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{
"id": "mp-1185581",
"created_at": "2022-09-04T14:45:30.332486Z",
"structure_string": "Mg149 Cd1\n1.0\n13.776031 -7.953600 0.000000\n-0.000000 15.907198 0.000000\n0.000000 0.000000 15.591952\nMg Cd\n149 1\ndirect\n0.199451 0.000656 0.000000 Mg\n0.801206 0.000656 0.000000 Mg\n0.199451 0.198794 0.000000 Mg\n0.999344 0.198794 0.000000 Mg\n0.399564 0.199782 0.000000 Mg\n0.800218 0.199782 0.000000 Mg\n0.599931 0.199862 0.000000 Mg\n0.199601 0.399203 0.000000 Mg\n0.399853 0.399921 0.000000 Mg\n0.000068 0.399922 0.000000 Mg\n0.599931 0.400069 0.000000 Mg\n0.800138 0.400069 0.000000 Mg\n0.400046 0.599954 0.000000 Mg\n0.199908 0.599954 0.000000 Mg\n0.000068 0.600146 0.000000 Mg\n0.600079 0.600147 0.000000 Mg\n0.800218 0.600436 0.000000 Mg\n0.400046 0.800092 0.000000 Mg\n0.199601 0.800398 0.000000 Mg\n0.600797 0.800399 0.000000 Mg\n0.999344 0.800548 0.000000 Mg\n0.801206 0.800549 0.000000 Mg\n0.399853 0.999932 0.000000 Mg\n0.600079 0.999932 0.000000 Mg\n0.066393 0.132786 0.166013 Mg\n0.867214 0.933607 0.166013 Mg\n0.066393 0.933607 0.166013 Mg\n0.266370 0.332811 0.166402 Mg\n0.066442 0.332811 0.166402 Mg\n0.066442 0.733630 0.166402 Mg\n0.667189 0.733630 0.166402 Mg\n0.667189 0.933559 0.166402 Mg\n0.266370 0.933559 0.166402 Mg\n0.466821 0.133349 0.166563 Mg\n0.666528 0.133349 0.166563 Mg\n0.466821 0.333472 0.166563 Mg\n0.866651 0.333472 0.166563 Mg\n0.666528 0.533179 0.166563 Mg\n0.866651 0.533179 0.166563 Mg\n0.666666 0.333333 0.166622 Mg\n0.466644 0.533355 0.166599 Mg\n0.066710 0.533356 0.166599 Mg\n0.466644 0.933290 0.166599 Mg\n0.266573 0.533148 0.166659 Mg\n0.266573 0.733426 0.166659 Mg\n0.466852 0.733426 0.166659 Mg\n0.866344 0.133656 0.167163 Mg\n0.267313 0.133656 0.167163 Mg\n0.866344 0.732687 0.167163 Mg\n0.000000 0.000000 0.332916 Mg\n0.199817 0.999963 0.333262 Mg\n0.800147 0.999963 0.333262 Mg\n0.000037 0.199853 0.333262 Mg\n0.199817 0.199853 0.333262 Mg\n0.800147 0.800183 0.333262 Mg\n0.000037 0.800183 0.333262 Mg\n0.399873 0.000033 0.333220 Mg\n0.600161 0.000033 0.333220 Mg\n0.999967 0.399839 0.333220 Mg\n0.399873 0.399840 0.333220 Mg\n0.999967 0.600126 0.333220 Mg\n0.600161 0.600126 0.333220 Mg\n0.199957 0.399914 0.333229 Mg\n0.199957 0.800043 0.333229 Mg\n0.600085 0.800043 0.333229 Mg\n0.600007 0.200015 0.333280 Mg\n0.600007 0.399993 0.333280 Mg\n0.799985 0.399993 0.333280 Mg\n0.799980 0.200020 0.333397 Mg\n0.400039 0.200020 0.333397 Mg\n0.799980 0.599961 0.333397 Mg\n0.400004 0.599996 0.333409 Mg\n0.199993 0.599997 0.333409 Mg\n0.400004 0.800007 0.333409 Mg\n0.066635 0.133269 0.500000 Mg\n0.866692 0.133308 0.500000 Mg\n0.266616 0.133308 0.500000 Mg\n0.466750 0.133325 0.500000 Mg\n0.666576 0.133325 0.500000 Mg\n0.266709 0.333269 0.500000 Mg\n0.066560 0.333269 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866675 0.333424 0.500000 Mg\n0.466750 0.333425 0.500000 Mg\n0.866675 0.533250 0.500000 Mg\n0.666576 0.533251 0.500000 Mg\n0.466718 0.533282 0.500000 Mg\n0.066565 0.533283 0.500000 Mg\n0.266620 0.533241 0.500000 Mg\n0.066560 0.733291 0.500000 Mg\n0.666731 0.733291 0.500000 Mg\n0.266620 0.733379 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.866692 0.733383 0.500000 Mg\n0.866731 0.933365 0.500000 Mg\n0.066635 0.933365 0.500000 Mg\n0.666731 0.933440 0.500000 Mg\n0.266709 0.933440 0.500000 Mg\n0.466718 0.933436 0.500000 Mg\n0.400004 0.599996 0.666591 Mg\n0.199993 0.599997 0.666591 Mg\n0.400004 0.800007 0.666591 Mg\n0.799980 0.200020 0.666603 Mg\n0.400039 0.200020 0.666603 Mg\n0.799980 0.599961 0.666603 Mg\n0.600007 0.200015 0.666720 Mg\n0.600007 0.399993 0.666720 Mg\n0.799985 0.399993 0.666720 Mg\n0.199957 0.399914 0.666770 Mg\n0.199957 0.800043 0.666770 Mg\n0.600085 0.800043 0.666770 Mg\n0.399873 0.000033 0.666780 Mg\n0.600161 0.000033 0.666780 Mg\n0.999967 0.399839 0.666780 Mg\n0.399873 0.399840 0.666780 Mg\n0.999967 0.600126 0.666780 Mg\n0.600161 0.600126 0.666780 Mg\n0.199817 0.999963 0.666738 Mg\n0.800147 0.999963 0.666738 Mg\n0.000037 0.199853 0.666738 Mg\n0.199817 0.199853 0.666738 Mg\n0.800147 0.800183 0.666738 Mg\n0.000037 0.800183 0.666738 Mg\n0.000000 0.000000 0.667084 Mg\n0.866344 0.133656 0.832837 Mg\n0.267313 0.133656 0.832837 Mg\n0.866344 0.732687 0.832837 Mg\n0.266573 0.533148 0.833341 Mg\n0.266573 0.733426 0.833341 Mg\n0.466852 0.733426 0.833341 Mg\n0.466644 0.533355 0.833401 Mg\n0.066710 0.533356 0.833401 Mg\n0.466644 0.933290 0.833401 Mg\n0.666666 0.333333 0.833378 Mg\n0.466821 0.133349 0.833437 Mg\n0.666528 0.133349 0.833437 Mg\n0.466821 0.333472 0.833437 Mg\n0.866651 0.333472 0.833437 Mg\n0.666528 0.533179 0.833437 Mg\n0.866651 0.533179 0.833437 Mg\n0.266370 0.332811 0.833598 Mg\n0.066442 0.332811 0.833598 Mg\n0.066442 0.733630 0.833598 Mg\n0.667189 0.733630 0.833598 Mg\n0.667189 0.933559 0.833598 Mg\n0.266370 0.933559 0.833598 Mg\n0.066393 0.132786 0.833987 Mg\n0.867214 0.933607 0.833987 Mg\n0.066393 0.933607 0.833987 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 1.8146312055263185,
"density_atomic": 0.04390085430829865,
"volume": 3416.7900001810503,
"volume_molar": 13.717593552300475,
"formula_full": "Mg149 Cd1",
"formula_reduced": "Mg149Cd",
"formula_anonymous": "AB149",
"energy": -243.7273635,
"energy_per_atom": -1.6248490899999999,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.5811999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.743000Z",
"spacegroup": 187
},
{
"id": "mp-1185632",
"created_at": "2022-09-04T14:39:38.047169Z",
"structure_string": "Mg149 Se1\n1.0\n13.778398 -7.954998 0.000000\n-0.000029 15.909947 -0.000000\n0.000000 -0.000000 15.585241\nMg Se\n149 1\ndirect\n0.800609 0.001639 0.000000 Mg\n0.201030 0.001640 -0.000000 Mg\n0.201030 0.199391 -0.000000 Mg\n0.998359 0.199391 0.000000 Mg\n0.800135 0.199864 -0.000000 Mg\n0.399729 0.199865 0.000000 Mg\n0.600289 0.200578 0.000000 Mg\n0.199283 0.398566 0.000000 Mg\n0.799422 0.399712 0.000000 Mg\n0.600290 0.399711 -0.000000 Mg\n0.400339 0.400661 0.000000 Mg\n0.000323 0.400661 0.000000 Mg\n0.599339 0.599661 -0.000000 Mg\n0.000323 0.599662 0.000000 Mg\n0.399709 0.600290 0.000000 Mg\n0.200581 0.600291 -0.000000 Mg\n0.800135 0.600271 -0.000000 Mg\n0.800609 0.798969 -0.000000 Mg\n0.998360 0.798970 0.000000 Mg\n0.399709 0.799419 -0.000000 Mg\n0.199283 0.800718 0.000000 Mg\n0.601434 0.800717 -0.000000 Mg\n0.400339 0.999677 -0.000000 Mg\n0.599339 0.999677 0.000000 Mg\n0.066181 0.332322 0.165961 Mg\n0.266142 0.332323 0.165961 Mg\n0.667677 0.733858 0.165961 Mg\n0.066181 0.733858 0.165961 Mg\n0.667677 0.933819 0.165961 Mg\n0.266143 0.933819 0.165961 Mg\n0.266436 0.532874 0.166109 Mg\n0.266436 0.733563 0.166109 Mg\n0.467126 0.733564 0.166109 Mg\n0.666667 0.333333 0.166129 Mg\n0.666842 0.133434 0.166168 Mg\n0.466593 0.133434 0.166168 Mg\n0.866565 0.333158 0.166168 Mg\n0.466593 0.333159 0.166168 Mg\n0.866566 0.533407 0.166168 