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{
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{
"id": "oqmd-15013",
"created_at": "2022-09-04T15:36:02.788181Z",
"updated_at": "2022-09-04T15:36:02.788198Z",
"structure_string": "Li12 Ca24 W8 N32 O6\n1.0\n-6.507579 -6.507579 -6.507579\n-6.507579 6.507579 6.507579\n6.507579 6.507579 -6.507579\nCa Li N O W\n24 12 32 6 8\ndirect\n0.595505 0.208916 0.038281 Ca\n0.961719 0.670636 0.057224 Ca\n0.208916 0.538281 0.095505 Ca\n0.442776 0.404495 0.113412 Ca\n0.557224 0.961719 0.170636 Ca\n0.095505 0.038281 0.208916 Ca\n0.329364 0.886589 0.291084 Ca\n0.291084 0.386588 0.329364 Ca\n0.791084 0.329364 0.386588 Ca\n0.942776 0.113412 0.404495 Ca\n0.113412 0.904495 0.442776 Ca\n0.670636 0.557224 0.461719 Ca\n0.708916 0.095505 0.538281 Ca\n0.170636 0.461719 0.557224 Ca\n0.038281 0.708916 0.595505 Ca\n0.904495 0.942776 0.613412 Ca\n0.461719 0.057224 0.670636 Ca\n0.538281 0.595505 0.708916 Ca\n0.386588 0.829365 0.791084 Ca\n0.886589 0.791084 0.829365 Ca\n0.829365 0.291084 0.886589 Ca\n0.613412 0.442776 0.904495 Ca\n0.404495 0.613412 0.942776 Ca\n0.057224 0.170636 0.961719 Ca\n0.750000 0.774036 0.024036 Li\n0.975964 0.250000 0.225964 Li\n0.475964 0.225964 0.250000 Li\n0.774035 0.524035 0.250000 Li\n0.524036 0.750000 0.274036 Li\n0.250000 0.725964 0.475964 Li\n0.274036 0.250000 0.524036 Li\n0.750000 0.475964 0.725964 Li\n0.024036 0.274036 0.750000 Li\n0.725964 0.975964 0.750000 Li\n0.250000 0.024036 0.774036 Li\n0.225964 0.750000 0.975964 Li\n0.391714 0.000000 0.000000 N\n0.891714 0.000000 0.000000 N\n0.134158 0.867153 0.052141 N\n0.815012 0.447859 0.082017 N\n0.608286 0.608286 0.108286 N\n0.267006 0.184988 0.132847 N\n0.052141 0.367153 0.134158 N\n0.767006 0.132847 0.184988 N\n0.917983 0.865842 0.232994 N\n0.132847 0.684988 0.267006 N\n0.447859 0.582018 0.315012 N\n0.732994 0.917982 0.365842 N\n0.552141 0.134158 0.367153 N\n0.000000 0.500000 0.391714 N\n0.865842 0.732995 0.417983 N\n0.315012 0.082017 0.447859 N\n0.500000 0.391714 0.500000 N\n0.500000 0.891714 0.500000 N\n0.367153 0.634158 0.552141 N\n0.947859 0.315012 0.582018 N\n0.108286 0.108286 0.608286 N\n0.684988 0.767006 0.632848 N\n0.867153 0.552141 0.634158 N\n0.632848 0.267006 0.684988 N\n0.365842 0.417983 0.732995 N\n0.184988 0.632848 0.767006 N\n0.082017 0.947859 0.815011 N\n0.417983 0.232994 0.865842 N\n0.634158 0.052141 0.867153 N\n0.000000 0.500000 0.891714 N\n0.232994 0.365842 0.917983 N\n0.582018 0.815012 0.947859 N\n0.375000 0.750000 0.125000 O\n0.625000 0.375000 0.250000 O\n0.125000 0.250000 0.375000 O\n0.250000 0.875000 0.625000 O\n0.875000 0.125000 0.750000 O\n0.750000 0.625000 0.875000 O\n0.225200 0.000000 0.000000 W\n0.725201 0.000000 0.000000 W\n0.000000 0.500000 0.225200 W\n0.774800 0.774800 0.274800 W\n0.500000 0.225200 0.500000 W\n0.500000 0.725201 0.500000 W\n0.000000 0.500000 0.725201 W\n0.274800 0.274800 0.774800 W\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ca",
"Li",
"N",
"O",
"W"
],
"chemical_system": "Ca-Li-N-O-W",
"density": 4.609625463518694,
"density_atomic": 0.07438673791891047,
"volume": 1102.3470351581864,
"volume_molar": 8.095718307428374,
"formula_full": "Li12 Ca24 W8 N32 O6",
