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{
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{
"id": "jvasp-80013",
"created_at": "2022-09-04T14:37:18.233407Z",
"updated_at": "2022-09-04T14:37:18.233429Z",
"structure_string": "Yb1 In1 Hg2\n1.0\n0.000000 3.636749 3.636749\n3.636749 -0.000000 3.636749\n3.636749 3.636749 -0.000000\nYb In Hg\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Yb\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "jvasp-100807",
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"structure_string": "Sr2 Cd2 Pb2\n1.0\n5.159113 0.061716 3.931627\n2.618769 4.445481 3.931627\n-0.074977 -0.043448 8.081898\nSr Cd Pb\n2 2 2\ndirect\n0.456041 0.456042 0.797100 Sr\n0.543957 0.543958 0.202902 Sr\n0.848042 0.848043 0.596241 Cd\n0.151957 0.151958 0.403760 Cd\n0.168506 0.168506 0.780525 Pb\n0.831493 0.831494 0.219476 Pb\n",
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"volume": 185.77622204585282,
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"formula_full": "Sr2 Cd2 Pb2",
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{
"id": "jvasp-8793",
"created_at": "2022-09-04T14:37:07.302964Z",
"updated_at": "2022-09-04T14:37:07.302983Z",
"structure_string": "K4 Na2 As2\n1.0\n2.663049 -4.612536 0.000000\n2.663049 4.612536 0.000000\n-0.000000 0.000000 10.459755\nK Na As\n4 2 2\ndirect\n0.333333 0.666667 0.084910 K\n0.333333 0.666667 0.415090 K\n0.666667 0.333333 0.584909 K\n0.666667 0.333333 0.915090 K\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.750000 Na\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n",
"nsites": 8,
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"elements": [
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"Na",
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"density": 2.2760807632259,
"density_atomic": 0.03113289829654075,
"volume": 256.96290540636556,
"volume_molar": 19.343334830696236,
"formula_full": "K4 Na2 As2",
"formula_reduced": "K2NaAs",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-79216",
"created_at": "2022-09-04T14:37:12.884640Z",
"updated_at": "2022-09-04T14:37:12.884662Z",
"structure_string": "Ca3 Pb1\n1.0\n5.002195 0.000000 0.000000\n-0.000000 5.002195 0.000000\n-0.000000 -0.000000 5.002195\nCa Pb\n3 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Pb",
"density": 4.344012014127686,
"density_atomic": 0.03195789297537636,
"volume": 125.1646972809506,
"volume_molar": 18.843985630216846,
"formula_full": "Ca3 Pb1",
"formula_reduced": "Ca3Pb",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-105489",
"created_at": "2022-09-04T14:37:13.564523Z",
"updated_at": "2022-09-04T14:37:13.564545Z",
"structure_string": "Hg2 Te1 Se1\n1.0\n4.371359 0.003323 6.578300\n1.988854 3.892718 6.578300\n0.005425 0.003323 7.898277\nHg Te Se\n2 1 1\ndirect\n0.004755 0.004755 0.004755 Hg\n0.495569 0.495569 0.495571 Hg\n0.624058 0.624058 0.624060 Te\n0.125616 0.125616 0.125616 Se\n",
"nsites": 4,
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"elements": [
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"Te",
"Se"
],
"chemical_system": "Hg-Se-Te",
"density": 7.522311823924302,
"density_atomic": 0.02981565844600608,
"volume": 134.15769459674016,
"volume_molar": 20.197913022466516,
"formula_full": "Hg2 Te1 Se1",
"formula_reduced": "Hg2TeSe",
"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-22526",
"created_at": "2022-09-04T14:37:18.288987Z",
"updated_at": "2022-09-04T14:37:18.289006Z",
"structure_string": "Sr2 Br2 F2\n1.0\n4.224630 0.000000 0.000000\n-0.000000 4.224630 0.000000\n-0.000000 0.000000 7.332647\nSr Br F\n2 2 2\ndirect\n0.750000 0.750000 0.812449 Sr\n0.250000 0.250000 0.187551 Sr\n0.250000 0.250000 0.646907 Br\n0.750000 0.750000 0.353094 Br\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"density": 4.733386413392521,
"density_atomic": 0.04584723138947646,
"volume": 130.8694073373689,
"volume_molar": 13.135233202723539,
"formula_full": "Sr2 Br2 F2",
"formula_reduced": "SrBrF",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-80619",
"created_at": "2022-09-04T14:37:18.317842Z",
"updated_at": "2022-09-04T14:37:18.317869Z",
"structure_string": "K1 Tl1 Hg2\n1.0\n-11.222421 0.000000 -6.479268\n-7.228802 -1.586811 -0.437884\n-5.402377 3.579096 -3.601343\nK Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 -0.000000 -0.000000 Tl\n0.736538 -0.000001 -0.000000 Hg\n0.263462 -0.000000 -0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Tl",
"Hg"
],
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"density": 7.567468793493846,
