O\n0.742732 0.284702 0.894933 O\n0.722094 0.692653 0.368858 O\n0.580994 0.529078 0.084208 O\n0.794507 0.529036 0.709601 O\n0.750247 0.140198 0.933236 O\n0.872629 0.999379 0.451805 O\n0.390240 0.017439 0.024558 O\n0.704196 0.297601 0.491023 O\n0.908634 0.832617 0.545548 O\n0.523050 0.010705 0.175207 O\n0.681981 0.113459 0.435734 O\n0.690595 0.489089 0.997591 O\n0.861015 0.279750 0.608764 O\n0.990940 0.442950 0.896603 O\n0.942347 0.772846 0.340312 O\n0.581941 0.060838 0.057073 O\n0.874243 0.977835 0.952079 O\n0.930557 0.539411 0.550478 O\n0.830507 0.254301 0.432385 O\n0.981653 0.658835 0.478180 O\n0.962908 0.477299 0.396145 O\n0.937976 0.864271 0.011502 O\n0.947293 0.772788 0.179536 O\n0.795045 0.314168 0.081179 O\n0.944476 0.620907 0.207622 O\n0.878934 0.154841 0.195322 O\n",
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"elements": [
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"Zn",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S-Zn",
"density": 2.2280884204903506,
"density_atomic": 0.06230514146688932,
"volume": 2407.505969306147,
"volume_molar": 9.665559885134572,
"formula_full": "Na42 Zn2 S20 Cl6 O80",
"formula_reduced": "Na21ZnS10Cl3O40",
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"energy": -863.20425196,
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"updated_at": "2021-11-28T01:36:30.225000Z",
"spacegroup": 1
},
{
"id": "mp-1215156",
"created_at": "2022-09-04T14:43:42.385825Z",
"structure_string": "Al18 P18 H42 O72\n1.0\n0.000000 -0.000000 -8.519771\n-9.495199 -16.446167 0.000000\n-9.495199 16.446167 -0.000000\nAl P H O\n18 18 42 72\ndirect\n0.695116 0.480289 0.828833 Al\n0.695116 0.348545 0.519711 Al\n0.195116 0.519711 0.171167 Al\n0.695116 0.171167 0.651455 Al\n0.195116 0.651455 0.480289 Al\n0.195116 0.828833 0.348545 Al\n0.697384 0.657471 0.170877 Al\n0.697384 0.513406 0.342529 Al\n0.197384 0.342529 0.829123 Al\n0.697384 0.829123 0.486594 Al\n0.197384 0.486594 0.657471 Al\n0.197384 0.170877 0.513406 Al\n0.725987 0.597914 0.595108 Al\n0.725987 0.997194 0.402086 Al\n0.225987 0.402086 0.404892 Al\n0.725987 0.404892 0.002806 Al\n0.225987 0.002806 0.597914 Al\n0.225987 0.595108 0.997194 Al\n0.820656 0.505399 0.684158 P\n0.820656 0.178759 0.494601 P\n0.320656 0.494601 0.315842 P\n0.820656 0.315842 0.821241 P\n0.320656 0.821241 0.505399 P\n0.320656 0.684158 0.178759 P\n0.852361 0.439185 0.440630 P\n0.852361 0.001446 0.560815 P\n0.352361 0.560815 0.559370 P\n0.852361 0.559370 0.998554 P\n0.352361 0.998554 0.439185 P\n0.352361 0.440630 0.001446 P\n0.818890 0.819714 0.325046 P\n0.818890 0.505332 0.180286 P\n0.318890 0.180286 0.674954 P\n0.818890 0.674954 0.494668 P\n0.318890 0.494668 0.819714 P\n0.318890 0.325046 0.505332 P\n0.659075 0.998877 0.283256 H\n0.659075 0.284379 0.001123 H\n0.159075 0.001123 0.716744 H\n0.659075 0.716744 0.715621 H\n0.159075 0.715621 0.998877 H\n0.159075 0.283256 0.284379 H\n0.952849 0.949921 0.076903 H\n0.952849 0.126982 0.050079 H\n0.452849 0.050079 0.923097 H\n0.952849 