"formula_reduced": "Li6Ca12W4N16O3",
"formula_anonymous": "A3B4C6D12E16",
"formation_energy": -1.4255444898325,
"spacegroup": 220
},
{
"id": "oqmd-676601",
"created_at": "2022-09-04T15:52:17.846379Z",
"updated_at": "2022-09-04T15:52:17.846403Z",
"structure_string": "Mg32 Al36 Ag13\n1.0\n-7.244802 7.244802 7.244802\n7.244802 -7.244802 7.244802\n7.244802 7.244802 -7.244802\nAg Al Mg\n13 36 32\ndirect\n0.000000 0.000000 0.000000 Ag\n0.824493 0.315733 0.140226 Ag\n0.315733 0.491239 0.175507 Ag\n0.684267 0.859774 0.175507 Ag\n0.491239 0.175507 0.315733 Ag\n0.140226 0.824493 0.315733 Ag\n0.175507 0.315733 0.491239 Ag\n0.824493 0.684267 0.508761 Ag\n0.859774 0.175507 0.684267 Ag\n0.508761 0.824493 0.684267 Ag\n0.315733 0.140226 0.824493 Ag\n0.684267 0.508761 0.824493 Ag\n0.175507 0.684267 0.859774 Ag\n0.243276 0.594142 0.029093 Al\n0.434951 0.785816 0.029093 Al\n0.900988 0.157917 0.058905 Al\n0.157917 0.256929 0.099012 Al\n0.842083 0.941095 0.099012 Al\n0.256929 0.099012 0.157917 Al\n0.058905 0.900988 0.157917 Al\n0.649135 0.243276 0.214184 Al\n0.970907 0.565049 0.214184 Al\n0.214184 0.649135 0.243276 Al\n0.594142 0.029093 0.243276 Al\n0.099012 0.157917 0.256929 Al\n0.565049 0.594142 0.350865 Al\n0.756724 0.785816 0.350865 Al\n0.649135 0.434951 0.405858 Al\n0.970907 0.756724 0.405858 Al\n0.405858 0.649135 0.434951 Al\n0.785816 0.029093 0.434951 Al\n0.214184 0.970907 0.565049 Al\n0.594142 0.350865 0.565049 Al\n0.029093 0.243276 0.594142 Al\n0.350865 0.565049 0.594142 Al\n0.243276 0.214184 0.649135 Al\n0.434951 0.405858 0.649135 Al\n0.900988 0.842083 0.743071 Al\n0.405858 0.970907 0.756724 Al\n0.785816 0.350865 0.756724 Al\n0.029093 0.434951 0.785816 Al\n0.350865 0.756724 0.785816 Al\n0.941095 0.099012 0.842083 Al\n0.743071 0.900988 0.842083 Al\n0.157917 0.058905 0.900988 Al\n0.842083 0.743071 0.900988 Al\n0.099012 0.842083 0.941095 Al\n0.565049 0.214184 0.970907 Al\n0.756724 0.405858 0.970907 Al\n0.375519 0.000000 0.000000 Mg\n0.624481 0.000000 0.000000 Mg\n0.000000 0.375519 0.000000 Mg\n0.000000 0.624481 0.000000 Mg\n0.500000 0.596920 0.096920 Mg\n0.421452 0.305399 0.116053 Mg\n0.810654 0.694601 0.116053 Mg\n0.305399 0.883947 0.189346 Mg\n0.697778 0.500000 0.197778 Mg\n0.500000 0.802222 0.302222 Mg\n0.883947 0.189346 0.305399 Mg\n0.116053 0.421452 0.305399 Mg\n0.000000 0.000000 0.375519 Mg\n0.375519 0.375519 0.375519 Mg\n0.903080 0.500000 0.403080 Mg\n0.305399 0.116053 0.421452 Mg\n0.596920 0.096920 0.500000 Mg\n0.802222 0.302222 0.500000 Mg\n0.197778 0.697778 0.500000 Mg\n0.403080 0.903080 0.500000 Mg\n0.694601 0.883947 0.578548 Mg\n0.096920 0.500000 0.596920 Mg\n0.000000 0.000000 0.624481 Mg\n0.624481 0.624481 0.624481 Mg\n0.883947 0.578548 0.694601 Mg\n0.116053 0.810654 0.694601 Mg\n0.500000 0.197778 0.697778 Mg\n0.302222 0.500000 0.802222 Mg\n0.694601 0.116053 0.810654 Mg\n0.189346 0.305399 0.883947 Mg\n0.578548 0.694601 0.883947 Mg\n0.500000 0.403080 0.903080 Mg\n",
"nsites": 81,
"nelements": 3,
"elements": [
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"Al",
"Mg"
],
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"density": 3.4404130996821762,
"density_atomic": 0.053253170030920914,
"volume": 1521.0362116089648,
