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{
"id": "jvasp-65011",
"created_at": "2022-09-04T14:35:49.892344Z",
"updated_at": "2022-09-04T14:35:49.892370Z",
"structure_string": "Sr1 Mg4 Be1\n1.0\n0.000000 4.242342 4.242342\n4.242342 0.000000 4.242342\n4.242342 4.242342 -0.000000\nSr Mg Be\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.122625 0.625792 0.625792 Mg\n0.625792 0.625792 0.625792 Mg\n0.625792 0.122625 0.625792 Mg\n0.625792 0.625792 0.122625 Mg\n0.000000 0.000000 0.000000 Be\n",
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{
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"structure_string": "Dy1 Bi1 Pt1\n1.0\n4.123883 -0.000000 2.380925\n1.374628 3.888034 2.380925\n-0.000000 -0.000000 4.761849\nDy Bi Pt\n1 1 1\ndirect\n0.500000 0.499999 0.500001 Dy\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250001 Pt\n",
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{
"id": "jvasp-15878",
"created_at": "2022-09-04T14:37:51.057839Z",
"updated_at": "2022-09-04T14:37:51.057869Z",
"structure_string": "U2 Te2 As2\n1.0\n4.152601 0.000000 -0.000000\n-0.000000 4.152601 0.000000\n-0.000000 0.000000 8.855053\nU Te As\n2 2 2\ndirect\n0.500000 0.000000 0.245900 U\n0.000000 0.500000 0.754100 U\n0.500000 0.000000 0.629193 Te\n0.000000 0.500000 0.370807 Te\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 6,
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"elements": [
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"volume": 152.6973757393933,
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"formula_full": "U2 Te2 As2",
"formula_reduced": "UTeAs",
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"spacegroup": 129
},
{
"id": "jvasp-69035",
"created_at": "2022-09-04T14:36:10.441606Z",
"updated_at": "2022-09-04T14:36:10.441626Z",
"structure_string": "Ba1 Zr4 Cu1\n1.0\n0.000000 4.242238 4.242238\n4.242238 0.000000 4.242238\n4.242238 4.242238 0.000000\nBa Zr Cu\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.121537 0.626155 0.626155 Zr\n0.626155 0.626155 0.626155 Zr\n0.626155 0.121537 0.626155 Zr\n0.626155 0.626155 0.121537 Zr\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ba-Cu-Zr",
"density": 6.152805121578983,
"density_atomic": 0.03929489794294381,
"volume": 152.6915786551221,
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"formula_full": "Ba1 Zr4 Cu1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-99602",
"created_at": "2022-09-04T14:36:37.818181Z",
"updated_at": "2022-09-04T14:36:37.818199Z",
"structure_string": "Pm1 Mg2 Sc1\n1.0\n4.538807 -0.000000 2.620482\n1.512936 4.279229 2.620482\n-0.000000 0.000000 5.240963\nPm Mg Sc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.249999 Mg\n0.750001 0.750000 0.749998 Mg\n0.500001 0.500000 0.499999 Sc\n",
"nsites": 4,
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"elements": [
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"Mg",
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"density": 3.8916981541569156,
"density_atomic": 0.03929539453711094,
"volume": 101.79309934710955,
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"formula_full": "Pm1 Mg2 Sc1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-34982",
"created_at": "2022-09-04T14:38:12.794977Z",
"updated_at": "2022-09-04T14:38:12.795004Z",
"structure_string": "Dy4 Mg8\n1.0\n3.011830 -5.216642 0.000000\n3.011830 5.216642 -0.000000\n-0.000000 0.000000 9.717888\nDy Mg\n4 8\ndirect\n0.333333 0.666667 0.435188 Dy\n0.666667 0.333333 0.935188 Dy\n0.666667 0.333333 0.564812 Dy\n0.333333 0.666667 0.064812 Dy\n0.657811 0.828905 0.750000 Mg\n0.828905 0.657811 0.250000 Mg\n0.828905 0.171095 0.250000 Mg\n0.171095 0.828905 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.342189 0.171095 0.250000 Mg\n0.171095 0.342189 0.750000 Mg\n",
"nsites": 12,
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"elements": [
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"density": 4.591922196248687,
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"formula_full": "Dy4 Mg8",
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"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-109446",
"created_at": "2022-09-04T14:38:26.295102Z",
"updated_at": "2022-09-04T14:38:26.295126Z",
"structure_string": "K2 Li1 In1 Cl6\n1.0\n6.159995 -0.000000 3.556475\n2.053332 5.807699 3.556475\n-0.000000 -0.000000 7.112950\nK Li In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 In\n0.749171 0.250830 0.250829 Cl\n0.250830 0.250830 0.749169 Cl\n0.250830 0.749169 0.749169 Cl\n0.250830 0.749170 0.250829 Cl\n0.749171 0.250830 0.749169 Cl\n0.749171 0.749170 0.250828 Cl\n",
