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{
"id": "jvasp-15435",
"created_at": "2022-09-04T14:35:58.546174Z",
"updated_at": "2022-09-04T14:35:58.546201Z",
"structure_string": "Er1 Mn2 Si2\n1.0\n3.659225 0.000000 -1.283147\n-0.449949 3.631456 -1.283147\n-0.009648 -0.010917 5.831671\nEr Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.249999 0.750000 0.499999 Mn\n0.749999 0.250000 0.499999 Mn\n0.619635 0.619636 0.239272 Si\n0.380363 0.380364 0.760727 Si\n",
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{
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"structure_string": "Sr2 Be2 Cr1\n1.0\n-2.958940 2.958940 3.657755\n2.958940 -2.958940 3.657755\n2.958940 2.958940 -3.657755\nSr Be Cr\n2 2 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.639660 0.639660 0.000000 Be\n0.360339 0.360339 0.000000 Be\n0.000000 0.000000 0.000000 Cr\n",
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{
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"updated_at": "2022-09-04T14:35:56.211220Z",
"structure_string": "Er1 Si2 Au2\n1.0\n-2.149487 2.149487 5.032968\n2.149487 -2.149487 5.032968\n2.149487 2.149487 -5.032968\nEr Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.613622 0.613622 0.000000 Si\n0.386378 0.386378 0.000000 Si\n0.750001 0.250000 0.500001 Au\n0.250000 0.750001 0.500001 Au\n",
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"elements": [
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"volume": 93.01517472163984,
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"formula_full": "Er1 Si2 Au2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "jvasp-92736",
"created_at": "2022-09-04T14:35:48.337095Z",
"updated_at": "2022-09-04T14:35:48.337125Z",
"structure_string": "Sr1 Sb2 Ru2\n1.0\n4.486911 0.000000 -0.000000\n0.000000 4.486911 -0.000000\n-2.243456 -2.243456 5.731617\nSr Sb Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.635900 0.635900 0.271802 Sb\n0.364099 0.364099 0.728198 Sb\n0.250000 0.749999 0.500000 Ru\n0.749999 0.250000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"density": 7.674186004647756,
"density_atomic": 0.043330922174450316,
"volume": 115.39103598741788,
"volume_molar": 13.898021223169122,
"formula_full": "Sr1 Sb2 Ru2",
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"spacegroup": 139
},
{
"id": "jvasp-92297",
"created_at": "2022-09-04T14:35:52.380024Z",
"updated_at": "2022-09-04T14:35:52.380034Z",
"structure_string": "Ba1 Mg2 As2\n1.0\n-2.247775 -3.893277 -0.000033\n-2.247782 3.893279 -0.000001\n-0.000059 -0.000032 -7.757320\nBa Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333336 0.666668 0.623592 Mg\n0.666665 0.333332 0.376408 Mg\n0.333330 0.666665 0.273234 As\n0.666671 0.333336 0.726766 As\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.0368264090771154,
"volume": 135.77212998231454,
"volume_molar": 16.35277756077029,
"formula_full": "Ba1 Mg2 As2",
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"spacegroup": 164
},
{
"id": "jvasp-97802",
"created_at": "2022-09-04T14:35:50.081590Z",
"updated_at": "2022-09-04T14:35:50.081626Z",
"structure_string": "Y4 Pd4 Pb2\n1.0\n3.648443 0.000000 -0.000000\n0.000000 7.868507 0.000000\n-0.000000 0.000000 7.868507\nY Pd Pb\n4 4 2\ndirect\n0.500000 0.171952 0.671952 Y\n0.500000 0.328048 0.171952 Y\n0.500000 0.671952 0.828049 Y\n0.500000 0.828049 0.328048 Y\n0.000000 0.374742 0.874742 Pd\n0.000000 0.125258 0.374742 Pd\n0.000000 0.874742 0.625258 Pd\n0.000000 0.625258 0.125258 Pd\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 10,
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"elements": [
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"volume": 225.88751962547795,
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"formula_full": "Y4 Pd4 Pb2",
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"spacegroup": 127
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{
"id": "jvasp-92691",
"created_at": "2022-09-04T14:35:49.374104Z",
"updated_at": "2022-09-04T14:35:49.374131Z",
"structure_string": "Mg1 Br2 O2\n1.0\n0.316804 0.000000 -4.090891\n-3.462008 -3.299404 0.849382\n-3.462008 3.299404 0.849382\nMg Br O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.641156 0.277261 0.277261 Br\n0.358845 0.722740 0.722740 Br\n0.000001 0.704417 0.295583 O\n0.000001 0.295583 0.704417 O\n",
"nsites": 5,
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"elements": [
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"volume": 91.68126319357322,
"volume_molar": 11.042349440126102,
"formula_full": "Mg1 Br2 O2",
"formula_reduced": "Mg(BrO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