0.923097 0.873018 H\n0.452849 0.873018 0.949921 H\n0.452849 0.076903 0.126982 H\n0.950690 0.812825 0.132626 H\n0.950690 0.319801 0.187175 H\n0.450690 0.187175 0.867374 H\n0.950690 0.867374 0.680199 H\n0.450690 0.680199 0.812825 H\n0.450690 0.132626 0.319801 H\n0.982573 0.682307 0.860769 H\n0.982573 0.178462 0.317693 H\n0.482573 0.317693 0.139231 H\n0.982573 0.139231 0.821538 H\n0.482573 0.821538 0.682307 H\n0.482573 0.860769 0.178462 H\n0.701643 0.758938 0.952297 H\n0.701643 0.193359 0.241062 H\n0.201643 0.241062 0.047703 H\n0.701643 0.047703 0.806641 H\n0.201643 0.806641 0.758938 H\n0.201643 0.952297 0.193359 H\n0.979418 0.999614 0.335992 H\n0.979418 0.336378 0.000386 H\n0.479418 0.000386 0.664008 H\n0.979418 0.664008 0.663622 H\n0.479418 0.663622 0.999614 H\n0.479418 0.335992 0.336378 H\n0.948371 0.950758 0.116797 H\n0.948371 0.166038 0.049242 H\n0.448371 0.049242 0.883203 H\n0.948371 0.883203 0.833962 H\n0.448371 0.833962 0.950758 H\n0.448371 0.116797 0.166038 H\n0.712185 0.810799 0.386153 O\n0.712185 0.575354 0.189201 O\n0.212185 0.189201 0.613847 O\n0.712185 0.613847 0.424646 O\n0.212185 0.424646 0.810799 O\n0.212185 0.386153 0.575354 O\n0.524397 0.988812 0.412940 O\n0.524397 0.424128 0.011188 O\n0.024397 0.011188 0.587060 O\n0.524397 0.587060 0.575872 O\n0.024397 0.575872 0.988812 O\n0.024397 0.412940 0.424128 O\n0.749596 0.576256 0.676028 O\n0.749596 0.099772 0.423744 O\n0.249596 0.423744 0.323972 O\n0.749596 0.323972 0.900228 O\n0.249596 0.900228 0.576256 O\n0.249596 0.676028 0.099772 O\n0.784628 0.629602 0.077158 O\n0.784628 0.447556 0.370398 O\n0.284628 0.370398 0.922842 O\n0.784628 0.922842 0.552444 O\n0.284628 0.552444 0.629602 O\n0.284628 0.077158 0.447556 O\n0.798118 0.744769 0.240778 O\n0.798118 0.496009 0.255231 O\n0.298118 0.255231 0.759222 O\n0.798118 0.759222 0.503991 O\n0.298118 0.503991 0.744769 O\n0.298118 0.240778 0.496009 O\n0.773716 0.896907 0.321105 O\n0.773716 0.424198 0.103093 O\n0.273716 0.103093 0.678895 O\n0.773716 0.678895 0.575802 O\n0.273716 0.575802 0.896907 O\n0.273716 0.321105 0.424198 O\n0.755085 0.552285 0.927200 O\n0.755085 0.374915 0.447715 O\n0.255085 0.447715 0.072800 O\n0.755085 0.072800 0.625085 O\n0.255085 0.625085 0.552285 O\n0.255085 0.927200 0.374915 O\n0.765008 0.421631 0.615728 O\n0.765008 0.194098 0.578369 O\n0.265008 0.578369 0.384272 O\n0.765008 0.384272 0.805902 O\n0.265008 0.805902 0.421631 O\n0.265008 0.615728 0.194098 O\n0.845556 0.999866 0.479111 O\n0.845556 0.479245 0.000134 O\n0.345556 0.000134 0.520889 O\n0.845556 0.520889 0.520755 O\n0.345556 0.520755 0.999866 O\n0.345556 0.479111 0.479245 O\n0.767713 0.515069 0.765649 O\n0.767713 0.250580 0.484931 O\n0.267713 0.484931 0.234351 O\n0.767713 0.234351 0.749420 O\n0.267713 0.749420 0.515069 O\n0.267713 0.765649 0.250580 O\n0.990732 0.824120 0.351381 O\n0.990732 0.527261 0.175880 O\n0.490732 0.175880 0.648619 O\n0.990732 0.648619 0.472739 O\n0.490732 0.472739 0.824120 O\n0.490732 0.351381 0.527261 O\n0.000254 0.510065 0.682679 O\n0.000254 0.172614 0.489935 O\n0.500254 0.489935 0.317321 O\n0.000254 0.317321 0.827386 O\n0.500254 0.827386 0.510065 O\n0.500254 0.682679 0.172614 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 1.3963126729681181,
