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{
"id": "jvasp-14156",
"created_at": "2022-09-04T14:36:02.035591Z",
"updated_at": "2022-09-04T14:36:02.035611Z",
"structure_string": "Li2 Y2 F8\n1.0\n4.761741 -0.000020 -2.032635\n-0.867695 4.682318 -2.032538\n-0.030031 -0.035984 6.523180\nLi Y F\n2 2 8\ndirect\n0.125000 0.375032 0.250024 Li\n0.875001 0.624970 0.749977 Li\n0.375013 0.125009 0.750004 Y\n0.624988 0.874992 0.249997 Y\n0.676171 0.542584 0.911752 F\n0.369187 0.176173 0.411748 F\n0.764428 0.130823 0.088252 F\n0.957409 0.264411 0.588230 F\n0.630814 0.823829 0.588253 F\n0.323830 0.457417 0.088249 F\n0.235573 0.869178 0.911749 F\n0.042593 0.735590 0.411771 F\n",
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{
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"structure_string": "Y1 Mg7\n1.0\n6.618014 -0.000000 0.000000\n-3.309008 5.731367 -0.000000\n-0.000000 -0.000000 5.137178\nY Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Y\n0.173641 0.836820 0.250000 Mg\n0.663180 0.326359 0.250000 Mg\n0.663180 0.836820 0.250000 Mg\n0.335766 0.164234 0.750000 Mg\n0.335766 0.671535 0.750000 Mg\n0.828464 0.164234 0.750000 Mg\n0.833332 0.666667 0.750000 Mg\n",
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{
"id": "jvasp-69088",
"created_at": "2022-09-04T14:35:59.359505Z",
"updated_at": "2022-09-04T14:35:59.359525Z",
"structure_string": "Ba1 Co1 Hg4\n1.0\n0.000000 4.309773 4.309773\n4.309773 0.000000 4.309773\n4.309773 4.309773 -0.000000\nBa Co Hg\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Co\n0.122029 0.625990 0.625990 Hg\n0.625990 0.625990 0.625990 Hg\n0.625990 0.122029 0.625990 Hg\n0.625990 0.625990 0.122029 Hg\n",
"nsites": 6,
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"elements": [
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"density": 10.357531390187205,
"density_atomic": 0.037476417335650505,
"volume": 160.10068268431652,
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"formula_full": "Ba1 Co1 Hg4",
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"spacegroup": 216
},
{
"id": "jvasp-97349",
"created_at": "2022-09-04T14:36:05.768394Z",
"updated_at": "2022-09-04T14:36:05.768414Z",
"structure_string": "Sr2 In8 Pd2\n1.0\n4.461332 -0.000000 -1.187234\n-0.000000 7.591601 0.000000\n-0.005479 0.000000 8.955318\nSr In Pd\n2 8 2\ndirect\n0.875154 0.250000 0.750310 Sr\n0.124845 0.750000 0.249691 Sr\n0.684098 0.049651 0.368198 In\n0.315901 0.950349 0.631803 In\n0.315901 0.549651 0.631803 In\n0.684098 0.450349 0.368198 In\n0.067911 0.250000 0.135822 In\n0.932088 0.750000 0.864179 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.224670 0.250000 0.449340 Pd\n0.775330 0.750000 0.550661 Pd\n",
"nsites": 12,
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"elements": [
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"In",
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],
"chemical_system": "In-Pd-Sr",
"density": 7.154701406125686,
"density_atomic": 0.03957063606210995,
"volume": 303.2551708586346,
"volume_molar": 15.218711042571229,
"formula_full": "Sr2 In8 Pd2",
"formula_reduced": "SrIn4Pd",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-64393",
"created_at": "2022-09-04T14:36:02.450628Z",
"updated_at": "2022-09-04T14:36:02.450663Z",
"structure_string": "Ba1 Na1 In1\n1.0\n-0.000000 4.062557 4.062557\n4.062557 0.000000 4.062557\n4.062557 4.062557 0.000000\nBa Na In\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n",
"nsites": 3,
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"elements": [
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"density": 3.4069532633658532,
"density_atomic": 0.022371384222552602,
"volume": 134.09988269638222,
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"formula_full": "Ba1 Na1 In1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-93170",
"created_at": "2022-09-04T14:36:07.307451Z",
"updated_at": "2022-09-04T14:36:07.307478Z",
"structure_string": "Li1 Mg6 Si1\n1.0\n6.187113 0.027893 0.000000\n-3.069400 5.372144 0.000000\n0.000000 0.000000 4.961162\nLi Mg Si\n1 6 1\ndirect\n0.169226 0.330773 0.250000 Li\n0.169273 0.843336 0.250000 Mg\n0.656663 0.330726 0.250000 Mg\n0.663989 0.836010 0.250000 Mg\n0.333828 0.657444 0.750000 Mg\n0.842555 0.166171 0.750000 Mg\n0.834132 0.665866 0.750000 Mg\n0.330329 0.169670 0.750000 Si\n",
"nsites": 8,
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"elements": [
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"Mg",
"Si"
],
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"density": 1.816548082578697,
"density_atomic": 0.04838978197356458,
"volume": 165.32415881456984,
"volume_molar": 12.44506694262418,
