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{
"id": "oqmd-31774",
"created_at": "2022-09-04T14:49:01.171043Z",
"updated_at": "2022-09-04T14:49:01.171081Z",
"structure_string": "Mg149 Sb1\n1.0\n13.793912 -7.963922 0.000000\n0.000000 15.927846 0.000000\n0.000000 0.000000 15.631900\nMg Sb\n149 1\ndirect\n0.799370 0.001216 0.000000 Mg\n0.201846 0.001216 0.000000 Mg\n0.799996 0.200004 0.000000 Mg\n0.400008 0.200004 0.000000 Mg\n0.600136 0.200273 0.000000 Mg\n0.998784 0.200630 0.000000 Mg\n0.201846 0.200630 0.000000 Mg\n0.199343 0.398686 0.000000 Mg\n0.600136 0.399863 0.000000 Mg\n0.799727 0.399863 0.000000 Mg\n0.000254 0.400895 0.000000 Mg\n0.400641 0.400896 0.000000 Mg\n0.000254 0.599359 0.000000 Mg\n0.599104 0.599359 0.000000 Mg\n0.799996 0.599993 0.000000 Mg\n0.200021 0.600010 0.000000 Mg\n0.399990 0.600011 0.000000 Mg\n0.998784 0.798154 0.000000 Mg\n0.799370 0.798154 0.000000 Mg\n0.399990 0.799979 0.000000 Mg\n0.601315 0.800657 0.000000 Mg\n0.199343 0.800657 0.000000 Mg\n0.599104 0.999745 0.000000 Mg\n0.400641 0.999746 0.000000 Mg\n0.266301 0.332496 0.166306 Mg\n0.066196 0.332497 0.166306 Mg\n0.667503 0.733699 0.166306 Mg\n0.066196 0.733699 0.166306 Mg\n0.266301 0.933804 0.166306 Mg\n0.667503 0.933804 0.166306 Mg\n0.466693 0.133280 0.166348 Mg\n0.666587 0.133280 0.166348 Mg\n0.866720 0.333413 0.166348 Mg\n0.466693 0.333413 0.166348 Mg\n0.666587 0.533307 0.166348 Mg\n0.866720 0.533307 0.166348 Mg\n0.266431 0.532861 0.166354 Mg\n0.266431 0.733569 0.166354 Mg\n0.467139 0.733569 0.166354 Mg\n0.666667 0.333333 0.166369 Mg\n0.066774 0.533387 0.166594 Mg\n0.466613 0.533387 0.166594 Mg\n0.466613 0.933226 0.166594 Mg\n0.866480 0.133520 0.167290 Mg\n0.267040 0.133520 0.167290 Mg\n0.866480 0.732960 0.167290 Mg\n0.066972 0.133944 0.168070 Mg\n0.866055 0.933027 0.168070 Mg\n0.066972 0.933028 0.168070 Mg\n0.199800 0.399600 0.332887 Mg\n0.600400 0.800200 0.332887 Mg\n0.199800 0.800200 0.332887 Mg\n0.000000 0.000000 0.332899 Mg\n0.399966 0.199983 0.333110 Mg\n0.800017 0.199983 0.333110 Mg\n0.800017 0.600034 0.333110 Mg\n0.600001 0.200001 0.333123 Mg\n0.799999 0.399999 0.333123 Mg\n0.600001 0.400000 0.333123 Mg\n0.399889 0.000000 0.333160 Mg\n0.600129 0.000000 0.333160 Mg\n0.000000 0.399871 0.333160 Mg\n0.399889 0.399871 0.333160 Mg\n0.000000 0.600111 0.333160 Mg\n0.600129 0.600111 0.333160 Mg\n0.399997 0.600002 0.333221 Mg\n0.200005 0.600002 0.333221 Mg\n0.399997 0.799995 0.333221 Mg\n0.800096 0.000000 0.333820 Mg\n0.199980 0.000000 0.333820 Mg\n0.199980 0.199905 0.333820 Mg\n0.000000 0.199905 0.333820 Mg\n0.000000 0.800021 0.333820 Mg\n0.800096 0.800021 0.333820 Mg\n0.066588 0.133176 0.500000 Mg\n0.666545 0.133333 0.500000 Mg\n0.466789 0.133334 0.500000 Mg\n0.266726 0.133363 0.500000 Mg\n0.866637 0.133363 0.500000 Mg\n0.266594 0.333262 0.500000 Mg\n0.066669 0.333263 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466789 0.333455 0.500000 Mg\n0.866666 0.333455 0.500000 Mg\n0.666545 0.533211 0.500000 Mg\n0.866666 0.533212 0.500000 Mg\n0.266697 0.533394 0.500000 Mg\n0.066823 0.533411 0.500000 Mg\n0.466588 0.533411 0.500000 Mg\n0.866637 0.733274 0.500000 Mg\n0.466606 0.733303 0.500000 Mg\n0.266697 0.733303 0.500000 Mg\n0.666738 0.733407 0.500000 Mg\n0.066669 0.733407 0.500000 Mg\n0.466588 0.933177 0.500000 Mg\n0.266594 0.933331 0.500000 Mg\n0.666738 0.933331 0.500000 