"density_atomic": 0.05637214686377662,
"volume": 2660.8885477162194,
"volume_molar": 10.682830254012698,
"formula_full": "Al18 P18 H42 O72",
"formula_reduced": "Al3P3H7O12",
"formula_anonymous": "A3B3C7D12",
"energy": -926.93426763,
"energy_per_atom": -6.179561784200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -877.47026763,
"band_gap": 2.9172,
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"is_magnetic": true,
"total_magnetization": 30.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.071000Z",
"spacegroup": 173
},
{
"id": "mp-1184337",
"created_at": "2022-09-04T14:43:04.570413Z",
"structure_string": "Ba1 Mg149\n1.0\n13.905429 -8.028307 0.000000\n0.000000 16.056614 0.000000\n0.000000 0.000000 15.684440\nBa Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.600399 0.200798 0.000000 Mg\n0.798837 0.201162 0.000000 Mg\n0.402325 0.201162 0.000000 Mg\n0.209160 0.212797 0.000000 Mg\n0.003638 0.212798 0.000000 Mg\n0.799202 0.399601 0.000000 Mg\n0.600399 0.399601 0.000000 Mg\n0.000502 0.402773 0.000000 Mg\n0.402270 0.402773 0.000000 Mg\n0.202438 0.404876 0.000000 Mg\n0.597226 0.597729 0.000000 Mg\n0.000502 0.597729 0.000000 Mg\n0.798837 0.597675 0.000000 Mg\n0.399367 0.600634 0.000000 Mg\n0.201269 0.600634 0.000000 Mg\n0.787202 0.790840 0.000000 Mg\n0.003638 0.790840 0.000000 Mg\n0.202438 0.797562 0.000000 Mg\n0.595124 0.797562 0.000000 Mg\n0.399367 0.798732 0.000000 Mg\n0.787202 0.996362 0.000000 Mg\n0.209160 0.996362 0.000000 Mg\n0.597226 0.999497 0.000000 Mg\n0.402270 0.999498 0.000000 Mg\n0.868884 0.131115 0.164358 Mg\n0.262231 0.131116 0.164358 Mg\n0.868884 0.737769 0.164358 Mg\n0.666666 0.333333 0.166036 Mg\n0.667533 0.132891 0.166461 Mg\n0.465357 0.132891 0.166461 Mg\n0.465357 0.332467 0.166461 Mg\n0.867109 0.332467 0.166461 Mg\n0.667533 0.534643 0.166461 Mg\n0.867109 0.534643 0.166461 Mg\n0.267216 0.534431 0.167431 Mg\n0.267216 0.732784 0.167431 Mg\n0.465569 0.732784 0.167431 Mg\n0.066878 0.533439 0.167796 Mg\n0.466562 0.533439 0.167796 Mg\n0.466562 0.933122 0.167796 Mg\n0.268716 0.336923 0.168288 Mg\n0.068207 0.336923 0.168288 Mg\n0.663077 0.731284 0.168288 Mg\n0.068207 0.731284 0.168288 Mg\n0.268716 0.931793 0.168288 Mg\n0.663077 0.931793 0.168288 Mg\n0.070596 0.141191 0.175920 Mg\n0.858808 0.929404 0.175920 Mg\n0.070596 0.929404 0.175920 Mg\n0.800098 0.199902 0.332566 Mg\n0.399805 0.199902 0.332566 Mg\n0.800098 0.600195 0.332566 Mg\n0.600064 0.200129 0.332854 Mg\n0.600064 0.399936 0.332854 Mg\n0.799871 0.399936 0.332854 Mg\n0.400055 0.599945 0.333788 Mg\n0.199891 0.599946 0.333788 Mg\n0.400055 0.800110 0.333788 Mg\n0.599442 0.000208 0.333953 Mg\n0.400766 0.000208 0.333953 Mg\n0.400766 0.400557 0.333953 Mg\n0.999792 0.400557 0.333953 Mg\n0.599442 0.599234 0.333953 Mg\n0.999792 