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{
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{
"id": "oqmd-1621713",
"created_at": "2022-09-04T15:58:43.565183Z",
"updated_at": "2022-09-04T15:58:43.565219Z",
"structure_string": "Ca1 Pr1 Mg4 Au2\n1.0\n4.053710 0.000000 0.000000\n0.000000 2.271818 5.248409\n0.000000 -2.271818 5.248409\nAu Ca Mg Pr\n2 1 4 1\ndirect\n0.000000 0.238825 0.238825 Au\n0.000000 0.601277 0.601277 Au\n0.000000 0.786871 0.786871 Ca\n0.341648 0.372291 0.372291 Mg\n0.658352 0.372291 0.372291 Mg\n0.337735 0.625277 0.625277 Mg\n0.662265 0.625277 0.625277 Mg\n0.000000 0.377892 0.377892 Pr\n",
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{
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"updated_at": "2022-09-04T15:58:43.566630Z",
"structure_string": "Yb1 Mg4 Ga1 Rh2\n1.0\n4.240551 0.000000 0.000000\n0.000000 2.069623 5.244634\n0.000000 -2.069623 5.244634\nGa Mg Rh Yb\n1 4 2 1\ndirect\n0.500000 0.362187 0.362187 Ga\n0.163968 0.354845 0.354845 Mg\n0.836032 0.354845 0.354845 Mg\n0.164178 0.642869 0.642869 Mg\n0.835822 0.642869 0.642869 Mg\n0.500000 0.255483 0.255483 Rh\n0.500000 0.753683 0.753683 Rh\n0.500000 0.633221 0.633221 Yb\n",
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"spacegroup": 38
},
{
"id": "oqmd-1532114",
"created_at": "2022-09-04T15:54:53.364153Z",
"updated_at": "2022-09-04T15:54:53.364174Z",
"structure_string": "Ac4 Th1 Sb3\n1.0\n6.436338 -2.266125 0.000000\n6.436338 2.266125 0.000000\n-0.865947 0.000000 3.225540\nAc Sb Th\n4 3 1\ndirect\n0.841100 0.452911 0.146772 Ac\n0.452911 0.841100 0.146772 Ac\n0.547089 0.158900 0.853228 Ac\n0.158900 0.547089 0.853228 Ac\n0.822357 0.822357 0.323070 Sb\n0.500000 0.500000 0.500000 Sb\n0.177643 0.177643 0.676930 Sb\n0.000000 0.000000 0.000000 Th\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ac-Sb-Th",
"density": 26.565759536254255,
"density_atomic": 0.08502269261496646,
"volume": 94.09252699427878,
"volume_molar": 7.082980525295582,
"formula_full": "Ac4 Th1 Sb3",
"formula_reduced": "Ac4ThSb3",
"formula_anonymous": "AB3C4",
"formation_energy": 23.347242064375,
"spacegroup": 71
},
{
"id": "oqmd-1532136",
"created_at": "2022-09-04T15:54:53.096121Z",
"updated_at": "2022-09-04T15:54:53.096149Z",
"structure_string": "Na3 Gd1 Al4\n1.0\n6.419477 -2.245671 0.000000\n6.419477 2.245671 0.000000\n-0.864999 0.000000 3.219346\nAl Gd Na\n4 1 3\ndirect\n0.229568 0.057721 0.143172 Al\n0.057721 0.229568 0.143172 Al\n0.942279 0.770432 0.856828 Al\n0.770432 0.942279 0.856828 Al\n0.000000 0.000000 0.000000 Gd\n0.812979 0.812979 0.313427 Na\n0.500000 0.500000 0.500000 Na\n0.187021 0.187021 0.686573 Na\n",
"nsites": 8,
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"elements": [
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"Gd",
"Na"
],
"chemical_system": "Al-Gd-Na",
"density": 5.977798015787309,
"density_atomic": 0.08618795145571428,
"volume": 92.82039849979051,
"volume_molar": 6.987218814562892,
"formula_full": "Na3 Gd1 Al4",
"formula_reduced": "Na3GdAl4",
"formula_anonymous": "AB3C4",
"formation_energy": 23.08533479749313,
"spacegroup": 71
},
{
"id": "oqmd-441774",
"created_at": "2022-09-04T15:00:11.134493Z",
"updated_at": "2022-09-04T15:00:11.134519Z",
"structure_string": "U2 Cu1 Si1\n1.0\n0.000000 3.435457 3.435457\n3.435457 0.000000 3.435457\n3.435457 3.435457 0.000000\nCu Si U\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Cu\n0.750001 0.750001 0.750001 Si\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n",
"nsites": 4,
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"elements": [
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"U"
],
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"density": 11.624553337352289,
"density_atomic": 0.049326062004376184,
"volume": 81.09303352951878,
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"formula_full": "U2 Cu1 Si1",
"formula_reduced": "U2CuSi",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "oqmd-298518",
"created_at": "2022-09-04T14:49:51.724442Z",
"updated_at": "2022-09-04T14:49:51.724477Z",
"structure_string": "U3 Mn1\n1.0\n-2.031642 2.031642 4.541743\n2.031642 -2.031642 4.541743\n2.031642 2.031642 -4.541743\nMn U\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 U\n0.749999 0.250000 0.499999 U\n0.250000 0.749999 0.499999 U\n",
"nsites": 4,
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"density": 17.0299164452597,
"density_atomic": 0.05334369312085381,
"volume": 74.98543437811335,
"volume_molar": 11.289321019368542,
"formula_full": "U3 Mn1",
"formula_reduced": "U3Mn",
