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{
"id": "oqmd-31786",
"created_at": "2022-09-04T14:49:03.113209Z",
"updated_at": "2022-09-04T14:49:03.113250Z",
"structure_string": "Mg149 Ti1\n1.0\n13.793622 -7.963755 0.000000\n0.000000 15.927509 0.000000\n0.000000 0.000000 15.585280\nMg Ti\n149 1\ndirect\n0.601859 0.000223 0.000000 Mg\n0.398365 0.000223 0.000000 Mg\n0.000360 0.195679 0.000000 Mg\n0.195319 0.195679 0.000000 Mg\n0.599703 0.199406 0.000000 Mg\n0.400000 0.200000 0.000000 Mg\n0.800000 0.200000 0.000000 Mg\n0.999777 0.398141 0.000000 Mg\n0.398365 0.398141 0.000000 Mg\n0.199833 0.399666 0.000000 Mg\n0.800594 0.400297 0.000000 Mg\n0.599703 0.400297 0.000000 Mg\n0.199855 0.599927 0.000000 Mg\n0.400073 0.599927 0.000000 Mg\n0.800000 0.600000 0.000000 Mg\n0.601859 0.601635 0.000000 Mg\n0.999777 0.601636 0.000000 Mg\n0.400073 0.800145 0.000000 Mg\n0.600333 0.800166 0.000000 Mg\n0.199833 0.800167 0.000000 Mg\n0.000360 0.804680 0.000000 Mg\n0.804321 0.804681 0.000000 Mg\n0.195319 0.999640 0.000000 Mg\n0.804321 0.999640 0.000000 Mg\n0.065095 0.130189 0.162796 Mg\n0.065095 0.934905 0.162796 Mg\n0.869811 0.934905 0.162796 Mg\n0.266331 0.133166 0.166009 Mg\n0.866835 0.133166 0.166009 Mg\n0.866835 0.733669 0.166009 Mg\n0.066542 0.533271 0.166464 Mg\n0.466729 0.533271 0.166464 Mg\n0.466729 0.933458 0.166464 Mg\n0.666667 0.333333 0.166505 Mg\n0.266350 0.333302 0.166556 Mg\n0.066952 0.333302 0.166556 Mg\n0.066952 0.733650 0.166556 Mg\n0.666698 0.733650 0.166556 Mg\n0.666698 0.933048 0.166556 Mg\n0.266350 0.933048 0.166556 Mg\n0.666944 0.133186 0.166659 Mg\n0.466242 0.133187 0.166659 Mg\n0.466242 0.333056 0.166659 Mg\n0.866814 0.333056 0.166659 Mg\n0.666944 0.533757 0.166659 Mg\n0.866814 0.533758 0.166659 Mg\n0.266732 0.533464 0.166832 Mg\n0.466537 0.733268 0.166832 Mg\n0.266732 0.733268 0.166832 Mg\n0.199291 0.199534 0.331979 Mg\n0.000243 0.199534 0.331979 Mg\n0.800466 0.800709 0.331979 Mg\n0.000243 0.800709 0.331979 Mg\n0.800466 0.999757 0.331979 Mg\n0.199291 0.999757 0.331979 Mg\n0.000000 0.399783 0.333128 Mg\n0.399779 0.399783 0.333128 Mg\n0.600217 0.600221 0.333128 Mg\n0.000000 0.600222 0.333128 Mg\n0.600217 0.000000 0.333128 Mg\n0.399779 0.000000 0.333128 Mg\n0.599971 0.199942 0.333218 Mg\n0.599971 0.400029 0.333218 Mg\n0.800059 0.400029 0.333218 Mg\n0.000000 0.000000 0.333263 Mg\n0.399841 0.199920 0.333454 Mg\n0.800079 0.199920 0.333454 Mg\n0.800079 0.600159 0.333454 Mg\n0.200118 0.400236 0.333619 Mg\n0.599764 0.799882 0.333619 Mg\n0.200118 0.799882 0.333619 Mg\n0.199995 0.599997 0.333660 Mg\n0.400003 0.599998 0.333660 Mg\n0.400003 0.800006 0.333660 Mg\n0.866901 0.133099 0.500000 Mg\n0.266198 0.133099 0.500000 Mg\n0.066599 0.133198 0.500000 Mg\n0.667004 0.133911 0.500000 Mg\n0.466908 0.133912 0.500000 Mg\n0.066360 0.332852 0.500000 Mg\n0.266493 0.332852 0.500000 Mg\n0.866089 0.332996 0.500000 Mg\n0.466908 0.332996 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466956 0.533044 0.500000 Mg\n0.066089 0.533044 0.500000 Mg\n0.266525 0.533050 0.500000 Mg\n0.667004 0.533093 0.500000 Mg\n0.866089 0.533093 0.500000 Mg\n0.466950 0.733475 0.500000 Mg\n0.266525 0.733475 0.500000 Mg\n0.066360 0.733508 0.500000 Mg\n0.667148 0.733508 0.500000 Mg\n0.866901 0.733803 0.500000 Mg\n0.866803 0.933401 0.500000 Mg\n0.066599 0.933401 0.500000 Mg\n0.667148 0.933640 0.500000 Mg\n0.266493 0.933641 0.500000 Mg\n0.466956 0.933912 0.500000 Mg\n0.199995 0.599997 0.666340 Mg\n0.400003 0.599998 0.666340 Mg\n0.400003 0.800006 0.666340 Mg\n0.200118 0.400236 0.666381 Mg\n0.599764 0.799882 0.666381 Mg\n0.200118 0.799882 0.666381 Mg\n0.399841 0.199920 0.666546 Mg\n0.800079 0.199920 0.666546 Mg\n0.800079 0.600159 0.666546 Mg\n0.000000 0.000000 0.666737 Mg\n0.599971 0.199942 0.666782 Mg\n0.599971 0.400029 0.666782 Mg\n0.800059 0.400029 0.666782 Mg\n0.000000 0.399783 0.666872 Mg\n0.399779 0.399783 0.666872 Mg\n0.600217 0.600221 0.666872 Mg\n0.000000 0.600222 0.666872 Mg\n0.600217 0.000000 0.666872 Mg\n0.399779 0.000000 0.666872 Mg\n0.199291 0.199534 0.668021 Mg\n0.000243 0.199534 0.668021 Mg\n0.800466 0.800709 0.668021 Mg\n0.000243 0.800709 0.668021 Mg\n0.800466 0.999757 0.668021 Mg\n0.199291 0.999757 0.668021 Mg\n0.266732 0.533464 0.833168 Mg\n0.466537 0.733268 0.833168 Mg\n0.266732 0.733268 0.833168 Mg\n0.666944 0.133186 0.833341 Mg\n0.466242 0.133187 0.833341 Mg\n0.466242 0.333056 0.833341 Mg\n0.866814 0.333056 0.833341 Mg\n0.666944 0.533757 0.833341 Mg\n0.866814 0.533758 0.833341 Mg\n0.266350 0.333302 0.833444 Mg\n0.066952 0.333302 0.833444 Mg\n0.066952 0.733650 0.833444 Mg\n0.666698 0.733650 0.833444 Mg\n0.666698 0.933048 0.833444 Mg\n0.266350 0.933048 0.833444 Mg\n0.666667 0.333333 0.833495 Mg\n0.066542 0.533271 0.833536 Mg\n0.466729 0.533271 0.833536 Mg\n0.466729 0.933458 0.833536 Mg\n0.266331 0.133166 0.833991 Mg\n0.866835 0.133166 0.833991 Mg\n0.866835 0.733669 0.833991 Mg\n0.065095 0.130189 0.837204 Mg\n0.065095 0.934905 0.837204 Mg\n0.869811 0.934905 0.837204 Mg\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 1.7794793394129516,
"density_atomic": 0.04380770181914181,
"volume": 3424.055446215108,
"volume_molar": 13.746762578101327,
"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
"formula_anonymous": "AB149",
"formation_energy": 0.0041885560025326,
