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{
"id": "mp-1185578",
"created_at": "2022-09-04T14:41:53.387791Z",
"structure_string": "Mg149 S1\n1.0\n13.774409 -7.952662 -0.000000\n0.000000 15.905325 0.000000\n0.000000 -0.000000 15.595728\nMg S\n149 1\ndirect\n0.802670 0.001898 -0.000000 Mg\n0.199229 0.001898 -0.000000 Mg\n0.199229 0.197330 -0.000000 Mg\n0.998102 0.197331 -0.000000 Mg\n0.800308 0.199692 -0.000000 Mg\n0.399385 0.199692 -0.000000 Mg\n0.600414 0.200827 -0.000000 Mg\n0.199111 0.398223 -0.000000 Mg\n0.600414 0.399586 -0.000000 Mg\n0.799174 0.399586 -0.000000 Mg\n0.000269 0.400244 -0.000000 Mg\n0.399976 0.400244 -0.000000 Mg\n0.599756 0.600024 -0.000000 Mg\n0.000269 0.600024 -0.000000 Mg\n0.399566 0.600435 -0.000000 Mg\n0.200869 0.600435 -0.000000 Mg\n0.800308 0.600615 -0.000000 Mg\n0.399566 0.799131 -0.000000 Mg\n0.601777 0.800889 -0.000000 Mg\n0.199111 0.800889 -0.000000 Mg\n0.998102 0.800771 -0.000000 Mg\n0.802670 0.800771 -0.000000 Mg\n0.599756 0.999731 -0.000000 Mg\n0.399976 0.999731 -0.000000 Mg\n0.065390 0.130779 0.164866 Mg\n0.065390 0.934610 0.164866 Mg\n0.869221 0.934611 0.164866 Mg\n0.265764 0.331962 0.165586 Mg\n0.066198 0.331962 0.165586 Mg\n0.668038 0.734236 0.165586 Mg\n0.066198 0.734236 0.165586 Mg\n0.668038 0.933802 0.165586 Mg\n0.265764 0.933802 0.165586 Mg\n0.266353 0.532705 0.165843 Mg\n0.266353 0.733647 0.165843 Mg\n0.467294 0.733647 0.165843 Mg\n0.666666 0.333333 0.165932 Mg\n0.466607 0.133617 0.166091 Mg\n0.667011 0.133618 0.166091 Mg\n0.866382 0.332988 0.166091 Mg\n0.466607 0.332989 0.166091 Mg\n0.667011 0.533392 0.166091 Mg\n0.866382 0.533392 0.166091 Mg\n0.066898 0.533449 0.166068 Mg\n0.466551 0.533450 0.166068 Mg\n0.466551 0.933102 0.166068 Mg\n0.266925 0.133463 0.167079 Mg\n0.866537 0.133463 0.167079 Mg\n0.866537 0.733074 0.167079 Mg\n0.000000 0.000000 0.331021 Mg\n0.199877 0.399756 0.332183 Mg\n0.199877 0.800123 0.332183 Mg\n0.600245 0.800123 0.332183 Mg\n0.399808 0.600192 0.332567 Mg\n0.200385 0.600192 0.332567 Mg\n0.399808 0.799614 0.332567 Mg\n0.600209 0.200419 0.332670 Mg\n0.799580 0.399791 0.332670 Mg\n0.600209 0.399791 0.332670 Mg\n0.800174 0.199826 0.332687 Mg\n0.399652 0.199826 0.332687 Mg\n0.800174 0.600348 0.332687 Mg\n0.399939 0.999775 0.333114 Mg\n0.599837 0.999776 0.333114 Mg\n0.000224 0.400164 0.333114 Mg\n0.399939 0.400164 0.333114 Mg\n0.000224 0.600061 0.333114 Mg\n0.599837 0.600061 0.333114 Mg\n0.199539 0.999793 0.333567 Mg\n0.800254 0.999793 0.333567 Mg\n0.199539 0.199746 0.333567 Mg\n0.000207 0.199746 0.333567 Mg\n0.800254 0.800461 0.333567 Mg\n0.000207 0.800461 0.333567 Mg\n0.066367 0.132735 0.500000 Mg\n0.266604 0.133302 0.500000 Mg\n0.866698 0.133302 0.500000 Mg\n0.466498 0.133046 0.500000 Mg\n0.666547 0.133046 0.500000 Mg\n0.066895 0.333131 0.500000 Mg\n0.266236 0.333131 0.500000 Mg\n0.466498 0.333452 0.500000 Mg\n0.866954 0.333452 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266329 0.532659 0.500000 Mg\n0.666547 0.533501 0.500000 Mg\n0.866954 0.533501 0.500000 Mg\n0.466643 0.533356 0.500000 Mg\n0.066713 0.533357 0.500000 Mg\n0.467341 0.733671 0.500000 Mg\n0.266329 0.733671 0.500000 Mg\n0.866698 0.733396 0.500000 Mg\n0.066895 0.733764 0.500000 Mg\n0.666869 0.733764 0.500000 Mg\n0.466643 0.933287 0.500000 Mg\n0.666869 0.933105 0.500000 Mg\n0.266236 0.933105 0.500000 Mg\n0.066367 0.933633 0.500000 Mg\n0.867265 0.933633 0.500000 Mg\n0.199539 0.999793 0.666433 Mg\n0.800254 0.999793 0.666433 Mg\n0.199539 0.199746 0.666433 Mg\n0.000207 0.199746 0.666433 Mg\n0.800254 0.800461 0.666433 Mg\n0.000207 0.800461 0.666433 Mg\n0.399939 0.999775 0.666885 Mg\n0.599837 0.999776 0.666885 Mg\n0.000224 0.400164 0.666885 Mg\n0.399939 0.400164 0.666885 Mg\n0.000224 0.600061 0.666885 Mg\n0.599837 0.600061 0.666885 Mg\n0.800174 0.199826 0.667312 Mg\n0.399652 0.199826 0.667312 Mg\n0.800174 0.600348 0.667312 Mg\n0.600209 0.200419 0.667330 Mg\n0.799580 0.399791 0.667330 Mg\n0.600209 0.399791 0.667330 Mg\n0.399808 0.600192 0.667433 Mg\n0.200385 0.600192 0.667433 Mg\n0.399808 0.799614 0.667433 Mg\n0.199877 0.399756 0.667818 Mg\n0.199877 0.800123 0.667818 Mg\n0.600245 0.800123 0.667818 Mg\n0.000000 0.000000 0.668979 Mg\n0.266925 0.133463 0.832921 Mg\n0.866537 0.133463 0.832921 Mg\n0.866537 0.733074 0.832921 Mg\n0.066898 0.533449 0.833932 Mg\n0.466551 0.533450 0.833932 Mg\n0.466551 0.933102 0.833932 Mg\n0.466607 0.133617 0.833909 Mg\n0.667011 0.133618 0.833909 Mg\n0.866382 0.332988 0.833909 Mg\n0.466607 0.332989 0.833909 Mg\n0.667011 0.533392 0.833909 Mg\n0.866382 0.533392 0.833909 Mg\n0.666666 0.333333 0.834067 Mg\n0.266353 0.532705 0.834158 Mg\n0.266353 0.733647 0.834158 Mg\n0.467294 0.733647 0.834158 Mg\n0.265764 0.331962 0.834413 Mg\n0.066198 0.331962 0.834413 Mg\n0.668038 0.734236 0.834413 Mg\n0.066198 0.734236 0.834413 Mg\n0.668038 0.933802 0.834413 Mg\n0.265764 0.933802 0.834413 Mg\n0.065390 0.130779 0.835134 Mg\n0.065390 0.934610 0.835134 Mg\n0.869221 0.934611 0.835134 Mg\n0.000000 0.000000 -0.000000 S\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"S"
