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{
"id": "mp-1095766",
"created_at": "2022-09-04T14:46:16.814372Z",
"structure_string": "Sr1 Mg1 Cd2\n1.0\n-6.776225 6.940191 9.586307\n6.776225 -6.940191 9.586307\n6.776225 6.940191 -9.586307\nSr Mg Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.765423 0.000000 0.765423 Cd\n0.234577 0.000000 0.234577 Cd\n",
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{
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"spacegroup": 71
},
{
"id": "mp-1096722",
"created_at": "2022-09-04T14:40:29.342140Z",
"structure_string": "Li2 Zn1 Cu1\n1.0\n-5.099185 5.217510 7.203798\n5.099185 -5.217510 7.203798\n5.099185 5.217510 -7.203798\nLi Zn Cu\n2 1 1\ndirect\n0.235271 0.000000 0.235271 Li\n0.764729 0.000000 0.764729 Li\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"formula_full": "Li2 Zn1 Cu1",
"formula_reduced": "Li2ZnCu",
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"energy_uncorrected": -5.01780661,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.328000Z",
"spacegroup": 71
},
{
"id": "mp-1207323",
"created_at": "2022-09-04T14:43:54.983030Z",
"structure_string": "Nd3 Tl1 Te6\n1.0\n-6.431739 -11.140099 0.000000\n-6.197275 11.004732 0.000000\n0.000000 0.000000 -53.979220\nNd Tl Te\n3 1 6\ndirect\n-0.000000 -0.000000 0.500000 Nd\n0.500000 0.500000 -0.000000 Nd\n-0.000000 0.500000 -0.000000 Nd\n-0.000000 -0.000000 -0.000000 Tl\n-0.000000 -0.000000 0.768952 Te\n-0.000000 -0.000000 0.231048 Te\n0.733237 0.721704 -0.000000 Te\n0.266763 0.278296 -0.000000 Te\n0.011533 0.278296 -0.000000 Te\n0.988467 0.721704 -0.000000 Te\n",
"nsites": 10,
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"density": 0.3086225387849402,
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"volume": 7547.256920714563,
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"formula_full": "Nd3 Tl1 Te6",
"formula_reduced": "Nd3TlTe6",
"formula_anonymous": "AB3C6",
"energy": -27.14482294,
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"updated_at": "2021-11-28T01:36:22.977000Z",
"spacegroup": 65
},
{
"id": "mp-1206336",
"created_at": "2022-09-04T14:44:52.417412Z",
"structure_string": "La2 Ag1 Bi3\n1.0\n11.145852 0.000000 0.000000\n0.000000 11.145852 0.000000\n0.000000 0.000000 43.861241\nLa Ag Bi\n2 1 3\ndirect\n0.500000 0.500000 0.243696 La\n0.500000 0.500000 0.756304 La\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.692350 Bi\n0.500000 0.500000 0.307650 Bi\n0.500000 0.500000 0.000000 Bi\n",
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"volume": 5448.882706557805,
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"formula_full": "La2 Ag1 Bi3",
"formula_reduced": "La2AgBi3",
"formula_anonymous": "AB2C3",
"energy": -11.60138885,
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"spacegroup": 123
},
{
"id": "mp-1247827",
"created_at": "2022-09-04T14:45:02.908513Z",
"structure_string": "Al2 H2 O4\n1.0\n9.669502 0.000000 0.390521\n0.000000 7.931312 0.000000\n-1.326655 0.000000 8.379294\nAl H O\n2 2 4\ndirect\n0.794982 0.297621 0.814137 Al\n0.205018 0.797621 0.185863 Al\n0.195496 0.743063 0.364176 H\n0.804504 0.243063 0.635824 H\n0.211940 0.854547 0.002786 O\n0.471076 0.746768 0.618116 O\n0.528924 0.246768 0.381884 O\n0.788060 0.354547 0.997214 O\n",
"nsites": 8,
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 0.3080496840663329,
"density_atomic": 0.012369873598353762,
"volume": 646.7325584527133,
"volume_molar": 48.6839312634646,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
"energy": -31.01241314,
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"updated_at": "2021-11-28T01:36:53.019000Z",
"spacegroup": 4
},
{
"id": "mp-1097453",
"created_at": "2022-09-04T14:41:54.930994Z",
"structure_string": "Ba2 Na1 Cd1\n1.0\n-7.264480 7.392651 10.307039\n7.264480 -7.392651 10.307039\n7.264480 7.392651 -10.307039\nBa Na Cd\n2 1 1\ndirect\n0.735877 0.000000 0.735877 Ba\n0.264123 0.000000 0.264123 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Na",
"Cd"
],