"spacegroup": 187
},
{
"id": "oqmd-31715",
"created_at": "2022-09-04T15:15:52.028548Z",
"updated_at": "2022-09-04T15:15:52.028576Z",
"structure_string": "Mg149 As1\n1.0\n13.783001 -7.957623 0.000000\n0.000000 15.915246 0.000000\n0.000000 0.000000 15.604084\nAs Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 As\n0.198228 0.001468 0.000000 Mg\n0.803239 0.001468 0.000000 Mg\n0.198228 0.196760 0.000000 Mg\n0.998532 0.196761 0.000000 Mg\n0.800511 0.199489 0.000000 Mg\n0.398979 0.199490 0.000000 Mg\n0.600059 0.200119 0.000000 Mg\n0.198780 0.397560 0.000000 Mg\n0.799882 0.399941 0.000000 Mg\n0.600059 0.399941 0.000000 Mg\n0.000249 0.400140 0.000000 Mg\n0.399891 0.400140 0.000000 Mg\n0.400054 0.599946 0.000000 Mg\n0.199893 0.599946 0.000000 Mg\n0.599861 0.600109 0.000000 Mg\n0.000249 0.600109 0.000000 Mg\n0.800511 0.601021 0.000000 Mg\n0.400054 0.800107 0.000000 Mg\n0.198780 0.801220 0.000000 Mg\n0.602440 0.801220 0.000000 Mg\n0.803239 0.801771 0.000000 Mg\n0.998532 0.801772 0.000000 Mg\n0.599861 0.999751 0.000000 Mg\n0.399891 0.999752 0.000000 Mg\n0.065725 0.131450 0.164745 Mg\n0.065725 0.934274 0.164745 Mg\n0.868550 0.934275 0.164745 Mg\n0.265614 0.331561 0.165869 Mg\n0.065947 0.331561 0.165869 Mg\n0.668439 0.734386 0.165869 Mg\n0.065947 0.734386 0.165869 Mg\n0.668439 0.934053 0.165869 Mg\n0.265614 0.934053 0.165869 Mg\n0.266267 0.532535 0.166134 Mg\n0.467465 0.733732 0.166134 Mg\n0.266267 0.733733 0.166134 Mg\n0.666625 0.133263 0.166270 Mg\n0.466639 0.133263 0.166270 Mg\n0.866736 0.333375 0.166270 Mg\n0.466639 0.333376 0.166270 Mg\n0.866736 0.533361 0.166270 Mg\n0.666625 0.533361 0.166270 Mg\n0.666667 0.333333 0.166273 Mg\n0.066690 0.533345 0.166365 Mg\n0.466655 0.533345 0.166365 Mg\n0.466655 0.933311 0.166365 Mg\n0.866452 0.133547 0.167282 Mg\n0.267095 0.133547 0.167282 Mg\n0.866452 0.732905 0.167282 Mg\n0.000000 0.000000 0.331593 Mg\n0.199788 0.399577 0.332742 Mg\n0.600424 0.800212 0.332742 Mg\n0.199788 0.800212 0.332742 Mg\n0.399719 0.399759 0.333017 Mg\n0.000000 0.399759 0.333017 Mg\n0.000000 0.600281 0.333017 Mg\n0.600241 0.600281 0.333017 Mg\n0.600241 0.000000 0.333017 Mg\n0.399719 0.000000 0.333017 Mg\n0.599984 0.199968 0.333092 Mg\n0.599984 0.400016 0.333092 Mg\n0.800033 0.400016 0.333092 Mg\n0.399763 0.199881 0.333098 Mg\n0.800119 0.199882 0.333098 Mg\n0.800119 0.600237 0.333098 Mg\n0.199996 0.599998 0.333130 Mg\n0.400002 0.599998 0.333130 Mg\n0.400002 0.800004 0.333130 Mg\n0.199496 0.199647 0.333140 Mg\n0.000151 0.199648 0.333140 Mg\n0.000151 0.800504 0.333140 Mg\n0.800353 0.800504 0.333140 Mg\n0.800353 0.999849 0.333140 Mg\n0.199496 0.999849 0.333140 Mg\n0.066525 0.133050 0.500000 Mg\n0.266548 0.133274 0.500000 Mg\n0.866726 0.133274 0.500000 Mg\n0.466763 0.133313 0.500000 Mg\n0.666550 0.133314 0.500000 Mg\n0.066564 0.333045 0.500000 Mg\n0.266482 0.333046 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866686 0.333450 0.500000 Mg\n0.466763 0.333450 0.500000 Mg\n0.666550 0.533236 0.500000 Mg\n0.866686 0.533237 0.500000 Mg\n0.266676 0.533353 0.500000 Mg\n0.066836 0.533418 0.500000 Mg\n0.466582 0.533418 0.500000 Mg\n0.266676 0.733323 0.500000 Mg\n0.466647 0.733323 0.500000 Mg\n0.866726 0.733452 0.500000 Mg\n0.666954 0.733518 0.500000 Mg\n0.066564 0.733518 0.500000 Mg\n0.466582 0.933164 0.500000 Mg\n0.666954 0.933436 0.500000 Mg\n0.266482 0.933437 0.500000 Mg\n0.866951 0.933475 0.500000 Mg\n0.066525 0.933475 0.500000 Mg\n0.199496 0.199647 0.666859 Mg\n0.000151 0.199648 0.666859 Mg\n0.000151 0.800504 0.666859 Mg\n0.800353 0.800504 0.666859 Mg\n0.800353 0.999849 0.666859 Mg\n0.199496 0.999849 0.666859 Mg\n0.199996 0.599998 0.666870 Mg\n0.400002 0.599998 0.666870 Mg\n0.400002 0.800004 0.666870 Mg\n0.399763 0.199881 0.666902 Mg\n0.800119 0.199882 0.666902 Mg\n0.800119 0.600237 0.666902 Mg\n0.599984 0.199968 0.666908 Mg\n0.599984 0.400016 0.666908 Mg\n0.800033 0.400016 0.666908 Mg\n0.399719 0.399759 0.666984 Mg\n0.000000 0.399759 0.666984 Mg\n0.000000 0.600281 0.666984 Mg\n0.600241 0.600281 0.666984 Mg\n0.600241 0.000000 0.666984 Mg\n0.399719 0.000000 0.666984 Mg\n0.199788 0.399577 0.667258 Mg\n0.600424 0.800212 0.667258 Mg\n0.199788 0.800212 0.667258 Mg\n0.000000 0.000000 0.668407 Mg\n0.866452 0.133547 0.832718 Mg\n0.267095 0.133547 0.832718 Mg\n0.866452 0.732905 0.832718 Mg\n0.066690 0.533345 0.833635 Mg\n0.466655 0.533345 0.833635 Mg\n0.466655 0.933311 0.833635 Mg\n0.666667 0.333333 0.833727 Mg\n0.666625 0.133263 0.833730 Mg\n0.466639 0.133263 0.833730 Mg\n0.866736 0.333375 0.833730 Mg\n0.466639 0.333376 0.833730 Mg\n0.866736 0.533361 0.833730 Mg\n0.666625 0.533361 0.833730 Mg\n0.266267 0.532535 0.833866 Mg\n0.467465 0.733732 0.833866 Mg\n0.266267 0.733733 0.833866 Mg\n0.265614 0.331561 0.834131 Mg\n0.065947 0.331561 0.834131 Mg\n0.668439 0.734386 0.834131 Mg\n0.065947 0.734386 0.834131 Mg\n0.668439 0.934053 0.834131 Mg\n0.265614 0.934053 0.834131 Mg\n0.065725 0.131450 0.835256 Mg\n0.065725 0.934274 0.835256 Mg\n0.868550 0.934275 0.835256 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"As",
"Mg"
],
"chemical_system": "As-Mg",
"density": 1.7931999239004819,
"density_atomic": 0.04382236744164604,
"volume": 3422.9095495522993,
"volume_molar": 13.742162077434761,
"formula_full": "Mg149 As1",
"formula_reduced": "Mg149As",