Mg\n0.666842 0.533407 0.166168 Mg\n0.466554 0.533446 0.166330 Mg\n0.066892 0.533446 0.166330 Mg\n0.466554 0.933108 0.166330 Mg\n0.066128 0.132256 0.166780 Mg\n0.867744 0.933872 0.166780 Mg\n0.066128 0.933872 0.166780 Mg\n0.266781 0.133391 0.167167 Mg\n0.866609 0.133391 0.167167 Mg\n0.866609 0.733219 0.167167 Mg\n-0.000000 0.000000 0.331610 Mg\n0.199839 0.399680 0.332498 Mg\n0.600320 0.800160 0.332498 Mg\n0.199840 0.800159 0.332498 Mg\n0.399773 0.199887 0.332838 Mg\n0.800114 0.199887 0.332838 Mg\n0.800114 0.600227 0.332838 Mg\n0.600178 0.200357 0.332837 Mg\n0.600178 0.399821 0.332837 Mg\n0.799642 0.399821 0.332837 Mg\n0.200300 0.600149 0.332831 Mg\n0.399850 0.600150 0.332831 Mg\n0.399850 0.799700 0.332831 Mg\n0.399898 0.999892 0.333163 Mg\n0.599993 0.999892 0.333163 Mg\n0.399898 0.400007 0.333163 Mg\n0.000109 0.400008 0.333163 Mg\n0.599993 0.600102 0.333163 Mg\n0.000109 0.600101 0.333163 Mg\n0.199830 0.999899 0.333791 Mg\n0.800069 0.999899 0.333791 Mg\n0.199830 0.199931 0.333791 Mg\n0.000101 0.199931 0.333791 Mg\n0.000101 0.800170 0.333791 Mg\n0.800069 0.800170 0.333791 Mg\n0.066431 0.132862 0.500000 Mg\n0.866634 0.133365 0.500000 Mg\n0.266730 0.133366 0.500000 Mg\n0.666554 0.133173 0.500000 Mg\n0.466619 0.133173 0.500000 Mg\n0.266436 0.333239 0.500000 Mg\n0.066802 0.333239 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866827 0.333446 0.500000 Mg\n0.466619 0.333446 0.500000 Mg\n0.866827 0.533381 0.500000 Mg\n0.666554 0.533381 0.500000 Mg\n0.266524 0.533048 0.500000 Mg\n0.066714 0.533357 0.500000 Mg\n0.466643 0.533357 0.500000 Mg\n0.866634 0.733270 0.500000 Mg\n0.466952 0.733476 0.500000 Mg\n0.266524 0.733476 0.500000 Mg\n0.066802 0.733562 0.500000 Mg\n0.666760 0.733563 0.500000 Mg\n0.466643 0.933286 0.500000 Mg\n0.266436 0.933197 0.500000 Mg\n0.666760 0.933198 0.500000 Mg\n0.066431 0.933569 0.500000 Mg\n0.867138 0.933569 0.500000 Mg\n0.199830 0.999899 0.666208 Mg\n0.800069 0.999899 0.666208 Mg\n0.199830 0.199931 0.666208 Mg\n0.000101 0.199931 0.666208 Mg\n0.000101 0.800170 0.666207 Mg\n0.800069 0.800170 0.666208 Mg\n0.399898 0.999892 0.666836 Mg\n0.599993 0.999892 0.666836 Mg\n0.399898 0.400007 0.666836 Mg\n0.000110 0.400008 0.666836 Mg\n0.599993 0.600102 0.666836 Mg\n0.000110 0.600102 0.666836 Mg\n0.200300 0.600150 0.667168 Mg\n0.399850 0.600151 0.667168 Mg\n0.399850 0.799699 0.667169 Mg\n0.600178 0.200357 0.667163 Mg\n0.600178 0.399821 0.667163 Mg\n0.799643 0.399821 0.667163 Mg\n0.399773 0.199887 0.667162 Mg\n0.800114 0.199887 0.667162 Mg\n0.800114 0.600227 0.667162 Mg\n0.199840 0.399680 0.667502 Mg\n0.600320 0.800159 0.667502 Mg\n0.199839 0.800159 0.667502 Mg\n0.000000 -0.000000 0.668389 Mg\n0.266781 0.133391 0.832833 Mg\n0.866609 0.133391 0.832833 Mg\n0.866609 0.733219 0.832833 Mg\n0.066128 0.132256 0.833220 Mg\n0.867744 0.933872 0.833220 Mg\n0.066128 0.933873 0.833220 Mg\n0.466554 0.533446 0.833669 Mg\n0.066891 0.533446 0.833669 Mg\n0.466554 0.933108 0.833669 Mg\n0.666842 0.133434 0.833832 Mg\n0.466593 0.133434 0.833832 Mg\n0.866566 0.333159 0.833832 Mg\n0.466593 0.333159 0.833832 Mg\n0.866566 0.533408 0.833832 Mg\n0.666841 0.533407 0.833832 Mg\n0.666667 0.333333 0.833872 Mg\n0.266437 0.532874 0.833892 Mg\n0.266436 0.733563 0.833891 Mg\n0.467126 0.733563 0.833891 Mg\n0.066181 0.332322 0.834039 Mg\n0.266142 0.332323 0.834039 Mg\n0.667677 0.733857 0.834039 Mg\n0.066181 0.733858 0.834039 Mg\n0.667677 0.933819 0.834039 Mg\n0.266142 0.933819 0.834039 Mg\n-0.000000 -0.000000 -0.000000 Se\n",
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"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 1.7985306066199487,
"density_atomic": 0.04390467183177172,
"volume": 3416.4929093366354,
"volume_molar": 13.716400803711425,
"formula_full": "Mg149 Se1",
"formula_reduced": "Mg149Se",
"formula_anonymous": "AB149",
"energy": -246.87569332,
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"band_gap": 0.1716000000000002,
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"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.801000Z",
"spacegroup": 187
},
{
"id": "mp-1185627",
"created_at": "2022-09-04T14:42:17.336873Z",
"structure_string": "Mg149 Mn1\n1.0\n13.758122 -7.943258 0.000000\n0.000000 15.886518 -0.000000\n0.000000 0.000000 15.621069\nMg Mn\n149 1\ndirect\n0.601964 0.000111 -0.000000 Mg\n0.398147 0.000111 -0.000000 Mg\n0.808258 0.000772 -0.000000 Mg\n0.192514 0.000772 -0.000000 Mg\n0.999229 0.191742 -0.000000 Mg\n0.192514 0.191743 -0.000000 Mg\n0.599853 0.199706 -0.000000 Mg\n0.398933 0.199466 -0.000000 Mg\n0.800534 0.199466 -0.000000 Mg\n0.398147 0.398036 -0.000000 Mg\n0.999889 0.398037 -0.000000 Mg\n0.199163 0.398325 -0.000000 Mg\n0.599853 0.400146 -0.000000 Mg\n0.800294 0.400146 -0.000000 Mg\n0.399999 0.600001 -0.000000 Mg\n0.200002 0.600002 -0.000000 Mg\n0.800534 0.601067 -0.000000 Mg\n0.999889 0.601852 -0.000000 Mg\n0.601964 0.601853 -0.000000 Mg\n0.399999 0.799998 -0.000000 Mg\n0.199163 0.800837 -0.000000 Mg\n0.601675 0.800837 -0.000000 Mg\n0.808258 0.807486 -0.000000 Mg\n0.999229 0.807486 -0.000000 Mg\n0.064024 0.128048 0.157760 Mg\n0.064024 0.935975 0.157760 Mg\n0.871952 0.935976 0.157760 Mg\n0.265833 0.332593 0.165998 Mg\n0.066761 0.332594 0.165998 Mg\n0.667406 0.734167 0.165998 Mg\n0.066761 0.734167 0.165998 Mg\n0.265833 0.933239 0.165998 Mg\n0.667406 0.933240 0.165998 Mg\n0.466684 0.533316 0.166444 Mg\n0.066632 0.533316 0.166444 Mg\n0.466684 0.933368 0.166444 Mg\n0.666667 0.333333 0.166074 Mg\n0.266712 0.533424 0.166232 Mg\n0.466576 0.733288 0.166232 Mg\n0.266712 0.733288 0.166232 Mg\n0.466911 0.133580 0.166527 Mg\n0.666669 0.133580 0.166527 Mg\n0.466911 0.333331 0.166527 Mg\n0.866420 0.333331 0.166527 Mg\n0.866420 0.533089 0.166527 Mg\n0.666669 0.533089 0.166527 Mg\n0.267993 0.133996 0.166145 Mg\n0.866004 0.133996 0.166145 Mg\n0.866004 0.732007 0.166145 Mg\n0.199276 0.199501 0.331722 Mg\n0.000225 0.199501 0.331722 Mg\n0.000225 0.800724 0.331722 Mg\n0.800499 0.800724 0.331722 Mg\n0.199276 0.999775 0.331722 Mg\n0.800499 0.999776 0.331722 Mg\n-0.000000 0.000000 0.332950 Mg\n0.000200 0.399453 0.332743 Mg\n0.399254 0.399453 0.332743 Mg\n0.000200 0.600747 0.332743 Mg\n0.600547 0.600747 0.332743 Mg\n0.600547 0.999800 0.332743 Mg\n0.399254 0.999800 0.332743 Mg\n0.599709 0.199418 0.333055 Mg\n0.599709 0.400291 0.333055 Mg\n0.800582 0.400291 0.333055 Mg\n0.200122 0.400244 0.333333 Mg\n0.599756 0.799878 0.333333 Mg\n0.200122 0.799878 0.333333 Mg\n0.800153 0.199846 0.333276 Mg\n0.399694 0.199846 0.333276 Mg\n0.800153 0.600306 0.333276 Mg\n0.399985 0.600015 0.333001 Mg\n0.200030 0.600015 0.333001 Mg\n0.399985 0.799970 0.333001 Mg\n0.066617 0.133235 0.500000 Mg\n0.266681 0.133341 0.500000 Mg\n0.866659 0.133341 0.500000 Mg\n0.666877 0.133833 0.500000 Mg\n0.466957 0.133834 0.500000 Mg\n0.066309 0.332957 0.500000 Mg\n0.266648 0.332958 0.500000 Mg\n0.466957 0.333122 0.500000 