Mg\n0.866824 0.933412 0.500000 Mg\n0.066588 0.933412 0.500000 Mg\n0.800096 0.000000 0.666180 Mg\n0.199980 0.000000 0.666180 Mg\n0.199980 0.199905 0.666180 Mg\n0.000000 0.199905 0.666180 Mg\n0.000000 0.800021 0.666180 Mg\n0.800096 0.800021 0.666180 Mg\n0.399997 0.600002 0.666779 Mg\n0.200005 0.600002 0.666779 Mg\n0.399997 0.799995 0.666779 Mg\n0.399889 0.000000 0.666840 Mg\n0.600129 0.000000 0.666840 Mg\n0.000000 0.399871 0.666840 Mg\n0.399889 0.399871 0.666840 Mg\n0.000000 0.600111 0.666840 Mg\n0.600129 0.600111 0.666840 Mg\n0.600001 0.200001 0.666876 Mg\n0.799999 0.399999 0.666876 Mg\n0.600001 0.400000 0.666876 Mg\n0.399966 0.199983 0.666890 Mg\n0.800017 0.199983 0.666890 Mg\n0.800017 0.600034 0.666890 Mg\n0.000000 0.000000 0.667101 Mg\n0.199800 0.399600 0.667113 Mg\n0.600400 0.800200 0.667113 Mg\n0.199800 0.800200 0.667113 Mg\n0.066972 0.133944 0.831930 Mg\n0.866055 0.933027 0.831930 Mg\n0.066972 0.933028 0.831930 Mg\n0.866480 0.133520 0.832710 Mg\n0.267040 0.133520 0.832710 Mg\n0.866480 0.732960 0.832710 Mg\n0.066774 0.533387 0.833406 Mg\n0.466613 0.533387 0.833406 Mg\n0.466613 0.933226 0.833406 Mg\n0.666667 0.333333 0.833631 Mg\n0.266431 0.532861 0.833646 Mg\n0.266431 0.733569 0.833646 Mg\n0.467139 0.733569 0.833646 Mg\n0.466693 0.133280 0.833652 Mg\n0.666587 0.133280 0.833652 Mg\n0.866720 0.333413 0.833652 Mg\n0.466693 0.333413 0.833652 Mg\n0.666587 0.533307 0.833652 Mg\n0.866720 0.533307 0.833652 Mg\n0.266301 0.332496 0.833694 Mg\n0.066196 0.332497 0.833694 Mg\n0.667503 0.733699 0.833694 Mg\n0.066196 0.733699 0.833694 Mg\n0.266301 0.933804 0.833694 Mg\n0.667503 0.933804 0.833694 Mg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 1.8098244146985876,
"density_atomic": 0.04367520899856931,
"volume": 3434.442637811158,
"volume_molar": 13.78846466469633,
"formula_full": "Mg149 Sb1",
"formula_reduced": "Mg149Sb",
"formula_anonymous": "AB149",
"formation_energy": -0.0025410637388921,
"spacegroup": 187
},
{
"id": "oqmd-31750",
"created_at": "2022-09-04T14:49:03.792525Z",
"updated_at": "2022-09-04T14:49:03.792550Z",
"structure_string": "Mg150\n1.0\n13.786055 -7.959386 0.000000\n0.000000 15.918772 0.000000\n0.000000 0.000000 15.646185\nMg\n150\ndirect\n0.000000 0.000000 0.000000 Mg\n0.599934 0.199869 0.000000 Mg\n0.399827 0.199914 0.000000 Mg\n0.800087 0.199914 0.000000 Mg\n0.199926 0.200072 0.000000 Mg\n0.000146 0.200072 0.000000 Mg\n0.599934 0.400065 0.000000 Mg\n0.800131 0.400066 0.000000 Mg\n0.399956 0.400084 0.000000 Mg\n0.000128 0.400084 0.000000 Mg\n0.200104 0.400207 0.000000 Mg\n0.400017 0.599983 0.000000 Mg\n0.199967 0.599984 0.000000 Mg\n0.599916 0.600044 0.000000 Mg\n0.000128 0.600044 0.000000 Mg\n0.800087 0.600173 0.000000 Mg\n0.200104 0.799897 0.000000 Mg\n0.599793 0.799897 0.000000 Mg\n0.400017 0.800033 0.000000 Mg\n0.000146 0.800074 0.000000 Mg\n0.799928 0.800074 0.000000 Mg\n0.799928 0.999854 0.000000 Mg\n0.199926 0.999854 0.000000 Mg\n0.399956 0.999871 0.000000 Mg\n0.599916 0.999872 0.000000 Mg\n0.666666 0.333333 0.166525 Mg\n0.666652 0.133256 0.166555 Mg\n0.466604 0.133256 0.166555 Mg\n0.866744 0.333348 0.166555 Mg\n0.466604 0.333348 0.166555 Mg\n0.866744 0.533396 0.166555 Mg\n0.666652 0.533396 0.166555 Mg\n0.066685 0.133370 0.166648 Mg\n0.866631 0.933316 0.166648 Mg\n0.066685 0.933316 0.166648 Mg\n0.866692 0.133307 0.166742 Mg\n0.266615 0.133308 0.166742 