"volume_molar": 11.308511317736214,
"formula_full": "Mg32 Al36 Ag13",
"formula_reduced": "Mg32Al36Ag13",
"formula_anonymous": "A13B32C36",
"formation_energy": -0.079021612479425,
"spacegroup": 204
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{
"id": "oqmd-30638",
"created_at": "2022-09-04T15:15:47.217841Z",
"updated_at": "2022-09-04T15:15:47.217871Z",
"structure_string": "K81\n1.0\n11.429705 11.429705 -11.429705\n11.429705 -11.429705 11.429705\n-11.429705 -11.429705 -11.429705\nK\n81\ndirect\n0.000000 0.000000 0.000000 K\n0.376864 0.000000 0.000000 K\n0.623135 0.000000 0.000000 K\n0.000000 0.376864 0.000000 K\n0.000000 0.623135 0.000000 K\n0.592438 0.241872 0.023075 K\n0.781203 0.430637 0.023075 K\n0.160147 0.898708 0.058854 K\n0.591678 0.500000 0.091678 K\n0.261440 0.160147 0.101293 K\n0.941146 0.839853 0.101293 K\n0.307491 0.427899 0.120408 K\n0.692509 0.812916 0.120408 K\n0.321048 0.831745 0.152792 K\n0.898708 0.058854 0.160147 K\n0.101293 0.261440 0.160147 K\n0.489302 0.321046 0.168255 K\n0.847208 0.678953 0.168255 K\n0.879593 0.307492 0.187084 K\n0.500000 0.702288 0.202288 K\n0.241872 0.649434 0.218797 K\n0.569362 0.976924 0.218797 K\n0.649434 0.218797 0.241872 K\n0.023075 0.592438 0.241872 K\n0.160147 0.101293 0.261440 K\n0.797712 0.500000 0.297712 K\n0.427899 0.120408 0.307491 K\n0.187084 0.879593 0.307492 K\n0.168255 0.489302 0.321046 K\n0.831745 0.152792 0.321048 K\n0.592438 0.569363 0.350566 K\n0.781203 0.758128 0.350566 K\n0.000000 0.000000 0.376864 K\n0.376864 0.376864 0.376864 K\n0.430638 0.649434 0.407562 K\n0.758127 0.976924 0.407562 K\n0.500000 0.908323 0.408322 K\n0.120408 0.307491 0.427899 K\n0.023075 0.781203 0.430637 K\n0.649434 0.407562 0.430638 K\n0.321046 0.168255 0.489302 K\n0.702288 0.202288 0.500000 K\n0.908323 0.408322 0.500000 K\n0.091678 0.591678 0.500000 K\n0.297712 0.797712 0.500000 K\n0.678953 0.831745 0.510697 K\n0.976924 0.218797 0.569362 K\n0.350566 0.592438 0.569363 K\n0.879593 0.692509 0.572101 K\n0.500000 0.091678 0.591678 K\n0.241872 0.023075 0.592438 K\n0.569363 0.350566 0.592438 K\n0.000000 0.000000 0.623135 K\n0.623135 0.623135 0.623135 K\n0.218797 0.241872 0.649434 K\n0.407562 0.430638 0.649434 K\n0.831745 0.510697 0.678953 K\n0.168255 0.847208 0.678953 K\n0.812916 0.120408 0.692509 K\n0.572101 0.879593 0.692509 K\n0.202288 0.500000 0.702288 K\n0.839854 0.898708 0.738561 K\n0.976924 0.407562 0.758127 K\n0.350566 0.781203 0.758128 K\n0.430637 0.023075 0.781203 K\n0.758128 0.350566 0.781203 K\n0.500000 0.297712 0.797712 K\n0.120408 0.692509 0.812916 K\n0.152792 0.321048 0.831745 K\n0.510697 0.678953 0.831745 K\n0.101293 0.941146 0.839853 K\n0.898708 0.738561 0.839854 K\n0.678953 0.168255 0.847208 K\n0.307492 0.187084 0.879593 K\n0.692509 0.572101 0.879593 K\n0.058854 0.160147 0.898708 K\n0.738561 0.839854 0.898708 K\n0.408322 0.500000 0.908323 K\n0.839853 0.101293 0.941146 K\n0.218797 0.569362 0.976924 K\n0.407562 0.758127 0.976924 K\n",
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{
"id": "oqmd-15643",
"created_at": "2022-09-04T14:53:10.505234Z",
"updated_at": "2022-09-04T14:53:10.505258Z",
