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{
"id": "jvasp-10176",
"created_at": "2022-09-04T14:37:18.815163Z",
"updated_at": "2022-09-04T14:37:18.815189Z",
"structure_string": "Ba6 Si2 O10\n1.0\n6.450507 0.000000 -3.519085\n-1.919843 6.158184 -3.519085\n0.016718 0.022723 7.702096\nBa Si O\n6 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.181473 0.681472 -0.000001 Ba\n0.318528 0.181472 -0.000000 Ba\n0.681473 0.818527 -0.000001 Ba\n0.818528 0.318527 -0.000001 Ba\n0.750001 0.749999 0.499999 Ba\n0.250000 0.749999 0.499999 Si\n0.750001 0.250000 0.500000 Si\n0.500000 0.500000 -0.000001 O\n0.209952 0.709951 0.675101 O\n0.709952 0.465150 0.675101 O\n0.965151 0.209951 0.675101 O\n0.290049 0.534849 0.324898 O\n0.034850 0.790048 0.324898 O\n0.790049 0.290048 0.324898 O\n0.534850 0.034849 0.324898 O\n0.465151 0.965149 0.675101 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Ca1 Ag1 N1\n1.0\n4.102386 0.000056 0.000000\n-2.051144 3.552832 0.000000\n-0.000000 -0.000000 4.185343\nCa Ag N\n1 1 1\ndirect\n0.000008 0.000036 0.500000 Ca\n0.666671 0.333392 -0.000000 Ag\n0.666674 0.333373 0.500000 N\n",
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{
"id": "jvasp-101758",
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"updated_at": "2022-09-04T14:36:56.364968Z",
"structure_string": "Sr1 Pb2 N2\n1.0\n3.606565 -0.000000 -0.000001\n-1.803282 3.123377 -0.000000\n0.000000 0.000000 9.307627\nSr Pb N\n1 2 2\ndirect\n-0.000000 -0.000000 0.500000 Sr\n0.666666 0.333334 0.188033 Pb\n0.333334 0.666667 0.811968 Pb\n0.666666 0.333334 0.673592 N\n0.333334 0.666667 0.326408 N\n",
"nsites": 5,
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"density": 8.394506940851882,
"density_atomic": 0.04768841211334703,
"volume": 104.84727375941712,
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"formula_full": "Sr1 Pb2 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-101757",
"created_at": "2022-09-04T14:36:39.099712Z",
"updated_at": "2022-09-04T14:36:39.099721Z",
"structure_string": "Ba2 Fe1 N2\n1.0\n3.933283 0.000000 -1.207391\n-0.371292 3.914924 -1.209546\n-0.000718 0.003199 7.008027\nBa Fe N\n2 1 2\ndirect\n0.861362 0.861361 0.222723 Ba\n0.138638 0.138638 0.777277 Ba\n0.500000 0.500000 0.500000 Fe\n0.366805 0.366805 0.233610 N\n0.633194 0.633194 0.766390 N\n",
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"formula_full": "Ba2 Fe1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-101756",
"created_at": "2022-09-04T14:36:38.783223Z",
"updated_at": "2022-09-04T14:36:38.783246Z",
"structure_string": "Ba1 Sr2 N2\n1.0\n4.277754 -0.000933 -0.001660\n-2.139716 3.630572 0.023018\n0.000634 0.054708 7.465447\nBa Sr N\n1 2 2\ndirect\n0.046776 -0.001022 0.500003 Ba\n0.659672 0.334756 0.148515 Sr\n0.325119 0.665583 0.851510 Sr\n0.654377 0.340935 0.754211 N\n0.314111 0.659750 0.245763 N\n",
"nsites": 5,
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"volume": 115.92347975018588,
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"formula_full": "Ba1 Sr2 N2",
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"spacegroup": 5
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{
"id": "jvasp-101755",
"created_at": "2022-09-04T14:36:36.389865Z",
"updated_at": "2022-09-04T14:36:36.389892Z",
"structure_string": "Si2 Sn2 N4\n1.0\n4.389389 0.000000 2.335809\n1.533058 4.449958 2.411233\n0.002014 -0.000093 5.288330\nSi Sn N\n2 2 4\ndirect\n0.620143 0.879475 0.879475 Si\n0.879094 0.120526 0.120525 Si\n0.178609 0.369720 0.369719 Sn\n0.418047 0.630282 0.630280 Sn\n0.935036 0.909674 0.909672 N\n0.254383 0.090327 0.090327 N\n0.627345 0.500000 -0.000000 N\n0.627343 0.000000 0.500000 N\n",
"nsites": 8,
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"density_atomic": 0.07746343328341003,
"volume": 103.27453433068169,
"volume_molar": 7.774172283285219,
"formula_full": "Si2 Sn2 N4",
"formula_reduced": "SiSnN2",
"formula_anonymous": "ABC2",
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"spacegroup": 46
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{
"id": "jvasp-101754",
"created_at": "2022-09-04T14:36:36.162913Z",
"updated_at": "2022-09-04T14:36:36.162932Z",