Mg\n0.866692 0.733385 0.166742 Mg\n0.266605 0.333382 0.166761 Mg\n0.066777 0.333382 0.166761 Mg\n0.066777 0.733395 0.166761 Mg\n0.666618 0.733395 0.166761 Mg\n0.666618 0.933223 0.166761 Mg\n0.266605 0.933223 0.166761 Mg\n0.066718 0.533359 0.166772 Mg\n0.466641 0.533359 0.166772 Mg\n0.466641 0.933282 0.166772 Mg\n0.266692 0.533384 0.166933 Mg\n0.266692 0.733308 0.166933 Mg\n0.466616 0.733308 0.166933 Mg\n0.600036 0.200072 0.333210 Mg\n0.799928 0.399964 0.333210 Mg\n0.600036 0.399964 0.333210 Mg\n0.799992 0.200008 0.333238 Mg\n0.400016 0.200008 0.333238 Mg\n0.799992 0.599985 0.333238 Mg\n0.200009 0.200031 0.333301 Mg\n0.000000 0.200031 0.333301 Mg\n0.799969 0.799991 0.333301 Mg\n0.000000 0.799991 0.333301 Mg\n0.799969 0.000000 0.333301 Mg\n0.200009 0.000000 0.333301 Mg\n0.000000 0.000000 0.333370 Mg\n0.600106 0.000143 0.333410 Mg\n0.400037 0.000144 0.333410 Mg\n0.999857 0.399893 0.333410 Mg\n0.400037 0.399893 0.333410 Mg\n0.999857 0.599963 0.333410 Mg\n0.600106 0.599963 0.333410 Mg\n0.200050 0.400100 0.333510 Mg\n0.200050 0.799950 0.333510 Mg\n0.599900 0.799950 0.333510 Mg\n0.400030 0.599970 0.333579 Mg\n0.199940 0.599970 0.333579 Mg\n0.400030 0.800059 0.333579 Mg\n0.066682 0.133364 0.500000 Mg\n0.866620 0.133380 0.500000 Mg\n0.266761 0.133380 0.500000 Mg\n0.666649 0.133495 0.500000 Mg\n0.466846 0.133495 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466846 0.333351 0.500000 Mg\n0.866505 0.333352 0.500000 Mg\n0.066611 0.333382 0.500000 Mg\n0.266771 0.333382 0.500000 Mg\n0.866505 0.533154 0.500000 Mg\n0.666649 0.533154 0.500000 Mg\n0.466725 0.533275 0.500000 Mg\n0.066549 0.533275 0.500000 Mg\n0.266700 0.533400 0.500000 Mg\n0.666618 0.733229 0.500000 Mg\n0.066611 0.733229 0.500000 Mg\n0.866620 0.733240 0.500000 Mg\n0.466600 0.733300 0.500000 Mg\n0.266700 0.733301 0.500000 Mg\n0.066682 0.933318 0.500000 Mg\n0.866636 0.933318 0.500000 Mg\n0.666618 0.933388 0.500000 Mg\n0.266771 0.933389 0.500000 Mg\n0.466725 0.933451 0.500000 Mg\n0.400030 0.599970 0.666421 Mg\n0.199940 0.599970 0.666421 Mg\n0.400030 0.800059 0.666421 Mg\n0.200050 0.400100 0.666490 Mg\n0.200050 0.799950 0.666490 Mg\n0.599900 0.799950 0.666490 Mg\n0.600106 0.000143 0.666590 Mg\n0.400037 0.000144 0.666590 Mg\n0.999857 0.399893 0.666590 Mg\n0.400037 0.399893 0.666590 Mg\n0.999857 0.599963 0.666590 Mg\n0.600106 0.599963 0.666590 Mg\n0.000000 0.000000 0.666630 Mg\n0.200009 0.200031 0.666699 Mg\n0.000000 0.200031 0.666699 Mg\n0.799969 0.799991 0.666699 Mg\n0.000000 0.799991 0.666699 Mg\n0.799969 0.000000 0.666699 Mg\n0.200009 0.000000 0.666699 Mg\n0.799992 0.200008 0.666763 Mg\n0.400016 0.200008 0.666763 Mg\n0.799992 0.599985 0.666763 Mg\n0.600036 0.200072 0.666790 Mg\n0.799928 0.399964 0.666790 Mg\n0.600036 0.399964 0.666790 Mg\n0.266692 0.533384 0.833066 Mg\n0.266692 0.733308 0.833066 Mg\n0.466616 0.733308 0.833066 Mg\n0.066718 0.533359 0.833228 Mg\n0.466641 0.533359 0.833228 Mg\n0.466641 0.933282 0.833228 Mg\n0.266605 0.333382 0.833239 Mg\n0.066777 0.333382 0.833239 Mg\n0.066777 0.733395 0.833239 Mg\n0.666618 0.733395 0.833239 Mg\n0.666618 0.933223 0.833239 Mg\n0.266605 0.933223 0.833239 Mg\n0.866692 0.133307 0.833258 Mg\n0.266615 0.133308 0.833258 Mg\n0.866692 0.733385 0.833258 Mg\n0.066685 0.133370 0.833351 Mg\n0.866631 0.933316 0.833351 Mg\n0.066685 0.933316 0.833351 Mg\n0.666652 0.133256 0.833445 Mg\n0.466604 0.133256 0.833445 Mg\n0.866744 0.333348 0.833445 Mg\n0.466604 0.333348 0.833445 Mg\n0.866744 0.533396 0.833445 Mg\n0.666652 0.533396 0.833445 Mg\n0.666666 0.333333 0.833475 Mg\n",