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"formation_energy": -0.0028655752055588,
"spacegroup": 187
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{
"id": "oqmd-31755",
"created_at": "2022-09-04T14:49:00.839572Z",
"updated_at": "2022-09-04T14:49:00.839591Z",
"structure_string": "Mg149 Nb1\n1.0\n13.797427 -7.965952 0.000000\n0.000000 15.931904 0.000000\n0.000000 0.000000 15.569607\nMg Nb\n149 1\ndirect\n0.602662 0.000424 0.000000 Mg\n0.397762 0.000424 0.000000 Mg\n0.193348 0.193520 0.000000 Mg\n0.000172 0.193520 0.000000 Mg\n0.599621 0.199243 0.000000 Mg\n0.399876 0.199938 0.000000 Mg\n0.800062 0.199938 0.000000 Mg\n0.397762 0.397337 0.000000 Mg\n0.999576 0.397338 0.000000 Mg\n0.199644 0.399288 0.000000 Mg\n0.599621 0.400379 0.000000 Mg\n0.800757 0.400379 0.000000 Mg\n0.199631 0.599816 0.000000 Mg\n0.400184 0.599816 0.000000 Mg\n0.800062 0.600124 0.000000 Mg\n0.602662 0.602238 0.000000 Mg\n0.999576 0.602238 0.000000 Mg\n0.199644 0.800356 0.000000 Mg\n0.600712 0.800356 0.000000 Mg\n0.400184 0.800369 0.000000 Mg\n0.000172 0.806652 0.000000 Mg\n0.806480 0.806652 0.000000 Mg\n0.193348 0.999828 0.000000 Mg\n0.806480 0.999828 0.000000 Mg\n0.064512 0.129024 0.161140 Mg\n0.870976 0.935488 0.161140 Mg\n0.064512 0.935488 0.161140 Mg\n0.266632 0.133316 0.166060 Mg\n0.866684 0.133316 0.166060 Mg\n0.866684 0.733368 0.166060 Mg\n0.066544 0.533272 0.166363 Mg\n0.466728 0.533272 0.166363 Mg\n0.466728 0.933456 0.166363 Mg\n0.266160 0.333153 0.166485 Mg\n0.066993 0.333153 0.166485 Mg\n0.666847 0.733839 0.166485 Mg\n0.066993 0.733840 0.166485 Mg\n0.666847 0.933007 0.166485 Mg\n0.266160 0.933007 0.166485 Mg\n0.666667 0.333334 0.166727 Mg\n0.666930 0.133210 0.166743 Mg\n0.466280 0.133210 0.166743 Mg\n0.466280 0.333070 0.166743 Mg\n0.866791 0.333070 0.166743 Mg\n0.866791 0.533720 0.166743 Mg\n0.666930 0.533720 0.166743 Mg\n0.266794 0.533588 0.166960 Mg\n0.466412 0.733206 0.166960 Mg\n0.266794 0.733207 0.166960 Mg\n0.199102 0.199392 0.331396 Mg\n0.000289 0.199392 0.331396 Mg\n0.000289 0.800898 0.331396 Mg\n0.800608 0.800898 0.331396 Mg\n0.199102 0.999710 0.331396 Mg\n0.800608 0.999711 0.331396 Mg\n0.600250 0.000000 0.333140 Mg\n0.399763 0.000000 0.333140 Mg\n0.000000 0.399750 0.333140 Mg\n0.399763 0.399750 0.333140 Mg\n0.600250 0.600237 0.333140 Mg\n0.000000 0.600237 0.333140 Mg\n0.600004 0.200008 0.333321 Mg\n0.600004 0.399996 0.333321 Mg\n0.799993 0.399996 0.333321 Mg\n0.000000 0.000000 0.333342 Mg\n0.399959 0.199980 0.333550 Mg\n0.800020 0.199980 0.333550 Mg\n0.800020 0.600040 0.333550 Mg\n0.200188 0.400376 0.333750 Mg\n0.599624 0.799812 0.333750 Mg\n0.200188 0.799812 0.333750 Mg\n0.399967 0.600033 0.333866 Mg\n0.200066 0.600033 0.333866 Mg\n0.399967 0.799934 0.333866 Mg\n0.266151 0.133076 0.500000 Mg\n0.866925 0.133076 0.500000 Mg\n0.066657 0.133314 0.500000 Mg\n0.467024 0.134112 0.500000 Mg\n0.667088 0.134112 0.500000 Mg\n0.266528 0.332902 0.500000 Mg\n0.066374 0.332902 0.500000 Mg\n0.467024 0.332912 0.500000 Mg\n0.865888 0.332912 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.667088 0.532976 0.500000 Mg\n0.865888 0.532976 0.500000 Mg\n0.466986 0.533014 0.500000 Mg\n0.066028 0.533014 0.500000 Mg\n0.266526 0.533051 0.500000 Mg\n0.066374 0.733472 0.500000 Mg\n0.667098 0.733472 0.500000 Mg\n0.466949 0.733474 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.866925 0.733849 0.500000 Mg\n0.866686 0.933343 0.500000 Mg\n0.066657 0.933343 0.500000 Mg\n0.266528 0.933626 0.500000 Mg\n0.667098 0.933626 0.500000 Mg\n0.466986 0.933972 0.500000 Mg\n0.399967 0.600033 0.666134 Mg\n0.200066 0.600033 0.666134 Mg\n0.399967 0.799934 0.666134 Mg\n0.200188 0.400376 0.666250 Mg\n0.599624 0.799812 0.666250 Mg\n0.200188 0.799812 0.666250 Mg\n0.399959 0.199980 0.666449 Mg\n0.800020 0.199980 0.666449 Mg\n0.800020 0.600040 0.666449 Mg\n0.000000 0.000000 0.666658 Mg\n0.600004 0.200008 0.666678 Mg\n0.600004 0.399996 0.666678 Mg\n0.799993 0.399996 0.666678 Mg\n0.600250 0.000000 0.666860 Mg\n0.399763 0.000000 0.666860 Mg\n0.000000 0.399750 0.666860 Mg\n0.399763 0.399750 0.666860 Mg\n0.600250 0.600237 0.666860 Mg\n0.000000 0.600237 0.666860 Mg\n0.199102 0.199392 0.668604 Mg\n0.000289 0.199392 0.668604 Mg\n0.000289 0.800898 0.668604 Mg\n0.800608 0.800898 0.668604 Mg\n0.199102 0.999710 0.668604 Mg\n0.800608 0.999711 0.668604 Mg\n0.266794 0.533588 0.833040 Mg\n0.466412 0.733206 0.833040 Mg\n0.266794 0.733207 0.833040 Mg\n0.666930 0.133210 0.833256 Mg\n0.466280 0.133210 0.833256 Mg\n0.466280 0.333070 0.833256 Mg\n0.866791 0.333070 0.833256 Mg\n0.866791 0.533720 0.833256 Mg\n0.666930 0.533720 0.833256 Mg\n0.666667 0.333334 0.833273 Mg\n0.266160 0.333153 0.833515 Mg\n0.066993 0.333153 0.833515 Mg\n0.666847 0.733839 0.833515 Mg\n0.066993 0.733840 0.833515 Mg\n0.666847 0.933007 0.833515 Mg\n0.266160 0.933007 0.833515 Mg\n0.066544 0.533272 0.833637 Mg\n0.466728 0.533272 0.833637 Mg\n0.466728 0.933456 0.833637 Mg\n0.266632 0.133316 0.833940 Mg\n0.866684 0.133316 0.833940 Mg\n0.866684 0.733368 0.833940 Mg\n0.064512 0.129024 0.838859 Mg\n0.870976 0.935488 0.838859 Mg\n0.064512 0.935488 0.838859 Mg\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
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{
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{