0.599234 0.333953 Mg\n0.200143 0.400287 0.334047 Mg\n0.200143 0.799856 0.334047 Mg\n0.599713 0.799857 0.334047 Mg\n-0.000000 -0.000000 0.334380 Mg\n0.798716 0.000539 0.335252 Mg\n0.201823 0.000539 0.335252 Mg\n0.201823 0.201283 0.335252 Mg\n0.999461 0.201284 0.335252 Mg\n0.999461 0.798177 0.335252 Mg\n0.798716 0.798177 0.335252 Mg\n0.066754 0.133507 0.500000 Mg\n0.267472 0.133737 0.500000 Mg\n0.866264 0.133737 0.500000 Mg\n0.667215 0.134269 0.500000 Mg\n0.467054 0.134269 0.500000 Mg\n0.865731 0.332785 0.500000 Mg\n0.467054 0.332785 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.067186 0.334049 0.500000 Mg\n0.266863 0.334049 0.500000 Mg\n0.667215 0.532946 0.500000 Mg\n0.865731 0.532946 0.500000 Mg\n0.466762 0.533237 0.500000 Mg\n0.066474 0.533238 0.500000 Mg\n0.266871 0.533743 0.500000 Mg\n0.866264 0.732528 0.500000 Mg\n0.665951 0.733137 0.500000 Mg\n0.067186 0.733137 0.500000 Mg\n0.466257 0.733129 0.500000 Mg\n0.266871 0.733129 0.500000 Mg\n0.266863 0.932813 0.500000 Mg\n0.665951 0.932813 0.500000 Mg\n0.866493 0.933247 0.500000 Mg\n0.066754 0.933247 0.500000 Mg\n0.466762 0.933526 0.500000 Mg\n0.798716 0.000539 0.664748 Mg\n0.201823 0.000539 0.664748 Mg\n0.201823 0.201283 0.664748 Mg\n0.999461 0.201284 0.664748 Mg\n0.999461 0.798177 0.664748 Mg\n0.798716 0.798177 0.664748 Mg\n-0.000000 -0.000000 0.665620 Mg\n0.200143 0.400287 0.665952 Mg\n0.200143 0.799856 0.665952 Mg\n0.599713 0.799857 0.665952 Mg\n0.599442 0.000208 0.666047 Mg\n0.400766 0.000208 0.666047 Mg\n0.400766 0.400557 0.666047 Mg\n0.999792 0.400557 0.666047 Mg\n0.599442 0.599234 0.666047 Mg\n0.999792 0.599234 0.666047 Mg\n0.400055 0.599945 0.666212 Mg\n0.199891 0.599946 0.666212 Mg\n0.400055 0.800110 0.666212 Mg\n0.600064 0.200129 0.667146 Mg\n0.600064 0.399936 0.667146 Mg\n0.799871 0.399936 0.667146 Mg\n0.800098 0.199902 0.667435 Mg\n0.399805 0.199902 0.667435 Mg\n0.800098 0.600195 0.667435 Mg\n0.070596 0.141191 0.824080 Mg\n0.858808 0.929404 0.824080 Mg\n0.070596 0.929404 0.824080 Mg\n0.268716 0.336923 0.831713 Mg\n0.068207 0.336923 0.831713 Mg\n0.663077 0.731284 0.831713 Mg\n0.068207 0.731284 0.831713 Mg\n0.268716 0.931793 0.831713 Mg\n0.663077 0.931793 0.831713 Mg\n0.066878 0.533439 0.832204 Mg\n0.466562 0.533439 0.832204 Mg\n0.466562 0.933122 0.832204 Mg\n0.267216 0.534431 0.832569 Mg\n0.267216 0.732784 0.832569 Mg\n0.465569 0.732784 0.832569 Mg\n0.667533 0.132891 0.833540 Mg\n0.465357 0.132891 0.833540 Mg\n0.465357 0.332467 0.833540 Mg\n0.867109 0.332467 0.833540 Mg\n0.667533 0.534643 0.833540 Mg\n0.867109 0.534643 0.833540 Mg\n0.666666 0.333333 0.833965 Mg\n0.868884 0.131115 0.835642 Mg\n0.262231 0.131116 0.835642 Mg\n0.868884 0.737769 0.835642 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ba",
"Mg"
],
"chemical_system": "Ba-Mg",
"density": 1.78232830559186,
"density_atomic": 0.04283353156502597,
"volume": 3501.929318442577,
"volume_molar": 14.059407524821378,
"formula_full": "Ba1 Mg149",
"formula_reduced": "BaMg149",
"formula_anonymous": "AB149",
