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{
"id": "jvasp-1816",
"created_at": "2022-09-04T14:36:17.932569Z",
"updated_at": "2022-09-04T14:36:17.932597Z",
"structure_string": "K1 Ho1 S2\n1.0\n3.873442 0.002409 6.588756\n1.795097 3.432373 6.588756\n0.003977 0.002409 7.642986\nK Ho S\n1 1 2\ndirect\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ho\n0.734532 0.734531 0.734532 S\n0.265469 0.265469 0.265469 S\n",
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{
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"structure_string": "Mn1 In2 Se2 S2\n1.0\n3.841243 -0.105999 12.020174\n1.785767 3.402561 12.020174\n-0.180934 -0.105999 12.617725\nMn In Se S\n1 2 2 2\ndirect\n0.779549 0.779548 0.779547 Mn\n0.003833 0.003833 0.003833 In\n0.223489 0.223489 0.223488 In\n0.293801 0.293800 0.293800 Se\n0.708652 0.708651 0.708651 Se\n0.863563 0.863562 0.863561 S\n0.123117 0.123117 0.123117 S\n",
"nsites": 7,
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"volume": 177.55242823262154,
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"formula_full": "Mn1 In2 Se2 S2",
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{
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"created_at": "2022-09-04T14:37:17.378793Z",
"updated_at": "2022-09-04T14:37:17.378819Z",
"structure_string": "Li1 Mg1 Hg2\n1.0\n-9.672411 0.000000 -5.584370\n-6.420748 0.169151 -0.047676\n-5.444125 2.931459 -1.739238\nLi Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 0.000000 Mg\n0.763261 -0.000000 0.000000 Hg\n0.236739 -0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 7.077196463836273,
"density_atomic": 0.03942396923970788,
"volume": 101.46111812534578,
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"formula_full": "Li1 Mg1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-118971",
"created_at": "2022-09-04T14:38:50.670890Z",
"updated_at": "2022-09-04T14:38:50.670916Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.680460 0.000000 0.000000\n-0.000000 6.237253 1.949195\n-0.000000 0.091642 8.551302\nK Gd Ge S\n2 2 2 8\ndirect\n0.493764 0.261686 0.936993 K\n0.993764 0.738313 0.063006 K\n0.507523 0.230683 0.446785 Gd\n0.007523 0.769316 0.553215 Gd\n0.973264 0.219931 0.680128 Ge\n0.473264 0.780068 0.319872 Ge\n0.409687 0.568614 0.575772 S\n0.909686 0.431385 0.424228 S\n0.970300 0.421472 0.844588 S\n0.470300 0.578527 0.155412 S\n0.245890 0.012444 0.709432 S\n0.745890 0.987556 0.290567 S\n0.232573 0.030842 0.274487 S\n0.732573 0.969157 0.725513 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Gd",
"Ge",
"S"
],
"chemical_system": "Gd-Ge-K-S",
"density": 3.7150622162294913,
"density_atomic": 0.039423301054318266,
"volume": 355.11993226316844,
"volume_molar": 15.2755872769319,
"formula_full": "K2 Gd2 Ge2 S8",
"formula_reduced": "KGdGeS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-39439",
"created_at": "2022-09-04T14:37:57.711161Z",
"updated_at": "2022-09-04T14:37:57.711186Z",
"structure_string": "Na2 Mg6\n1.0\n3.328985 -5.765970 0.000000\n3.328985 5.765970 -0.000000\n0.000000 0.000000 5.286462\nNa Mg\n2 6\ndirect\n0.666666 0.333332 0.750000 Na\n0.333332 0.666666 0.250000 Na\n0.162798 0.837201 0.750000 Mg\n0.162798 0.325598 0.750000 Mg\n0.674401 0.837200 0.750000 Mg\n0.325598 0.162798 0.250000 Mg\n0.837200 0.674401 0.250000 Mg\n0.837201 0.162798 0.250000 Mg\n",
"nsites": 8,
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"elements": [
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"Mg"
],
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"density": 1.569422847892163,
"density_atomic": 0.039419459016221466,
"volume": 202.94545383557718,
"volume_molar": 15.277076119999096,
"formula_full": "Na2 Mg6",
"formula_reduced": "NaMg3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-93738",
"created_at": "2022-09-04T14:36:17.879014Z",
"updated_at": "2022-09-04T14:36:17.879043Z",
"structure_string": "Lu2 Sn4\n1.0\n-0.000000 0.000000 -4.316958\n-4.364956 0.000000 -0.000000\n2.182478 8.077804 0.000000\nLu Sn\n2 4\ndirect\n0.750000 0.098317 0.196635 Lu\n0.250000 0.901683 0.803364 Lu\n0.750000 0.435112 0.870226 Sn\n0.250000 0.564888 0.129774 Sn\n0.750000 0.748640 0.497280 Sn\n0.250000 0.251360 0.502720 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Lu-Sn",
"density": 8.997732021424461,
"density_atomic": 0.0394185137546791,
"volume": 152.21274037222628,
"volume_molar": 15.277442466448024,