"nsites": 150,
"nelements": 1,
"elements": [
"Mg"
],
"chemical_system": "Mg",
"density": 1.7631040847243125,
"density_atomic": 0.04368508939070155,
"volume": 3433.665859269771,
"volume_molar": 13.78534608488594,
"formula_full": "Mg150",
"formula_reduced": "Mg",
"formula_anonymous": "A",
"formation_energy": 0.00021973596666,
"spacegroup": 194
},
{
"id": "oqmd-31787",
"created_at": "2022-09-04T14:49:02.662176Z",
"updated_at": "2022-09-04T14:49:02.662207Z",
"structure_string": "Mg149 Tl1\n1.0\n13.784234 -7.958334 0.000000\n0.000000 15.916669 0.000000\n0.000000 0.000000 15.648000\nMg Tl\n149 1\ndirect\n0.799075 0.000606 0.000000 Mg\n0.201531 0.000606 0.000000 Mg\n0.400205 0.200103 0.000000 Mg\n0.799897 0.200103 0.000000 Mg\n0.600082 0.200165 0.000000 Mg\n0.201531 0.200925 0.000000 Mg\n0.999393 0.200925 0.000000 Mg\n0.199739 0.399478 0.000000 Mg\n0.799836 0.399918 0.000000 Mg\n0.600082 0.399918 0.000000 Mg\n0.400354 0.400413 0.000000 Mg\n0.000000 0.400414 0.000000 Mg\n0.599586 0.599646 0.000000 Mg\n0.000000 0.599647 0.000000 Mg\n0.799897 0.599794 0.000000 Mg\n0.200034 0.600017 0.000000 Mg\n0.399983 0.600017 0.000000 Mg\n0.999393 0.798469 0.000000 Mg\n0.799075 0.798469 0.000000 Mg\n0.399983 0.799966 0.000000 Mg\n0.600522 0.800260 0.000000 Mg\n0.199739 0.800261 0.000000 Mg\n0.400354 0.000000 0.000000 Mg\n0.599586 0.000000 0.000000 Mg\n0.066488 0.333110 0.166635 Mg\n0.266622 0.333110 0.166635 Mg\n0.066488 0.733378 0.166635 Mg\n0.666890 0.733379 0.166635 Mg\n0.666890 0.933512 0.166635 Mg\n0.266622 0.933512 0.166635 Mg\n0.466760 0.133345 0.166656 Mg\n0.666585 0.133346 0.166656 Mg\n0.866655 0.333414 0.166656 Mg\n0.466760 0.333415 0.166656 Mg\n0.666585 0.533240 0.166656 Mg\n0.866655 0.533240 0.166656 Mg\n0.666667 0.333333 0.166700 Mg\n0.266621 0.533241 0.166740 Mg\n0.466759 0.733379 0.166740 Mg\n0.266621 0.733379 0.166740 Mg\n0.066786 0.533393 0.166763 Mg\n0.466607 0.533393 0.166763 Mg\n0.466607 0.933214 0.166763 Mg\n0.866455 0.133545 0.167149 Mg\n0.267090 0.133545 0.167149 Mg\n0.866455 0.732910 0.167149 Mg\n0.067030 0.134060 0.167997 Mg\n0.865940 0.932970 0.167997 Mg\n0.067030 0.932970 0.167997 Mg\n0.199915 0.399829 0.333230 Mg\n0.600170 0.800085 0.333230 Mg\n0.199915 0.800086 0.333230 Mg\n0.600023 0.200047 0.333314 Mg\n0.799953 0.399976 0.333314 Mg\n0.600023 0.399977 0.333314 Mg\n0.600058 0.000000 0.333317 Mg\n0.399991 0.000000 0.333317 Mg\n0.399991 0.399942 0.333317 Mg\n0.000000 0.399942 0.333317 Mg\n0.600058 0.600009 0.333317 Mg\n0.000000 0.600009 0.333317 Mg\n0.400125 0.200063 0.333346 Mg\n0.799937 0.200063 0.333346 Mg\n0.799937 0.599875 0.333346 Mg\n0.000000 0.000000 0.333390 Mg\n0.200029 0.600014 0.333462 Mg\n0.399985 0.600015 0.333462 Mg\n0.399985 0.799971 0.333462 Mg\n0.200095 0.000000 0.333738 Mg\n0.799974 0.000000 0.333738 Mg\n0.000000 0.200026 0.333738 Mg\n0.200095 0.200026 0.333738 Mg\n0.799974 0.799905 0.333738 Mg\n0.000000 0.799906 0.333738 Mg\n0.066618 0.133236 0.500000 Mg\n0.466754 0.133360 0.500000 Mg\n0.666607 0.133360 0.500000 Mg\n0.866635 0.133365 0.500000 Mg\n0.266731 0.133365 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266687 0.333348 0.500000 Mg\n0.066661 