"density_atomic": 0.028276765538432034,
"volume": 141.4588947439355,
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"formula_full": "K1 Tl1 Hg2",
"formula_reduced": "KTlHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-80762",
"created_at": "2022-09-04T14:37:06.066299Z",
"updated_at": "2022-09-04T14:37:06.066326Z",
"structure_string": "Mg2 Hg1 Pb1\n1.0\n-11.457151 2.480397 -2.564892\n-8.349989 1.444979 1.078537\n-7.328116 4.335425 -0.691569\nMg Hg Pb\n2 1 1\ndirect\n0.715038 0.029439 0.029443 Mg\n0.284962 -0.029439 -0.029441 Mg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.000001 Pb\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pb"
],
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"density": 7.830382631446574,
"density_atomic": 0.041328366720005665,
"volume": 96.78582333290551,
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"formula_full": "Mg2 Hg1 Pb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-35278",
"created_at": "2022-09-04T14:37:30.732840Z",
"updated_at": "2022-09-04T14:37:30.732850Z",
"structure_string": "Tm1 In1 Cu4\n1.0\n-3.600377 -3.600377 -0.000000\n-3.600377 -0.000000 -3.600377\n0.000000 -3.600377 -3.600377\nTm In Cu\n1 1 4\ndirect\n0.750001 0.750001 0.750001 Tm\n0.000000 0.000000 0.000000 In\n0.374975 0.374975 0.374975 Cu\n0.875077 0.374975 0.374975 Cu\n0.374975 0.875077 0.374975 Cu\n0.374975 0.374975 0.875077 Cu\n",
"nsites": 6,
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"elements": [
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"In",
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],
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"density": 9.569867937761753,
"density_atomic": 0.06428021470693888,
"volume": 93.34131859009356,
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"formula_full": "Tm1 In1 Cu4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-78326",
"created_at": "2022-09-04T14:37:08.991892Z",
"updated_at": "2022-09-04T14:37:08.991918Z",
"structure_string": "V1\n1.0\n0.000000 0.000000 2.988272\n-1.494270 1.494270 1.494137\n-1.494270 -1.494270 1.494137\nV\n1\ndirect\n0.000000 0.000000 0.000000 V\n",
"nsites": 1,
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"elements": [
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"density": 6.338880293972745,
"density_atomic": 0.07493620997474759,
"volume": 13.344683435911495,
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"formula_full": "V1",
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"formula_anonymous": "A",
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},
{
"id": "jvasp-12521",
"created_at": "2022-09-04T14:37:06.060270Z",
"updated_at": "2022-09-04T14:37:06.060297Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n6.027899 0.000000 0.000000\n-3.013949 5.842823 -1.610186\n0.000000 0.044483 9.652417\nHg Cl O\n8 4 4\ndirect\n0.143076 0.895503 0.603756 Hg\n0.247572 0.104496 0.896244 Hg\n0.856924 0.104496 0.396244 Hg\n0.752427 0.895503 0.103756 Hg\n0.592991 -0.000000 0.750000 Hg\n0.407009 -0.000000 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.487238 0.389666 0.145673 Cl\n0.097572 0.610334 0.354327 Cl\n0.512761 0.610333 0.854327 Cl\n0.902427 0.389665 0.645673 Cl\n0.254095 0.156910 0.439734 O\n0.097184 0.843089 0.060265 O\n0.745905 0.843089 0.560265 O\n0.902816 0.156910 0.939734 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.832400227066989,
"density_atomic": 0.04700499339811705,
"volume": 340.38936809298514,
"volume_molar": 12.811704299146308,
"formula_full": "Hg8 Cl4 O4",
"formula_reduced": "Hg2ClO",
"formula_anonymous": "ABC2",
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"spacegroup": 15
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{
"id": "jvasp-57048",
"created_at": "2022-09-04T14:37:30.302384Z",
"updated_at": "2022-09-04T14:37:30.302404Z",
"structure_string": "Rb2 Na1 V1 F6\n1.0\n5.189553 0.000000 2.996190\n1.729851 4.892758 2.996190\n-0.000000 -0.000000 5.992380\nRb Na V F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.231340 0.768660 0.768660 F\n0.231340 0.768660 0.231340 F\n0.768659 0.231340 0.768660 F\n0.231340 0.231340 0.768660 F\n0.768659 0.231340 0.231340 F\n0.768659 0.768660 0.231340 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.916407156559451,
"density_atomic": 0.06572293760096601,
"volume": 152.15388059363033,
"volume_molar": 9.162920861150743,
"formula_full": "Rb2 Na1 V1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
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}