],
"chemical_system": "Mg-S",
"density": 1.7755717383452254,
"density_atomic": 0.04390056250628035,
"volume": 3416.812711193421,
"volume_molar": 13.717684731576005,
"formula_full": "Mg149 S1",
"formula_reduced": "Mg149S",
"formula_anonymous": "AB149",
"energy": -247.3030997,
"energy_per_atom": -1.6486873313333332,
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"band_gap": 0.1533000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0001878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.076000Z",
"spacegroup": 187
},
{
"id": "mp-1185573",
"created_at": "2022-09-04T14:41:55.544071Z",
"structure_string": "Mg149 Au1\n1.0\n13.745954 -7.936236 -0.000000\n-0.000000 15.872469 0.000000\n-0.000000 0.000000 15.575823\nMg Au\n149 1\ndirect\n0.399023 0.000033 -0.000000 Mg\n0.601010 0.000033 0.000000 Mg\n0.195310 0.001568 -0.000000 Mg\n0.806259 0.001568 -0.000000 Mg\n0.998432 0.193742 0.000000 Mg\n0.195310 0.193742 0.000000 Mg\n0.800762 0.199238 -0.000000 Mg\n0.398476 0.199238 -0.000000 Mg\n0.599836 0.199673 -0.000000 Mg\n0.198747 0.397495 0.000000 Mg\n0.399023 0.398989 -0.000000 Mg\n0.999967 0.398990 -0.000000 Mg\n0.800327 0.400164 0.000000 Mg\n0.599836 0.400164 0.000000 Mg\n0.199758 0.599879 0.000000 Mg\n0.400121 0.599879 0.000000 Mg\n0.999967 0.600978 0.000000 Mg\n0.601010 0.600977 0.000000 Mg\n0.800762 0.601524 -0.000000 Mg\n0.400121 0.800242 -0.000000 Mg\n0.602505 0.801253 -0.000000 Mg\n0.198747 0.801253 -0.000000 Mg\n0.998432 0.804690 0.000000 Mg\n0.806259 0.804690 0.000000 Mg\n0.064862 0.129724 0.161936 Mg\n0.870276 0.935138 0.161936 Mg\n0.064862 0.935138 0.161936 Mg\n0.066023 0.331514 0.165782 Mg\n0.265492 0.331514 0.165782 Mg\n0.066023 0.734508 0.165782 Mg\n0.668486 0.734508 0.165782 Mg\n0.265492 0.933977 0.165782 Mg\n0.668486 0.933977 0.165782 Mg\n0.266310 0.532620 0.166223 Mg\n0.266310 0.733689 0.166223 Mg\n0.467380 0.733690 0.166223 Mg\n0.066616 0.533308 0.166279 Mg\n0.466692 0.533308 0.166279 Mg\n0.466692 0.933383 0.166279 Mg\n0.467047 0.133490 0.166593 Mg\n0.666443 0.133490 0.166593 Mg\n0.467047 0.333557 0.166593 Mg\n0.866511 0.333558 0.166593 Mg\n0.866511 0.532953 0.166593 Mg\n0.666443 0.532953 0.166593 Mg\n0.666667 0.333333 0.166694 Mg\n0.267999 0.134000 0.167389 Mg\n0.866001 0.134000 0.167389 Mg\n0.866001 0.732001 0.167389 Mg\n0.000000 -0.000000 0.331622 Mg\n0.800587 0.999763 0.332484 Mg\n0.199176 0.999763 0.332484 Mg\n0.199176 0.199413 0.332484 Mg\n0.000237 0.199414 0.332484 Mg\n0.000237 0.800823 0.332484 Mg\n0.800587 0.800824 0.332484 Mg\n0.600277 0.999871 0.332897 Mg\n0.399595 0.999871 0.332897 Mg\n0.399595 0.399722 0.332897 Mg\n0.000129 0.399723 0.332897 Mg\n0.600277 0.600404 0.332897 Mg\n0.000129 0.600405 0.332897 Mg\n0.199881 0.399762 0.332916 Mg\n0.600238 0.800118 0.332916 Mg\n0.199881 0.800119 0.332916 Mg\n0.200016 0.600008 0.333178 Mg\n0.399991 0.600009 0.333178 Mg\n0.399991 0.799984 0.333178 Mg\n0.599919 0.199837 0.333354 Mg\n0.800163 0.400082 0.333354 Mg\n0.599919 0.400082 0.333354 Mg\n0.399881 0.199940 0.333543 Mg\n0.800059 0.199941 0.333543 Mg\n0.800059 0.600119 0.333543 Mg\n0.066550 0.133100 0.500000 Mg\n0.266341 0.133170 0.500000 Mg\n0.866830 0.133170 0.500000 Mg\n0.466702 0.133247 0.500000 Mg\n0.666545 0.133247 0.500000 Mg\n0.266524 0.332955 0.500000 Mg\n0.066429 0.332955 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466702 0.333455 0.500000 Mg\n0.866753 0.333456 0.500000 Mg\n0.266520 0.533042 0.500000 Mg\n0.066524 0.533262 0.500000 Mg\n0.466738 0.533262 0.500000 Mg\n0.666545 0.533298 0.500000 Mg\n0.866753 0.533298 0.500000 Mg\n0.466958 0.733479 0.500000 Mg\n0.266520 0.733479 0.500000 Mg\n0.066429 0.733475 0.500000 Mg\n0.667045 0.733475 0.500000 Mg\n0.866830 0.733659 0.500000 Mg\n0.466738 0.933476 0.500000 Mg\n0.866900 0.933450 0.500000 