"energy": -243.17066368,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -243.17066368,
"band_gap": 0.3643999999999998,
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"total_magnetization": 0.0344587,
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"updated_at": "2021-11-28T01:36:04.515000Z",
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.55708853,
"band_gap": 0.3310000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.277000Z",
"spacegroup": 187
},
{
"id": "mp-1185655",
"created_at": "2022-09-04T14:40:21.698584Z",
"structure_string": "Mg149 Zr1\n1.0\n13.786960 -7.959908 -0.000000\n0.000000 15.919819 0.000000\n0.000000 0.000000 15.598440\nMg Zr\n149 1\ndirect\n0.601405 0.000144 -0.000000 Mg\n0.398740 0.000145 -0.000000 Mg\n0.197298 0.198826 -0.000000 Mg\n0.001529 0.198826 -0.000000 Mg\n0.599790 0.199580 -0.000000 Mg\n0.799636 0.200364 -0.000000 Mg\n0.400728 0.200364 -0.000000 Mg\n0.999855 0.398595 -0.000000 Mg\n0.398740 0.398595 -0.000000 Mg\n0.599790 0.400209 -0.000000 Mg\n0.800420 0.400209 -0.000000 Mg\n0.200560 0.401119 -0.000000 Mg\n0.799636 0.599272 -0.000000 Mg\n0.199987 0.599994 -0.000000 Mg\n0.400006 0.599994 -0.000000 Mg\n0.601405 0.601261 -0.000000 Mg\n0.999855 0.601261 -0.000000 Mg\n0.598882 0.799440 -0.000000 Mg\n0.200560 0.799440 -0.000000 Mg\n0.400006 0.800013 -0.000000 Mg\n0.001529 0.802703 -0.000000 Mg\n0.801174 0.802703 -0.000000 Mg\n0.197298 0.998471 -0.000000 Mg\n0.801174 0.998471 -0.000000 Mg\n0.066059 0.132119 0.164656 Mg\n0.066059 0.933940 0.164656 Mg\n0.867881 0.933940 0.164656 Mg\n0.265325 0.132662 0.165239 Mg\n0.867338 0.132662 0.165239 Mg\n0.867338 0.734675 0.165239 Mg\n0.666667 0.333333 0.166207 Mg\n0.465877 0.133078 0.166624 Mg\n0.667202 0.133078 0.166624 Mg\n0.866922 0.332798 0.166624 Mg\n0.465877 0.332798 0.166624 Mg\n0.866922 0.534123 0.166624 Mg\n0.667202 0.534123 0.166624 Mg\n0.066676 0.533338 0.166742 Mg\n0.466662 0.533338 0.166742 Mg\n0.466662 0.933324 0.166742 Mg\n0.266775 0.334393 0.167035 Mg\n0.067618 0.334393 0.167035 Mg\n0.067618 0.733225 0.167035 Mg\n0.665607 0.733225 0.167035 Mg\n0.665607 0.932382 0.167035 Mg\n0.266775 0.932383 0.167035 Mg\n0.266943 0.533885 0.167081 Mg\n0.466115 0.733057 0.167081 Mg\n0.266943 0.733057 0.167081 Mg\n0.800059 0.999823 0.332245 Mg\n0.199764 0.999824 0.332245 Mg\n0.199764 0.199941 0.332245 Mg\n0.000177 0.199941 0.332245 Mg\n0.000177 0.800236 0.332245 Mg\n0.800059 0.800236 0.332245 Mg\n0.599969 0.199940 0.333014 Mg\n0.599969 0.400030 0.333014 Mg\n0.800061 0.400031 0.333014 Mg\n0.800067 0.199933 0.333189 Mg\n0.399866 0.199933 0.333189 Mg\n0.800067 0.600134 0.333189 Mg\n0.400032 0.000093 0.333322 Mg\n0.600060 0.000093 0.333322 Mg\n0.999907 0.399939 0.333322 Mg\n0.400032 0.399940 0.333322 Mg\n0.600060 0.599968 0.333322 Mg\n0.999907 0.599969 0.333322 Mg\n0.199901 0.599951 0.333744 Mg\n0.400049 0.599951 0.333744 Mg\n0.400049 0.800099 0.333744 Mg\n0.200258 0.400516 0.333956 Mg\n0.599485 0.799742 0.333956 Mg\n0.200258 0.799742 0.333956 Mg\n-0.000000 