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{
"id": "jvasp-39929",
"created_at": "2022-09-04T14:37:36.646940Z",
"updated_at": "2022-09-04T14:37:36.646961Z",
"structure_string": "Ca1 Sm1 Hg2\n1.0\n-0.000000 3.749823 3.749823\n3.749823 0.000000 3.749823\n3.749823 3.749823 0.000000\nCa Sm Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
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{
"id": "jvasp-39273",
"created_at": "2022-09-04T14:37:55.995152Z",
"updated_at": "2022-09-04T14:37:55.995180Z",
"structure_string": "K3 Sm1\n1.0\n-2.886170 2.886170 6.503844\n2.886170 -2.886170 6.503844\n2.886170 2.886170 -6.503844\nK Sm\n3 1\ndirect\n0.750001 0.250000 0.500001 K\n0.250000 0.750001 0.500001 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Sm\n",
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{
"id": "jvasp-38514",
"created_at": "2022-09-04T14:37:49.230176Z",
"updated_at": "2022-09-04T14:37:49.230198Z",
"structure_string": "K6 Sr2\n1.0\n4.531002 -7.847926 0.000000\n4.531002 7.847926 -0.000000\n-0.000000 0.000000 7.415530\nK Sr\n6 2\ndirect\n0.663745 0.831873 0.750000 K\n0.168127 0.336255 0.750000 K\n0.168127 0.831873 0.750000 K\n0.336255 0.168127 0.250000 K\n0.831873 0.663745 0.250000 K\n0.831873 0.168127 0.250000 K\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n",
"nsites": 8,
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"elements": [
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"chemical_system": "K-Sr",
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"volume": 527.3771939059711,
"volume_molar": 39.69924619144466,
"formula_full": "K6 Sr2",
"formula_reduced": "K3Sr",
"formula_anonymous": "AB3",
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"spacegroup": 194
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{
"id": "jvasp-39770",
"created_at": "2022-09-04T14:37:41.748410Z",
"updated_at": "2022-09-04T14:37:41.748432Z",
"structure_string": "Yb6 Ge2 O2\n1.0\n6.531253 -0.000002 -0.000001\n-0.000002 6.501819 -0.069365\n-3.265625 -3.220387 4.634603\nYb Ge O\n6 2 2\ndirect\n0.289161 0.741621 0.500007 Yb\n0.710845 0.241620 0.500007 Yb\n0.780695 0.250643 0.039669 Yb\n0.241096 0.232770 0.960354 Yb\n0.219256 0.732771 0.960354 Yb\n0.758972 0.750642 0.039669 Yb\n0.249370 0.241651 0.499972 Ge\n0.750601 0.741652 0.499973 Ge\n0.499995 0.991673 0.000005 O\n0.000010 0.491672 0.000003 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-Yb",
"density": 10.33233252716008,
"density_atomic": 0.051190290828235126,
"volume": 195.3495445758296,
"volume_molar": 11.764224548375404,
"formula_full": "Yb6 Ge2 O2",
"formula_reduced": "Yb3GeO",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-38098",
"created_at": "2022-09-04T14:38:00.012523Z",
"updated_at": "2022-09-04T14:38:00.012544Z",
"structure_string": "Na1 Tl2 Ga1 F6\n1.0\n0.000000 4.232797 4.232797\n4.232797 -0.000000 4.232797\n4.232797 4.232797 0.000000\nNa Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Tl\n0.750001 0.750001 0.750001 Tl\n0.000000 0.000000 0.000000 Ga\n0.228298 0.771703 0.771703 F\n0.228298 0.771703 0.228298 F\n0.771703 0.228298 0.771703 F\n0.771703 0.771703 0.228298 F\n0.228298 0.228298 0.771703 F\n0.771703 0.228298 0.228298 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"Ga",
"F"
],
"chemical_system": "F-Ga-Na-Tl",
"density": 6.7381941337149245,
"density_atomic": 0.06593069930479481,
"volume": 151.6744112446074,
"volume_molar": 9.134046542051527,
"formula_full": "Na1 Tl2 Ga1 F6",
"formula_reduced": "NaTl2GaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-40305",
"created_at": "2022-09-04T14:37:49.403442Z",
"updated_at": "2022-09-04T14:37:49.403455Z",
"structure_string": "Ca1 In1 Hg2\n1.0\n-0.000330 3.681941 3.681941\n3.681941 -0.000330 3.681941\n3.681941 3.681941 -0.000330\nCa In Hg\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ca\n0.750002 0.750002 0.750002 In\n-0.000011 -0.000011 -0.000011 Hg\n0.500010 0.500010 0.500010 Hg\n",
"nsites": 4,
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"elements": [
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"In",
"Hg"
],
"chemical_system": "Ca-Hg-In",
"density": 9.248352950774155,