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{
"id": "jvasp-92308",
"created_at": "2022-09-04T14:35:53.192285Z",
"updated_at": "2022-09-04T14:35:53.192299Z",
"structure_string": "Yb1 Cu2 S2\n1.0\n3.908065 0.000049 0.000050\n-1.953990 3.384376 -0.000007\n0.000084 0.000034 6.393148\nYb Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666679 0.333347 0.639358 Cu\n0.333319 0.666653 0.360642 Cu\n0.666661 0.333330 0.253431 S\n0.333338 0.666670 0.746570 S\n",
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"elements": [
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"density_atomic": 0.05913052257576667,
"volume": 84.55869798196471,
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"formula_full": "Yb1 Cu2 S2",
"formula_reduced": "Yb(CuS)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-105896",
"created_at": "2022-09-04T14:35:48.039217Z",
"updated_at": "2022-09-04T14:35:48.039241Z",
"structure_string": "Y4 Co4 I2\n1.0\n3.933768 0.000000 -0.000000\n-1.966884 3.406742 -0.000000\n-0.000000 0.000000 16.849381\nY Co I\n4 4 2\ndirect\n0.000000 0.000000 0.104457 Y\n0.000000 0.000000 0.895543 Y\n0.000000 0.000000 0.604457 Y\n0.000000 0.000000 0.395543 Y\n0.333334 0.666667 0.501981 Co\n0.666668 0.333333 0.498019 Co\n0.666668 0.333333 0.001981 Co\n0.333334 0.666667 0.998019 Co\n0.333334 0.666667 0.250000 I\n0.666668 0.333333 0.750000 I\n",
"nsites": 10,
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"elements": [
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"Co",
"I"
],
"chemical_system": "Co-I-Y",
"density": 6.215251746157963,
"density_atomic": 0.04428616373464837,
"volume": 225.80415996105467,
"volume_molar": 13.598244354790273,
"formula_full": "Y4 Co4 I2",
"formula_reduced": "Y2Co2I",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.434985795,
"spacegroup": 194
},
{
"id": "jvasp-15638",
"created_at": "2022-09-04T14:35:59.358447Z",
"updated_at": "2022-09-04T14:35:59.358478Z",
"structure_string": "U1 Si2 Os2\n1.0\n3.899759 -0.000000 -1.531910\n-0.601768 3.853050 -1.531910\n-0.036879 -0.043086 5.635851\nU Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.625122 0.625122 0.250243 Si\n0.374877 0.374877 0.749756 Si\n0.750000 0.249999 0.500000 Os\n0.249999 0.749999 0.500000 Os\n",
"nsites": 5,
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"density": 13.310066724444221,
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"volume": 84.16931037365775,
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"formula_full": "U1 Si2 Os2",
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"spacegroup": 139
},
{
"id": "jvasp-88423",
"created_at": "2022-09-04T14:35:55.560782Z",
"updated_at": "2022-09-04T14:35:55.560810Z",
"structure_string": "Pb8 O4 F8\n1.0\n5.767839 -0.000000 0.000000\n-0.000000 8.229646 0.000000\n0.000000 0.000000 8.229646\nPb O F\n8 4 8\ndirect\n0.060532 0.250000 0.025250 Pb\n0.560532 0.025250 0.250000 Pb\n0.060532 0.250000 0.474750 Pb\n0.939468 0.750000 0.974750 Pb\n0.939468 0.750000 0.525251 Pb\n0.439468 0.525251 0.750000 Pb\n0.439468 0.974750 0.750000 Pb\n0.560532 0.474750 0.250000 Pb\n0.161934 0.750000 0.750000 O\n0.338066 0.250000 0.250000 O\n0.838066 0.250000 0.250000 O\n0.661934 0.750000 0.750000 O\n0.750000 0.039954 0.960046 F\n0.750000 0.039954 0.539955 F\n0.250000 0.539955 0.460046 F\n0.250000 0.539955 0.039954 F\n0.250000 0.960046 0.460046 F\n0.750000 0.460046 0.539955 F\n0.250000 0.960046 0.039954 F\n0.750000 0.460046 0.960046 F\n",
"nsites": 20,
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"density": 7.964289164932275,
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"volume": 390.6388546509038,
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"formula_full": "Pb8 O4 F8",
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"spacegroup": 137
},
{
"id": "jvasp-105902",
"created_at": "2022-09-04T14:35:58.341191Z",
"updated_at": "2022-09-04T14:35:58.341218Z",
"structure_string": "Pr4 In2 Au4\n1.0\n8.151768 0.000000 0.000000\n0.000000 8.151768 0.000000\n0.000000 0.000000 3.925306\nPr In Au\n4 2 4\ndirect\n0.672857 0.172857 0.500000 Pr\n0.327143 0.827143 0.500000 Pr\n0.172857 0.327143 0.500000 Pr\n0.827143 0.672857 0.500000 Pr\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.126834 0.626834 0.000000 Au\n0.873167 0.373166 0.000000 Au\n0.626834 0.873167 0.000000 Au\n0.373166 0.126834 0.000000 Au\n",
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"density": 10.065615254333759,
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"volume": 260.84177109324617,
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"formula_full": "Pr4 In2 Au4",
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