Mg\n0.066550 0.933450 0.500000 Mg\n0.667045 0.933571 0.500000 Mg\n0.266524 0.933571 0.500000 Mg\n0.399881 0.199940 0.666457 Mg\n0.800059 0.199941 0.666457 Mg\n0.800059 0.600119 0.666457 Mg\n0.599919 0.199837 0.666646 Mg\n0.800163 0.400082 0.666646 Mg\n0.599919 0.400082 0.666646 Mg\n0.200016 0.600008 0.666822 Mg\n0.399991 0.600009 0.666822 Mg\n0.399991 0.799984 0.666822 Mg\n0.199881 0.399762 0.667084 Mg\n0.600238 0.800118 0.667084 Mg\n0.199881 0.800119 0.667084 Mg\n0.600277 0.999871 0.667103 Mg\n0.399595 0.999871 0.667103 Mg\n0.399595 0.399722 0.667103 Mg\n0.000129 0.399723 0.667103 Mg\n0.600277 0.600404 0.667103 Mg\n0.000129 0.600405 0.667103 Mg\n0.800587 0.999763 0.667516 Mg\n0.199176 0.999763 0.667516 Mg\n0.199176 0.199413 0.667516 Mg\n0.000237 0.199414 0.667516 Mg\n0.000237 0.800823 0.667516 Mg\n0.800587 0.800824 0.667516 Mg\n0.000000 -0.000000 0.668378 Mg\n0.267999 0.134000 0.832611 Mg\n0.866001 0.134000 0.832611 Mg\n0.866001 0.732001 0.832611 Mg\n0.666667 0.333333 0.833306 Mg\n0.467047 0.133490 0.833407 Mg\n0.666443 0.133490 0.833407 Mg\n0.467047 0.333557 0.833407 Mg\n0.866511 0.333558 0.833407 Mg\n0.866511 0.532953 0.833407 Mg\n0.666443 0.532953 0.833407 Mg\n0.066616 0.533308 0.833721 Mg\n0.466692 0.533308 0.833721 Mg\n0.466692 0.933383 0.833721 Mg\n0.266310 0.532620 0.833777 Mg\n0.266310 0.733689 0.833777 Mg\n0.467380 0.733690 0.833777 Mg\n0.066023 0.331514 0.834218 Mg\n0.265492 0.331514 0.834218 Mg\n0.066023 0.734508 0.834218 Mg\n0.668486 0.734508 0.834218 Mg\n0.265492 0.933977 0.834218 Mg\n0.668486 0.933977 0.834218 Mg\n0.064862 0.129724 0.838064 Mg\n0.870276 0.935138 0.838064 Mg\n0.064862 0.935138 0.838064 Mg\n0.000000 -0.000000 -0.000000 Au\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 1.8657843998902468,
"density_atomic": 0.04413883660049004,
"volume": 3398.367776606388,
"volume_molar": 13.643632736647936,
"formula_full": "Mg149 Au1",
"formula_reduced": "Mg149Au",
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"energy": -246.82788634,
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"updated_at": "2021-11-28T01:35:31.945000Z",
"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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"total_magnetization": 0.0339969,
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"updated_at": "2021-11-28T01:35:48.572000Z",
"spacegroup": 187
},
{
"id": "mp-1223192",
"created_at": "2022-09-04T14:42:25.556756Z",
"structure_string": "Na42 Zn2 S20 Cl6 O80\n1.0\n-8.000160 8.034692 -8.000160\n8.073008 -8.035808 -8.074126\n-8.001279 -8.036923 -8.001279\nNa Zn S Cl O\n42 2 20 6 80\ndirect\n0.538126 0.249055 0.205581 Na\n0.956974 0.751645 0.295213 Na\n0.289071 0.750945 0.954635 Na\n0.205329 0.248355 0.546858 Na\n0.705932 0.456858 0.747812 Na\n0.795503 0.038679 0.249674 Na\n0.454428 0.704708 0.256999 Na\n0.046602 0.795650 0.747153 Na\n0.749719 0.295292 0.461708 Na\n0.250952 0.204350 0.042803 Na\n0.249074 0.543142 0.704670 Na\n0.756823 0.961321 0.788354 Na\n0.463286 0.241065 0.530983 Na\n0.230422 0.255791 0.275596 Na\n0.034181 0.508325 0.224274 Na\n0.268178 0.995080 0.971420 Na\n0.222221 0.758935 0.272047 Na\n0.974632 0.744209 0.031386 Na\n0.525856 0.491675 0.232599 Na\n0.273098 0.004920 0.466500 Na\n0.776356 0.534878 0.991125 Na\n0.028629 0.769898 0.505647 Na\n0.469013 0.963992 0.260656 Na\n0.724954 0.730536 0.244094 Na\n0.533261 0.772822 0.494589 Na\n0.772436 0.028272 0.004988 Na\n0.968407 0.474004 0.755753 Na\n0.732987 0.723952 0.738292 Na\n0.760439 0.227178 0.767411 Na\n0.744164 0.971728 0.533261 Na\n0.494402 0.525996 0.729757 Na\n0.009035 0.276048 0.962244 Na\n0.241478 0.465122 0.026003 Na\n0.258730 0.230102 0.775545 Na\n0.505021 0.036008 0.724648 Na\n0.994418 0.269464 0.474630 Na\n0.499647 0.153644 0.000235 Na\n0.650417 0.499717 0.500336 Na\n0.999797 0.999374 0.349617 Na\n0.346004 0.846356 0.653879 Na\n0.150700 0.500283 0.500053 Na\n0.000423 0.000626 0.848991 Na\n0.833837 0.333761 0.166254 Zn\n0.500076 0.666239 0.000016 Zn\n0.734894 0.248978 0.023259 S\n0.768924 0.749922 0.480742 S\n0.485916 0.751022 0.772237 S\n0.019001 0.250078 0.730665 S\n0.519625 0.269061 0.750112 S\n0.976926 0.235169 0.250948 S\n0.272402 0.523092 0.241583 S\n0.230667 0.980590 0.749968 S\n0.749310 0.476908 0.264675 S\n0.250078 0.019410 0.230558 S\n0.250564 0.730939 0.519173 S\n0.741757 0.764831 0.986117 S\n0.583182 0.083004 0.417193 S\n0.500010 0.419799 0.000265 