Mg\n0.866166 0.333122 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266359 0.532717 0.500000 Mg\n0.467487 0.532513 0.500000 Mg\n0.065026 0.532513 0.500000 Mg\n0.666877 0.533042 0.500000 Mg\n0.866166 0.533043 0.500000 Mg\n0.467284 0.733641 0.500000 Mg\n0.266359 0.733642 0.500000 Mg\n0.066309 0.733352 0.500000 Mg\n0.667042 0.733352 0.500000 Mg\n0.866659 0.733319 0.500000 Mg\n0.866765 0.933382 0.500000 Mg\n0.066617 0.933383 0.500000 Mg\n0.667042 0.933690 0.500000 Mg\n0.266648 0.933690 0.500000 Mg\n0.467487 0.934974 0.500000 Mg\n0.399985 0.600015 0.667000 Mg\n0.200030 0.600015 0.667000 Mg\n0.399985 0.799970 0.667000 Mg\n0.800153 0.199846 0.666724 Mg\n0.399694 0.199846 0.666724 Mg\n0.800153 0.600306 0.666724 Mg\n0.200122 0.400244 0.666667 Mg\n0.599756 0.799878 0.666667 Mg\n0.200122 0.799878 0.666667 Mg\n0.599709 0.199418 0.666945 Mg\n0.599709 0.400291 0.666945 Mg\n0.800582 0.400291 0.666945 Mg\n0.000200 0.399453 0.667257 Mg\n0.399254 0.399453 0.667257 Mg\n0.000200 0.600747 0.667257 Mg\n0.600547 0.600747 0.667257 Mg\n0.600547 0.999800 0.667257 Mg\n0.399254 0.999800 0.667257 Mg\n-0.000000 0.000000 0.667050 Mg\n0.199276 0.199501 0.668279 Mg\n0.000225 0.199501 0.668279 Mg\n0.000225 0.800724 0.668279 Mg\n0.800499 0.800724 0.668279 Mg\n0.199276 0.999775 0.668279 Mg\n0.800499 0.999776 0.668279 Mg\n0.267993 0.133996 0.833855 Mg\n0.866004 0.133996 0.833855 Mg\n0.866004 0.732007 0.833855 Mg\n0.466911 0.133580 0.833473 Mg\n0.666669 0.133580 0.833473 Mg\n0.466911 0.333331 0.833473 Mg\n0.866420 0.333331 0.833473 Mg\n0.866420 0.533089 0.833473 Mg\n0.666669 0.533089 0.833473 Mg\n0.266712 0.533424 0.833768 Mg\n0.466576 0.733288 0.833768 Mg\n0.266712 0.733288 0.833768 Mg\n0.666667 0.333333 0.833926 Mg\n0.466684 0.533316 0.833556 Mg\n0.066632 0.533316 0.833556 Mg\n0.466684 0.933368 0.833556 Mg\n0.265833 0.332593 0.834002 Mg\n0.066761 0.332594 0.834002 Mg\n0.667406 0.734167 0.834002 Mg\n0.066761 0.734167 0.834002 Mg\n0.265833 0.933239 0.834002 Mg\n0.667406 0.933240 0.834002 Mg\n0.064024 0.128048 0.842241 Mg\n0.064024 0.935975 0.842241 Mg\n0.871952 0.935976 0.842241 Mg\n-0.000000 0.000000 -0.000000 Mn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.7880152800135996,
"density_atomic": 0.043933179306376344,
"volume": 3414.276006613284,
"volume_molar": 13.707500470210592,
"formula_full": "Mg149 Mn1",
"formula_reduced": "Mg149Mn",
"formula_anonymous": "AB149",
"energy": -249.37907755,
"energy_per_atom": -1.6625271836666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.37907755,
"band_gap": 0.1001999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.00052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.694000Z",
"spacegroup": 187
},
{
"id": "mp-1185639",
"created_at": "2022-09-04T14:40:08.800949Z",
"structure_string": "Mg149 Ti1\n1.0\n13.773663 -7.952292 0.000000\n-0.000049 15.904496 0.000000\n0.000000 0.000000 15.583818\nMg Ti\n149 1\ndirect\n0.601680 0.000201 0.000000 Mg\n0.398522 0.000198 0.000000 Mg\n0.000406 0.196420 0.000000 Mg\n0.196010 0.196417 0.000000 Mg\n0.599778 0.199559 0.000000 Mg\n0.400090 0.200044 0.000000 Mg\n0.799956 0.200042 0.000000 Mg\n0.999800 0.398320 0.000000 Mg\n0.398520 0.398320 0.000000 Mg\n0.199882 0.399763 0.000000 Mg\n0.800441 0.400222 0.000000 Mg\n0.599781 0.400222 0.000000 Mg\n0.199882 0.599942 0.000000 Mg\n0.400060 0.599941 0.000000 Mg\n0.799956 0.599911 0.000000 Mg\n0.601678 0.601476 0.000000 Mg\n0.999800 0.601478 0.000000 Mg\n0.400059 0.800121 0.000000 Mg\n0.600235 0.800117 0.000000 Mg\n0.199881 0.800117 0.000000 Mg\n0.000408 0.803986 0.000000 Mg\n0.803582 0.803988 0.000000 Mg\n0.196009 0.999587 0.000000 Mg\n0.803577 0.999591 0.000000 Mg\n0.065374 0.130748 0.162945 Mg\n0.065374 0.934624 0.162944 Mg\n0.869251 0.934623 0.162943 Mg\n0.266477 0.133237 0.165905 Mg\n0.866761 0.133240 0.165903 Mg\n0.866761 0.733521 0.165905 Mg\n0.066650 0.533324 0.166486 Mg\n0.466677 0.533326 0.166489 Mg\n0.466674 0.933349 0.166488 Mg\n0.666667 0.333334 0.166312 Mg\n0.266216 0.333303 0.166547 Mg\n0.067084 0.333303 0.166545 Mg\n0.067084 0.733781 0.166545 Mg\n0.666695 0.733779 0.166545 Mg\n0.666697 0.932916 0.166543 Mg\n0.266221 0.932917 0.166544 Mg\n0.666975 0.133268 0.166658 Mg\n0.466292 0.133270 0.166657 Mg\n0.466293 0.333025 0.166658 Mg\n0.866731 0.333024 0.166657 Mg\n0.666975 0.533706 0.166660 Mg\n0.866734 0.533709 0.166658 Mg\n0.266727 0.533451 0.166743 Mg\n0.466551 0.733275 0.166741 Mg\n0.266727 0.733275 0.166741 Mg\n0.199373 0.199638 0.332014 Mg\n0.000265 0.199636 0.332015 Mg\n0.800366 0.800628 0.332013 Mg\n0.000260 0.800627 0.332014 Mg\n0.800366 0.999737 0.332012 Mg\n0.199370 0.999736 0.332013 Mg\n0.600184 0.999986 0.333108 Mg\n0.399799 0.999983 0.333106 Mg\n0.000015 0.399816 0.333107 Mg\n0.399798 0.399815 0.333108 Mg\n0.600185 0.600202 0.333105 Mg\n0.000016 0.600202 0.333106 Mg\n0.599916 0.199832 0.333135 Mg\n0.599918 0.400084 0.333136 Mg\n0.800168 0.400086 0.333134 Mg\n-0.000000 -0.000001 0.333414 Mg\n0.399861 0.199931 0.333386 Mg\n0.800069 0.199929 0.333383 Mg\n0.800067 0.600139 0.333382 Mg\n0.200127 0.400255 0.333602 Mg\n0.599747 0.799874 0.333602 Mg\n0.200127 0.799873 0.333601 Mg\n0.199897 0.599948 0.333479 Mg\n0.400050 0.599951 0.333481 Mg\n0.400051 0.800103 0.333479 Mg\n0.866871 0.133128 0.500000 Mg\n0.266256 0.133127 0.500000 Mg\n0.066613 0.133224 0.500000 Mg\n0.667075 0.133869 0.500000 Mg\n0.466797 0.133871 0.500000 Mg\n0.066406 0.332833 0.500000 Mg\n0.266429 0.332833 0.500000 Mg\n0.866132 0.332927 0.500000 Mg\n0.466797 0.332928 0.500000 Mg\n0.666667 0.333332 0.500000 Mg\n0.467064 0.532938 0.500000 Mg\n0.065874 0.532935 0.500000 Mg\n0.266473 0.532942 0.500000 Mg\n0.667074 0.533205 0.500000 Mg\n0.866134 0.533206 0.500000 Mg\n0.467057 0.733529 0.500000 Mg\n0.266469 0.733527 0.500000 Mg\n0.066405 0.733571 0.500000 Mg\n0.667168 0.733573 0.500000 Mg\n0.866874 0.733745 0.500000 Mg\n0.866780 0.933390 0.500000 Mg\n0.066616 0.933387 0.500000 Mg\n0.667167 0.933595 0.500000 Mg\n0.266429 0.933598 0.500000 Mg\n0.467065 0.934127 0.500000 Mg\n0.199897 0.599948 0.666521 Mg\n0.400050 0.599951 0.666519 Mg\n0.400051 0.800103 0.666521 Mg\n0.200127 0.400255 0.666398 Mg\n0.599747 0.799874 0.666398 Mg\n0.200127 0.799873 0.666399 Mg\n0.399861 0.199931 0.666614 Mg\n0.800069 0.199929 0.666616 Mg\n0.800067 0.600139 0.666618 Mg\n-0.000000 -0.000001 0.666586 Mg\n0.599916 0.199832 0.666865 Mg\n0.599918 0.400084 0.666864 Mg\n0.800168 0.400086 0.666866 Mg\n0.600184 0.999986 0.666892 Mg\n0.399799 0.999983 0.666894 Mg\n0.000015 0.399816 0.666893 Mg\n0.399798 0.399815 0.666892 Mg\n0.600185 0.600202 0.666895 Mg\n0.000016 0.600202 0.666894 Mg\n0.199373 0.199638 0.667986 Mg\n0.000265 0.199636 0.667985 Mg\n0.800366 0.800628 0.667987 Mg\n0.000260 0.800627 0.667986 Mg\n0.800366 0.999737 0.667988 Mg\n0.199370 0.999736 0.667987 Mg\n0.266727 0.533451 0.833257 Mg\n0.466551 0.733275 0.833259 Mg\n0.266727 0.733275 0.833259 Mg\n0.666975 0.133268 0.833342 Mg\n0.466292 0.133270 0.833343 Mg\n0.466293 0.333025 0.833342 Mg\n0.866731 0.333024 0.833343 Mg\n0.666975 0.533706 0.833340 Mg\n0.866734 0.533709 0.833342 Mg\n0.266216 0.333303 0.833453 Mg\n0.067084 0.333303 0.833455 Mg\n0.067084 0.733781 0.833455 Mg\n0.666695 0.733779 0.833455 Mg\n0.666697 0.932916 0.833457 Mg\n0.266221 0.932917 0.833456 Mg\n0.666667 0.333334 0.833688 Mg\n0.066650 0.533324 0.833514 Mg\n0.466677 0.533326 0.833511 Mg\n0.466674 0.933349 0.833512 Mg\n0.266477 0.133237 0.834095 Mg\n0.866761 0.133240 0.834097 Mg\n0.866761 0.733521 0.834095 Mg\n0.065374 0.130748 0.837055 Mg\n0.065374 0.934624 0.837056 Mg\n0.869251 0.934623 0.837057 Mg\n0.000001 0.000002 0.000000 Ti\n",