"formula_full": "Li1 Mg6 Si1",
"formula_reduced": "LiMg6Si",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-93185",
"created_at": "2022-09-04T14:36:05.714844Z",
"updated_at": "2022-09-04T14:36:05.714869Z",
"structure_string": "K1 Sr1 Mg6\n1.0\n7.179241 0.231739 0.000000\n-3.388928 6.333274 0.000000\n0.000000 0.000000 5.347026\nK Sr Mg\n1 1 6\ndirect\n0.099959 0.400041 0.250000 K\n0.402042 0.097958 0.750001 Sr\n0.042535 0.877463 0.250000 Mg\n0.622537 0.457464 0.250000 Mg\n0.589261 0.910738 0.250000 Mg\n0.465170 0.625800 0.750001 Mg\n0.874200 0.034830 0.750001 Mg\n0.904296 0.595703 0.750001 Mg\n",
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"Sr",
"Mg"
],
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"density": 1.829937150006322,
"density_atomic": 0.03234696852807265,
"volume": 247.31838450509255,
"volume_molar": 18.61732655031838,
"formula_full": "K1 Sr1 Mg6",
"formula_reduced": "KSrMg6",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-91760",
"created_at": "2022-09-04T14:36:05.710018Z",
"updated_at": "2022-09-04T14:36:05.710042Z",
"structure_string": "Na1 Cd4 As3\n1.0\n-2.254631 -3.905134 0.000000\n2.254631 -3.905134 0.000000\n-0.000000 -2.603422 11.329492\nNa Cd As\n1 4 3\ndirect\n0.499999 0.499999 0.500000 Na\n0.095500 0.095500 0.713499 Cd\n0.904498 0.904498 0.286501 Cd\n0.298588 0.298588 0.104237 Cd\n0.701411 0.701411 0.895763 Cd\n0.218973 0.218973 0.343081 As\n0.781026 0.781026 0.656919 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
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"elements": [
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"As"
],
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"density": 5.804680254249725,
"density_atomic": 0.040099424472354935,
"volume": 199.50411022769924,
"volume_molar": 15.018022924872007,
"formula_full": "Na1 Cd4 As3",
"formula_reduced": "NaCd4As3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-74253",
"created_at": "2022-09-04T14:35:59.330411Z",
"updated_at": "2022-09-04T14:35:59.330431Z",
"structure_string": "Sr2 Be1 Zn1\n1.0\n-2.697474 2.697474 3.811502\n2.697474 -2.697474 3.811502\n2.697474 2.697474 -3.811502\nSr Be Zn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.749999 0.250000 0.499999 Be\n0.250000 0.749999 0.499999 Zn\n",
"nsites": 4,
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"elements": [
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"Be",
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],
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"volume": 110.93553395231416,
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"formula_full": "Sr2 Be1 Zn1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-15009",
"created_at": "2022-09-04T14:36:09.026189Z",
"updated_at": "2022-09-04T14:36:09.026217Z",
"structure_string": "Yb1 Pb1\n1.0\n3.534818 0.000000 -0.000000\n-0.000000 3.534818 -0.000000\n0.000000 0.000000 4.492266\nYb Pb\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 2,
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"elements": [
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"volume": 56.13058646629898,
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"formula_full": "Yb1 Pb1",
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"spacegroup": 123
},
{
"id": "jvasp-91870",
"created_at": "2022-09-04T14:36:01.985282Z",
"updated_at": "2022-09-04T14:36:01.985315Z",
"structure_string": "Mg7 Ti1\n1.0\n6.347491 0.000000 -0.000000\n-3.173746 5.497088 -0.000000\n-0.000000 -0.000000 5.006372\nMg Ti\n7 1\ndirect\n0.170140 0.835071 0.250000 Mg\n0.664930 0.329860 0.250000 Mg\n0.664929 0.835071 0.250000 Mg\n0.327473 0.172527 0.750000 Mg\n0.327473 0.654949 0.750000 Mg\n0.845051 0.172527 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Ti\n",
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"density_atomic": 0.045796478768892736,
"volume": 174.68591942125474,
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"formula_full": "Mg7 Ti1",
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"spacegroup": 187
},
{
"id": "jvasp-68948",
"created_at": "2022-09-04T14:36:06.878334Z",
"updated_at": "2022-09-04T14:36:06.878347Z",
"structure_string": "Ba1 Fe1 Hg4\n1.0\n0.000000 4.323376 4.323376\n4.323376 -0.000000 4.323376\n4.323376 4.323376 -0.000000\nBa Fe Hg\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Fe\n0.122167 0.625945 0.625945 Hg\n0.625945 0.625945 0.625945 Hg\n0.625945 0.122167 0.625945 Hg\n0.625945 0.625945 0.122167 Hg\n",
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"formula_full": "Ba1 Fe1 Hg4",
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}
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}