"structure_string": "Ca19 Mg8 H54\n1.0\n-5.994754 5.994754 5.994754\n-5.994754 -5.994754 -5.994754\n5.994754 -5.994754 5.994754\nCa H Mg\n19 54 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.331380 0.331380 0.000000 Ca\n0.668620 0.668620 0.000000 Ca\n0.345644 0.687547 0.033192 Ca\n0.658096 0.345644 0.312452 Ca\n0.966808 0.654355 0.312452 Ca\n0.331380 0.000000 0.331380 Ca\n0.000000 0.331380 0.331380 Ca\n0.654355 0.687547 0.341903 Ca\n0.687547 0.033192 0.345644 Ca\n0.312452 0.658096 0.345644 Ca\n0.687547 0.341903 0.654355 Ca\n0.312452 0.966808 0.654355 Ca\n0.345644 0.312452 0.658096 Ca\n0.668620 0.000000 0.668620 Ca\n0.000000 0.668620 0.668620 Ca\n0.033192 0.345644 0.687547 Ca\n0.341903 0.654355 0.687547 Ca\n0.654355 0.312452 0.966808 Ca\n0.480661 0.199239 0.055122 H\n0.855882 0.574461 0.055122 H\n0.889313 0.171597 0.060911 H\n0.171598 0.282283 0.110686 H\n0.828403 0.939089 0.110686 H\n0.615060 0.500000 0.115061 H\n0.199239 0.718578 0.144118 H\n0.425539 0.944878 0.144118 H\n0.060911 0.889313 0.171597 H\n0.282283 0.110686 0.171598 H\n0.397102 0.577747 0.180645 H\n0.602898 0.783543 0.180645 H\n0.718578 0.144118 0.199239 H\n0.055122 0.480661 0.199239 H\n0.819355 0.397102 0.216458 H\n0.480661 0.425539 0.281422 H\n0.855882 0.800760 0.281422 H\n0.110686 0.171598 0.282283 H\n0.500000 0.884939 0.384939 H\n0.577747 0.180645 0.397102 H\n0.216458 0.819355 0.397102 H\n0.819355 0.602897 0.422253 H\n0.944878 0.144118 0.425539 H\n0.281422 0.480661 0.425539 H\n0.199239 0.055122 0.480661 H\n0.425539 0.281422 0.480661 H\n0.884939 0.384939 0.500000 H\n0.115061 0.615060 0.500000 H\n0.574461 0.718578 0.519339 H\n0.800760 0.944878 0.519339 H\n0.718578 0.519339 0.574461 H\n0.055122 0.855882 0.574461 H\n0.180645 0.397102 0.577747 H\n0.422253 0.819355 0.602897 H\n0.783543 0.180645 0.602898 H\n0.500000 0.115061 0.615060 H\n0.889313 0.828403 0.717717 H\n0.144118 0.199239 0.718578 H\n0.519339 0.574461 0.718578 H\n0.180645 0.602898 0.783543 H\n0.944878 0.519339 0.800760 H\n0.281422 0.855882 0.800760 H\n0.397102 0.216458 0.819355 H\n0.602897 0.422253 0.819355 H\n0.939089 0.110686 0.828403 H\n0.717717 0.889313 0.828403 H\n0.574461 0.055122 0.855882 H\n0.800760 0.281422 0.855882 H\n0.384939 0.500000 0.884939 H\n0.171597 0.060911 0.889313 H\n0.828403 0.717717 0.889313 H\n0.110686 0.828403 0.939089 H\n0.144118 0.425539 0.944878 H\n0.519339 0.800760 0.944878 H\n0.316790 0.000000 0.000000 Mg\n0.683209 0.000000 0.000000 Mg\n0.000000 0.316790 0.000000 Mg\n0.000000 0.683209 0.000000 Mg\n0.000000 0.000000 0.316790 Mg\n0.316790 0.316790 0.316790 Mg\n0.000000 0.000000 0.683209 Mg\n0.683209 0.683209 0.683209 Mg\n",
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"elements": [
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"H",
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],
"chemical_system": "Ca-H-Mg",
"density": 1.9469158474252701,
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"volume": 861.7357088996616,
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"formula_full": "Ca19 Mg8 H54",
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"spacegroup": 204
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{
"id": "oqmd-1350688",
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