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"elements": [
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],
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"density": 1.7848070777448541,
"density_atomic": 0.043938861516838214,
"volume": 3413.834469573526,
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"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
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"energy": -249.39406402,
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"updated_at": "2021-11-28T01:34:46.475000Z",
"spacegroup": 187
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{
"id": "mp-29827",
"created_at": "2022-09-04T14:39:17.975676Z",
"structure_string": "Rb16 Hg20 Te52\n1.0\n9.372655 0.000000 0.000000\n0.000000 10.260309 0.000000\n0.000000 0.000000 35.491478\nRb Hg Te\n16 20 52\ndirect\n0.507133 0.725597 0.984853 Rb\n0.007133 0.274403 0.015147 Rb\n0.992867 0.225597 0.515147 Rb\n0.492867 0.774403 0.484853 Rb\n0.492867 0.274403 0.015147 Rb\n0.992867 0.725597 0.984853 Rb\n0.007133 0.774403 0.484853 Rb\n0.507133 0.225597 0.515147 Rb\n0.750000 0.082988 0.840396 Rb\n0.250000 0.917012 0.159604 Rb\n0.750000 0.582988 0.659604 Rb\n0.250000 0.417012 0.340396 Rb\n0.250000 0.587905 0.753402 Rb\n0.750000 0.412095 0.246598 Rb\n0.250000 0.087905 0.746598 Rb\n0.750000 0.912095 0.253402 Rb\n0.750000 0.444113 0.802908 Hg\n0.250000 0.555887 0.197092 Hg\n0.750000 0.944113 0.697092 Hg\n0.250000 0.055887 0.302908 Hg\n0.475201 0.290905 0.903070 Hg\n0.975201 0.709095 0.096930 Hg\n0.024799 0.790905 0.596930 Hg\n0.524799 0.209095 0.403070 Hg\n0.524799 0.709095 0.096930 Hg\n0.024799 0.290905 0.903070 Hg\n0.975201 0.209095 0.403070 Hg\n0.475201 0.790905 0.596930 Hg\n0.491793 0.627664 0.855523 Hg\n0.991793 0.372336 0.144477 Hg\n0.008207 0.127664 0.644477 Hg\n0.508207 0.872336 0.355523 Hg\n0.508207 0.372336 0.144477 Hg\n0.008207 0.627664 0.855523 Hg\n0.991793 0.872336 0.355523 Hg\n0.491793 0.127664 0.644477 Hg\n0.472425 0.370342 0.824684 Te\n0.972425 0.629658 0.175316 Te\n0.027575 0.870342 0.675316 Te\n0.527575 0.129658 0.324684 Te\n0.527575 0.629658 0.175316 Te\n0.027575 0.370342 0.824684 Te\n0.972425 0.129658 0.324684 Te\n0.472425 0.870342 0.675316 Te\n0.250000 0.430476 0.941814 Te\n0.750000 0.569524 0.058186 Te\n0.250000 0.930476 0.558186 Te\n0.750000 0.069524 0.441814 Te\n0.750000 0.640432 0.903710 Te\n0.250000 0.359568 0.096290 Te\n0.750000 0.140432 0.596290 Te\n0.250000 0.859568 0.403710 Te\n0.750000 0.393510 0.936935 Te\n0.250000 0.606490 0.063065 Te\n0.750000 0.893510 0.563065 Te\n0.250000 0.106490 0.436935 Te\n0.250000 0.705164 0.901032 Te\n0.750000 0.294836 0.098968 Te\n0.250000 0.205164 0.598968 Te\n0.750000 0.794836 0.401032 Te\n0.250000 0.946730 0.855241 Te\n0.750000 0.053270 0.144759 Te\n0.250000 0.446730 0.644759 Te\n0.750000 0.553270 0.355241 Te\n0.750000 0.705447 0.765515 Te\n0.250000 0.294553 0.234485 Te\n0.750000 0.205447 0.734485 Te\n0.250000 0.794553 0.265515 Te\n0.502957 0.833400 0.801948 Te\n0.002957 0.166600 0.198052 Te\n0.997043 0.333400 0.698052 Te\n0.497043 0.666600 0.301948 Te\n0.497043 0.166600 0.198052 Te\n0.997043 0.833400 0.801948 Te\n0.002957 0.666600 0.301948 Te\n0.502957 0.333400 0.698052 Te\n0.750000 0.037407 0.968380 Te\n0.250000 0.962593 0.031620 Te\n0.750000 0.537407 0.531620 Te\n0.250000 0.462593 0.468380 Te\n0.505574 0.020914 0.920619 Te\n0.005574 0.979086 0.079381 Te\n0.994426 0.520914 0.579381 Te\n0.494426 0.479086 0.420619 Te\n0.494426 0.979086 0.079381 Te\n0.994426 0.020914 0.920619 Te\n0.005574 0.479086 0.420619 Te\n0.505574 0.520914 0.579381 Te\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Rb",
"Hg",
"Te"
],
"chemical_system": "Hg-Rb-Te",
"density": 5.845303868133963,
"density_atomic": 0.025783122692131753,
"volume": 3413.085414469792,
"volume_molar": 23.356909990727303,
"formula_full": "Rb16 Hg20 Te52",
"formula_reduced": "Rb4Hg5Te13",
"formula_anonymous": "A4B5C13",
"energy": -242.00310713,
"energy_per_atom": -2.7500353082954545,
"energy_above_hull": null,
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"energy_uncorrected": -220.05910713,
"band_gap": 0.6505000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0548754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.524000Z",
"spacegroup": 62
},
{
"id": "mp-1185635",
"created_at": "2022-09-04T14:39:32.362716Z",
"structure_string": "Mg149 Tl1\n1.0\n13.782338 -7.957352 0.000000\n-0.000098 15.914535 0.000000\n0.000000 0.000000 15.560781\nMg Tl\n149 1\ndirect\n0.798995 0.000688 -0.000000 Mg\n0.201693 0.000687 -0.000000 Mg\n0.400130 0.200065 -0.000000 Mg\n0.799935 0.200065 -0.000000 Mg\n0.600028 0.200058 -0.000000 Mg\n0.201692 0.201005 -0.000000 Mg\n0.999311 0.201006 -0.000000 Mg\n0.199751 0.399502 -0.000000 Mg\n0.799942 0.399972 -0.000000 Mg\n0.600028 0.399971 -0.000000 Mg\n0.400353 0.400398 -0.000000 Mg\n0.000047 0.400400 -0.000000 Mg\n0.599601 0.599648 -0.000000 Mg\n0.000046 0.599647 -0.000000 Mg\n0.799934 0.599869 -0.000000 Mg\n0.199980 0.599988 -0.000000 Mg\n0.400009 0.599991 -0.000000 Mg\n0.999313 0.798308 -0.000000 Mg\n0.798996 0.798308 -0.000000 Mg\n0.400010 0.800019 -0.000000 Mg\n0.600501 0.800250 -0.000000 Mg\n0.199750 0.800250 -0.000000 Mg\n0.400354 0.999955 -0.000000 Mg\n0.599602 0.999953 -0.000000 Mg\n0.066469 0.333240 0.166559 Mg\n0.266772 0.333240 0.166559 Mg\n0.066469 0.733228 0.166559 Mg\n0.666760 0.733230 0.166559 Mg\n0.666760 0.933531 0.166559 Mg\n0.266771 0.933531 0.166560 Mg\n0.466779 0.133312 0.166611 Mg\n0.666533 0.133313 0.166611 Mg\n0.866689 0.333466 0.166611 Mg\n0.466779 0.333468 0.166611 Mg\n0.666533 0.533222 0.166610 Mg\n0.866688 0.533222 0.166611 Mg\n0.666667 0.333333 0.166761 Mg\n0.266651 0.533301 0.166734 Mg\n0.466699 0.733349 0.166734 Mg\n0.266650 0.733348 0.166734 Mg\n0.066766 0.533383 0.166676 Mg\n0.466616 0.533384 0.166676 Mg\n0.466617 0.933234 0.166676 Mg\n0.866408 0.133590 0.167132 Mg\n0.267181 0.133591 0.167132 Mg\n0.866409 0.732817 0.167132 Mg\n0.067012 0.134024 0.168051 Mg\n0.865976 0.932988 0.168051 Mg\n0.067011 0.932987 0.168052 Mg\n0.199936 0.399872 0.333181 Mg\n0.600127 0.800064 