0.000000 0.334217 Mg\n0.266487 0.133244 0.500000 Mg\n0.866756 0.133244 0.500000 Mg\n0.066743 0.133487 0.500000 Mg\n0.466993 0.134200 0.500000 Mg\n0.667207 0.134200 0.500000 Mg\n0.466993 0.332793 0.500000 Mg\n0.865800 0.332793 0.500000 Mg\n0.066515 0.333086 0.500000 Mg\n0.266571 0.333086 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.865800 0.533007 0.500000 Mg\n0.667207 0.533007 0.500000 Mg\n0.065776 0.532888 0.500000 Mg\n0.467112 0.532888 0.500000 Mg\n0.266539 0.533079 0.500000 Mg\n0.666915 0.733429 0.500000 Mg\n0.066515 0.733429 0.500000 Mg\n0.466921 0.733460 0.500000 Mg\n0.266539 0.733461 0.500000 Mg\n0.866756 0.733513 0.500000 Mg\n0.866512 0.933256 0.500000 Mg\n0.066743 0.933257 0.500000 Mg\n0.266571 0.933485 0.500000 Mg\n0.666915 0.933486 0.500000 Mg\n0.467112 0.934224 0.500000 Mg\n-0.000000 0.000000 0.665783 Mg\n0.200258 0.400516 0.666044 Mg\n0.599485 0.799742 0.666044 Mg\n0.200258 0.799742 0.666044 Mg\n0.199901 0.599951 0.666256 Mg\n0.400049 0.599951 0.666256 Mg\n0.400049 0.800099 0.666256 Mg\n0.400032 0.000093 0.666678 Mg\n0.600060 0.000093 0.666678 Mg\n0.999907 0.399939 0.666678 Mg\n0.400032 0.399940 0.666678 Mg\n0.600060 0.599968 0.666678 Mg\n0.999907 0.599969 0.666678 Mg\n0.800067 0.199933 0.666811 Mg\n0.399866 0.199933 0.666811 Mg\n0.800067 0.600134 0.666811 Mg\n0.599969 0.199940 0.666986 Mg\n0.599969 0.400030 0.666986 Mg\n0.800061 0.400031 0.666986 Mg\n0.800059 0.999823 0.667755 Mg\n0.199764 0.999824 0.667755 Mg\n0.199764 0.199941 0.667755 Mg\n0.000177 0.199941 0.667755 Mg\n0.000177 0.800236 0.667755 Mg\n0.800059 0.800236 0.667755 Mg\n0.266943 0.533885 0.832919 Mg\n0.466115 0.733057 0.832919 Mg\n0.266943 0.733057 0.832919 Mg\n0.266775 0.334393 0.832964 Mg\n0.067618 0.334393 0.832964 Mg\n0.067618 0.733225 0.832964 Mg\n0.665607 0.733225 0.832964 Mg\n0.665607 0.932382 0.832964 Mg\n0.266775 0.932383 0.832964 Mg\n0.066676 0.533338 0.833258 Mg\n0.466662 0.533338 0.833258 Mg\n0.466662 0.933324 0.833258 Mg\n0.465877 0.133078 0.833376 Mg\n0.667202 0.133078 0.833376 Mg\n0.866922 0.332798 0.833376 Mg\n0.465877 0.332798 0.833376 Mg\n0.866922 0.534123 0.833376 Mg\n0.667202 0.534123 0.833376 Mg\n0.666667 0.333333 0.833793 Mg\n0.265325 0.132662 0.834761 Mg\n0.867338 0.132662 0.834761 Mg\n0.867338 0.734675 0.834761 Mg\n0.066059 0.132119 0.835344 Mg\n0.066059 0.933940 0.835344 Mg\n0.867881 0.933940 0.835344 Mg\n-0.000000 0.000000 -0.000000 Zr\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zr"
],
"chemical_system": "Mg-Zr",
"density": 1.8007255272164067,
"density_atomic": 0.04381304635063054,
"volume": 3423.6377630436386,
"volume_molar": 13.74508568020021,
"formula_full": "Mg149 Zr1",
"formula_reduced": "Mg149Zr",
"formula_anonymous": "AB149",
"energy": -250.18809215,
"energy_per_atom": -1.6679206143333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -250.18809215,
"band_gap": 0.0331000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.5843335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.090000Z",
"spacegroup": 187