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"structure_string": "Mg149 Cd1\n1.0\n13.771522 -7.950996 0.000000\n0.000000 15.901991 0.000000\n0.000000 0.000000 15.624136\nCd Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cd\n0.199418 0.000610 0.000000 Mg\n0.801192 0.000610 0.000000 Mg\n0.199418 0.198808 0.000000 Mg\n0.999390 0.198808 0.000000 Mg\n0.399617 0.199808 0.000000 Mg\n0.800192 0.199808 0.000000 Mg\n0.599962 0.199924 0.000000 Mg\n0.199584 0.399169 0.000000 Mg\n0.399867 0.399946 0.000000 Mg\n0.000000 0.399947 0.000000 Mg\n0.599962 0.400038 0.000000 Mg\n0.800076 0.400038 0.000000 Mg\n0.400056 0.599944 0.000000 Mg\n0.199888 0.599944 0.000000 Mg\n0.000000 0.600132 0.000000 Mg\n0.600054 0.600133 0.000000 Mg\n0.800192 0.600383 0.000000 Mg\n0.400056 0.800112 0.000000 Mg\n0.199584 0.800415 0.000000 Mg\n0.600831 0.800416 0.000000 Mg\n0.999390 0.800581 0.000000 Mg\n0.801192 0.800582 0.000000 Mg\n0.399867 0.000000 0.000000 Mg\n0.600054 0.000000 0.000000 Mg\n0.066397 0.132794 0.166005 Mg\n0.867206 0.933603 0.166005 Mg\n0.066397 0.933603 0.166005 Mg\n0.266273 0.332727 0.166426 Mg\n0.066455 0.332727 0.166426 Mg\n0.066455 0.733727 0.166426 Mg\n0.667273 0.733727 0.166426 Mg\n0.667273 0.933546 0.166426 Mg\n0.266273 0.933546 0.166426 Mg\n0.466781 0.133345 0.166566 Mg\n0.666564 0.133345 0.166566 Mg\n0.466781 0.333436 0.166566 Mg\n0.866655 0.333436 0.166566 Mg\n0.666564 0.533219 0.166566 Mg\n0.866655 0.533219 0.166566 Mg\n0.666666 0.333333 0.166580 Mg\n0.466627 0.533372 0.166628 Mg\n0.066745 0.533373 0.166628 Mg\n0.466627 0.933255 0.166628 Mg\n0.266554 0.533110 0.166704 Mg\n0.266554 0.733445 0.166704 Mg\n0.466890 0.733445 0.166704 Mg\n0.866348 0.133652 0.167193 Mg\n0.267304 0.133652 0.167193 Mg\n0.866348 0.732696 0.167193 Mg\n0.000000 0.000000 0.332905 Mg\n0.000000 0.199902 0.333224 Mg\n0.199852 0.199902 0.333224 Mg\n0.800098 0.800148 0.333224 Mg\n0.000000 0.800148 0.333224 Mg\n0.199852 0.000000 0.333224 Mg\n0.800098 0.000000 0.333224 Mg\n0.399882 0.000000 0.333235 Mg\n0.600168 0.000000 0.333235 Mg\n0.000000 0.399832 0.333235 Mg\n0.399882 0.399833 0.333235 Mg\n0.000000 0.600117 0.333235 Mg\n0.600168 0.600117 0.333235 Mg\n0.199953 0.399906 0.333245 Mg\n0.199953 0.800047 0.333245 Mg\n0.600093 0.800047 0.333245 Mg\n0.600008 0.200016 0.333274 Mg\n0.600008 0.399992 0.333274 Mg\n0.799984 0.399992 0.333274 Mg\n0.799979 0.200021 0.333385 Mg\n0.400042 0.200021 0.333385 Mg\n0.799979 0.599958 0.333385 Mg\n0.400009 0.599991 0.333444 Mg\n0.199983 0.599992 0.333444 Mg\n0.400009 0.800017 0.333444 Mg\n0.066608 0.133216 0.500000 Mg\n0.866684 0.133316 0.500000 Mg\n0.266631 0.133316 0.500000 Mg\n0.466744 0.133348 0.500000 Mg\n0.666605 0.133348 0.500000 Mg\n0.266690 0.333276 0.500000 Mg\n0.066586 0.333276 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866652 0.333395 0.500000 Mg\n0.466744 0.333396 0.500000 Mg\n0.866652 0.533256 0.500000 Mg\n0.666605 0.533257 0.500000 Mg\n0.466722 0.533278 0.500000 Mg\n0.066557 0.533279 0.500000 Mg\n0.266648 0.533297 0.500000 Mg\n0.066586 0.733310 0.500000 Mg\n0.666724 0.733310 0.500000 Mg\n0.266648 0.733351 0.500000 Mg\n0.466704 0.733352 0.500000 Mg\n0.866684 0.733368 0.500000 Mg\n0.866784 0.933392 0.500000 Mg\n0.066608 0.933392 0.500000 Mg\n0.666724 0.933414 0.500000 Mg\n0.266690 0.933414 0.500000 Mg\n0.466722 0.933444 0.500000 Mg\n0.400009 0.599991 0.666556 Mg\n0.199983 0.599992 0.666556 Mg\n0.400009 0.800017 0.666556 Mg\n0.799979 0.200021 0.666615 Mg\n0.400042 0.200021 0.666615 Mg\n0.799979 0.599958 0.666615 Mg\n0.600008 0.200016 0.666726 Mg\n0.600008 0.399992 0.666726 Mg\n0.799984 0.399992 0.666726 Mg\n0.199953 0.399906 0.666754 Mg\n0.199953 0.800047 0.666754 Mg\n0.600093 0.800047 0.666754 Mg\n0.399882 0.000000 0.666765 Mg\n0.600168 0.000000 0.666765 Mg\n0.000000 0.399832 0.666765 Mg\n0.399882 0.399833 0.666765 Mg\n0.000000 0.600117 0.666765 Mg\n0.600168 0.600117 0.666765 Mg\n0.000000 0.199902 0.666776 Mg\n0.199852 0.199902 0.666776 Mg\n0.800098 0.800148 0.666776 Mg\n0.000000 0.800148 0.666776 Mg\n0.199852 0.000000 0.666776 Mg\n0.800098 0.000000 0.666776 Mg\n0.000000 0.000000 0.667095 Mg\n0.866348 0.133652 0.832807 Mg\n0.267304 0.133652 0.832807 Mg\n0.866348 0.732696 0.832807 Mg\n0.266554 0.533110 0.833296 Mg\n0.266554 0.733445 0.833296 Mg\n0.466890 0.733445 0.833296 Mg\n0.466627 0.533372 0.833372 Mg\n0.066745 0.533373 0.833372 Mg\n0.466627 0.933255 0.833372 Mg\n0.666666 0.333333 0.833420 Mg\n0.466781 0.133345 0.833434 Mg\n0.666564 0.133345 0.833434 Mg\n0.466781 0.333436 0.833434 Mg\n0.866655 0.333436 0.833434 Mg\n0.666564 0.533219 0.833434 Mg\n0.866655 0.533219 0.833434 Mg\n0.266273 0.332727 0.833574 Mg\n0.066455 0.332727 0.833574 Mg\n0.066455 0.733727 0.833574 Mg\n0.667273 0.733727 0.833574 Mg\n0.667273 0.933546 0.833574 Mg\n0.266273 0.933546 0.833574 Mg\n0.066397 0.132794 0.833995 Mg\n0.867206 0.933603 0.833995 Mg\n0.066397 0.933603 0.833995 Mg\n",
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"density": 1.812079337232858,
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{
