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{
"id": "jvasp-56446",
"created_at": "2022-09-04T14:37:28.671458Z",
"updated_at": "2022-09-04T14:37:28.671479Z",
"structure_string": "Ba1 Zn2 As2\n1.0\n3.991188 0.000000 -1.158880\n-0.336492 3.976979 -1.158880\n-0.011189 -0.012176 7.413744\nBa Zn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.635609 0.635608 0.271215 As\n0.364392 0.364391 0.728784 As\n",
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{
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"structure_string": "Tm1 Si2 Pd2\n1.0\n3.865444 -0.000000 -1.480703\n-0.567201 3.823603 -1.480703\n-0.007126 -0.008261 5.767207\nTm Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.384009 0.384010 0.768020 Si\n0.615989 0.615990 0.231981 Si\n0.749999 0.250000 0.500000 Pd\n0.249999 0.750000 0.500000 Pd\n",
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"elements": [
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"formula_full": "Tm1 Si2 Pd2",
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},
{
"id": "jvasp-24633",
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"updated_at": "2022-09-04T14:37:12.288498Z",
"structure_string": "Bi4 S2 O4\n1.0\n3.869784 0.000000 0.000000\n0.000000 3.881372 0.000000\n0.000000 -0.000000 12.097199\nBi S O\n4 2 4\ndirect\n0.499999 0.452066 0.856875 Bi\n0.499999 0.547934 0.143126 Bi\n0.000000 0.952065 0.643126 Bi\n0.000000 0.047934 0.356874 Bi\n0.000000 0.000000 0.000000 S\n0.499999 0.500000 0.500000 S\n0.000000 0.464114 0.749683 O\n0.000000 0.535886 0.250317 O\n0.499999 0.964113 0.750317 O\n0.499999 0.035886 0.249683 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-O-S",
"density": 8.81031584558745,
"density_atomic": 0.05503553364342961,
"volume": 181.7007910705313,
"volume_molar": 10.942277400300906,
"formula_full": "Bi4 S2 O4",
"formula_reduced": "Bi2SO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.5921791199999995,
"spacegroup": 58
},
{
"id": "jvasp-8342",
"created_at": "2022-09-04T14:37:07.066892Z",
"updated_at": "2022-09-04T14:37:07.066914Z",
"structure_string": "Mn2 Zn1 N2\n1.0\n3.605723 0.000000 0.000000\n0.000000 3.605620 0.000000\n0.000000 0.000000 4.973881\nMn Zn N\n2 1 2\ndirect\n0.500000 0.500000 0.003484 Mn\n0.500000 0.500000 0.496520 Mn\n0.000000 0.000000 0.749995 Zn\n0.000000 0.500000 0.495587 N\n0.500000 0.000000 0.004414 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
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],
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"density": 5.22054141737628,
"density_atomic": 0.07732186124381558,
"volume": 64.66476517208662,
"volume_molar": 7.788406361573025,
"formula_full": "Mn2 Zn1 N2",
"formula_reduced": "Mn2ZnN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.729904276551723,
"spacegroup": 115
},
{
"id": "jvasp-56793",
"created_at": "2022-09-04T14:37:27.822596Z",
"updated_at": "2022-09-04T14:37:27.822623Z",
"structure_string": "Sm1 Si2 Os2\n1.0\n3.930048 0.000000 -1.530579\n-0.596092 3.884578 -1.530579\n-0.032125 -0.037431 5.728368\nSm Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.369908 0.369907 0.739813 Si\n0.630094 0.630093 0.260188 Si\n0.750001 0.250000 0.500000 Os\n0.250001 0.750000 0.500000 Os\n",
"nsites": 5,
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"elements": [
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],
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"density": 11.203403553375663,
"density_atomic": 0.05746976803122031,
"volume": 87.00226521331638,
"volume_molar": 10.478797751068853,
"formula_full": "Sm1 Si2 Os2",
"formula_reduced": "Sm(SiOs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.065757215,
"spacegroup": 139
},
{
"id": "jvasp-8334",
"created_at": "2022-09-04T14:37:06.124322Z",
"updated_at": "2022-09-04T14:37:06.124340Z",
"structure_string": "Ca1 Co2 N2\n1.0\n3.456335 0.000000 0.000000\n0.000000 3.456324 0.000000\n0.000000 0.000000 5.987940\nCa Co N\n1 2 2\ndirect\n0.000000 0.000000 0.250011 Ca\n0.499999 0.499999 0.948686 Co\n0.499999 0.499999 0.551307 Co\n0.499999 0.000000 0.534475 N\n0.000000 0.499999 0.965523 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.316738666836147,
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"volume": 71.53321033907278,
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"formula_full": "Ca1 Co2 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 115
},
{
"id": "jvasp-101246",
"created_at": "2022-09-04T14:37:12.321313Z",
"updated_at": "2022-09-04T14:37:12.321346Z",