"density_atomic": 0.04006278514949055,
"volume": 99.84328311360213,
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"formula_full": "Ca1 In1 Hg2",
"formula_reduced": "CaInHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-40326",
"created_at": "2022-09-04T14:37:43.232729Z",
"updated_at": "2022-09-04T14:37:43.232752Z",
"structure_string": "Ca1 Nd1 Cd2\n1.0\n0.000000 3.810700 3.810700\n3.810700 0.000000 3.810700\n3.810700 3.810700 0.000000\nCa Nd Cd\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.749999 0.749999 0.749999 Nd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"Nd",
"Cd"
],
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"density_atomic": 0.036142294113052066,
"volume": 110.673660822086,
"volume_molar": 16.66230909737748,
"formula_full": "Ca1 Nd1 Cd2",
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"spacegroup": 225
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{
"id": "jvasp-40223",
"created_at": "2022-09-04T14:37:41.747884Z",
"updated_at": "2022-09-04T14:37:41.747909Z",
"structure_string": "Sc1 Zn2 Ag1\n1.0\n0.000000 3.224546 3.224546\n3.224546 -0.000000 3.224546\n3.224546 3.224546 0.000000\nSc Zn Ag\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Sc\n0.000000 0.000000 0.000000 Zn\n0.500002 0.500002 0.500002 Zn\n0.249999 0.249999 0.249999 Ag\n",
"nsites": 4,
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"Zn",
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"density": 7.023993191703336,
"density_atomic": 0.05965189782867919,
"volume": 67.05570393565746,
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"formula_full": "Sc1 Zn2 Ag1",
"formula_reduced": "ScZn2Ag",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40603",
"created_at": "2022-09-04T14:37:55.965354Z",
"updated_at": "2022-09-04T14:37:55.965377Z",
"structure_string": "Dy1 Ag1 Hg2\n1.0\n0.000000 3.528390 3.528390\n3.528390 -0.000000 3.528390\n3.528390 3.528390 -0.000000\nDy Ag Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 12.6930661539182,
"density_atomic": 0.04553027233565844,
"volume": 87.85363659833143,
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"formula_full": "Dy1 Ag1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-40278",
"created_at": "2022-09-04T14:37:36.677144Z",
"updated_at": "2022-09-04T14:37:36.677173Z",
"structure_string": "Sr2 Sn1 Hg1\n1.0\n-0.000000 4.007695 4.007695\n4.007695 0.000000 4.007695\n4.007695 4.007695 -0.000000\nSr Sn Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500001 0.500001 0.500001 Sr\n0.750001 0.750001 0.750001 Sn\n0.250001 0.250001 0.250001 Hg\n",
"nsites": 4,
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"elements": [
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-40267",
"created_at": "2022-09-04T14:37:49.030485Z",
"updated_at": "2022-09-04T14:37:49.030504Z",
"structure_string": "Sm1 Cd1 Hg2\n1.0\n-0.000000 3.627838 3.627838\n3.627838 -0.000000 3.627838\n3.627838 3.627838 -0.000000\nSm Cd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sm\n0.249999 0.249999 0.249999 Cd\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.545466209327985,
"density_atomic": 0.04188768308289273,
"volume": 95.49346503802289,
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"formula_full": "Sm1 Cd1 Hg2",
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},
{
"id": "jvasp-15839",
"created_at": "2022-09-04T14:37:55.858812Z",
"updated_at": "2022-09-04T14:37:55.858834Z",
"structure_string": "Ca7 Ge1\n1.0\n6.364625 0.000000 3.674618\n2.121542 6.000626 3.674618\n0.000000 0.000000 7.349236\nCa Ge\n7 1\ndirect\n0.500000 -0.000000 0.500001 Ca\n0.499999 0.500000 0.500001 Ca\n0.500000 -0.000000 0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.499999 0.500000 0.000000 Ca\n-0.000000 0.500000 0.500000 Ca\n-0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ge\n",
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"volume": 280.68006829111647,
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"formula_full": "Ca7 Ge1",
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"formula_anonymous": "AB7",
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}
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}