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"structure_string": "Mg149 Cr1\n1.0\n13.781662 -7.956850 0.000000\n0.000000 15.913699 0.000000\n0.000000 0.000000 15.600209\nCr Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cr\n0.398870 0.000000 0.000000 Mg\n0.601166 0.000000 0.000000 Mg\n0.804565 0.000320 0.000000 Mg\n0.195756 0.000320 0.000000 Mg\n0.195756 0.195435 0.000000 Mg\n0.999680 0.195436 0.000000 Mg\n0.399204 0.199602 0.000000 Mg\n0.800398 0.199603 0.000000 Mg\n0.599850 0.199700 0.000000 Mg\n0.000000 0.398834 0.000000 Mg\n0.398870 0.398834 0.000000 Mg\n0.199581 0.399162 0.000000 Mg\n0.800300 0.400150 0.000000 Mg\n0.599850 0.400150 0.000000 Mg\n0.199876 0.599938 0.000000 Mg\n0.400062 0.599939 0.000000 Mg\n0.800398 0.600795 0.000000 Mg\n0.000000 0.601130 0.000000 Mg\n0.601166 0.601130 0.000000 Mg\n0.400062 0.800123 0.000000 Mg\n0.199581 0.800419 0.000000 Mg\n0.600838 0.800419 0.000000 Mg\n0.999680 0.804244 0.000000 Mg\n0.804565 0.804245 0.000000 Mg\n0.065163 0.130327 0.162801 Mg\n0.065163 0.934836 0.162801 Mg\n0.869673 0.934837 0.162801 Mg\n0.266001 0.332637 0.166343 Mg\n0.066636 0.332638 0.166343 Mg\n0.066636 0.733999 0.166343 Mg\n0.667363 0.733999 0.166343 Mg\n0.667363 0.933364 0.166343 Mg\n0.266001 0.933364 0.166343 Mg\n0.466674 0.533325 0.166513 Mg\n0.066651 0.533325 0.166513 Mg\n0.466674 0.933349 0.166513 Mg\n0.666666 0.333333 0.166538 Mg\n0.666687 0.133313 0.166597 Mg\n0.466626 0.133313 0.166597 Mg\n0.866687 0.333313 0.166597 Mg\n0.466626 0.333313 0.166597 Mg\n0.866687 0.533374 0.166597 Mg\n0.666687 0.533375 0.166597 Mg\n0.266614 0.533229 0.166746 Mg\n0.266614 0.733385 0.166746 Mg\n0.466771 0.733386 0.166746 Mg\n0.866421 0.133579 0.166757 Mg\n0.267158 0.133579 0.166757 Mg\n0.866421 0.732842 0.166757 Mg\n0.000239 0.199652 0.332353 Mg\n0.199413 0.199652 0.332353 Mg\n0.000239 0.800587 0.332353 Mg\n0.800348 0.800588 0.332353 Mg\n0.800348 0.999761 0.332353 Mg\n0.199413 0.999761 0.332353 Mg\n0.000000 0.000000 0.332772 Mg\n0.600199 0.000000 0.333183 Mg\n0.399849 0.000000 0.333183 Mg\n0.399849 0.399800 0.333183 Mg\n0.000000 0.399801 0.333183 Mg\n0.000000 0.600150 0.333183 Mg\n0.600199 0.600150 0.333183 Mg\n0.600007 0.200014 0.333258 Mg\n0.600007 0.399993 0.333258 Mg\n0.799986 0.399993 0.333258 Mg\n0.399952 0.199976 0.333346 Mg\n0.800024 0.199976 0.333346 Mg\n0.800024 0.600048 0.333346 Mg\n0.200063 0.400126 0.333416 Mg\n0.599874 0.799937 0.333416 Mg\n0.200063 0.799937 0.333416 Mg\n0.400011 0.599988 0.333538 Mg\n0.199977 0.599988 0.333538 Mg\n0.400011 0.800023 0.333538 Mg\n0.866758 0.133242 0.500000 Mg\n0.266483 0.133242 0.500000 Mg\n0.066624 0.133249 0.500000 Mg\n0.466830 0.133542 0.500000 Mg\n0.666711 0.133542 0.500000 Mg\n0.266628 0.333118 0.500000 Mg\n0.066490 0.333119 0.500000 Mg\n0.466830 0.333288 0.500000 Mg\n0.866458 0.333289 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.666711 0.533169 0.500000 Mg\n0.866458 0.533169 0.500000 Mg\n0.466763 0.533236 0.500000 Mg\n0.066474 0.533237 0.500000 Mg\n0.266635 0.533270 0.500000 Mg\n0.266635 0.733365 0.500000 Mg\n0.466730 0.733365 0.500000 Mg\n0.066490 0.733371 0.500000 Mg\n0.666882 0.733372 0.500000 Mg\n0.866758 0.733517 0.500000 Mg\n0.066624 0.933376 0.500000 Mg\n0.866751 0.933376 0.500000 Mg\n0.666882 0.933510 0.500000 Mg\n0.266628 0.933510 0.500000 Mg\n0.466763 0.933526 0.500000 Mg\n0.400011 0.599988 0.666462 Mg\n0.199977 0.599988 0.666462 Mg\n0.400011 0.800023 0.666462 Mg\n0.200063 0.400126 0.666584 Mg\n0.599874 0.799937 0.666584 Mg\n0.200063 0.799937 0.666584 Mg\n0.399952 0.199976 0.666654 Mg\n0.800024 0.199976 0.666654 Mg\n0.800024 0.600048 0.666654 Mg\n0.600007 0.200014 0.666742 Mg\n0.600007 0.399993 0.666742 Mg\n0.799986 0.399993 0.666742 Mg\n0.600199 0.000000 0.666817 Mg\n0.399849 0.000000 0.666817 Mg\n0.399849 0.399800 0.666817 Mg\n0.000000 0.399801 0.666817 Mg\n0.000000 0.600150 0.666817 Mg\n0.600199 0.600150 0.666817 Mg\n0.000000 0.000000 0.667228 Mg\n0.000239 0.199652 0.667647 Mg\n0.199413 0.199652 0.667647 Mg\n0.000239 0.800587 0.667647 Mg\n0.800348 0.800588 0.667647 Mg\n0.800348 0.999761 0.667647 Mg\n0.199413 0.999761 0.667647 Mg\n0.866421 0.133579 0.833243 Mg\n0.267158 0.133579 0.833243 Mg\n0.866421 0.732842 0.833243 Mg\n0.266614 0.533229 0.833254 Mg\n0.266614 0.733385 0.833254 Mg\n0.466771 0.733386 0.833254 Mg\n0.666687 0.133313 0.833403 Mg\n0.466626 0.133313 0.833403 Mg\n0.866687 0.333313 0.833403 Mg\n0.466626 0.333313 0.833403 Mg\n0.866687 0.533374 0.833403 Mg\n0.666687 0.533375 0.833403 Mg\n0.666666 0.333333 0.833463 Mg\n0.466674 0.533325 0.833487 Mg\n0.066651 0.533325 0.833487 Mg\n0.466674 0.933349 0.833487 Mg\n0.266001 0.332637 0.833656 Mg\n0.066636 0.332638 0.833656 Mg\n0.066636 0.733999 0.833656 Mg\n0.667363 0.733999 0.833656 Mg\n0.667363 0.933364 0.833656 Mg\n0.266001 0.933364 0.833656 Mg\n0.065163 0.130327 0.837199 Mg\n0.065163 0.934836 0.837199 Mg\n0.869673 0.934837 0.837199 Mg\n",
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"elements": [
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"volume": 3421.394481587857,
"volume_molar": 13.736079442406202,
"formula_full": "Mg149 Cr1",
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{
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"updated_at": "2022-09-04T14:49:02.650881Z",