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"spacegroup": 139
},
{
"id": "oqmd-680503",
"created_at": "2022-09-04T15:16:48.706923Z",
"updated_at": "2022-09-04T15:16:48.706943Z",
"structure_string": "Ti1 Tl1 O3\n1.0\n3.398062 0.000000 0.000000\n0.000000 3.398062 0.000000\n0.000000 0.000000 3.638849\nO Ti Tl\n3 1 1\ndirect\n0.500000 0.500000 0.362049 O\n0.500000 0.000000 0.724265 O\n0.000000 0.500000 0.724265 O\n0.000000 0.000000 0.981747 Ti\n0.500000 0.500000 0.107677 Tl\n",
"nsites": 5,
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"elements": [
"O",
"Ti",
"Tl"
],
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"density": 11.865971815537547,
"density_atomic": 0.11899901673456223,
"volume": 42.017153899287585,
"volume_molar": 5.060664302321855,
"formula_full": "Ti1 Tl1 O3",
"formula_reduced": "TiTlO3",
"formula_anonymous": "ABC3",
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"spacegroup": 99
},
{
"id": "oqmd-1276825",
"created_at": "2022-09-04T15:42:01.506319Z",
"updated_at": "2022-09-04T15:42:01.506349Z",
"structure_string": "Sc2 Hg2 O6\n1.0\n4.522974 -2.611340 0.000000\n4.522974 2.611340 0.000000\n-3.015316 0.000000 4.359112\nHg O Sc\n2 6 2\ndirect\n0.250000 0.750001 0.250001 Hg\n0.750001 0.250000 0.750001 Hg\n0.853001 0.146999 0.250001 O\n0.250000 0.353001 0.250001 O\n0.647000 0.750001 0.250001 O\n0.353001 0.250000 0.750001 O\n0.750001 0.647000 0.750001 O\n0.146999 0.853001 0.750001 O\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n",
"nsites": 10,
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"elements": [
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"O",
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],
"chemical_system": "Hg-O-Sc",
"density": 9.467535253722287,
"density_atomic": 0.09711458625319154,
"volume": 102.97114353068011,
"volume_molar": 6.20106720559919,
"formula_full": "Sc2 Hg2 O6",
"formula_reduced": "ScHgO3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "oqmd-399670",
"created_at": "2022-09-04T14:56:25.363762Z",
"updated_at": "2022-09-04T14:56:25.363791Z",
"structure_string": "Ce1 Pm2 Co1\n1.0\n0.000000 3.724289 3.724289\n3.724289 0.000000 3.724289\n3.724289 3.724289 0.000000\nCe Co Pm\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ce\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pm\n",
"nsites": 4,
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"elements": [
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"Pm"
],
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"density": 7.860343535598076,
"density_atomic": 0.03871683723735485,
"volume": 103.3142241314255,
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"formula_full": "Ce1 Pm2 Co1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "oqmd-348941",
"created_at": "2022-09-04T14:51:13.936957Z",
"updated_at": "2022-09-04T14:51:13.936976Z",
"structure_string": "Pa3 Mn1\n1.0\n4.413410 0.000000 0.000000\n0.000000 4.413410 0.000000\n0.000000 0.000000 4.413410\nMn Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.499999 0.499999 Pa\n0.499999 0.000000 0.499999 Pa\n0.499999 0.499999 0.000000 Pa\n",
"nsites": 4,
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"density": 14.449552439116257,
"density_atomic": 0.046530440844628755,
"volume": 85.96522894241481,
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"formula_full": "Pa3 Mn1",
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},
{
"id": "oqmd-517730",
"created_at": "2022-09-04T15:09:49.776523Z",
"updated_at": "2022-09-04T15:09:49.776531Z",
"structure_string": "Np2 Al1 Fe1\n1.0\n0.000000 3.273741 3.273741\n3.273741 0.000000 3.273741\n3.273741 3.273741 0.000000\nAl Fe Np\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Fe\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Np\n",
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"volume": 70.17185352160041,
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"formula_full": "Np2 Al1 Fe1",
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},
{
"id": "oqmd-680333",
"created_at": "2022-09-04T15:16:49.032460Z",
"updated_at": "2022-09-04T15:16:49.032486Z",
"structure_string": "Gd1 Ga1 O3\n1.0\n3.473814 0.000000 0.000000\n0.000000 3.473814 0.000000\n0.000000 0.000000 3.719968\nGa Gd O\n1 1 3\ndirect\n0.000000 0.000000 0.007446 Ga\n0.500001 0.500001 0.870418 Gd\n0.500001 0.500001 0.624871 O\n0.500001 0.000000 0.698632 O\n0.000000 0.500001 0.698632 O\n",
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"volume": 44.89028123225851,
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}
]
}