S\n0.918490 0.499918 0.499583 S\n0.999373 0.999789 0.081900 S\n0.500178 0.916996 0.000197 S\n0.080211 0.580201 0.920064 S\n0.418572 0.500082 0.499501 S\n0.999583 0.000211 0.581689 S\n0.375411 0.250568 0.375268 Cl\n0.124843 0.749432 0.125835 Cl\n0.874505 0.624540 0.750953 Cl\n0.625032 0.876152 0.248790 Cl\n0.748880 0.123848 0.624942 Cl\n0.249965 0.375460 0.875493 Cl\n0.549165 0.112059 0.512815 O\n0.375152 0.392583 0.063911 O\n0.955014 0.438520 0.436081 O\n0.123547 0.060988 0.984328 O\n0.437106 0.887941 0.124874 O\n0.982569 0.607417 0.956494 O\n0.516495 0.561480 0.374601 O\n0.062559 0.939012 0.545316 O\n0.563838 0.455619 0.062071 O\n0.016204 0.623602 0.438543 O\n0.487715 0.049297 0.387429 O\n0.936058 0.875723 0.108054 O\n0.455050 0.563310 0.560978 O\n0.624759 0.012354 0.939074 O\n0.043872 0.482946 0.893039 O\n0.874509 0.937076 0.608629 O\n0.891741 0.436690 0.624288 O\n0.612405 0.987646 0.451428 O\n0.560926 0.517054 0.875986 O\n0.937434 0.062924 0.045705 O\n0.108219 0.544381 0.017690 O\n0.392602 0.376398 0.562144 O\n0.438418 0.950703 0.936726 O\n0.060335 0.124277 0.483778 O\n0.802355 0.189241 0.042413 O\n0.768403 0.312495 0.898260 O\n0.697737 0.657961 0.607054 O\n0.734425 0.842236 0.459047 O\n0.613114 0.810759 0.731654 O\n0.455909 0.687505 0.710754 O\n0.039776 0.342039 0.765014 O\n0.892189 0.157764 0.801284 O\n0.393304 0.198090 0.842252 O\n0.541570 0.235568 0.656959 O\n0.958169 0.302064 0.311376 O\n0.102026 0.268783 0.187506 O\n0.211483 0.398436 0.332331 O\n0.230947 0.541787 0.155245 O\n0.301866 0.958587 0.806006 O\n0.264254 0.106296 0.695272 O\n0.813047 0.601564 0.230767 O\n0.689160 0.458213 0.197032 O\n0.343279 0.041413 0.264593 O\n0.157959 0.893704 0.301567 O\n0.195213 0.801910 0.540342 O\n0.306002 0.764432 0.392527 O\n0.656104 0.697936 0.113440 O\n0.833243 0.731217 0.956289 O\n0.690677 0.190018 0.309994 O\n0.500447 0.313829 0.000363 O\n0.812027 0.499570 0.498899 O\n0.998927 0.999696 0.188620 O\n0.500658 0.809982 0.000012 O\n0.186618 0.686171 0.814193 O\n0.312458 0.500430 0.498468 O\n0.999231 0.000304 0.688317 O\n0.606530 0.163192 0.096857 O\n0.759445 0.339823 0.064666 O\n0.895947 0.802020 0.446768 O\n0.751466 0.697843 0.405384 O\n0.443338 0.836808 0.760049 O\n0.419622 0.660177 0.904489 O\n0.093927 0.197980 0.748788 O\n0.053623 0.302157 0.603228 O\n0.553926 0.395443 0.698453 O\n0.595178 0.251182 0.802568 O\n0.903492 0.107381 0.336228 O\n0.935850 0.260415 0.159340 O\n0.404828 0.564241 0.175527 O\n0.260140 0.596416 0.296414 O\n0.103488 0.905364 0.842200 O\n0.248892 0.946651 0.656695 O\n0.840587 0.435759 0.239768 O\n0.663725 0.403584 0.392829 O\n0.198124 0.094636 0.247564 O\n0.302241 0.053349 0.103347 O\n0.158483 0.604557 0.593896 O\n0.343996 0.748818 0.553750 O\n0.796112 0.892619 0.943609 O\n0.675435 0.739585 0.919755 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Na",
"Zn",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S-Zn",
"density": 2.583543535263672,
"density_atomic": 0.07224490912036835,
"volume": 2076.270865675569,
"volume_molar": 8.335730272656885,
"formula_full": "Na42 Zn2 S20 Cl6 O80",
"formula_reduced": "Na21ZnS10Cl3O40",
"formula_anonymous": "AB3C10D21E40",
"energy": -873.3910451200001,
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"energy_uncorrected": -814.7470451200002,
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"updated_at": "2021-11-28T01:35:48.102000Z",
"spacegroup": 9
},
{
"id": "mp-1210853",
"created_at": "2022-09-04T14:40:10.968684Z",
"structure_string": "Pb6 C72 S12 F60\n1.0\n-0.002607 0.000000 -10.645458\n0.000000 -13.852446 0.000000\n-14.728336 0.000000 1.451668\nPb C S F\n6 72 12 60\ndirect\n0.845805 0.663758 0.487884 Pb\n0.154195 0.336242 0.512116 Pb\n0.654195 0.163758 0.512116 Pb\n0.345805 0.836242 0.487884 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.938550 0.766955 0.805627 C\n0.061450 0.233045 0.194373 C\n0.561450 0.266955 0.194373 C\n0.438550 0.733045 0.805627 C\n0.840268 0.841741 0.666005 C\n0.159732 0.158259 0.333995 C\n0.659732 0.341741 0.333995 C\n0.340268 0.658259 0.666005 C\n0.782824 0.892361 0.815308 C\n0.217176 0.107639 0.184692 C\n0.717176 0.392361 0.184692 C\n0.282824 0.607639 0.815308 C\n0.770977 0.899661 0.721212 C\n0.229023 0.100339 0.278788 C\n0.729023 0.399661 0.278788 C\n0.270977 0.600339 0.721212 C\n0.620205 0.671049 0.293005 C\n0.379795 0.328951 0.706995 C\n0.879795 0.171049 0.706995 C\n0.120205 0.828951 0.293005 