"structure_string": "Mg149 Al1\n1.0\n13.767907 -7.948909 0.000000\n0.000000 15.897817 0.000000\n0.000000 0.000000 15.629088\nAl Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Al\n0.197588 0.000801 0.000000 Mg\n0.803213 0.000801 0.000000 Mg\n0.999199 0.196787 0.000000 Mg\n0.197588 0.196787 0.000000 Mg\n0.800338 0.199662 0.000000 Mg\n0.399324 0.199662 0.000000 Mg\n0.599931 0.199861 0.000000 Mg\n0.199268 0.398536 0.000000 Mg\n0.000000 0.399572 0.000000 Mg\n0.399496 0.399572 0.000000 Mg\n0.800139 0.400070 0.000000 Mg\n0.599931 0.400070 0.000000 Mg\n0.400089 0.599910 0.000000 Mg\n0.199821 0.599911 0.000000 Mg\n0.000000 0.600503 0.000000 Mg\n0.600428 0.600504 0.000000 Mg\n0.800338 0.600676 0.000000 Mg\n0.400089 0.800179 0.000000 Mg\n0.199268 0.800732 0.000000 Mg\n0.601464 0.800732 0.000000 Mg\n0.999199 0.802412 0.000000 Mg\n0.803213 0.802412 0.000000 Mg\n0.600428 0.000000 0.000000 Mg\n0.399496 0.000000 0.000000 Mg\n0.065681 0.131362 0.164447 Mg\n0.868639 0.934320 0.164447 Mg\n0.065681 0.934320 0.164447 Mg\n0.265900 0.332240 0.166241 Mg\n0.066341 0.332240 0.166241 Mg\n0.667759 0.734100 0.166241 Mg\n0.066341 0.734100 0.166241 Mg\n0.667759 0.933659 0.166241 Mg\n0.265900 0.933659 0.166241 Mg\n0.666666 0.333333 0.166490 Mg\n0.466657 0.533343 0.166525 Mg\n0.066686 0.533343 0.166525 Mg\n0.466657 0.933315 0.166525 Mg\n0.466640 0.133271 0.166527 Mg\n0.666631 0.133271 0.166527 Mg\n0.466640 0.333370 0.166527 Mg\n0.866729 0.333370 0.166527 Mg\n0.866729 0.533360 0.166527 Mg\n0.666631 0.533360 0.166527 Mg\n0.266450 0.532900 0.166540 Mg\n0.467100 0.733550 0.166540 Mg\n0.266450 0.733550 0.166540 Mg\n0.866429 0.133571 0.167138 Mg\n0.267142 0.133571 0.167138 Mg\n0.866429 0.732858 0.167138 Mg\n0.000000 0.000000 0.332669 Mg\n0.000169 0.199668 0.333000 Mg\n0.199500 0.199669 0.333000 Mg\n0.000169 0.800500 0.333000 Mg\n0.800332 0.800500 0.333000 Mg\n0.199500 0.999832 0.333000 Mg\n0.800332 0.999832 0.333000 Mg\n0.199880 0.399760 0.333098 Mg\n0.199880 0.800120 0.333098 Mg\n0.600241 0.800121 0.333098 Mg\n0.000000 0.399755 0.333137 Mg\n0.399745 0.399755 0.333137 Mg\n0.000000 0.600255 0.333137 Mg\n0.600245 0.600256 0.333137 Mg\n0.600245 0.000000 0.333137 Mg\n0.399745 0.000000 0.333137 Mg\n0.599981 0.199961 0.333181 Mg\n0.800039 0.400019 0.333181 Mg\n0.599981 0.400020 0.333181 Mg\n0.399835 0.199917 0.333318 Mg\n0.800082 0.199918 0.333318 Mg\n0.800082 0.600165 0.333318 Mg\n0.400019 0.599980 0.333321 Mg\n0.199961 0.599981 0.333321 Mg\n0.400019 0.800039 0.333321 Mg\n0.066558 0.133115 0.500000 Mg\n0.266483 0.133242 0.500000 Mg\n0.866758 0.133242 0.500000 Mg\n0.466691 0.133338 0.500000 Mg\n0.666647 0.133338 0.500000 Mg\n0.266529 0.333028 0.500000 Mg\n0.066499 0.333028 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466691 0.333353 0.500000 Mg\n0.866662 0.333353 0.500000 Mg\n0.266616 0.533233 0.500000 Mg\n0.066569 0.533284 0.500000 Mg\n0.466716 0.533285 0.500000 Mg\n0.866662 0.533309 0.500000 Mg\n0.666647 0.533309 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466767 0.733384 0.500000 Mg\n0.666972 0.733471 0.500000 Mg\n0.066499 0.733471 0.500000 Mg\n0.866758 0.733517 0.500000 Mg\n0.466716 0.933431 0.500000 Mg\n0.866885 0.933443 0.500000 Mg\n0.066558 0.933443 0.500000 Mg\n0.266529 0.933501 0.500000 Mg\n0.666972 0.933502 0.500000 Mg\n0.400019 0.599980 0.666679 Mg\n0.199961 0.599981 0.666679 Mg\n0.400019 0.800039 0.666679 Mg\n0.399835 0.199917 0.666682 Mg\n0.800082 0.199918 0.666682 Mg\n0.800082 0.600165 0.666682 Mg\n0.599981 0.199961 0.666819 Mg\n0.800039 0.400019 0.666819 Mg\n0.599981 0.400020 0.666819 Mg\n0.000000 0.399755 0.666863 Mg\n0.399745 0.399755 0.666863 Mg\n0.000000 0.600255 0.666863 Mg\n0.600245 0.600256 0.666863 Mg\n0.600245 0.000000 0.666863 Mg\n0.399745 0.000000 0.666863 Mg\n0.199880 0.399760 0.666902 Mg\n0.199880 0.800120 0.666902 Mg\n0.600241 0.800121 0.666902 Mg\n0.000169 0.199668 0.667001 Mg\n0.199500 0.199669 0.667001 Mg\n0.000169 0.800500 0.667001 Mg\n0.800332 0.800500 0.667001 Mg\n0.199500 0.999832 0.667001 Mg\n0.800332 0.999832 0.667001 Mg\n0.000000 0.000000 0.667331 Mg\n0.866429 0.133571 0.832862 Mg\n0.267142 0.133571 0.832862 Mg\n0.866429 0.732858 0.832862 Mg\n0.266450 0.532900 0.833459 Mg\n0.467100 0.733550 0.833459 Mg\n0.266450 0.733550 0.833459 Mg\n0.466640 0.133271 0.833473 Mg\n0.666631 0.133271 0.833473 Mg\n0.466640 0.333370 0.833473 Mg\n0.866729 0.333370 0.833473 Mg\n0.866729 0.533360 0.833473 Mg\n0.666631 0.533360 0.833473 Mg\n0.466657 0.533343 0.833474 Mg\n0.066686 0.533343 0.833474 Mg\n0.466657 0.933315 0.833474 Mg\n0.666666 0.333333 0.833511 Mg\n0.265900 0.332240 0.833759 Mg\n0.066341 0.332240 0.833759 Mg\n0.667759 0.734100 0.833759 Mg\n0.066341 0.734100 0.833759 Mg\n0.667759 0.933659 0.833759 Mg\n0.265900 0.933659 0.833759 Mg\n0.065681 0.131362 0.835553 Mg\n0.868639 0.934320 0.835553 Mg\n0.065681 0.934320 0.835553 Mg\n",
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"elements": [
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],
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"density": 1.77098812794002,
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"formula_full": "Mg149 Al1",
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{
"id": "oqmd-31748",
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"updated_at": "2022-09-04T14:49:01.947238Z",