0.333182 Mg\n0.199936 0.800064 0.333182 Mg\n0.600057 0.200113 0.333272 Mg\n0.799887 0.399942 0.333272 Mg\n0.600056 0.399944 0.333272 Mg\n0.600080 0.000042 0.333309 Mg\n0.399961 0.000042 0.333310 Mg\n0.399962 0.399920 0.333310 Mg\n0.999958 0.399920 0.333311 Mg\n0.600080 0.600038 0.333310 Mg\n0.999958 0.600038 0.333310 Mg\n0.400147 0.200074 0.333337 Mg\n0.799926 0.200073 0.333337 Mg\n0.799927 0.599854 0.333336 Mg\n-0.000000 0.000000 0.333441 Mg\n0.200061 0.600030 0.333391 Mg\n0.399968 0.600030 0.333392 Mg\n0.399969 0.799938 0.333392 Mg\n0.200050 0.000090 0.333816 Mg\n0.800041 0.000092 0.333817 Mg\n0.999911 0.199960 0.333816 Mg\n0.200051 0.199960 0.333816 Mg\n0.800041 0.799950 0.333817 Mg\n0.999910 0.799950 0.333816 Mg\n0.066617 0.133234 0.500000 Mg\n0.466734 0.133271 0.500000 Mg\n0.666538 0.133271 0.500000 Mg\n0.866664 0.133335 0.500000 Mg\n0.266673 0.133336 0.500000 Mg\n0.666668 0.333333 0.500000 Mg\n0.266753 0.333336 0.500000 Mg\n0.066584 0.333338 0.500000 Mg\n0.866728 0.333461 0.500000 Mg\n0.466733 0.333462 0.500000 Mg\n0.666539 0.533266 0.500000 Mg\n0.866729 0.533266 0.500000 Mg\n0.066596 0.533297 0.500000 Mg\n0.466702 0.533298 0.500000 Mg\n0.266596 0.533193 0.500000 Mg\n0.866664 0.733327 0.500000 Mg\n0.666663 0.733247 0.500000 Mg\n0.066583 0.733247 0.500000 Mg\n0.466809 0.733405 0.500000 Mg\n0.266595 0.733403 0.500000 Mg\n0.266753 0.933417 0.500000 Mg\n0.666663 0.933417 0.500000 Mg\n0.866766 0.933382 0.500000 Mg\n0.066615 0.933383 0.500000 Mg\n0.466703 0.933404 0.500000 Mg\n0.200050 0.000090 0.666184 Mg\n0.800041 0.000092 0.666183 Mg\n0.999911 0.199960 0.666184 Mg\n0.200051 0.199960 0.666184 Mg\n0.800041 0.799950 0.666183 Mg\n0.999910 0.799950 0.666184 Mg\n0.200061 0.600030 0.666609 Mg\n0.399968 0.600030 0.666608 Mg\n0.399969 0.799938 0.666608 Mg\n-0.000000 0.000000 0.666559 Mg\n0.400147 0.200074 0.666663 Mg\n0.799926 0.200073 0.666663 Mg\n0.799927 0.599854 0.666664 Mg\n0.600080 0.000042 0.666691 Mg\n0.399961 0.000042 0.666690 Mg\n0.399962 0.399920 0.666690 Mg\n0.999958 0.399920 0.666689 Mg\n0.600080 0.600038 0.666690 Mg\n0.999958 0.600038 0.666690 Mg\n0.600057 0.200113 0.666728 Mg\n0.799887 0.399942 0.666728 Mg\n0.600056 0.399944 0.666728 Mg\n0.199936 0.399872 0.666819 Mg\n0.600127 0.800064 0.666818 Mg\n0.199936 0.800064 0.666818 Mg\n0.067012 0.134024 0.831949 Mg\n0.865976 0.932988 0.831949 Mg\n0.067011 0.932987 0.831948 Mg\n0.866408 0.133590 0.832868 Mg\n0.267181 0.133591 0.832868 Mg\n0.866409 0.732817 0.832868 Mg\n0.066766 0.533383 0.833324 Mg\n0.466616 0.533384 0.833324 Mg\n0.466617 0.933234 0.833324 Mg\n0.266651 0.533301 0.833266 Mg\n0.466699 0.733349 0.833266 Mg\n0.266650 0.733348 0.833266 Mg\n0.666667 0.333333 0.833239 Mg\n0.466779 0.133312 0.833389 Mg\n0.666533 0.133313 0.833389 Mg\n0.866689 0.333466 0.833389 Mg\n0.466779 0.333468 0.833389 Mg\n0.666533 0.533222 0.833390 Mg\n0.866688 0.533222 0.833389 Mg\n0.066469 0.333240 0.833441 Mg\n0.266772 0.333240 0.833441 Mg\n0.066469 0.733228 0.833441 Mg\n0.666760 0.733230 0.833441 Mg\n0.666760 0.933531 0.833441 Mg\n0.266771 0.933531 0.833440 Mg\n0.000000 0.000000 -0.000000 Tl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tl"
],
"chemical_system": "Mg-Tl",
"density": 1.8613492825606717,
"density_atomic": 0.04394855116856293,
"volume": 3413.081797046754,
"volume_molar": 13.702706004806203,
"formula_full": "Mg149 Tl1",
"formula_reduced": "Mg149Tl",
"formula_anonymous": "AB149",
"energy": -245.09626401,
"energy_per_atom": -1.6339750934,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.09626401,
"band_gap": 0.4897,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0089369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.890000Z",
"spacegroup": 187
},
{
"id": "mp-1185638",
"created_at": "2022-09-04T14:41:05.821130Z",
"structure_string": "Mg149 Te1\n1.0\n13.773927 -7.952384 0.000000\n0.000000 15.904769 -0.000000\n-0.000000 -0.000000 15.573247\nMg Te\n149 1\ndirect\n0.797284 0.001482 -0.000000 Mg\n0.204198 0.001482 -0.000000 Mg\n0.400461 0.200231 -0.000000 Mg\n0.799769 0.200231 -0.000000 Mg\n0.600312 0.200625 -0.000000 Mg\n0.204198 0.202716 -0.000000 Mg\n0.998518 0.202715 -0.000000 Mg\n0.199644 0.399288 -0.000000 Mg\n0.799375 0.399687 -0.000000 Mg\n0.600312 0.399688 -0.000000 Mg\n0.000336 0.401362 -0.000000 Mg\n0.401026 0.401362 -0.000000 Mg\n0.598638 0.598973 -0.000000 Mg\n0.000336 0.598974 -0.000000 Mg\n0.799769 0.599539 -0.000000 Mg\n0.399704 0.600296 -0.000000 Mg\n0.200592 0.600296 -0.000000 Mg\n0.797284 0.795802 -0.000000 Mg\n0.998518 0.795803 -0.000000 Mg\n0.399704 0.799408 -0.000000 Mg\n0.199644 0.800356 -0.000000 Mg\n0.600713 0.800356 -0.000000 Mg\n0.598638 0.999664 -0.000000 Mg\n0.401026 0.999665 -0.000000 Mg\n0.666666 0.333333 0.166238 Mg\n0.666678 0.133374 0.166205 Mg\n0.466697 0.133374 0.166205 Mg\n0.466697 0.333322 0.166205 Mg\n0.866626 0.333322 0.166205 Mg\n0.666678 0.533303 0.166205 Mg\n0.866626 0.533304 0.166205 Mg\n0.266593 0.533186 0.166341 Mg\n0.466813 0.733407 0.166341 Mg\n0.266593 0.733407 0.166341 Mg\n0.266672 0.332963 0.166285 Mg\n0.066291 0.332964 0.166285 Mg\n0.066291 0.733327 0.166285 Mg\n0.667036 0.733327 0.166285 Mg\n0.667036 0.933708 0.166285 Mg\n0.266672 0.933709 0.166285 Mg\n0.466534 0.533467 0.166552 Mg\n0.066932 0.533467 0.166552 Mg\n0.466534 0.933068 0.166552 Mg\n0.266872 0.133436 0.167252 Mg\n0.866564 0.133437 0.167252 Mg\n0.866564 0.733128 0.167252 Mg\n0.067185 0.134369 0.169660 Mg\n0.067185 0.932816 0.169660 Mg\n0.865631 0.932816 0.169660 Mg\n-0.000000 0.000000 0.332676 Mg\n0.199813 0.399624 0.332679 Mg\n0.199813 0.800188 0.332679 Mg\n0.600376 0.800188 0.332679 Mg\n0.800011 0.199989 0.332895 Mg\n0.399977 0.199989 0.332895 Mg\n0.800011 0.600023 0.332895 Mg\n0.600222 0.200446 0.332907 Mg\n0.600222 0.399777 0.332907 Mg\n0.799554 0.399777 0.332907 Mg\n0.200322 0.600162 0.333005 Mg\n0.399838 0.600162 0.333005 Mg\n0.399838 0.799678 0.333005 Mg\n0.399995 -0.000014 0.333303 Mg\n0.599991 -0.000014 0.333303 Mg\n0.399995 0.400009 0.333303 Mg\n0.000014 0.400009 0.333303 Mg\n0.599991 0.600005 0.333303 Mg\n0.000014 0.600005 0.333303 Mg\n0.799854 0.000105 0.334386 Mg\n0.200252 0.000106 0.334386 Mg\n0.200252 0.200146 0.334386 Mg\n0.999894 0.200146 0.334386 Mg\n0.999894 0.799748 0.334386 Mg\n0.799854 0.799748 0.334386 Mg\n0.066495 0.132990 0.500000 Mg\n0.666532 0.133207 0.500000 Mg\n0.466677 0.133208 0.500000 Mg\n0.266895 0.133447 0.500000 Mg\n0.866552 0.133447 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866792 0.333468 0.500000 Mg\n0.466677 0.333468 0.500000 Mg\n0.066845 0.333441 0.500000 Mg\n0.266597 0.333441 0.500000 Mg\n0.866792 0.533323 0.500000 Mg\n0.666532 0.533323 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.066756 0.533379 0.500000 Mg\n0.266643 0.533286 0.500000 Mg\n0.866552 0.733104 0.500000 Mg\n0.466714 0.733357 0.500000 Mg\n0.266643 0.733357 0.500000 Mg\n0.666560 