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{
"id": "jvasp-11440",
"created_at": "2022-09-04T14:37:19.470362Z",
"updated_at": "2022-09-04T14:37:19.470390Z",
"structure_string": "Ba2 Pr4 Zn2 S10\n1.0\n7.093634 0.000000 -3.547174\n-1.773766 6.868289 -3.547174\n-0.005708 -0.007370 8.855091\nBa Pr Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.338682 0.161318 0.000000 Pr\n0.161317 0.661318 0.000000 Pr\n0.661317 0.838683 0.000000 Pr\n0.838682 0.338683 0.000000 Pr\n0.249999 0.750000 0.500000 Zn\n0.749999 0.250000 0.500000 Zn\n0.499999 0.500000 0.000000 S\n0.485026 0.985027 0.270102 S\n0.985026 0.785074 0.270102 S\n0.285073 0.485027 0.270102 S\n0.014973 0.214926 0.729898 S\n0.714925 0.514973 0.729899 S\n0.514973 0.014973 0.729899 S\n0.214926 0.714926 0.729899 S\n0.785073 0.285074 0.270102 S\n0.000000 0.000000 0.000000 S\n",
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{
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"updated_at": "2022-09-04T14:38:50.165927Z",
"structure_string": "Ge1 Pb1 S3\n1.0\n4.542310 -0.000000 -0.000000\n0.000000 4.542310 -0.000000\n0.000000 0.000000 5.803407\nGe Pb S\n1 1 3\ndirect\n0.499999 0.499999 0.619386 Ge\n0.000000 0.000000 0.139148 Pb\n0.000000 0.499999 0.467720 S\n0.499999 0.000000 0.467720 S\n0.499999 0.499999 -0.003770 S\n",
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"formula_full": "Ge1 Pb1 S3",
"formula_reduced": "GePbS3",
"formula_anonymous": "ABC3",
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"spacegroup": 99
},
{
"id": "jvasp-115970",
"created_at": "2022-09-04T14:38:41.293671Z",
"updated_at": "2022-09-04T14:38:41.293700Z",
"structure_string": "Cu1 P1 I1\n1.0\n4.914314 0.000000 0.000000\n-2.457157 4.255921 -0.000000\n-0.000000 -0.000000 3.435186\nCu P I\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.666665 0.333333 0.000000 P\n0.333331 0.666666 0.000000 I\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.117614017239587,
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"volume": 71.84668212360188,
"volume_molar": 14.422361096243543,
"formula_full": "Cu1 P1 I1",
"formula_reduced": "CuPI",
"formula_anonymous": "ABC",
"energy_above_hull": 0.9546807416666668,
"spacegroup": 187
},
{
"id": "jvasp-39212",
"created_at": "2022-09-04T14:37:46.348347Z",
"updated_at": "2022-09-04T14:37:46.348367Z",
"structure_string": "Lu6 Ga2\n1.0\n3.268449 -5.661120 0.000000\n3.268449 5.661120 0.000000\n-0.000000 0.000000 5.177325\nLu Ga\n6 2\ndirect\n0.655337 0.827668 0.250000 Lu\n0.172332 0.827668 0.250000 Lu\n0.172332 0.344664 0.250000 Lu\n0.344664 0.172332 0.749999 Lu\n0.827668 0.172332 0.749999 Lu\n0.827668 0.655337 0.749999 Lu\n0.333333 0.666667 0.749999 Ga\n0.666667 0.333333 0.250000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Ga"
],
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"density": 10.307231487028632,
"density_atomic": 0.041755192445808546,
"volume": 191.59293806112137,
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"formula_full": "Lu6 Ga2",
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"spacegroup": 194
},
{
"id": "jvasp-114989",
"created_at": "2022-09-04T14:38:42.773258Z",
"updated_at": "2022-09-04T14:38:42.773282Z",
"structure_string": "Ge2 Cl2\n1.0\n3.324132 -0.224788 0.514790\n-0.542136 -5.570156 0.808958\n-0.396808 3.583827 -5.767946\nGe Cl\n2 2\ndirect\n0.876354 0.037065 0.024026 Ge\n0.282397 0.212918 0.814169 Ge\n0.694294 0.527127 0.629902 Cl\n0.464331 0.722932 0.208178 Cl\n",
"nsites": 4,
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"elements": [
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"density": 3.7472861743038703,
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"volume": 95.79874126338267,
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{
"id": "jvasp-74922",