"formula_full": "Lu2 Sn4",
"formula_reduced": "LuSn2",
"formula_anonymous": "AB2",
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"spacegroup": 63
},
{
"id": "jvasp-79186",
"created_at": "2022-09-04T14:37:10.446939Z",
"updated_at": "2022-09-04T14:37:10.446963Z",
"structure_string": "Ce1 Mg3\n1.0\n6.918984 0.407894 0.000000\n-1.553122 2.690086 0.000000\n0.000000 0.000000 5.272634\nCe Mg\n1 3\ndirect\n0.154430 0.654430 0.250000 Ce\n0.653003 0.653003 0.250000 Mg\n0.359588 0.359588 0.749999 Mg\n0.832980 0.332980 0.749999 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 3.48594021403396,
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"volume": 101.47801631041351,
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"formula_full": "Ce1 Mg3",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
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"spacegroup": 25
},
{
"id": "jvasp-93251",
"created_at": "2022-09-04T14:36:22.302939Z",
"updated_at": "2022-09-04T14:36:22.302969Z",
"structure_string": "Nd3 Pb1 N1\n1.0\n5.024521 -0.000000 0.000000\n-0.000000 5.024521 0.000000\n-0.000000 -0.000000 5.024521\nNd Pb N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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"Pb",
"N"
],
"chemical_system": "N-Nd-Pb",
"density": 8.560480754416401,
"density_atomic": 0.03941722144662744,
"volume": 126.84810893558817,
"volume_molar": 15.277943342998514,
"formula_full": "Nd3 Pb1 N1",
"formula_reduced": "Nd3PbN",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.0061257139999995,
"spacegroup": 221
},
{
"id": "jvasp-79614",
"created_at": "2022-09-04T14:37:17.919540Z",
"updated_at": "2022-09-04T14:37:17.919550Z",
"structure_string": "Tm1 Tl1 S2\n1.0\n-1.977840 -3.425720 0.000000\n1.977840 -3.425720 0.000000\n0.000000 -2.283813 7.489107\nTm Tl S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tl\n0.267937 0.267937 0.196188 S\n0.732062 0.732062 0.803812 S\n",
"nsites": 4,
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"elements": [
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"Tl",
"S"
],
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"density": 7.157675346205307,
"density_atomic": 0.03941458344488106,
"volume": 101.48527906158799,
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"formula_full": "Tm1 Tl1 S2",
"formula_reduced": "TmTlS2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-39922",
"created_at": "2022-09-04T14:37:43.401515Z",
"updated_at": "2022-09-04T14:37:43.401541Z",
"structure_string": "Dy1 Mg1 Tl2\n1.0\n-0.000000 3.702187 3.702187\n3.702187 -0.000000 3.702187\n3.702187 3.702187 -0.000000\nDy Mg Tl\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Dy\n0.750001 0.750001 0.750001 Mg\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.744914374741834,
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"volume": 101.48574638283249,
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"formula_full": "Dy1 Mg1 Tl2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-104850",
"created_at": "2022-09-04T14:36:51.127567Z",
"updated_at": "2022-09-04T14:36:51.127594Z",
"structure_string": "Ho1 Lu1 In2\n1.0\n4.534319 -0.000000 2.617891\n1.511440 4.274997 2.617891\n-0.000000 -0.000000 5.235781\nHo Lu In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.749999 In\n",
"nsites": 4,
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"elements": [
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"Lu",
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],
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"density": 9.318346961398493,
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"volume": 101.49142669919043,
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"formula_full": "Ho1 Lu1 In2",
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},
{
"id": "jvasp-19877",
"created_at": "2022-09-04T14:36:53.178687Z",
"updated_at": "2022-09-04T14:36:53.178708Z",
"structure_string": "Np1 Sn3\n1.0\n4.664576 -0.000000 -0.000000\n-0.000000 4.664576 -0.000000\n0.000000 -0.000000 4.664576\nNp Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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],
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"volume": 101.49310059068891,
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"formula_full": "Np1 Sn3",
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}