0.733403 0.500000 Mg\n0.066845 0.733403 0.500000 Mg\n0.466621 0.933243 0.500000 Mg\n0.666560 0.933156 0.500000 Mg\n0.266597 0.933156 0.500000 Mg\n0.867011 0.933506 0.500000 Mg\n0.066495 0.933506 0.500000 Mg\n0.799854 0.000105 0.665614 Mg\n0.200252 0.000106 0.665614 Mg\n0.200252 0.200146 0.665614 Mg\n0.999894 0.200146 0.665614 Mg\n0.999894 0.799748 0.665614 Mg\n0.799854 0.799748 0.665614 Mg\n0.399995 -0.000014 0.666696 Mg\n0.599991 -0.000014 0.666696 Mg\n0.399995 0.400009 0.666696 Mg\n0.000014 0.400009 0.666696 Mg\n0.599991 0.600005 0.666696 Mg\n0.000014 0.600005 0.666696 Mg\n0.200322 0.600162 0.666994 Mg\n0.399838 0.600162 0.666994 Mg\n0.399838 0.799678 0.666994 Mg\n0.600222 0.200446 0.667093 Mg\n0.600222 0.399777 0.667093 Mg\n0.799554 0.399777 0.667093 Mg\n0.800011 0.199989 0.667105 Mg\n0.399977 0.199989 0.667105 Mg\n0.800011 0.600023 0.667105 Mg\n0.199813 0.399624 0.667321 Mg\n0.199813 0.800188 0.667321 Mg\n0.600376 0.800188 0.667321 Mg\n-0.000000 0.000000 0.667324 Mg\n0.067185 0.134369 0.830340 Mg\n0.067185 0.932816 0.830340 Mg\n0.865631 0.932816 0.830340 Mg\n0.266872 0.133436 0.832748 Mg\n0.866564 0.133437 0.832748 Mg\n0.866564 0.733128 0.832748 Mg\n0.466534 0.533467 0.833448 Mg\n0.066932 0.533467 0.833448 Mg\n0.466534 0.933068 0.833448 Mg\n0.266672 0.332963 0.833714 Mg\n0.066291 0.332964 0.833714 Mg\n0.066291 0.733327 0.833714 Mg\n0.667036 0.733327 0.833714 Mg\n0.667036 0.933708 0.833714 Mg\n0.266672 0.933709 0.833714 Mg\n0.266593 0.533186 0.833659 Mg\n0.466813 0.733407 0.833659 Mg\n0.266593 0.733407 0.833659 Mg\n0.666678 0.133374 0.833796 Mg\n0.466697 0.133374 0.833796 Mg\n0.466697 0.333322 0.833796 Mg\n0.866626 0.333322 0.833796 Mg\n0.666678 0.533303 0.833796 Mg\n0.866626 0.533304 0.833796 Mg\n0.666666 0.333333 0.833762 Mg\n-0.000000 0.000000 -0.000000 Te\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 1.824758671746656,
"density_atomic": 0.04396701124454312,
"volume": 3411.6487737978086,
"volume_molar": 13.696952759661203,
"formula_full": "Mg149 Te1",
"formula_reduced": "Mg149Te",
"formula_anonymous": "AB149",
"energy": -246.20480254,
"energy_per_atom": -1.6413653502666667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.1577000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0002741,
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"updated_at": "2021-11-28T01:35:09.950000Z",
"spacegroup": 187
},
{
"id": "mp-1185580",
"created_at": "2022-09-04T14:42:16.962227Z",
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"nelements": 2,
"elements": [
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"Pd"
],
"chemical_system": "Mg-Pd",
"density": 1.8151233085406666,
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"volume": 3410.3828860462895,
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"formula_full": "Mg149 Pd1",
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"updated_at": "2021-11-28T01:35:40.797000Z",
"spacegroup": 187
},
{
"id": "mp-1185591",
"created_at": "2022-09-04T14:46:26.855553Z",
"structure_string": "Mg149 Ag1\n1.0\n13.759984 -7.944334 -0.000000\n0.000000 15.888669 0.000000\n0.000000 0.000000 15.596628\nMg Ag\n149 1\ndirect\n0.804335 0.000995 -0.000000 Mg\n0.196661 0.000995 -0.000000 Mg\n0.999005 0.195665 0.000000 Mg\n0.196661 0.195665 0.000000 Mg\n0.398821 0.199410 0.000000 Mg\n0.800589 0.199411 0.000000 Mg\n0.599861 0.199723 -0.000000 Mg\n0.199193 0.398388 0.000000 Mg\n0.000039 0.399281 -0.000000 Mg\n0.399242 0.399281 0.000000 Mg\n0.599861 0.400139 0.000000 Mg\n0.800277 0.400139 0.000000 Mg\n0.400079 0.599921 -0.000000 Mg\n0.199841 0.599921 -0.000000 Mg\n0.000039 0.600759 0.000000 Mg\n0.600719 0.600759 0.000000 Mg\n0.800589 0.601179 0.000000 Mg\n0.400079 0.800158 -0.000000 Mg\n0.601611 0.800806 0.000000 Mg\n0.199193 0.800806 -0.000000 Mg\n0.999005 0.803340 0.000000 Mg\n0.804335 0.803340 -0.000000 Mg\n0.600719 0.999961 0.000000 Mg\n0.399242 0.999961 0.000000 Mg\n0.065468 0.130936 0.163331 Mg\n0.869064 0.934532 0.163331 Mg\n0.065468 0.934532 0.163331 Mg\n0.066309 0.332095 0.166123 Mg\n0.265786 0.332095 0.166123 Mg\n0.066309 0.734214 0.166123 Mg\n0.667905 0.734214 0.166123 Mg\n0.265786 0.933691 0.166123 Mg\n0.667905 0.933692 0.166123 Mg\n0.066652 0.533325 0.166478 Mg\n0.466675 0.533325 0.166478 Mg\n0.466675 0.933348 0.166478 Mg\n0.466938 0.133443 0.166576 Mg\n0.666504 0.133443 0.166576 Mg\n0.466938 0.333495 0.166576 Mg\n0.866557 0.333495 0.166576 Mg\n0.666504 0.533061 0.166576 Mg\n0.866557 0.533061 0.166576 Mg\n0.266435 0.532869 0.166509 Mg\n0.467130 0.733565 0.166509 Mg\n0.266435 0.733565 0.166509 Mg\n0.666667 0.333333 0.166606 Mg\n0.267587 0.133793 0.167245 Mg\n0.866207 0.133793 0.167245 Mg\n0.866207 0.732413 0.167245 Mg\n0.000000 0.000000 0.332057 Mg\n0.800367 0.999810 0.332649 Mg\n0.199442 0.999810 0.332649 Mg\n0.199442 0.199632 0.332649 Mg\n0.000190 0.199632 0.332649 Mg\n0.800367 0.800557 0.332649 Mg\n0.000190 0.800558 0.332649 Mg\n0.600236 0.000002 0.333103 Mg\n0.399767 0.000002 0.333103 Mg\n0.399767 0.399764 0.333103 Mg\n-0.000002 0.399764 0.333103 Mg\n-0.000002 0.600234 0.333103 Mg\n0.600236 0.600234 0.333103 Mg\n0.199972 0.399942 0.333204 Mg\n0.600057 0.800029 0.333204 Mg\n0.199972 0.800029 0.333204 Mg\n0.599962 0.199925 0.333343 Mg\n0.599962 0.400038 0.333343 Mg\n0.800075 0.400038 0.333343 Mg\n0.399934 0.199967 0.333454 Mg\n0.800033 0.199968 0.333454 Mg\n0.800033 0.600066 0.333454 Mg\n0.400016 0.599984 0.333424 Mg\n0.199968 0.599984 0.333424 Mg\n0.400016 0.800032 0.333424 Mg\n0.066632 0.133264 0.500000 Mg\n0.266553 0.133277 0.500000 Mg\n0.866723 0.133277 0.500000 Mg\n0.466847 0.133430 0.500000 Mg\n0.666584 0.133430 0.500000 Mg\n0.066501 0.333130 0.500000 Mg\n0.266630 0.333131 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466847 0.333416 0.500000 Mg\n0.866570 0.333416 0.500000 Mg\n0.666584 0.533152 0.500000 Mg\n0.866570 0.533152 0.500000 Mg\n0.066538 0.533268 0.500000 Mg\n0.466731 0.533268 0.500000 Mg\n0.266605 0.533210 0.500000 Mg\n0.066501 0.733370 0.500000 Mg\n0.666870 0.733371 0.500000 Mg\n0.266605 0.733395 0.500000 Mg\n0.466790 0.733395 0.500000 Mg\n0.866723 0.733447 0.500000 Mg\n0.066632 0.933368 0.500000 Mg\n0.866735 0.933368 0.500000 Mg\n0.466731 0.933461 0.500000 Mg\n0.266630 0.933499 0.500000 Mg\n0.666870 0.933499 0.500000 Mg\n0.400016 0.599984 0.666576 Mg\n0.199968 0.599984 0.666576 Mg\n0.400016 0.800032 0.666576 Mg\n0.399934 0.199967 0.666546 Mg\n0.800033 0.199968 0.666546 Mg\n0.800033 0.600066 0.666546 Mg\n0.599962 0.199925 0.666657 Mg\n0.599962 0.400038 0.666657 Mg\n0.800075 0.400038 0.666657 Mg\n0.199972 0.399942 0.666796 Mg\n0.600057 0.800029 0.666796 Mg\n0.199972 0.800029 0.666796 Mg\n0.600236 0.000002 0.666897 Mg\n0.399767 0.000002 0.666897 Mg\n0.399767 0.399764 0.666897 Mg\n-0.000002 0.399764 0.666897 Mg\n-0.000002 0.600234 0.666897 Mg\n0.600236 0.600234 0.666897 Mg\n0.800367 0.999810 0.667351 Mg\n0.199442 0.999810 0.667351 Mg\n0.199442 0.199632 0.667351 Mg\n0.000190 0.199632 0.667351 Mg\n0.800367 0.800557 0.667351 Mg\n0.000190 0.800558 0.667351 Mg\n0.000000 0.000000 0.667942 Mg\n0.267587 0.133793 0.832755 Mg\n0.866207 0.133793 0.832755 Mg\n0.866207 0.732413 0.832755 Mg\n0.666667 0.333333 0.833394 Mg\n0.266435 0.532869 0.833491 Mg\n0.467130 0.733565 0.833491 Mg\n0.266435 0.733565 0.833491 Mg\n0.466938 0.133443 0.833424 Mg\n0.666504 0.133443 0.833424 Mg\n0.466938 0.333495 0.833424 Mg\n0.866557 0.333495 0.833424 Mg\n0.666504 0.533061 0.833424 Mg\n0.866557 0.533061 0.833424 Mg\n0.066652 0.533325 0.833522 Mg\n0.466675 0.533325 0.833522 Mg\n0.466675 0.933348 0.833522 Mg\n0.066309 0.332095 0.833877 Mg\n0.265786 0.332095 0.833877 Mg\n0.066309 0.734214 0.833877 Mg\n0.667905 0.734214 0.833877 Mg\n0.265786 0.933691 0.833877 Mg\n0.667905 0.933692 0.833877 Mg\n0.065468 0.130936 0.836668 Mg\n0.869064 0.934532 0.836668 Mg\n0.065468 0.934532 0.836668 Mg\n0.000000 0.000000 0.000000 Ag\n",