"created_at": "2022-09-04T14:36:17.813990Z",
"updated_at": "2022-09-04T14:36:17.814016Z",
"structure_string": "Be1 In2 Sb1\n1.0\n4.777547 -0.000000 -0.000000\n0.000000 4.777547 0.000000\n-0.000000 0.000000 4.197570\nBe In Sb\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Be\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Be1 In2 Sb1",
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"spacegroup": 123
},
{
"id": "jvasp-5179",
"created_at": "2022-09-04T14:36:18.034840Z",
"updated_at": "2022-09-04T14:36:18.034867Z",
"structure_string": "Bi2 Pt2\n1.0\n1.930041 -3.342930 0.000000\n1.930041 3.342930 0.000000\n0.000000 0.000000 7.424870\nBi Pt\n2 2\ndirect\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.666667 0.333333 0.750000 Pt\n0.333333 0.666667 0.250000 Pt\n",
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"volume": 95.81040309002087,
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"spacegroup": 194
},
{
"id": "jvasp-18321",
"created_at": "2022-09-04T14:38:12.519090Z",
"updated_at": "2022-09-04T14:38:12.519116Z",
"structure_string": "Bi2 Pt2\n1.0\n1.930041 -3.342930 0.000000\n1.930041 3.342930 0.000000\n-0.000000 -0.000000 7.424870\nBi Pt\n2 2\ndirect\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.666667 0.333333 0.750000 Pt\n0.333333 0.666667 0.250000 Pt\n",
"nsites": 4,
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"volume": 95.81040309002087,
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"spacegroup": 194
},
{
"id": "jvasp-37817",
"created_at": "2022-09-04T14:37:58.516587Z",
"updated_at": "2022-09-04T14:37:58.516617Z",
"structure_string": "Ca2 Ag1 Ge1\n1.0\n-0.000003 3.631903 3.631904\n3.631905 -0.000001 3.631902\n3.631905 3.631901 -0.000001\nCa Ag Ge\n2 1 1\ndirect\n0.500000 0.499999 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ag\n0.750000 0.749999 0.749999 Ge\n",
"nsites": 4,
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"volume": 95.81491906727061,
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"formula_full": "Ca2 Ag1 Ge1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-103641",
"created_at": "2022-09-04T14:36:51.523047Z",
"updated_at": "2022-09-04T14:36:51.523066Z",
"structure_string": "Yb4 Pb2 Au4\n1.0\n8.092081 -0.000000 0.000000\n0.000000 8.092081 0.000000\n-0.000000 -0.000000 3.658099\nYb Pb Au\n4 2 4\ndirect\n0.329437 0.829437 -0.000000 Yb\n0.670563 0.170563 -0.000000 Yb\n0.829437 0.670563 -0.000000 Yb\n0.170563 0.329437 -0.000000 Yb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.374214 0.125786 0.500000 Au\n0.625786 0.874214 0.500000 Au\n0.874214 0.374214 0.500000 Au\n0.125786 0.625786 0.500000 Au\n",
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"volume": 239.53881531854827,
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},
{
"id": "jvasp-68638",
"created_at": "2022-09-04T14:36:04.962415Z",
"updated_at": "2022-09-04T14:36:04.962447Z",
"structure_string": "Be1 Hg1 Sb2\n1.0\n-2.039295 2.039295 5.759943\n2.039295 -2.039295 5.759943\n2.039295 2.039295 -5.759943\nBe Hg Sb\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Hg\n0.000000 0.000000 0.000000 Sb\n0.250000 0.749999 0.499999 Sb\n",
"nsites": 4,
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],
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"formula_full": "Be1 Hg1 Sb2",
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{
"id": "jvasp-78810",
"created_at": "2022-09-04T14:37:10.263692Z",
"updated_at": "2022-09-04T14:37:10.263722Z",
"structure_string": "Dy1 Cd2\n1.0\n-0.000195 -0.000113 -3.394183\n-2.472243 -4.282144 0.000106\n-2.472325 4.282192 -0.000000\nDy Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.499992 0.333340 0.666670 Cd\n0.500006 0.666657 0.333328 Cd\n",
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}
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