C\n0.450934 0.392888 0.764942 C\n0.549066 0.607112 0.235058 C\n0.049066 0.892888 0.235058 C\n0.950934 0.107112 0.764942 C\n0.792979 0.545748 0.703323 C\n0.207021 0.454252 0.296677 C\n0.707021 0.045748 0.296677 C\n0.292979 0.954252 0.703323 C\n0.440625 0.396461 0.858010 C\n0.559375 0.603539 0.141990 C\n0.059375 0.896461 0.141990 C\n0.940625 0.103539 0.858010 C\n0.775058 0.554144 0.796000 C\n0.224942 0.445856 0.204000 C\n0.724942 0.054144 0.204000 C\n0.275058 0.945856 0.796000 C\n0.856065 0.164973 0.896103 C\n0.143935 0.835027 0.103897 C\n0.643935 0.664973 0.103897 C\n0.356065 0.335027 0.896103 C\n0.782358 0.228726 0.840163 C\n0.217642 0.771274 0.159837 C\n0.717642 0.728726 0.159837 C\n0.282358 0.271274 0.840163 C\n0.924724 0.775930 0.711572 C\n0.075276 0.224070 0.288428 C\n0.575276 0.275930 0.288428 C\n0.424724 0.724070 0.711572 C\n0.940875 0.439361 0.839140 C\n0.059125 0.560639 0.160860 C\n0.559125 0.939361 0.160860 C\n0.440875 0.060639 0.839140 C\n0.889404 0.483084 0.682183 C\n0.110596 0.516916 0.317817 C\n0.610596 0.983084 0.317817 C\n0.389404 0.016916 0.682183 C\n0.866849 0.825191 0.858179 C\n0.133151 0.174809 0.141821 C\n0.633151 0.325191 0.141821 C\n0.366849 0.674809 0.858179 C\n0.846722 0.501954 0.863193 C\n0.153278 0.498046 0.136806 C\n0.653278 0.001954 0.136806 C\n0.346722 0.998046 0.863193 C\n0.794913 0.230882 0.747404 C\n0.205087 0.769118 0.252596 C\n0.705087 0.730882 0.252596 C\n0.294913 0.269118 0.747404 C\n0.961898 0.430338 0.747986 C\n0.038102 0.569662 0.252014 C\n0.538102 0.930338 0.252014 C\n0.461898 0.069662 0.747986 C\n0.599845 0.679561 0.408921 S\n0.400155 0.320439 0.591079 S\n0.900155 0.179561 0.591079 S\n0.099845 0.820439 0.408921 S\n0.697089 0.611700 0.622330 S\n0.302911 0.388300 0.377670 S\n0.802911 0.111700 0.377670 S\n0.197089 0.888300 0.622330 S\n0.812352 0.851692 0.547655 S\n0.187648 0.148308 0.452345 S\n0.687648 0.351692 0.452345 S\n0.312352 0.648308 0.547655 S\n0.511385 0.459418 0.910652 F\n0.488615 0.540582 0.089348 F\n0.988615 0.959418 0.089348 F\n0.011385 0.040582 0.910652 F\n0.713678 0.949642 0.865399 F\n0.286322 0.050358 0.134601 F\n0.786322 0.449642 0.134601 F\n0.213678 0.550358 0.865399 F\n0.948185 0.631336 0.275981 F\n0.051815 0.368664 0.724019 F\n0.551815 0.131336 0.724019 F\n0.448185 0.868664 0.275981 F\n0.989707 0.612452 0.097013 F\n0.010293 0.387548 0.902987 F\n0.510293 0.112452 0.902987 F\n0.489707 0.887548 0.097013 F\n0.779955 0.792799 0.305364 F\n0.220045 0.207201 0.694636 F\n0.720045 0.292799 0.694636 F\n0.279955 0.707201 0.305364 F\n0.519868 0.798252 0.846504 F\n0.480132 0.201748 0.153496 F\n0.980132 0.298252 0.153496 F\n0.019868 0.701748 0.846504 F\n0.685744 0.614767 0.821903 F\n0.314256 0.385233 0.178097 F\n0.814256 0.114767 0.178097 F\n0.185744 0.885233 0.821903 F\n0.877609 0.816029 0.948921 F\n0.122391 0.183971 0.051079 F\n0.622391 0.316029 0.051079 F\n0.377609 0.683971 0.948921 F\n0.844651 0.162718 0.985719 F\n0.155349 0.837282 0.014281 F\n0.655349 0.662718 0.014281 F\n0.344651 0.337282 0.985719 F\n0.966968 0.954190 0.270101 F\n0.033032 0.045810 0.729899 F\n0.533032 0.454190 0.729899 F\n0.466968 0.545810 0.270101 F\n0.914656 0.472339 0.594063 F\n0.085344 0.527661 0.405938 F\n0.585344 0.972339 0.405938 F\n0.414656 0.027661 0.594063 F\n0.825891 0.511108 0.951002 F\n0.174109 0.488892 0.048998 F\n0.674109 0.011108 0.048998 F\n0.325891 0.988892 0.951002 F\n0.994153 0.715608 0.662978 F\n0.005847 0.284392 0.337022 F\n0.505847 0.215608 0.337022 F\n0.494153 0.784392 0.662978 F\n0.687418 0.964920 0.681616 F\n0.312582 0.035080 0.318384 F\n0.812582 0.464920 0.318384 F\n0.187418 0.535080 0.681616 F\n0.699509 0.288038 0.875817 F\n0.300491 0.711962 0.124183 F\n0.800491 0.788038 0.124183 F\n0.199509 0.211962 0.875817 F\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Pb",
"C",
"S",
"F"
],
"chemical_system": "C-F-Pb-S",
"density": 2.777270749843143,
"density_atomic": 0.06906154287335282,
"volume": 2171.975802438625,
"volume_molar": 8.719962673066236,
"formula_full": "Pb6 C72 S12 F60",
"formula_reduced": "PbC12(SF5)2",
"formula_anonymous": "AB2C10D12",
"energy": -983.58722128,
"energy_per_atom": -6.557248141866666,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -949.83122128,
"band_gap": 2.0828,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.950000Z",
"spacegroup": 14
},
{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
"formula_reduced": "AcMg149",