"nsites": 10,
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"elements": [
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"Li",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Li",
"density": 2.6929083241782945,
"density_atomic": 0.039297578007368716,
"volume": 254.468608679265,
"volume_molar": 15.324457804678914,
"formula_full": "K2 Li1 In1 Cl6",
"formula_reduced": "K2LiInCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40550",
"created_at": "2022-09-04T14:38:03.685884Z",
"updated_at": "2022-09-04T14:38:03.685911Z",
"structure_string": "La1 Mg1 Hg2\n1.0\n-0.000000 3.705841 3.705841\n3.705841 0.000000 3.705841\n3.705841 3.705841 -0.000000\nLa Mg Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 La\n0.750001 0.750001 0.750001 Mg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Mg",
"Hg"
],
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"density": 9.207430048037699,
"density_atomic": 0.03929792776713496,
"volume": 101.78653754219627,
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"formula_full": "La1 Mg1 Hg2",
"formula_reduced": "LaMgHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-81956",
"created_at": "2022-09-04T14:37:17.549023Z",
"updated_at": "2022-09-04T14:37:17.549050Z",
"structure_string": "Y1 Zn1 Hg2\n1.0\n-10.027979 0.000000 -5.789657\n-6.526963 -0.081250 -0.274282\n-5.480012 2.879973 -2.087654\nY Zn Hg\n1 1 2\ndirect\n0.500000 -0.000000 -0.000000 Y\n0.000000 0.000000 0.000000 Zn\n0.771639 -0.000001 -0.000000 Hg\n0.228362 -0.000000 -0.000000 Hg\n",
"nsites": 4,
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"Zn",
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],
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"density": 9.06231238391228,
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"volume": 101.78648237260276,
"volume_molar": 15.324313107826816,
"formula_full": "Y1 Zn1 Hg2",
"formula_reduced": "YZnHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-26182",
"created_at": "2022-09-04T14:38:35.206224Z",
"updated_at": "2022-09-04T14:38:35.206251Z",
"structure_string": "Mg2 Al4 Cl16\n1.0\n6.905396 -0.000000 3.082280\n3.133038 8.452078 2.257294\n-0.113730 -0.095098 9.531199\nMg Al Cl\n2 4 16\ndirect\n0.014179 0.750000 0.250000 Mg\n-0.014178 0.250000 0.750000 Mg\n0.347721 0.354539 0.464345 Al\n0.166605 0.145461 0.035655 Al\n0.652279 0.645462 0.535654 Al\n0.833396 0.854539 0.964345 Al\n0.297694 0.045989 0.814124 Cl\n0.157806 0.454011 0.685876 Cl\n0.837653 0.041940 0.777260 Cl\n0.656853 0.458059 0.722740 Cl\n0.162348 0.958060 0.222739 Cl\n0.343148 0.541941 0.277260 Cl\n0.143116 0.709009 0.970255 Cl\n0.177621 0.209009 0.470255 Cl\n0.856885 0.290991 0.029745 Cl\n0.842194 0.545989 0.314124 Cl\n0.673376 0.721732 0.949655 Cl\n0.344763 0.778268 0.550344 Cl\n0.326625 0.278268 0.050344 Cl\n0.655237 0.221732 0.449655 Cl\n0.822380 0.790991 0.529745 Cl\n0.702307 0.954012 0.185875 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.1469099367821682,
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"volume": 559.8147568167838,
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"formula_full": "Mg2 Al4 Cl16",
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"formula_anonymous": "AB2C8",
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"spacegroup": 15
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{
"id": "jvasp-37324",
"created_at": "2022-09-04T14:38:00.560062Z",
"updated_at": "2022-09-04T14:38:00.560093Z",
"structure_string": "Tb1 Y1 Hg2\n1.0\n-0.000000 3.705727 3.705727\n3.705727 0.000000 3.705727\n3.705727 3.705727 0.000000\nTb Y Hg\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Tb\n0.750001 0.750001 0.750001 Y\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"volume": 101.77714428301816,
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"formula_full": "Tb1 Y1 Hg2",
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"spacegroup": 225
},
{
"id": "jvasp-103665",
"created_at": "2022-09-04T14:36:41.428283Z",
"updated_at": "2022-09-04T14:36:41.428299Z",
"structure_string": "Yb1 Mn2 Bi1 Sb1\n1.0\n4.359425 -0.000000 0.000000\n-2.179712 3.775373 0.000000\n-0.000000 -0.000000 7.729288\nYb Mn Bi Sb\n1 2 1 1\ndirect\n0.666667 0.333333 0.011181 Yb\n0.000000 0.000000 0.600351 Mn\n0.333334 0.666666 0.385585 Mn\n0.333334 0.666666 0.747463 Bi\n0.000000 0.000000 0.255420 Sb\n",
"nsites": 5,
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"formula_full": "Yb1 Mn2 Bi1 Sb1",
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}
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}