"structure_string": "Mg2 In2 S6\n1.0\n6.535558 0.031942 1.661808\n-3.904917 5.240818 1.661808\n-0.009381 -0.018802 6.458848\nMg In S\n2 2 6\ndirect\n0.670589 0.329410 0.000000 Mg\n0.329410 0.670590 0.000000 Mg\n0.835541 0.835541 0.349626 In\n0.164459 0.164459 0.650375 In\n0.514602 0.873059 0.262901 S\n0.485398 0.126942 0.737100 S\n0.126942 0.485398 0.737100 S\n0.873058 0.514602 0.262901 S\n0.751057 0.751058 0.774920 S\n0.248943 0.248943 0.225081 S\n",
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"elements": [
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"density": 3.5133595001189044,
"density_atomic": 0.04495607105599873,
"volume": 222.43936725573013,
"volume_molar": 13.39561180179342,
"formula_full": "Mg2 In2 S6",
"formula_reduced": "MgInS3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-101753",
"created_at": "2022-09-04T14:36:36.821153Z",
"updated_at": "2022-09-04T14:36:36.821164Z",
"structure_string": "Cr2 Ag1 S4\n1.0\n6.464654 -0.020542 2.838335\n5.541618 3.329061 2.838335\n0.025751 0.007096 5.918457\nCr Ag S\n2 1 4\ndirect\n0.757579 0.757580 0.225188 Cr\n0.242419 0.242421 0.774814 Cr\n0.499999 0.500001 0.500001 Ag\n0.363421 0.363424 0.973902 S\n0.636577 0.636578 0.026100 S\n0.849117 0.849120 0.489341 S\n0.150881 0.150882 0.510661 S\n",
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"density": 4.419869513726404,
"density_atomic": 0.054780464368453095,
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"formula_full": "Cr2 Ag1 S4",
"formula_reduced": "Cr2AgS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-101752",
"created_at": "2022-09-04T14:36:49.166420Z",
"updated_at": "2022-09-04T14:36:49.166450Z",
"structure_string": "Ag2 Bi1 Sb1 Te4\n1.0\n5.648529 0.013516 -5.028764\n-1.127922 5.534785 -5.028764\n-0.011013 -0.013516 7.562686\nAg Bi Sb Te\n2 1 1 4\ndirect\n0.500000 0.500001 0.000001 Ag\n0.250001 0.750000 0.500001 Ag\n0.000000 0.000000 0.000000 Bi\n0.750001 0.250000 0.500001 Sb\n0.002484 0.502483 0.500001 Te\n0.743191 0.743192 0.000002 Te\n0.497518 0.997518 0.500002 Te\n0.256810 0.256810 0.000001 Te\n",
"nsites": 8,
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],
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"density_atomic": 0.03392933644056193,
"volume": 235.78415728862117,
"volume_molar": 17.74906730212571,
"formula_full": "Ag2 Bi1 Sb1 Te4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-101751",
"created_at": "2022-09-04T14:36:35.721283Z",
"updated_at": "2022-09-04T14:36:35.721314Z",
"structure_string": "Ag3 Ge1\n1.0\n2.962954 0.000000 0.000000\n-1.481478 2.565993 0.000000\n-0.000000 0.000000 9.463014\nAg Ge\n3 1\ndirect\n0.333332 0.666666 -0.000000 Ag\n0.666665 0.333333 0.751425 Ag\n0.666665 0.333333 0.248575 Ag\n0.333332 0.666666 0.500000 Ge\n",
"nsites": 4,
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"density": 9.145397680971778,
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{
"id": "jvasp-101750",
"created_at": "2022-09-04T14:36:35.506737Z",
"updated_at": "2022-09-04T14:36:35.506761Z",
"structure_string": "Ag1 Pd2 Au1\n1.0\n2.831976 0.006022 9.037514\n1.387851 2.468602 9.037514\n0.010269 0.006022 9.470831\nAg Pd Au\n1 2 1\ndirect\n0.997857 0.997852 0.997853 Ag\n0.501837 0.501835 0.501835 Pd\n0.248803 0.248802 0.248802 Pd\n0.751509 0.751506 0.751507 Au\n",
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"spacegroup": 160
},
{
"id": "jvasp-10175",
"created_at": "2022-09-04T14:37:18.768128Z",
"updated_at": "2022-09-04T14:37:18.768153Z",
"structure_string": "Cd2 Ge4 O10\n1.0\n5.394610 -0.073318 0.043379\n-1.613095 5.389770 -0.011519\n-1.485566 -2.374064 6.412585\nCd Ge O\n2 4 10\ndirect\n0.658908 0.308525 0.768346 Cd\n0.341090 0.691476 0.231655 Cd\n0.686821 0.319489 0.250903 Ge\n0.313177 0.680511 0.749098 Ge\n-0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.290185 0.872134 0.586043 O\n0.709814 0.127866 0.413957 O\n0.619332 0.783523 0.956154 O\n0.380667 0.216477 0.043846 O\n0.057004 0.673485 0.877033 O\n0.942995 0.326515 0.122967 O\n0.089219 0.945173 0.251437 O\n0.910780 0.054828 0.748564 O\n0.718659 0.644030 0.398918 O\n0.281340 0.355970 0.601083 O\n",
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}