"formula_anonymous": "AB149",
"energy": -245.56432011,
"energy_per_atom": -1.6370954674,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -245.56432011,
"band_gap": 0.2185000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0027846,
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"updated_at": "2021-11-28T01:34:46.827000Z",
"spacegroup": 187
},
{
"id": "mp-1186748",
"created_at": "2022-09-04T14:39:29.087699Z",
"structure_string": "Pm1 Mg149\n1.0\n13.839319 -7.990140 0.000000\n-0.000013 15.980255 0.000000\n0.000000 0.000000 15.615370\nPm Mg\n1 149\ndirect\n0.000001 0.000002 -0.000000 Pm\n0.600061 0.200121 -0.000000 Mg\n0.401374 0.200687 -0.000000 Mg\n0.799312 0.200687 -0.000000 Mg\n0.003324 0.205947 -0.000000 Mg\n0.202623 0.205947 -0.000000 Mg\n0.600062 0.399939 -0.000000 Mg\n0.799877 0.399939 -0.000000 Mg\n0.000178 0.400349 -0.000000 Mg\n0.400171 0.400350 -0.000000 Mg\n0.201757 0.403515 -0.000000 Mg\n0.799314 0.598627 -0.000000 Mg\n0.000177 0.599828 -0.000000 Mg\n0.599652 0.599829 -0.000000 Mg\n0.200602 0.600300 -0.000000 Mg\n0.399699 0.600300 -0.000000 Mg\n0.794052 0.797375 -0.000000 Mg\n0.003324 0.797375 -0.000000 Mg\n0.596487 0.798244 -0.000000 Mg\n0.201756 0.798244 -0.000000 Mg\n0.399700 0.799399 -0.000000 Mg\n0.794053 0.996676 -0.000000 Mg\n0.202624 0.996676 -0.000000 Mg\n0.400171 0.999821 -0.000000 Mg\n0.599650 0.999821 -0.000000 Mg\n0.263242 0.131621 0.164416 Mg\n0.868379 0.131622 0.164416 Mg\n0.868379 0.736758 0.164415 Mg\n0.666667 0.333333 0.166154 Mg\n0.465463 0.132895 0.166504 Mg\n0.667432 0.132895 0.166504 Mg\n0.465463 0.332568 0.166503 Mg\n0.867105 0.332568 0.166503 Mg\n0.867104 0.534536 0.166504 Mg\n0.667432 0.534536 0.166504 Mg\n0.066700 0.533350 0.167337 Mg\n0.466649 0.533350 0.167337 Mg\n0.466650 0.933301 0.167337 Mg\n0.267190 0.534379 0.167412 Mg\n0.465620 0.732809 0.167412 Mg\n0.267189 0.732809 0.167412 Mg\n0.068094 0.335981 0.167815 Mg\n0.267888 0.335981 0.167815 Mg\n0.664018 0.732113 0.167815 Mg\n0.068094 0.732113 0.167815 Mg\n0.267889 0.931906 0.167815 Mg\n0.664019 0.931907 0.167815 Mg\n0.068241 0.136482 0.170377 Mg\n0.068240 0.931759 0.170376 Mg\n0.863519 0.931760 0.170376 Mg\n0.399741 0.199871 0.332790 Mg\n0.800130 0.199871 0.332790 Mg\n0.800130 0.600259 0.332789 Mg\n0.600018 0.200036 0.332807 Mg\n0.799965 0.399982 0.332807 Mg\n0.600018 0.399983 0.332807 Mg\n0.799366 0.000066 0.333627 Mg\n0.200700 0.000066 0.333627 Mg\n0.200700 0.200634 0.333626 Mg\n0.999935 0.200634 0.333626 Mg\n0.799366 0.799301 0.333626 Mg\n0.999936 0.799301 0.333626 Mg\n0.400488 0.000187 0.333773 Mg\n0.599700 0.000188 0.333773 Mg\n0.999812 0.400299 0.333773 Mg\n0.400488 0.400300 0.333773 Mg\n0.599701 0.599512 0.333773 Mg\n0.999812 0.599512 0.333773 Mg\n0.400030 0.599971 0.333765 Mg\n0.199940 0.599971 0.333765 Mg\n0.400030 0.800060 0.333766 Mg\n0.200251 0.400504 0.334182 Mg\n0.599496 0.799748 0.334181 Mg\n0.200252 0.799749 0.334181 Mg\n0.000000 0.000000 0.334605 Mg\n0.267132 0.133566 0.500000 Mg\n0.866434 0.133566 0.500000 Mg\n0.066790 0.133578 0.500000 Mg\n0.467087 0.134246 0.500000 Mg\n0.667160 0.134246 0.500000 Mg\n0.467087 0.332840 0.500000 Mg\n0.865754 0.332840 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266806 0.333660 0.500000 Mg\n0.066854 0.333660 0.500000 Mg\n0.865753 0.532912 0.500000 Mg\n0.667159 0.532912 0.500000 Mg\n0.066123 0.533062 0.500000 Mg\n0.466939 0.533062 0.500000 Mg\n0.266775 0.533549 0.500000 Mg\n0.866434 0.732867 0.500000 Mg\n0.066854 0.733194 0.500000 Mg\n0.666340 0.733194 0.500000 Mg\n0.466450 0.733224 0.500000 Mg\n0.266774 0.733225 0.500000 Mg\n0.866423 0.933211 0.500000 Mg\n0.066789 0.933211 0.500000 Mg\n0.266806 0.933146 0.500000 Mg\n0.666340 0.933146 0.500000 Mg\n0.466938 0.933877 0.500000 Mg\n0.000000 0.000000 0.665396 Mg\n0.200251 0.400504 0.665818 Mg\n0.599496 0.799748 0.665819 Mg\n0.200252 0.799749 0.665819 Mg\n0.400030 0.599971 0.666235 Mg\n0.199940 0.599971 0.666235 Mg\n0.400030 0.800060 0.666234 Mg\n0.400488 0.000187 0.666227 Mg\n0.599700 0.000188 0.666227 Mg\n0.999812 0.400299 0.666227 Mg\n0.400488 0.400300 0.666227 Mg\n0.599701 0.599512 0.666227 Mg\n0.999812 0.599512 0.666227 Mg\n0.799366 0.000066 0.666373 Mg\n0.200700 0.000066 0.666373 Mg\n0.200700 0.200634 0.666374 Mg\n0.999935 0.200634 0.666374 Mg\n0.799366 0.799301 0.666374 Mg\n0.999936 0.799301 0.666374 Mg\n0.600018 0.200036 0.667193 Mg\n0.799965 0.399982 0.667193 Mg\n0.600018 