0.333349 0.500000 Mg\n0.866640 0.333393 0.500000 Mg\n0.466754 0.333394 0.500000 Mg\n0.666607 0.533246 0.500000 Mg\n0.866640 0.533247 0.500000 Mg\n0.066609 0.533304 0.500000 Mg\n0.466696 0.533304 0.500000 Mg\n0.266659 0.533318 0.500000 Mg\n0.866635 0.733270 0.500000 Mg\n0.666651 0.733312 0.500000 Mg\n0.066661 0.733312 0.500000 Mg\n0.466682 0.733341 0.500000 Mg\n0.266659 0.733341 0.500000 Mg\n0.266687 0.933339 0.500000 Mg\n0.666651 0.933339 0.500000 Mg\n0.866763 0.933381 0.500000 Mg\n0.066618 0.933382 0.500000 Mg\n0.466696 0.933391 0.500000 Mg\n0.200095 0.000000 0.666262 Mg\n0.799974 0.000000 0.666262 Mg\n0.000000 0.200026 0.666262 Mg\n0.200095 0.200026 0.666262 Mg\n0.799974 0.799905 0.666262 Mg\n0.000000 0.799906 0.666262 Mg\n0.200029 0.600014 0.666538 Mg\n0.399985 0.600015 0.666538 Mg\n0.399985 0.799971 0.666538 Mg\n0.000000 0.000000 0.666610 Mg\n0.400125 0.200063 0.666654 Mg\n0.799937 0.200063 0.666654 Mg\n0.799937 0.599875 0.666654 Mg\n0.600058 0.000000 0.666683 Mg\n0.399991 0.000000 0.666683 Mg\n0.399991 0.399942 0.666683 Mg\n0.000000 0.399942 0.666683 Mg\n0.600058 0.600009 0.666683 Mg\n0.000000 0.600009 0.666683 Mg\n0.600023 0.200047 0.666686 Mg\n0.799953 0.399976 0.666686 Mg\n0.600023 0.399977 0.666686 Mg\n0.199915 0.399829 0.666770 Mg\n0.600170 0.800085 0.666770 Mg\n0.199915 0.800086 0.666770 Mg\n0.067030 0.134060 0.832003 Mg\n0.865940 0.932970 0.832003 Mg\n0.067030 0.932970 0.832003 Mg\n0.866455 0.133545 0.832851 Mg\n0.267090 0.133545 0.832851 Mg\n0.866455 0.732910 0.832851 Mg\n0.066786 0.533393 0.833237 Mg\n0.466607 0.533393 0.833237 Mg\n0.466607 0.933214 0.833237 Mg\n0.266621 0.533241 0.833260 Mg\n0.466759 0.733379 0.833260 Mg\n0.266621 0.733379 0.833260 Mg\n0.666667 0.333333 0.833300 Mg\n0.466760 0.133345 0.833344 Mg\n0.666585 0.133346 0.833344 Mg\n0.866655 0.333414 0.833344 Mg\n0.466760 0.333415 0.833344 Mg\n0.666585 0.533240 0.833344 Mg\n0.866655 0.533240 0.833344 Mg\n0.066488 0.333110 0.833365 Mg\n0.266622 0.333110 0.833365 Mg\n0.066488 0.733378 0.833365 Mg\n0.666890 0.733379 0.833365 Mg\n0.666890 0.933512 0.833365 Mg\n0.266622 0.933512 0.833365 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tl"
],
"chemical_system": "Mg-Tl",
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"density": 1.7631562181448814,
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{
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{
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{
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"elements": [
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"density": 1.8095294430092304,
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{
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{
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"density": 1.792543145929069,
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{
