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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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{
"id": "jvasp-118395",
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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_atomic": 0.041755581626426834,
"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": [
"Lu",
"Ga"
],
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"density": 10.307231487028632,
"density_atomic": 0.041755192445808546,
"volume": 191.59293806112137,
"volume_molar": 14.422495520325429,
"formula_full": "Lu6 Ga2",
"formula_reduced": "Lu3Ga",
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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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"Cl"
],
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"density": 3.7472861743038703,
"density_atomic": 0.04175420206203615,
"volume": 95.79874126338267,
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"spacegroup": 2
},
{
"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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"Sb"
],
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"density_atomic": 0.04174957969029969,
"volume": 95.80934777480839,
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"formula_full": "Be1 In2 Sb1",
"formula_reduced": "BeIn2Sb",
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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",
"nsites": 4,
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"Pt"
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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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"elements": [
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"density_atomic": 0.041749119834530994,
"volume": 95.81040309002087,
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"formula_full": "Bi2 Pt2",
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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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"elements": [
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"Ag",
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],
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"density": 4.517491551186733,
"density_atomic": 0.0417471521026036,
"volume": 95.81491906727061,
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"formula_full": "Ca2 Ag1 Ge1",
"formula_reduced": "Ca2AgGe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"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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"Au"
],
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"density": 13.132605819679723,
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"volume": 239.53881531854827,
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"formula_full": "Yb4 Pb2 Au4",
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"formula_anonymous": "AB2C2",
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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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"spacegroup": 119
},
{
"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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}