"structure_string": "Li1 Mg149\n1.0\n13.775711 -7.953414 0.000000\n0.000000 15.906828 0.000000\n0.000000 0.000000 15.610177\nLi Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Li\n0.198685 0.198715 0.000000 Mg\n0.000000 0.198715 0.000000 Mg\n0.800210 0.199790 0.000000 Mg\n0.399581 0.199790 0.000000 Mg\n0.599920 0.199840 0.000000 Mg\n0.399526 0.399615 0.000000 Mg\n0.000000 0.399616 0.000000 Mg\n0.199852 0.399703 0.000000 Mg\n0.800160 0.400080 0.000000 Mg\n0.599920 0.400080 0.000000 Mg\n0.200000 0.600000 0.000000 Mg\n0.400000 0.600000 0.000000 Mg\n0.800210 0.600420 0.000000 Mg\n0.600385 0.600474 0.000000 Mg\n0.000000 0.600475 0.000000 Mg\n0.400000 0.800000 0.000000 Mg\n0.600296 0.800148 0.000000 Mg\n0.199852 0.800148 0.000000 Mg\n0.801285 0.801314 0.000000 Mg\n0.000000 0.801315 0.000000 Mg\n0.600385 0.000000 0.000000 Mg\n0.399526 0.000000 0.000000 Mg\n0.801285 0.000000 0.000000 Mg\n0.198685 0.000000 0.000000 Mg\n0.066216 0.132431 0.165386 Mg\n0.867569 0.933784 0.165386 Mg\n0.066216 0.933785 0.165386 Mg\n0.666667 0.333333 0.166558 Mg\n0.466602 0.133296 0.166574 Mg\n0.666694 0.133296 0.166574 Mg\n0.466602 0.333306 0.166574 Mg\n0.866704 0.333306 0.166574 Mg\n0.666694 0.533398 0.166574 Mg\n0.866704 0.533399 0.166574 Mg\n0.866718 0.133281 0.166586 Mg\n0.266563 0.133281 0.166586 Mg\n0.866718 0.733437 0.166586 Mg\n0.266429 0.333092 0.166587 Mg\n0.066662 0.333092 0.166587 Mg\n0.066662 0.733571 0.166587 Mg\n0.666909 0.733571 0.166587 Mg\n0.666909 0.933338 0.166587 Mg\n0.266429 0.933338 0.166587 Mg\n0.066684 0.533342 0.166634 Mg\n0.466658 0.533342 0.166634 Mg\n0.466658 0.933316 0.166634 Mg\n0.266641 0.533282 0.166761 Mg\n0.266641 0.733358 0.166761 Mg\n0.466718 0.733359 0.166761 Mg\n0.000000 0.000000 0.332693 Mg\n0.199768 0.199899 0.332917 Mg\n0.000131 0.199899 0.332917 Mg\n0.800101 0.800233 0.332917 Mg\n0.000131 0.800233 0.332917 Mg\n0.800101 0.999868 0.332917 Mg\n0.199768 0.999869 0.332917 Mg\n0.399968 0.000000 0.333273 Mg\n0.600130 0.000000 0.333273 Mg\n0.399968 0.399870 0.333273 Mg\n0.000000 0.399870 0.333273 Mg\n0.000000 0.600032 0.333273 Mg\n0.600130 0.600033 0.333273 Mg\n0.600015 0.200031 0.333283 Mg\n0.600015 0.399984 0.333283 Mg\n0.799969 0.399984 0.333283 Mg\n0.399995 0.199998 0.333309 Mg\n0.800002 0.199998 0.333309 Mg\n0.800002 0.600005 0.333309 Mg\n0.200083 0.400165 0.333441 Mg\n0.200083 0.799917 0.333441 Mg\n0.599835 0.799917 0.333441 Mg\n0.199969 0.599984 0.333570 Mg\n0.400016 0.599984 0.333570 Mg\n0.400016 0.800031 0.333570 Mg\n0.066634 0.133267 0.500000 Mg\n0.266635 0.133317 0.500000 Mg\n0.866683 0.133317 0.500000 Mg\n0.666676 0.133529 0.500000 Mg\n0.466853 0.133529 0.500000 Mg\n0.066580 0.333209 0.500000 Mg\n0.266629 0.333209 0.500000 Mg\n0.866471 0.333324 0.500000 Mg\n0.466853 0.333324 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866471 0.533147 0.500000 Mg\n0.666676 0.533147 0.500000 Mg\n0.066532 0.533266 0.500000 Mg\n0.466734 0.533266 0.500000 Mg\n0.266676 0.533352 0.500000 Mg\n0.266676 0.733324 0.500000 Mg\n0.466648 0.733324 0.500000 Mg\n0.866683 0.733365 0.500000 Mg\n0.666790 0.733371 0.500000 Mg\n0.066580 0.733371 0.500000 Mg\n0.866733 0.933366 0.500000 Mg\n0.066634 0.933366 0.500000 Mg\n0.666790 0.933420 0.500000 Mg\n0.266629 0.933420 0.500000 Mg\n0.466734 0.933468 0.500000 Mg\n0.199969 0.599984 0.666430 Mg\n0.400016 0.599984 0.666430 Mg\n0.400016 0.800031 0.666430 Mg\n0.200083 0.400165 0.666559 Mg\n0.200083 0.799917 0.666559 Mg\n0.599835 0.799917 0.666559 Mg\n0.399995 0.199998 0.666691 Mg\n0.800002 0.199998 0.666691 Mg\n0.800002 0.600005 0.666691 Mg\n0.600015 0.200031 0.666718 Mg\n0.600015 0.399984 0.666718 Mg\n0.799969 0.399984 0.666718 Mg\n0.399968 0.000000 0.666727 Mg\n0.600130 0.000000 0.666727 Mg\n0.399968 0.399870 0.666727 Mg\n0.000000 0.399870 0.666727 Mg\n0.000000 0.600032 0.666727 Mg\n0.600130 0.600033 0.666727 Mg\n0.199768 0.199899 0.667083 Mg\n0.000131 0.199899 0.667083 Mg\n0.800101 0.800233 0.667083 Mg\n0.000131 0.800233 0.667083 Mg\n0.800101 0.999868 0.667083 Mg\n0.199768 0.999869 0.667083 Mg\n0.000000 0.000000 0.667308 Mg\n0.266641 0.533282 0.833239 Mg\n0.266641 0.733358 0.833239 Mg\n0.466718 0.733359 0.833239 Mg\n0.066684 0.533342 0.833367 Mg\n0.466658 0.533342 0.833367 Mg\n0.466658 0.933316 0.833367 Mg\n0.266429 0.333092 0.833413 Mg\n0.066662 0.333092 0.833413 Mg\n0.066662 0.733571 0.833413 Mg\n0.666909 0.733571 0.833413 Mg\n0.666909 0.933338 0.833413 Mg\n0.266429 0.933338 0.833413 Mg\n0.866718 0.133281 0.833415 Mg\n0.266563 0.133281 0.833415 Mg\n0.866718 0.733437 0.833415 Mg\n0.466602 0.133296 0.833426 Mg\n0.666694 0.133296 0.833426 Mg\n0.466602 0.333306 0.833426 Mg\n0.866704 0.333306 0.833426 Mg\n0.666694 0.533398 0.833426 Mg\n0.866704 0.533399 0.833426 Mg\n0.666667 0.333333 0.833442 Mg\n0.066216 0.132431 0.834614 Mg\n0.867569 0.933784 0.834614 Mg\n0.066216 0.933785 0.834614 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
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"chemical_system": "Li-Mg",
"density": 1.761396562020992,
"density_atomic": 0.04385163830833944,
"volume": 3420.6247653801775,
"volume_molar": 13.73298921617427,
"formula_full": "Li1 Mg149",
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},
{
"id": "oqmd-31773",
"created_at": "2022-09-04T14:49:01.820302Z",
"updated_at": "2022-09-04T14:49:01.820327Z",