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"density": 0.3075334198802796,
"density_atomic": 0.0018065972473044181,
"volume": 2214.10721507979,
"volume_molar": 333.3416326735523,
"formula_full": "Ba2 Na1 Cd1",
"formula_reduced": "Ba2NaCd",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:38.740000Z",
"spacegroup": 71
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{
"id": "mp-1093564",
"created_at": "2022-09-04T14:48:19.937106Z",
"structure_string": "Li1 Mg1 Ga2\n1.0\n-5.440809 5.469153 7.751958\n5.440809 -5.469153 7.751958\n5.440809 5.469153 -7.751958\nLi Mg Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n0.245791 0.000000 0.245791 Ga\n0.754209 0.000000 0.754209 Ga\n",
"nsites": 4,
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"Mg",
"Ga"
],
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"density": 0.307190166228093,
"density_atomic": 0.004335159050811227,
"volume": 922.688176631372,
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"formula_full": "Li1 Mg1 Ga2",
"formula_reduced": "LiMgGa2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:03.437000Z",
"spacegroup": 71
},
{
"id": "mp-1096168",
"created_at": "2022-09-04T14:41:12.378227Z",
"structure_string": "Ca2 Zn1 Ag1\n1.0\n-6.215381 6.282232 8.781065\n6.215381 -6.282232 8.781065\n6.215381 6.282232 -8.781065\nCa Zn Ag\n2 1 1\ndirect\n0.739756 0.000000 0.739756 Ca\n0.260244 0.000000 0.260244 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ag\n",
"nsites": 4,
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"density": 0.3068482812232494,
"density_atomic": 0.002916561116900331,
"volume": 1371.4782031556153,
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"formula_full": "Ca2 Zn1 Ag1",
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"updated_at": "2021-11-28T01:35:13.346000Z",
"spacegroup": 71
},
{
"id": "mp-1207339",
"created_at": "2022-09-04T14:43:57.577920Z",
"structure_string": "Lu2 Cu1 Sb3\n1.0\n10.221528 0.000000 0.000000\n0.000000 10.221528 0.000000\n0.000000 0.000000 40.407838\nLu Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243891 Lu\n0.500000 0.500000 0.756109 Lu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.691925 Sb\n0.500000 0.500000 0.308075 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
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"volume": 4221.796151429697,
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"formula_full": "Lu2 Cu1 Sb3",
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{
"id": "mp-1206980",
"created_at": "2022-09-04T14:48:18.515724Z",
"structure_string": "La2 Sb3 Au1\n1.0\n10.439884 0.000000 0.000000\n0.000000 10.439884 0.000000\n0.000000 0.000000 41.974057\nLa Sb Au\n2 3 1\ndirect\n0.500000 0.500000 0.243698 La\n0.500000 0.500000 0.756302 La\n0.500000 0.500000 0.691625 Sb\n0.500000 0.500000 0.308375 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n",
"nsites": 6,
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"volume": 4574.801915076024,
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"formula_full": "La2 Sb3 Au1",
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},
{
"id": "mp-1096262",
"created_at": "2022-09-04T14:40:15.463965Z",
"structure_string": "Mg1 Zr2 Tc1\n1.0\n-5.443746 7.377072 10.374499\n5.443746 -7.377072 10.374499\n5.443746 7.377072 -10.374499\nMg Zr Tc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.293899 0.293898 Zr\n0.000000 0.706102 0.706102 Zr\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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],
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"density": 0.30366034917243634,
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"volume": 1666.51412850804,
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"formula_full": "Mg1 Zr2 Tc1",
"formula_reduced": "MgZr2Tc",
"formula_anonymous": "ABC2",
"energy": -16.7792213,
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"updated_at": "2021-11-28T01:34:54.263000Z",
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}
]
}