0.399983 0.667193 Mg\n0.399741 0.199871 0.667210 Mg\n0.800130 0.199871 0.667210 Mg\n0.800130 0.600259 0.667211 Mg\n0.068241 0.136482 0.829622 Mg\n0.068240 0.931759 0.829623 Mg\n0.863519 0.931760 0.829623 Mg\n0.068094 0.335981 0.832186 Mg\n0.267888 0.335981 0.832186 Mg\n0.664018 0.732113 0.832186 Mg\n0.068094 0.732113 0.832186 Mg\n0.267889 0.931906 0.832186 Mg\n0.664019 0.931907 0.832186 Mg\n0.267190 0.534379 0.832589 Mg\n0.465620 0.732809 0.832589 Mg\n0.267189 0.732809 0.832589 Mg\n0.066700 0.533350 0.832663 Mg\n0.466649 0.533350 0.832663 Mg\n0.466650 0.933301 0.832663 Mg\n0.465463 0.132895 0.833496 Mg\n0.667432 0.132895 0.833496 Mg\n0.465463 0.332568 0.833497 Mg\n0.867105 0.332568 0.833497 Mg\n0.867104 0.534536 0.833496 Mg\n0.667432 0.534536 0.833496 Mg\n0.666667 0.333333 0.833846 Mg\n0.263242 0.131621 0.835584 Mg\n0.868379 0.131622 0.835584 Mg\n0.868379 0.736758 0.835585 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 1.8110491096132746,
"density_atomic": 0.04343509329805489,
"volume": 3453.428751049035,
"volume_molar": 13.864689362298858,
"formula_full": "Pm1 Mg149",
"formula_reduced": "PmMg149",
"formula_anonymous": "AB149",
"energy": -246.87567468,
"energy_per_atom": -1.6458378312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87567468,
"band_gap": 0.1908999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1883916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.546000Z",
"spacegroup": 187
},
{
"id": "mp-1185628",
"created_at": "2022-09-04T14:39:19.807243Z",
"structure_string": "Mg149 Sb1\n1.0\n13.844853 -7.993333 -0.000000\n0.000000 15.986668 -0.000000\n-0.000000 0.000000 15.623937\nMg Sb\n149 1\ndirect\n0.798778 0.001269 0.000000 Mg\n0.202491 0.001269 0.000000 Mg\n0.799965 0.200035 0.000000 Mg\n0.400071 0.200035 0.000000 Mg\n0.600139 0.200279 0.000000 Mg\n0.998731 0.201222 0.000000 Mg\n0.202491 0.201222 0.000000 Mg\n0.199474 0.398948 0.000000 Mg\n0.600139 0.399860 0.000000 Mg\n0.799721 0.399860 0.000000 Mg\n0.000204 0.400801 0.000000 Mg\n0.400597 0.400802 0.000000 Mg\n0.000204 0.599403 0.000000 Mg\n0.599198 0.599403 0.000000 Mg\n0.799965 0.599930 0.000000 Mg\n0.200175 0.600087 0.000000 Mg\n0.399913 0.600088 0.000000 Mg\n0.998731 0.797509 0.000000 Mg\n0.798778 0.797509 0.000000 Mg\n0.399913 0.799825 0.000000 Mg\n0.199474 0.800526 0.000000 Mg\n0.601053 0.800526 0.000000 Mg\n0.599198 0.999795 0.000000 Mg\n0.400597 0.999796 0.000000 Mg\n0.266540 0.332763 0.166171 Mg\n0.066224 0.332764 0.166171 Mg\n0.667236 0.733460 0.166171 Mg\n0.066224 0.733460 0.166171 Mg\n0.266540 0.933776 0.166171 Mg\n0.667236 0.933776 0.166171 Mg\n0.466778 0.133354 0.166287 Mg\n0.666576 0.133354 0.166287 Mg\n0.866646 0.333424 0.166287 Mg\n0.466778 0.333424 0.166287 Mg\n0.666576 0.533222 0.166287 Mg\n0.866646 0.533222 0.166287 Mg\n0.266553 0.533104 0.166363 Mg\n0.266553 0.733447 0.166363 Mg\n0.466896 0.733447 0.166363 Mg\n0.666667 0.333333 0.166445 Mg\n0.066821 0.533411 0.166430 Mg\n0.466589 0.533411 0.166430 Mg\n0.466589 0.933179 0.166430 Mg\n0.866343 0.133657 0.167294 Mg\n0.267315 0.133657 0.167294 Mg\n0.866343 0.732685 0.167294 Mg\n0.066839 0.133677 0.168351 Mg\n0.866322 0.933160 0.168351 Mg\n0.066839 0.933161 0.168351 Mg\n0.199850 0.399699 0.332775 Mg\n0.600301 0.800150 0.332775 Mg\n0.199850 0.800150 0.332775 Mg\n-0.000000 -0.000000 0.333115 Mg\n0.400023 0.200012 0.333055 Mg\n0.799988 0.200012 0.333055 Mg\n0.799988 0.599977 0.333055 Mg\n0.600129 0.200257 0.332968 Mg\n0.799743 0.399871 0.332968 Mg\n0.600129 0.399872 0.332968 Mg\n0.399857 0.999983 0.333147 Mg\n0.600126 0.999983 0.333147 Mg\n0.000017 0.399874 0.333147 Mg\n0.399857 0.399874 0.333147 Mg\n0.000017 0.600143 0.333147 Mg\n0.600126 0.600143 0.333147 Mg\n0.399886 0.600113 0.333001 Mg\n0.200226 0.600113 0.333001 Mg\n0.399886 0.799774 0.333001 Mg\n0.800153 0.000077 0.333989 Mg\n0.199925 0.000077 0.333989 Mg\n0.199925 0.199848 0.333989 Mg\n0.999923 0.199848 0.333989 Mg\n0.999923 0.800076 0.333989 Mg\n0.800153 0.800076 0.333989 Mg\n0.066487 0.132973 0.500000 Mg\n0.666496 0.133155 0.500000 Mg\n0.466660 0.133156 0.500000 Mg\n0.266647 0.133324 0.500000 Mg\n0.866676 0.133324 0.500000 Mg\n0.266604 0.333275 0.500000 Mg\n0.066672 0.333276 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466660 0.333504 0.500000 Mg\n0.866844 0.333504 0.500000 Mg\n0.666496 0.533340 0.500000 Mg\n0.866844 0.533341 0.500000 Mg\n0.266590 0.533179 0.500000 Mg\n0.066690 