},
{
"id": "mp-1185570",
"created_at": "2022-09-04T14:45:56.625699Z",
"structure_string": "Mg149 Pb1\n1.0\n13.804672 -7.970134 0.000000\n0.000000 15.940270 -0.000000\n0.000000 0.000000 15.556932\nMg Pb\n149 1\ndirect\n0.203168 0.000686 -0.000000 Mg\n0.797518 0.000686 -0.000000 Mg\n0.799788 0.200212 -0.000000 Mg\n0.400425 0.200212 -0.000000 Mg\n0.600070 0.200140 -0.000000 Mg\n0.999314 0.202482 -0.000000 Mg\n0.203168 0.202482 -0.000000 Mg\n0.199893 0.399787 -0.000000 Mg\n0.600070 0.399929 -0.000000 Mg\n0.799860 0.399930 -0.000000 Mg\n0.400744 0.400850 -0.000000 Mg\n0.000105 0.400850 -0.000000 Mg\n0.599150 0.599256 -0.000000 Mg\n0.000105 0.599256 -0.000000 Mg\n0.799788 0.599575 -0.000000 Mg\n0.400015 0.599985 -0.000000 Mg\n0.199970 0.599985 -0.000000 Mg\n0.999314 0.796832 -0.000000 Mg\n0.797518 0.796833 -0.000000 Mg\n0.400015 0.800030 -0.000000 Mg\n0.199893 0.800106 -0.000000 Mg\n0.600212 0.800107 -0.000000 Mg\n0.400744 0.999895 -0.000000 Mg\n0.599150 0.999895 -0.000000 Mg\n0.466797 0.133322 0.166486 Mg\n0.666525 0.133323 0.166486 Mg\n0.466797 0.333475 0.166486 Mg\n0.866677 0.333475 0.166486 Mg\n0.866677 0.533203 0.166486 Mg\n0.666525 0.533203 0.166486 Mg\n0.666666 0.333333 0.166674 Mg\n0.066520 0.333437 0.166592 Mg\n0.266918 0.333437 0.166592 Mg\n0.066520 0.733083 0.166592 Mg\n0.666563 0.733083 0.166592 Mg\n0.666563 0.933480 0.166592 Mg\n0.266918 0.933481 0.166592 Mg\n0.266664 0.533329 0.166772 Mg\n0.266664 0.733335 0.166772 Mg\n0.466670 0.733335 0.166772 Mg\n0.466592 0.533408 0.166647 Mg\n0.066817 0.533409 0.166647 Mg\n0.466592 0.933183 0.166647 Mg\n0.866390 0.133610 0.167157 Mg\n0.267219 0.133610 0.167157 Mg\n0.866390 0.732781 0.167157 Mg\n0.067465 0.134930 0.169277 Mg\n0.865070 0.932535 0.169277 Mg\n0.067465 0.932535 0.169277 Mg\n0.199958 0.399915 0.333128 Mg\n0.600086 0.800042 0.333128 Mg\n0.199958 0.800042 0.333128 Mg\n0.400222 0.200111 0.333196 Mg\n0.799889 0.200111 0.333196 Mg\n0.799889 0.599778 0.333196 Mg\n0.600074 0.200150 0.333152 Mg\n0.600074 0.399925 0.333152 Mg\n0.799851 0.399926 0.333152 Mg\n0.600062 0.000098 0.333335 Mg\n0.400036 0.000098 0.333335 Mg\n0.999902 0.399938 0.333335 Mg\n0.400036 0.399938 0.333335 Mg\n0.999902 0.599964 0.333335 Mg\n0.600062 0.599964 0.333335 Mg\n0.399968 0.600032 0.333334 Mg\n0.200064 0.600032 0.333334 Mg\n0.399968 0.799936 0.333334 Mg\n0.000000 0.000000 0.333875 Mg\n0.200172 0.000183 0.334084 Mg\n0.800010 0.000183 0.334084 Mg\n0.999818 0.199990 0.334084 Mg\n0.200172 0.199991 0.334084 Mg\n0.800010 0.799828 0.334084 Mg\n0.999818 0.799828 0.334084 Mg\n0.066628 0.133255 0.500000 Mg\n0.466767 0.133251 0.500000 Mg\n0.666484 0.133251 0.500000 Mg\n0.266674 0.133337 0.500000 Mg\n0.866663 0.133337 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066621 0.333362 0.500000 Mg\n0.266739 0.333362 0.500000 Mg\n0.466767 0.333516 0.500000 Mg\n0.866749 0.333516 0.500000 Mg\n0.866749 0.533232 0.500000 Mg\n0.666484 0.533232 0.500000 Mg\n0.466676 0.533323 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266580 