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"structure_string": "Hf1 Mg149\n1.0\n13.796452 -7.965389 0.000000\n0.000000 15.930778 0.000000\n0.000000 0.000000 15.590136\nHf Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Hf\n0.601668 0.000135 0.000000 Mg\n0.398467 0.000135 0.000000 Mg\n0.196372 0.197719 0.000000 Mg\n0.001347 0.197719 0.000000 Mg\n0.599682 0.199365 0.000000 Mg\n0.799814 0.200186 0.000000 Mg\n0.400373 0.200187 0.000000 Mg\n0.398467 0.398332 0.000000 Mg\n0.999865 0.398332 0.000000 Mg\n0.599682 0.400317 0.000000 Mg\n0.800635 0.400317 0.000000 Mg\n0.200446 0.400891 0.000000 Mg\n0.799814 0.599627 0.000000 Mg\n0.400059 0.599940 0.000000 Mg\n0.199881 0.599941 0.000000 Mg\n0.999865 0.601533 0.000000 Mg\n0.601668 0.601533 0.000000 Mg\n0.599109 0.799555 0.000000 Mg\n0.200446 0.799555 0.000000 Mg\n0.400059 0.800119 0.000000 Mg\n0.802282 0.803628 0.000000 Mg\n0.001347 0.803628 0.000000 Mg\n0.802282 0.998653 0.000000 Mg\n0.196372 0.998654 0.000000 Mg\n0.065648 0.131296 0.164240 Mg\n0.868705 0.934352 0.164240 Mg\n0.065648 0.934352 0.164240 Mg\n0.265222 0.132611 0.165496 Mg\n0.867389 0.132611 0.165496 Mg\n0.867389 0.734778 0.165496 Mg\n0.666666 0.333333 0.166423 Mg\n0.465797 0.132929 0.166580 Mg\n0.667131 0.132929 0.166580 Mg\n0.465797 0.332869 0.166580 Mg\n0.867071 0.332869 0.166580 Mg\n0.667131 0.534202 0.166580 Mg\n0.867071 0.534203 0.166580 Mg\n0.066532 0.533266 0.166779 Mg\n0.466734 0.533266 0.166779 Mg\n0.466734 0.933469 0.166779 Mg\n0.266788 0.334249 0.166982 Mg\n0.067461 0.334249 0.166982 Mg\n0.665750 0.733211 0.166982 Mg\n0.067461 0.733212 0.166982 Mg\n0.665750 0.932539 0.166982 Mg\n0.266788 0.932539 0.166982 Mg\n0.266937 0.533874 0.167227 Mg\n0.266937 0.733063 0.167227 Mg\n0.466126 0.733063 0.167227 Mg\n0.199609 0.199825 0.332213 Mg\n0.000217 0.199826 0.332213 Mg\n0.000217 0.800391 0.332213 Mg\n0.800175 0.800392 0.332213 Mg\n0.199609 0.999783 0.332213 Mg\n0.800175 0.999783 0.332213 Mg\n0.600042 0.200084 0.333058 Mg\n0.600042 0.399958 0.333058 Mg\n0.799916 0.399958 0.333058 Mg\n0.800069 0.199931 0.333243 Mg\n0.399863 0.199931 0.333243 Mg\n0.800069 0.600138 0.333243 Mg\n0.600085 0.000124 0.333439 Mg\n0.400040 0.000124 0.333439 Mg\n0.999876 0.399915 0.333439 Mg\n0.400040 0.399915 0.333439 Mg\n0.600085 0.599961 0.333439 Mg\n0.999876 0.599961 0.333439 Mg\n0.399996 0.600003 0.333923 Mg\n0.200007 0.600004 0.333923 Mg\n0.399996 0.799993 0.333923 Mg\n0.200253 0.400506 0.333977 Mg\n0.200253 0.799747 0.333977 Mg\n0.599494 0.799747 0.333977 Mg\n0.000000 0.000000 0.334109 Mg\n0.866729 0.133271 0.500000 Mg\n0.266542 0.133271 0.500000 Mg\n0.066766 0.133532 0.500000 Mg\n0.467131 0.134211 0.500000 Mg\n0.667080 0.134211 0.500000 Mg\n0.865789 0.332919 0.500000 Mg\n0.467131 0.332920 0.500000 Mg\n0.266748 0.333222 0.500000 Mg\n0.066474 0.333222 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.667080 0.532869 0.500000 Mg\n0.865789 0.532869 0.500000 Mg\n0.066084 0.533042 0.500000 Mg\n0.466958 0.533042 0.500000 Mg\n0.266627 0.533255 0.500000 Mg\n0.066474 0.733252 0.500000 Mg\n0.666779 0.733252 0.500000 Mg\n0.466745 0.733373 0.500000 Mg\n0.266627 0.733373 0.500000 Mg\n0.866729 0.733458 0.500000 Mg\n0.066766 0.933234 0.500000 Mg\n0.866468 0.933234 0.500000 Mg\n0.266748 0.933526 0.500000 Mg\n0.666779 0.933526 0.500000 Mg\n0.466958 0.933915 0.500000 Mg\n0.000000 0.000000 0.665891 Mg\n0.200253 0.400506 0.666024 Mg\n0.200253 0.799747 0.666024 Mg\n0.599494 0.799747 0.666024 Mg\n0.399996 0.600003 0.666077 Mg\n0.200007 0.600004 0.666077 Mg\n0.399996 0.799993 0.666077 Mg\n0.600085 0.000124 0.666561 Mg\n0.400040 0.000124 0.666561 Mg\n0.999876 0.399915 0.666561 Mg\n0.400040 0.399915 0.666561 Mg\n0.600085 0.599961 0.666561 Mg\n0.999876 0.599961 0.666561 Mg\n0.800069 0.199931 0.666757 Mg\n0.399863 0.199931 0.666757 Mg\n0.800069 0.600138 0.666757 Mg\n0.600042 