0.533344 0.500000 Mg\n0.466655 0.533344 0.500000 Mg\n0.866676 0.733353 0.500000 Mg\n0.466821 0.733410 0.500000 Mg\n0.266590 0.733410 0.500000 Mg\n0.666725 0.733397 0.500000 Mg\n0.066672 0.733397 0.500000 Mg\n0.466655 0.933310 0.500000 Mg\n0.266604 0.933328 0.500000 Mg\n0.666725 0.933328 0.500000 Mg\n0.867027 0.933513 0.500000 Mg\n0.066487 0.933513 0.500000 Mg\n0.800153 0.000077 0.666011 Mg\n0.199925 0.000077 0.666011 Mg\n0.199925 0.199848 0.666011 Mg\n0.999923 0.199848 0.666011 Mg\n0.999923 0.800076 0.666011 Mg\n0.800153 0.800076 0.666011 Mg\n0.399886 0.600113 0.666999 Mg\n0.200226 0.600113 0.666999 Mg\n0.399886 0.799774 0.666999 Mg\n0.399857 0.999983 0.666853 Mg\n0.600126 0.999983 0.666853 Mg\n0.000017 0.399874 0.666853 Mg\n0.399857 0.399874 0.666853 Mg\n0.000017 0.600143 0.666853 Mg\n0.600126 0.600143 0.666853 Mg\n0.600129 0.200257 0.667031 Mg\n0.799743 0.399871 0.667031 Mg\n0.600129 0.399872 0.667031 Mg\n0.400023 0.200012 0.666945 Mg\n0.799988 0.200012 0.666945 Mg\n0.799988 0.599977 0.666945 Mg\n-0.000000 -0.000000 0.666885 Mg\n0.199850 0.399699 0.667225 Mg\n0.600301 0.800150 0.667225 Mg\n0.199850 0.800150 0.667225 Mg\n0.066839 0.133677 0.831649 Mg\n0.866322 0.933160 0.831649 Mg\n0.066839 0.933161 0.831649 Mg\n0.866343 0.133657 0.832706 Mg\n0.267315 0.133657 0.832706 Mg\n0.866343 0.732685 0.832706 Mg\n0.066821 0.533411 0.833570 Mg\n0.466589 0.533411 0.833570 Mg\n0.466589 0.933179 0.833570 Mg\n0.666667 0.333333 0.833555 Mg\n0.266553 0.533104 0.833637 Mg\n0.266553 0.733447 0.833637 Mg\n0.466896 0.733447 0.833637 Mg\n0.466778 0.133354 0.833713 Mg\n0.666576 0.133354 0.833713 Mg\n0.866646 0.333424 0.833713 Mg\n0.466778 0.333424 0.833713 Mg\n0.666576 0.533222 0.833713 Mg\n0.866646 0.533222 0.833713 Mg\n0.266540 0.332763 0.833829 Mg\n0.066224 0.332764 0.833829 Mg\n0.667236 0.733460 0.833829 Mg\n0.066224 0.733460 0.833829 Mg\n0.266540 0.933776 0.833829 Mg\n0.667236 0.933776 0.833829 Mg\n-0.000000 -0.000000 0.000000 Sb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 1.7974463059612154,
"density_atomic": 0.04337649687947029,
"volume": 3458.093917007707,
"volume_molar": 13.88341888634678,
"formula_full": "Mg149 Sb1",
"formula_reduced": "Mg149Sb",
"formula_anonymous": "AB149",
"energy": -247.0578695,
"energy_per_atom": -1.6470524633333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.8658695,
"band_gap": 0.2663000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.224000Z",
"spacegroup": 187
},
{
"id": "mp-1208709",
"created_at": "2022-09-04T14:44:27.532807Z",
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"nsites": 150,
"nelements": 3,
"elements": [
"Tb",
"B",
"O"
],
"chemical_system": "B-O-Tb",
"density": 6.05553619944877,
"density_atomic": 0.10829953648679029,
"volume": 1385.047479111751,
"volume_molar": 5.560633918996083,
"formula_full": "Tb20 B40 O90",
"formula_reduced": "Tb2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1296.67780317,
"energy_per_atom": -8.6445186878,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1234.84780317,
"band_gap": 5.5761,
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"total_magnetization": 0.0557193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.518000Z",
"spacegroup": 15
},
{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.7998243872229973,
"density_atomic": 0.04371134325235334,
"volume": 3431.603534442385,
"volume_molar": 13.777066344617035,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
"formula_anonymous": "AB149",
"energy": -251.6035373,
"energy_per_atom": -1.6773569153333334,
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"energy_uncorrected": -251.6035373,
"band_gap": 0.0977999999999998,
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"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
},
{
"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,
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"energy_uncorrected": -877.47026763,
"band_gap": 2.9172,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.071000Z",
"spacegroup": 173
},
{
"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,
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"formation_energy": null,
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"energy_uncorrected": -1044.56190483,
"band_gap": 0.0616000000000003,
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"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
}
]
}