"structure_string": "Sr2 Co1 N2\n1.0\n3.662660 0.000000 -1.090516\n-0.324794 3.648127 -1.090869\n0.013442 0.015342 6.741197\nSr Co N\n2 1 2\ndirect\n0.854941 0.854941 0.209880 Sr\n0.145060 0.145060 0.790120 Sr\n0.500000 0.500000 0.500000 Co\n0.359674 0.359674 0.219347 N\n0.640327 0.640326 0.780652 N\n",
"nsites": 5,
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"elements": [
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"Co",
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],
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"density": 4.826994518303356,
"density_atomic": 0.055435405549655904,
"volume": 90.19506487638631,
"volume_molar": 10.863347530858608,
"formula_full": "Sr2 Co1 N2",
"formula_reduced": "Sr2CoN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-34290",
"created_at": "2022-09-04T14:37:12.838634Z",
"updated_at": "2022-09-04T14:37:12.838661Z",
"structure_string": "Zr2 S1 N2\n1.0\n1.814621 -3.143017 0.000000\n1.814621 3.143017 -0.000000\n0.000000 -0.000000 6.453784\nZr S N\n2 1 2\ndirect\n0.666667 0.333332 0.294991 Zr\n0.333332 0.666667 0.705008 Zr\n0.000000 0.000000 0.000000 S\n0.333332 0.666667 0.365066 N\n0.666667 0.333332 0.634934 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.470550525340306,
"density_atomic": 0.06791925602671742,
"volume": 73.61682522012828,
"volume_molar": 8.866617675598608,
"formula_full": "Zr2 S1 N2",
"formula_reduced": "Zr2SN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.0565411000000005,
"spacegroup": 164
},
{
"id": "jvasp-8504",
"created_at": "2022-09-04T14:37:06.494298Z",
"updated_at": "2022-09-04T14:37:06.494308Z",
"structure_string": "Th1 Ge2 Pt2\n1.0\n4.147361 0.000000 -1.659185\n-0.663770 4.093899 -1.659185\n-0.063576 -0.074714 5.854124\nTh Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.625928 0.625929 0.251856 Ge\n0.374071 0.374072 0.748142 Ge\n0.250000 0.750001 0.499999 Pt\n0.749999 0.250001 0.499999 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density": 12.95581882307966,
"density_atomic": 0.05082943437474676,
"volume": 98.36820065981524,
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"formula_full": "Th1 Ge2 Pt2",
"formula_reduced": "Th(GePt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.01876006,
"spacegroup": 139
},
{
"id": "jvasp-57025",
"created_at": "2022-09-04T14:37:07.335612Z",
"updated_at": "2022-09-04T14:37:07.335628Z",
"structure_string": "Ce1 Co2 As2\n1.0\n3.758056 0.000000 -1.377869\n-0.505188 3.723945 -1.377869\n0.030824 0.035289 5.897945\nCe Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.750001 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.366392 0.366393 0.732785 As\n0.633608 0.633608 0.267214 As\n",
"nsites": 5,
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"density": 8.16841347386248,
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"volume": 82.90598005612118,
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"formula_full": "Ce1 Co2 As2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 2.7114581600000003,
"spacegroup": 139
},
{
"id": "jvasp-7922",
"created_at": "2022-09-04T14:37:06.141064Z",
"updated_at": "2022-09-04T14:37:06.141083Z",
"structure_string": "Ba1 Mn2 P2\n1.0\n3.659108 -0.000000 -1.081229\n-0.319492 3.645134 -1.081229\n0.070715 0.077184 6.971531\nBa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.653010 0.653009 0.306020 P\n0.346989 0.346989 0.693980 P\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.484779813543436,
"density_atomic": 0.05342075122998077,
"volume": 93.59658718527908,
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"formula_full": "Ba1 Mn2 P2",
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"spacegroup": 139
},
{
"id": "jvasp-17961",
"created_at": "2022-09-04T14:37:27.101037Z",
"updated_at": "2022-09-04T14:37:27.101066Z",
"structure_string": "Dy1 Ge2 Ru2\n1.0\n3.962640 0.000000 -1.564539\n-0.617715 3.914198 -1.564539\n-0.010803 -0.012641 5.773164\nDy Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.629478 0.629479 0.258956 Ge\n0.370522 0.370522 0.741044 Ge\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750001 0.500000 Ru\n",
"nsites": 5,
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],
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"density": 9.472633076181621,
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"volume": 89.38824865598934,
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"formula_full": "Dy1 Ge2 Ru2",
"formula_reduced": "Dy(GeRu)2",
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}
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}