0.200084 0.666942 Mg\n0.600042 0.399958 0.666942 Mg\n0.799916 0.399958 0.666942 Mg\n0.199609 0.199825 0.667786 Mg\n0.000217 0.199826 0.667786 Mg\n0.000217 0.800391 0.667786 Mg\n0.800175 0.800392 0.667786 Mg\n0.199609 0.999783 0.667786 Mg\n0.800175 0.999783 0.667786 Mg\n0.266937 0.533874 0.832773 Mg\n0.266937 0.733063 0.832773 Mg\n0.466126 0.733063 0.832773 Mg\n0.266788 0.334249 0.833018 Mg\n0.067461 0.334249 0.833018 Mg\n0.665750 0.733211 0.833018 Mg\n0.067461 0.733212 0.833018 Mg\n0.665750 0.932539 0.833018 Mg\n0.266788 0.932539 0.833018 Mg\n0.066532 0.533266 0.833222 Mg\n0.466734 0.533266 0.833222 Mg\n0.466734 0.933469 0.833222 Mg\n0.465797 0.132929 0.833421 Mg\n0.667131 0.132929 0.833421 Mg\n0.465797 0.332869 0.833421 Mg\n0.867071 0.332869 0.833421 Mg\n0.667131 0.534202 0.833421 Mg\n0.867071 0.534203 0.833421 Mg\n0.666666 0.333333 0.833577 Mg\n0.265222 0.132611 0.834504 Mg\n0.867389 0.132611 0.834504 Mg\n0.867389 0.734778 0.834504 Mg\n0.065648 0.131296 0.835760 Mg\n0.868705 0.934352 0.835760 Mg\n0.065648 0.934352 0.835760 Mg\n",
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"elements": [
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"chemical_system": "Hf-Mg",
"density": 1.8414967706403589,
"density_atomic": 0.0437760886661774,
"volume": 3426.5281474517406,
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{
"id": "oqmd-31741",
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"updated_at": "2022-09-04T14:49:03.096036Z",
"structure_string": "Mg149 Hg1\n1.0\n13.776160 -7.953673 0.000000\n0.000000 15.907347 0.000000\n0.000000 0.000000 15.631283\nHg Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Hg\n0.802017 0.000968 0.000000 Mg\n0.198951 0.000968 0.000000 Mg\n0.198951 0.197983 0.000000 Mg\n0.999032 0.197983 0.000000 Mg\n0.399549 0.199774 0.000000 Mg\n0.800226 0.199775 0.000000 Mg\n0.600010 0.200020 0.000000 Mg\n0.199344 0.398686 0.000000 Mg\n0.399778 0.399806 0.000000 Mg\n0.000000 0.399807 0.000000 Mg\n0.799980 0.399990 0.000000 Mg\n0.600010 0.399990 0.000000 Mg\n0.199942 0.599971 0.000000 Mg\n0.400029 0.599971 0.000000 Mg\n0.600193 0.600222 0.000000 Mg\n0.000000 0.600223 0.000000 Mg\n0.800226 0.600451 0.000000 Mg\n0.400029 0.800058 0.000000 Mg\n0.601313 0.800656 0.000000 Mg\n0.199344 0.800657 0.000000 Mg\n0.802017 0.801050 0.000000 Mg\n0.999032 0.801050 0.000000 Mg\n0.600193 0.000000 0.000000 Mg\n0.399778 0.000000 0.000000 Mg\n0.066135 0.132270 0.165510 Mg\n0.867730 0.933865 0.165510 Mg\n0.066135 0.933865 0.165510 Mg\n0.066334 0.332483 0.166266 Mg\n0.266149 0.332483 0.166266 Mg\n0.667517 0.733851 0.166266 Mg\n0.066334 0.733851 0.166266 Mg\n0.667517 0.933666 0.166266 Mg\n0.266149 0.933666 0.166266 Mg\n0.266511 0.533022 0.166531 Mg\n0.466978 0.733489 0.166531 Mg\n0.266511 0.733489 0.166531 Mg\n0.066736 0.533368 0.166563 Mg\n0.466632 0.533368 0.166563 Mg\n0.466632 0.933264 0.166563 Mg\n0.466813 0.133368 0.166602 Mg\n0.666555 0.133368 0.166602 Mg\n0.866632 0.333445 0.166602 Mg\n0.466813 0.333445 0.166602 Mg\n0.866632 0.533187 0.166602 Mg\n0.666555 0.533187 0.166602 Mg\n0.666667 0.333333 0.166632 Mg\n0.866290 0.133710 0.167208 Mg\n0.267420 0.133710 0.167208 Mg\n0.866290 0.732580 0.167208 Mg\n0.000000 0.000000 0.332566 Mg\n0.199908 0.399816 0.333102 Mg\n0.600184 0.800092 0.333102 Mg\n0.199908 0.800092 0.333102 Mg\n0.000000 0.399871 0.333130 