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"elements": [
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"density": 1.8161085182511623,
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{
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"structure_string": "Al36 Sn6 Te60\n1.0\n14.709771 -0.000000 0.000000\n-7.354885 12.739035 0.000000\n0.000000 0.000000 18.187054\nAl Sn Te\n36 6 60\ndirect\n0.990600 0.917683 0.919397 Al\n0.072919 0.082317 0.747270 Al\n0.009400 0.927081 0.413937 Al\n0.082317 0.072919 0.252730 Al\n0.141415 0.922588 0.596673 Al\n0.257953 0.810792 0.074113 Al\n0.116841 0.523370 0.933252 Al\n0.255992 0.677971 0.250262 Al\n0.254862 0.658948 0.748137 Al\n0.406529 0.883159 0.599919 Al\n0.189208 0.447161 0.407446 Al\n0.077412 0.218827 0.930006 Al\n0.404086 0.745138 0.414803 Al\n0.322029 0.578021 0.583596 Al\n0.341052 0.595914 0.081470 Al\n0.421979 0.744008 0.916929 Al\n0.218827 0.077412 0.069994 Al\n0.476630 0.593471 0.266585 Al\n0.552839 0.742047 0.740780 Al\n0.447161 0.189208 0.592554 Al\n0.781173 0.858585 0.263339 Al\n0.593471 0.476630 0.733415 Al\n0.578021 0.322029 0.416404 Al\n0.595914 0.341052 0.918530 Al\n0.523370 0.116841 0.066748 Al\n0.742047 0.552839 0.259220 Al\n0.858585 0.781173 0.736661 Al\n0.658948 0.254862 0.251863 Al\n0.744008 0.421979 0.083071 Al\n0.745138 0.404086 0.585197 Al\n0.677971 0.255992 0.749738 Al\n0.883159 0.406529 0.400081 Al\n0.810792 0.257953 0.925887 Al\n0.922588 0.141415 0.403327 Al\n0.927081 0.009400 0.586063 Al\n0.917683 0.990600 0.080603 Al\n0.087875 0.741268 0.842773 Sn\n0.258732 0.346607 0.176106 Sn\n0.653393 0.912125 0.509440 Sn\n0.346607 0.258732 0.823894 Sn\n0.912125 0.653393 0.490560 Sn\n0.741268 0.087875 0.157227 Sn\n0.156610 0.000000 0.833333 Te\n0.033968 0.898871 0.061053 Te\n0.249264 0.249264 -0.000000 Te\n0.000000 0.750736 0.666667 Te\n0.146005 0.872314 0.457875 Te\n0.086314 0.664183 0.003929 Te\n0.063316 0.523397 0.794114 Te\n0.214220 0.822654 0.210758 Te\n0.331301 0.999336 0.005680 Te\n0.000664 0.331965 0.339013 Te\n0.196929 0.632159 0.392834 Te\n0.231914 0.697614 0.606332 Te\n0.172667 0.511826 0.164134 Te\n1.000000 0.156610 0.166667 Te\n0.339159 0.827333 0.830801 Te\n0.177346 0.391565 0.544092 Te\n0.460081 0.936684 0.460781 Te\n0.127686 0.273691 0.791208 Te\n0.435230 0.803071 0.059501 Te\n0.101129 0.135098 0.394385 Te\n0.302386 0.534300 0.939665 Te\n0.465700 0.768086 0.272998 Te\n0.135098 0.101129 0.605614 Te\n0.367841 0.564770 0.726168 Te\n0.577869 0.913686 0.670596 Te\n0.335817 0.422131 0.337262 Te\n0.488174 0.660841 0.497468 Te\n0.476603 0.539919 0.127447 Te\n0.273691 0.127686 0.208792 Te\n0.608435 0.785780 0.877425 Te\n0.422131 0.335817 0.662738 Te\n0.726309 0.853995 0.124541 Te\n0.539919 0.476603 0.872553 Te\n0.391565 0.177346 0.455908 Te\n0.331965 0.000664 0.660987 Te\n0.668035 0.668699 0.672347 Te\n0.668699 0.668035 0.327653 Te\n0.564770 0.367841 0.273832 Te\n0.864902 0.966032 0.727719 Te\n0.534300 0.302386 0.060336 Te\n0.660841 0.488174 0.502532 Te\n0.511826 0.172667 0.835866 Te\n0.785780 0.608435 0.122575 Te\n0.523397 0.063316 0.205886 Te\n0.853995 0.726309 0.875459 Te\n0.632159 0.196929 0.607166 Te\n0.966032 0.864902 0.272280 Te\n0.768086 0.465700 0.727002 Te\n0.697614 0.231914 0.393668 Te\n0.803071 0.435230 0.940499 Te\n0.664183 0.086314 0.996071 Te\n0.913686 0.577869 0.329404 Te\n0.827333 0.339159 0.169199 Te\n0.936684 0.460081 0.539219 Te\n0.822654 0.214220 0.789242 Te\n0.750736 1.000000 0.333333 Te\n0.872314 0.146005 0.542125 Te\n0.999336 0.331301 0.994320 Te\n0.898871 0.033968 0.938948 Te\n0.843390 0.843390 0.500000 Te\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Al",
"Sn",
"Te"
],
"chemical_system": "Al-Sn-Te",
"density": 4.550638750992873,
"density_atomic": 0.029929218228558065,
"volume": 3408.0409057485153,
"volume_molar": 20.121276519858288,
"formula_full": "Al36 Sn6 Te60",
"formula_reduced": "Al6SnTe10",
"formula_anonymous": "AB6C10",
"energy": -418.34869156,
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"band_gap": 1.4355999999999995,
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"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.238000Z",
"spacegroup": 152
},
{
"id": "mp-559273",
"created_at": "2022-09-04T14:41:12.126290Z",
"structure_string": "Si24 O48\n1.0\n8.686793 -15.045967 0.000000\n8.686793 15.045967 0.000000\n0.000000 0.000000 13.025810\nSi O\n24 48\ndirect\n0.874165 0.437082 0.166667 Si\n0.836350 0.276142 0.283817 Si\n0.125835 0.562918 0.166667 Si\n0.836350 0.560208 0.049517 Si\n0.620165 0.000000 0.500000 Si\n0.276142 0.439792 0.950483 Si\n0.562918 0.125835 0.500000 Si\n0.439792 0.163650 0.617150 Si\n0.276142 0.836350 0.382850 Si\n0.379835 0.379835 0.833333 Si\n0.163650 0.439792 0.049517 Si\n0.379835 0.000000 0.500000 Si\n0.620165 0.620165 0.833333 Si\n0.000000 0.620165 0.166667 Si\n0.437082 0.562918 0.833333 Si\n0.560208 0.836350 0.617150 Si\n0.437082 0.874165 0.500000 Si\n0.723858 0.560208 0.950483 Si\n0.000000 0.379835 0.166667 Si\n0.439792 0.276142 0.716183 Si\n0.163650 0.723858 0.283817 Si\n0.560208 0.723858 0.716183 Si\n0.723858 0.163650 0.382850 Si\n0.562918 0.437082 0.833333 Si\n0.253568 0.431754 0.076150 O\n0.934564 0.529735 0.232539 O\n0.295847 0.362285 0.907038 O\n0.538241 0.181356 0.581761 O\n0.362285 0.295847 0.759629 O\n0.461759 0.818644 0.581761 O\n0.704153 0.637715 0.907038 O\n0.568246 0.746432 0.590516 O\n0.404828 0.934564 0.565872 O\n0.568246 0.821814 0.742817 O\n0.404828 0.470265 0.767461 O\n0.595172 0.065436 0.565872 O\n0.746432 0.568246 0.076150 O\n0.643114 0.461759 0.915094 O\n0.595172 0.529735 0.767461 O\n0.470265 0.065436 0.434128 O\n0.529735 0.595172 0.899205 O\n0.065436 0.470265 0.232539 O\n0.821814 0.568246 0.923850 O\n0.356886 0.538241 0.915094 O\n0.362285 0.066438 0.573705 O\n0.066438 0.704153 0.240371 O\n0.643114 0.181356 0.418239 O\n0.746432 0.178186 0.257183 O\n0.821814 0.253568 0.409484 O\n0.637715 0.704153 0.759629 O\n0.253568 0.821814 0.257183 O\n0.818644 0.356886 0.248428 O\n0.704153 0.066438 0.426295 O\n0.431754 0.178186 0.742817 O\n0.065436 0.595172 0.100795 O\n0.431754 0.253568 0.590516 O\n0.181356 0.643114 0.248428 O\n0.637715 0.933562 0.573705 O\n0.529735 0.934564 0.434128 O\n0.356886 0.818644 0.418239 O\n0.934564 0.404828 0.100795 O\n0.066438 0.362285 0.092962 O\n0.933562 0.295847 0.240371 O\n0.295847 0.933562 0.426295 O\n0.538241 0.356886 0.751572 O\n0.178186 0.746432 0.409484 O\n0.470265 0.404828 0.899205 O\n0.181356 0.538241 0.084906 O\n0.461759 0.643114 0.751572 O\n0.178186 0.431754 0.923850 O\n0.818644 0.461759 0.084906 O\n0.933562 0.637715 0.092962 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 0.7032456146518321,