"structure_string": "Mg149 S1\n1.0\n13.778419 -7.954977 0.000000\n0.000000 15.909955 0.000000\n0.000000 0.000000 15.602064\nMg S\n149 1\ndirect\n0.803255 0.001631 0.000000 Mg\n0.198376 0.001631 0.000000 Mg\n0.198376 0.196745 0.000000 Mg\n0.998369 0.196746 0.000000 Mg\n0.800428 0.199572 0.000000 Mg\n0.399144 0.199572 0.000000 Mg\n0.600148 0.200296 0.000000 Mg\n0.198803 0.397606 0.000000 Mg\n0.600148 0.399852 0.000000 Mg\n0.799705 0.399852 0.000000 Mg\n0.000355 0.400437 0.000000 Mg\n0.400082 0.400437 0.000000 Mg\n0.599563 0.599918 0.000000 Mg\n0.000355 0.599918 0.000000 Mg\n0.399878 0.600123 0.000000 Mg\n0.200246 0.600123 0.000000 Mg\n0.800428 0.600856 0.000000 Mg\n0.399878 0.799754 0.000000 Mg\n0.602394 0.801197 0.000000 Mg\n0.198803 0.801197 0.000000 Mg\n0.998369 0.801624 0.000000 Mg\n0.803255 0.801624 0.000000 Mg\n0.599563 0.999645 0.000000 Mg\n0.400082 0.999645 0.000000 Mg\n0.065655 0.131309 0.164775 Mg\n0.065655 0.934345 0.164775 Mg\n0.868691 0.934346 0.164775 Mg\n0.265688 0.331660 0.165870 Mg\n0.065972 0.331660 0.165870 Mg\n0.668340 0.734312 0.165870 Mg\n0.065972 0.734312 0.165870 Mg\n0.668340 0.934028 0.165870 Mg\n0.265688 0.934028 0.165870 Mg\n0.266294 0.532587 0.165908 Mg\n0.266294 0.733706 0.165908 Mg\n0.467412 0.733706 0.165908 Mg\n0.666666 0.333333 0.166095 Mg\n0.466430 0.133200 0.166218 Mg\n0.666770 0.133201 0.166218 Mg\n0.866799 0.333229 0.166218 Mg\n0.466430 0.333230 0.166218 Mg\n0.666770 0.533569 0.166218 Mg\n0.866799 0.533569 0.166218 Mg\n0.066636 0.533318 0.166470 Mg\n0.466682 0.533319 0.166470 Mg\n0.466682 0.933364 0.166470 Mg\n0.266365 0.133183 0.167085 Mg\n0.866817 0.133183 0.167085 Mg\n0.866817 0.733634 0.167085 Mg\n0.000000 0.000000 0.330748 Mg\n0.199768 0.399537 0.332632 Mg\n0.199768 0.800232 0.332632 Mg\n0.600464 0.800232 0.332632 Mg\n0.400012 0.599988 0.332946 Mg\n0.199976 0.599988 0.332946 Mg\n0.400012 0.800023 0.332946 Mg\n0.599964 0.199928 0.332965 Mg\n0.800071 0.400036 0.332965 Mg\n0.599964 0.400036 0.332965 Mg\n0.800195 0.199805 0.332973 Mg\n0.399610 0.199805 0.332973 Mg\n0.800195 0.600390 0.332973 Mg\n0.000128 0.399952 0.333026 Mg\n0.399823 0.399952 0.333026 Mg\n0.000128 0.600177 0.333026 Mg\n0.600049 0.600177 0.333026 Mg\n0.399823 0.999871 0.333026 Mg\n0.600049 0.999872 0.333026 Mg\n0.199625 0.199820 0.333389 Mg\n0.000195 0.199820 0.333389 Mg\n0.800180 0.800375 0.333389 Mg\n0.000195 0.800375 0.333389 Mg\n0.199625 0.999805 0.333389 Mg\n0.800180 0.999805 0.333389 Mg\n0.066456 0.132912 0.500000 Mg\n0.266620 0.133310 0.500000 Mg\n0.866690 0.133310 0.500000 Mg\n0.466657 0.133356 0.500000 Mg\n0.666698 0.133356 0.500000 Mg\n0.066655 0.333111 0.500000 Mg\n0.266456 0.333111 0.500000 Mg\n0.466657 0.333301 0.500000 Mg\n0.866644 0.333301 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266626 0.533253 0.500000 Mg\n0.666698 0.533342 0.500000 Mg\n0.866644 0.533342 0.500000 Mg\n0.466578 0.533421 0.500000 Mg\n0.066843 0.533422 0.500000 Mg\n0.466747 0.733374 0.500000 Mg\n0.266626 0.733374 0.500000 Mg\n0.866690 0.733380 0.500000 Mg\n0.066655 0.733544 0.500000 Mg\n0.666889 0.733544 0.500000 Mg\n0.466578 0.933157 0.500000 Mg\n0.666889 0.933345 0.500000 Mg\n0.266456 0.933345 0.500000 Mg\n0.066456 0.933544 0.500000 Mg\n0.867088 0.933544 0.500000 Mg\n0.199625 0.199820 0.666611 Mg\n0.000195 0.199820 0.666611 Mg\n0.800180 0.800375 0.666611 Mg\n0.000195 0.800375 0.666611 Mg\n0.199625 0.999805 0.666611 Mg\n0.800180 0.999805 0.666611 Mg\n0.000128 0.399952 0.666973 Mg\n0.399823 0.399952 0.666973 Mg\n0.000128 0.600177 0.666973 Mg\n0.600049 0.600177 0.666973 Mg\n0.399823 0.999871 0.666973 Mg\n0.600049 0.999872 0.666973 Mg\n0.800195 0.199805 0.667026 Mg\n0.399610 0.199805 0.667026 Mg\n0.800195 0.600390 0.667026 Mg\n0.599964 0.199928 0.667035 Mg\n0.800071 0.400036 0.667035 Mg\n0.599964 0.400036 0.667035 Mg\n0.400012 0.599988 0.667054 Mg\n0.199976 0.599988 0.667054 Mg\n0.400012 0.800023 0.667054 Mg\n0.199768 0.399537 0.667369 Mg\n0.199768 0.800232 0.667369 Mg\n0.600464 0.800232 0.667369 Mg\n0.000000 0.000000 0.669252 Mg\n0.266365 0.133183 0.832915 Mg\n0.866817 0.133183 0.832915 Mg\n0.866817 0.733634 0.832915 Mg\n0.066636 0.533318 0.833530 Mg\n0.466682 0.533319 0.833530 Mg\n0.466682 0.933364 0.833530 Mg\n0.466430 0.133200 0.833782 Mg\n0.666770 0.133201 0.833782 Mg\n0.866799 0.333229 0.833782 Mg\n0.466430 0.333230 0.833782 Mg\n0.666770 0.533569 0.833782 Mg\n0.866799 0.533569 0.833782 Mg\n0.666666 0.333333 0.833904 Mg\n0.266294 0.532587 0.834093 Mg\n0.266294 0.733706 0.834093 Mg\n0.467412 0.733706 0.834093 Mg\n0.265688 0.331660 0.834129 Mg\n0.065972 0.331660 0.834129 Mg\n0.668340 0.734312 0.834129 Mg\n0.065972 0.734312 0.834129 Mg\n0.668340 0.934028 0.834129 Mg\n0.265688 0.934028 0.834129 Mg\n0.065655 0.131309 0.835225 Mg\n0.065655 0.934345 0.835225 Mg\n0.868691 0.934346 0.835225 Mg\n0.000000 0.000000 0.000000 S\n",
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"nelements": 2,
"elements": [
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{
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"nelements": 2,
"elements": [
"Mg",
"Ta"
],
"chemical_system": "Mg-Ta",
"density": 1.8473078677441448,
"density_atomic": 0.04388584384179356,
"volume": 3417.9586597615184,
"volume_molar": 13.722285440629873,
"formula_full": "Mg149 Ta1",
"formula_reduced": "Mg149Ta",
"formula_anonymous": "AB149",
"formation_energy": 0.0099619425611077,
"spacegroup": 187
}
]
}