Mg\n0.399863 0.399872 0.333130 Mg\n0.600129 0.600138 0.333130 Mg\n0.000000 0.600138 0.333130 Mg\n0.399863 0.000000 0.333130 Mg\n0.600129 0.000000 0.333130 Mg\n0.000106 0.199848 0.333168 Mg\n0.199742 0.199848 0.333168 Mg\n0.800152 0.800258 0.333168 Mg\n0.000106 0.800258 0.333168 Mg\n0.199742 0.999894 0.333168 Mg\n0.800152 0.999894 0.333168 Mg\n0.600002 0.200003 0.333257 Mg\n0.799997 0.399998 0.333257 Mg\n0.600002 0.399999 0.333257 Mg\n0.399992 0.600008 0.333312 Mg\n0.200017 0.600008 0.333312 Mg\n0.399992 0.799983 0.333312 Mg\n0.799978 0.200021 0.333368 Mg\n0.400043 0.200021 0.333368 Mg\n0.799978 0.599957 0.333368 Mg\n0.066570 0.133140 0.500000 Mg\n0.266613 0.133307 0.500000 Mg\n0.866694 0.133307 0.500000 Mg\n0.466696 0.133323 0.500000 Mg\n0.666627 0.133323 0.500000 Mg\n0.266655 0.333240 0.500000 Mg\n0.066585 0.333240 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466696 0.333373 0.500000 Mg\n0.866677 0.333373 0.500000 Mg\n0.266625 0.533250 0.500000 Mg\n0.066561 0.533280 0.500000 Mg\n0.466719 0.533280 0.500000 Mg\n0.666627 0.533303 0.500000 Mg\n0.866677 0.533304 0.500000 Mg\n0.666760 0.733345 0.500000 Mg\n0.066585 0.733345 0.500000 Mg\n0.466750 0.733375 0.500000 Mg\n0.266625 0.733375 0.500000 Mg\n0.866694 0.733387 0.500000 Mg\n0.666760 0.933415 0.500000 Mg\n0.266655 0.933415 0.500000 Mg\n0.066570 0.933429 0.500000 Mg\n0.866860 0.933430 0.500000 Mg\n0.466719 0.933439 0.500000 Mg\n0.799978 0.200021 0.666632 Mg\n0.400043 0.200021 0.666632 Mg\n0.799978 0.599957 0.666632 Mg\n0.399992 0.600008 0.666688 Mg\n0.200017 0.600008 0.666688 Mg\n0.399992 0.799983 0.666688 Mg\n0.600002 0.200003 0.666742 Mg\n0.799997 0.399998 0.666742 Mg\n0.600002 0.399999 0.666742 Mg\n0.000106 0.199848 0.666831 Mg\n0.199742 0.199848 0.666831 Mg\n0.800152 0.800258 0.666831 Mg\n0.000106 0.800258 0.666831 Mg\n0.199742 0.999894 0.666831 Mg\n0.800152 0.999894 0.666831 Mg\n0.000000 0.399871 0.666870 Mg\n0.399863 0.399872 0.666870 Mg\n0.600129 0.600138 0.666870 Mg\n0.000000 0.600138 0.666870 Mg\n0.399863 0.000000 0.666870 Mg\n0.600129 0.000000 0.666870 Mg\n0.199908 0.399816 0.666898 Mg\n0.600184 0.800092 0.666898 Mg\n0.199908 0.800092 0.666898 Mg\n0.000000 0.000000 0.667434 Mg\n0.866290 0.133710 0.832792 Mg\n0.267420 0.133710 0.832792 Mg\n0.866290 0.732580 0.832792 Mg\n0.666667 0.333333 0.833368 Mg\n0.466813 0.133368 0.833397 Mg\n0.666555 0.133368 0.833397 Mg\n0.866632 0.333445 0.833397 Mg\n0.466813 0.333445 0.833397 Mg\n0.866632 0.533187 0.833397 Mg\n0.666555 0.533187 0.833397 Mg\n0.066736 0.533368 0.833437 Mg\n0.466632 0.533368 0.833437 Mg\n0.466632 0.933264 0.833437 Mg\n0.266511 0.533022 0.833468 Mg\n0.466978 0.733489 0.833468 Mg\n0.266511 0.733489 0.833468 Mg\n0.066334 0.332483 0.833735 Mg\n0.266149 0.332483 0.833735 Mg\n0.667517 0.733851 0.833735 Mg\n0.066334 0.733851 0.833735 Mg\n0.667517 0.933666 0.833735 Mg\n0.266149 0.933666 0.833735 Mg\n0.066135 0.132270 0.834490 Mg\n0.867730 0.933865 0.834490 Mg\n0.066135 0.933865 0.834490 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Hg",
"Mg"
],
"chemical_system": "Hg-Mg",
"density": 1.8527772026368237,
"density_atomic": 0.04378957197561188,
"volume": 3425.473080292743,
"volume_molar": 13.75245403940912,
"formula_full": "Mg149 Hg1",
"formula_reduced": "Mg149Hg",
"formula_anonymous": "AB149",
"formation_energy": -0.0028454366720006,
"spacegroup": 187
}
]
}