0.533160 0.500000 Mg\n0.866663 0.733326 0.500000 Mg\n0.466840 0.733420 0.500000 Mg\n0.266580 0.733420 0.500000 Mg\n0.066621 0.733261 0.500000 Mg\n0.666638 0.733261 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.266739 0.933378 0.500000 Mg\n0.666638 0.933378 0.500000 Mg\n0.866746 0.933373 0.500000 Mg\n0.066628 0.933373 0.500000 Mg\n0.200172 0.000183 0.665916 Mg\n0.800010 0.000183 0.665916 Mg\n0.999818 0.199990 0.665916 Mg\n0.200172 0.199991 0.665916 Mg\n0.800010 0.799828 0.665916 Mg\n0.999818 0.799828 0.665916 Mg\n0.000000 0.000000 0.666125 Mg\n0.399968 0.600032 0.666666 Mg\n0.200064 0.600032 0.666666 Mg\n0.399968 0.799936 0.666666 Mg\n0.600062 0.000098 0.666665 Mg\n0.400036 0.000098 0.666665 Mg\n0.999902 0.399938 0.666665 Mg\n0.400036 0.399938 0.666665 Mg\n0.999902 0.599964 0.666665 Mg\n0.600062 0.599964 0.666665 Mg\n0.600074 0.200150 0.666848 Mg\n0.600074 0.399925 0.666848 Mg\n0.799851 0.399926 0.666848 Mg\n0.400222 0.200111 0.666804 Mg\n0.799889 0.200111 0.666804 Mg\n0.799889 0.599778 0.666804 Mg\n0.199958 0.399915 0.666872 Mg\n0.600086 0.800042 0.666872 Mg\n0.199958 0.800042 0.666872 Mg\n0.067465 0.134930 0.830723 Mg\n0.865070 0.932535 0.830723 Mg\n0.067465 0.932535 0.830723 Mg\n0.866390 0.133610 0.832843 Mg\n0.267219 0.133610 0.832843 Mg\n0.866390 0.732781 0.832843 Mg\n0.466592 0.533408 0.833353 Mg\n0.066817 0.533409 0.833353 Mg\n0.466592 0.933183 0.833353 Mg\n0.266664 0.533329 0.833227 Mg\n0.266664 0.733335 0.833227 Mg\n0.466670 0.733335 0.833227 Mg\n0.066520 0.333437 0.833408 Mg\n0.266918 0.333437 0.833408 Mg\n0.066520 0.733083 0.833408 Mg\n0.666563 0.733083 0.833408 Mg\n0.666563 0.933480 0.833408 Mg\n0.266918 0.933481 0.833408 Mg\n0.666666 0.333333 0.833326 Mg\n0.466797 0.133322 0.833514 Mg\n0.666525 0.133323 0.833514 Mg\n0.466797 0.333475 0.833514 Mg\n0.866677 0.333475 0.833514 Mg\n0.866677 0.533203 0.833514 Mg\n0.666525 0.533203 0.833514 Mg\n0.000000 0.000000 -0.000000 Pb\n",
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"elements": [
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"density": 1.857156394714898,
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"volume": 3423.305981518454,
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"updated_at": "2021-11-28T01:37:07.518000Z",
"spacegroup": 187
},
{
"id": "mp-1225077",
"created_at": "2022-09-04T14:47:06.915217Z",
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"elements": [
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],
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"density": 6.466995578255343,
"density_atomic": 0.07504777578526671,
"volume": 1998.7267901075866,
"volume_molar": 8.024409380540574,
"formula_full": "K22 Li8 Ta30 O90",
"formula_reduced": "K11Li4Ta15O45",
"formula_anonymous": "A4B11C15D45",
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"total_magnetization": 5.09e-05,
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"updated_at": "2021-11-28T01:37:56.186000Z",
"spacegroup": 38
}
]
}