"density_atomic": 0.021145510965840955,
"volume": 3404.9780171456155,
"volume_molar": 28.479523477717485,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -587.85276397,
"energy_per_atom": -8.164621721805554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.87676397,
"band_gap": 5.6598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.03087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.297000Z",
"spacegroup": 180
},
{
"id": "mp-1185586",
"created_at": "2022-09-04T14:41:11.923449Z",
"structure_string": "Mg149 Be1\n1.0\n13.760530 -7.944650 0.000000\n-0.000000 15.889298 -0.000000\n0.000000 0.000000 15.571817\nMg Be\n149 1\ndirect\n0.194796 0.001186 -0.000000 Mg\n0.806390 0.001186 -0.000000 Mg\n0.998813 0.193610 -0.000000 Mg\n0.194796 0.193610 -0.000000 Mg\n0.800771 0.199229 -0.000000 Mg\n0.398457 0.199229 -0.000000 Mg\n0.599829 0.199658 -0.000000 Mg\n0.198881 0.397762 -0.000000 Mg\n0.398945 0.398973 -0.000000 Mg\n0.000028 0.398973 -0.000000 Mg\n0.800341 0.400171 -0.000000 Mg\n0.599829 0.400171 -0.000000 Mg\n0.400141 0.599859 -0.000000 Mg\n0.199719 0.599859 -0.000000 Mg\n0.000028 0.601055 -0.000000 Mg\n0.601027 0.601055 -0.000000 Mg\n0.800771 0.601544 -0.000000 Mg\n0.400141 0.800281 -0.000000 Mg\n0.198881 0.801120 -0.000000 Mg\n0.602238 0.801120 -0.000000 Mg\n0.998813 0.805203 -0.000000 Mg\n0.806390 0.805203 -0.000000 Mg\n0.601027 0.999972 -0.000000 Mg\n0.398945 0.999972 -0.000000 Mg\n0.064713 0.129424 0.161685 Mg\n0.064713 0.935287 0.161685 Mg\n0.870575 0.935287 0.161685 Mg\n0.265556 0.331634 0.165818 Mg\n0.066078 0.331634 0.165818 Mg\n0.066078 0.734444 0.165818 Mg\n0.668366 0.734444 0.165818 Mg\n0.265556 0.933922 0.165818 Mg\n0.668366 0.933922 0.165818 Mg\n0.266356 0.532712 0.166296 Mg\n0.266356 0.733644 0.166296 Mg\n0.467287 0.733644 0.166296 Mg\n0.466710 0.533290 0.166249 Mg\n0.066580 0.533291 0.166249 Mg\n0.466710 0.933420 0.166249 Mg\n0.466788 0.133370 0.166498 Mg\n0.666581 0.133370 0.166498 Mg\n0.466788 0.333419 0.166498 Mg\n0.866630 0.333419 0.166498 Mg\n0.666581 0.533211 0.166498 Mg\n0.866630 0.533212 0.166498 Mg\n0.666667 0.333333 0.166570 Mg\n0.267470 0.133734 0.167113 Mg\n0.866265 0.133735 0.167113 Mg\n0.866265 0.732530 0.167113 Mg\n0.000000 0.000000 0.331797 Mg\n0.199098 0.999718 0.332545 Mg\n0.800621 0.999719 0.332545 Mg\n0.000281 0.199379 0.332545 Mg\n0.199098 0.199379 0.332545 Mg\n0.800621 0.800902 0.332545 Mg\n0.000281 0.800902 0.332545 Mg\n0.600324 0.999902 0.332955 Mg\n0.399578 0.999902 0.332955 Mg\n0.399578 0.399676 0.332955 Mg\n0.000098 0.399677 0.332955 Mg\n0.600324 0.600421 0.332955 Mg\n0.000098 0.600422 0.332955 Mg\n0.199868 0.399735 0.332957 Mg\n0.199868 0.800133 0.332957 Mg\n0.600265 0.800133 0.332957 Mg\n0.400007 0.599993 0.333101 Mg\n0.199986 0.599993 0.333101 Mg\n0.400007 0.800015 0.333101 Mg\n0.599955 0.199911 0.333147 Mg\n0.800089 0.400045 0.333147 Mg\n0.599955 0.400045 0.333147 Mg\n0.800130 0.199870 0.333381 Mg\n0.399741 0.199870 0.333381 Mg\n0.800130 0.600259 0.333381 Mg\n0.066472 0.132944 0.500000 Mg\n0.866837 0.133162 0.500000 Mg\n0.266325 0.133163 0.500000 Mg\n0.466612 0.133215 0.500000 Mg\n0.666604 0.133216 0.500000 Mg\n0.266491 0.332858 0.500000 Mg\n0.066367 0.332858 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866784 0.333396 0.500000 Mg\n0.466612 0.333397 0.500000 Mg\n0.266518 0.533036 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.066445 0.533223 0.500000 Mg\n0.866784 0.533388 0.500000 Mg\n0.666604 0.533388 0.500000 Mg\n0.266518 0.733482 0.500000 Mg\n0.466964 0.733483 0.500000 Mg\n0.066367 0.733508 0.500000 Mg\n0.667141 0.733508 0.500000 Mg\n0.866837 0.733675 0.500000 Mg\n0.066472 0.933528 0.500000 Mg\n0.867056 0.933529 0.500000 Mg\n0.466778 0.933555 0.500000 Mg\n0.667141 0.933633 0.500000 Mg\n0.266491 0.933633 0.500000 Mg\n0.800130 0.199870 0.666619 Mg\n0.399741 0.199870 0.666619 Mg\n0.800130 0.600259 0.666619 Mg\n0.599955 0.199911 0.666853 Mg\n0.800089 0.400045 0.666853 Mg\n0.599955 0.400045 0.666853 Mg\n0.400007 0.599993 0.666900 Mg\n0.199986 0.599993 0.666900 Mg\n0.400007 0.800015 0.666900 Mg\n0.199868 0.399735 0.667043 Mg\n0.199868 0.800133 0.667043 Mg\n0.600265 0.800133 0.667043 Mg\n0.600324 0.999902 0.667044 Mg\n0.399578 0.999902 0.667044 Mg\n0.399578 0.399676 0.667044 Mg\n0.000098 0.399677 0.667044 Mg\n0.600324 0.600421 0.667044 Mg\n0.000098 0.600422 0.667044 Mg\n0.199098 0.999718 0.667455 Mg\n0.800621 0.999719 0.667455 Mg\n0.000281 0.199379 0.667455 Mg\n0.199098 0.199379 0.667455 Mg\n0.800621 0.800902 0.667455 Mg\n0.000281 0.800902 0.667455 Mg\n0.000000 0.000000 0.668203 Mg\n0.267470 0.133734 0.832887 Mg\n0.866265 0.133735 0.832887 Mg\n0.866265 0.732530 0.832887 Mg\n0.666667 0.333333 0.833430 Mg\n0.466788 0.133370 0.833502 Mg\n0.666581 0.133370 0.833502 Mg\n0.466788 0.333419 0.833502 Mg\n0.866630 0.333419 0.833502 Mg\n0.666581 0.533211 0.833502 Mg\n0.866630 0.533212 0.833502 Mg\n0.466710 0.533290 0.833750 Mg\n0.066580 0.533291 0.833750 Mg\n0.466710 0.933420 0.833750 Mg\n0.266356 0.532712 0.833704 Mg\n0.266356 0.733644 0.833704 Mg\n0.467287 0.733644 0.833704 Mg\n0.265556 0.331634 0.834183 Mg\n0.066078 0.331634 0.834183 Mg\n0.066078 0.734444 0.834183 Mg\n0.668366 0.734444 0.834183 Mg\n0.265556 0.933922 0.834183 Mg\n0.668366 0.933922 0.834183 Mg\n0.064713 0.129424 0.838315 Mg\n0.064713 0.935287 0.838315 Mg\n0.870575 0.935287 0.838315 Mg\n0.000000 0.000000 -0.000000 Be\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Be"
],
"chemical_system": "Be-Mg",
"density": 1.7706440057820059,
"density_atomic": 0.04405671341569243,
"volume": 3404.7024476086303,
"volume_molar": 13.669064923610465,
"formula_full": "Mg149 Be1",
"formula_reduced": "Mg149Be",
"formula_anonymous": "AB149",
"energy": -244.94264935,
"energy_per_atom": -1.6329509956666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.94264935,
"band_gap": 0.5244,
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"is_magnetic": false,
"total_magnetization": 0.0062097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.952000Z",
"spacegroup": 187
}
]
}