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{
"id": "jvasp-12090",
"created_at": "2022-09-04T14:37:04.412282Z",
"updated_at": "2022-09-04T14:37:04.412305Z",
"structure_string": "Nb2 Cr2 Se10\n1.0\n3.552150 0.000000 0.000000\n0.000000 8.291907 -4.067649\n0.000000 -0.071740 10.485808\nNb Cr Se\n2 2 10\ndirect\n0.750000 0.734959 0.637685 Nb\n0.250000 0.265041 0.362315 Nb\n0.250000 0.573961 0.897769 Cr\n0.750000 0.426039 0.102231 Cr\n0.750000 0.480964 0.363938 Se\n0.250000 0.638145 0.152117 Se\n0.250000 0.519036 0.636062 Se\n0.750000 0.163756 0.497448 Se\n0.250000 0.836244 0.502552 Se\n0.250000 0.977082 0.759056 Se\n0.250000 0.223028 0.084297 Se\n0.750000 0.022919 0.240944 Se\n0.750000 0.776972 0.915703 Se\n0.750000 0.361855 0.847883 Se\n",
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{
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"structure_string": "Nd4 Cd2 S8\n1.0\n7.430418 0.166407 -0.000000\n-2.319917 7.060933 -0.000001\n-2.555251 -3.613670 5.970838\nNd Cd S\n4 2 8\ndirect\n0.114315 0.750000 0.864315 Nd\n0.250000 0.614315 0.364315 Nd\n0.385686 0.250000 0.635686 Nd\n0.750000 0.885686 0.135686 Nd\n0.625000 0.375000 0.250000 Cd\n0.875001 0.125001 0.750000 Cd\n0.006557 0.879535 0.513165 S\n0.120465 0.133629 0.127022 S\n0.379535 0.506558 0.013165 S\n0.493443 0.006607 0.872978 S\n0.633629 0.620465 0.627023 S\n0.506607 0.993442 0.372978 S\n0.866371 0.493394 0.986836 S\n0.993394 0.366371 0.486836 S\n",
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"formula_full": "Nd4 Cd2 S8",
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{
"id": "jvasp-13353",
"created_at": "2022-09-04T14:36:56.666599Z",
"updated_at": "2022-09-04T14:36:56.666621Z",
"structure_string": "Ce2 Nd4 S8\n1.0\n7.420529 0.019941 0.000000\n-2.454710 7.002789 -0.000000\n-2.482910 -3.511365 6.047325\nCe Nd S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ce\n0.875000 0.125000 0.749999 Ce\n0.132977 0.750000 0.882976 Nd\n0.250000 0.632977 0.382977 Nd\n0.367023 0.250000 0.617023 Nd\n0.750000 0.867023 0.117023 Nd\n-0.000648 0.851292 0.501923 S\n0.997429 0.349369 0.498076 S\n0.148708 0.150632 0.148061 S\n0.351292 0.499353 0.001923 S\n0.650632 0.648709 0.648060 S\n0.500647 0.002571 0.851938 S\n0.502571 0.000648 0.351939 S\n0.849368 0.497430 0.998076 S\n",
"nsites": 14,
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"elements": [
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"density": 5.87958936233525,
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"volume": 314.541621069812,
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"formula_full": "Ce2 Nd4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-13355",
"created_at": "2022-09-04T14:36:57.502609Z",
"updated_at": "2022-09-04T14:36:57.502628Z",
"structure_string": "Ca2 Nd4 Te8\n1.0\n8.273805 0.047128 -0.000000\n-2.713503 7.816328 -0.000000\n-2.780151 -3.931728 6.728325\nCa Nd Te\n2 4 8\ndirect\n0.625001 0.375000 0.250000 Ca\n0.875001 0.125000 0.750001 Ca\n0.125446 0.750000 0.875446 Nd\n0.250001 0.625446 0.375446 Nd\n0.374555 0.250000 0.624555 Nd\n0.750001 0.874555 0.124555 Nd\n0.002320 0.857057 0.503049 Te\n-0.000728 0.354009 0.496952 Te\n0.497681 0.000729 0.854738 Te\n0.142943 0.145991 0.145262 Te\n0.357058 0.502320 0.003048 Te\n0.645992 0.642943 0.645263 Te\n0.500730 0.997681 0.354738 Te\n0.854010 0.499272 0.996952 Te\n",
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"volume": 435.98641482623736,
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"formula_full": "Ca2 Nd4 Te8",
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{
"id": "jvasp-59891",
"created_at": "2022-09-04T14:37:04.390002Z",
"updated_at": "2022-09-04T14:37:04.390020Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n7.068843 0.003592 0.006356\n-3.490085 6.147404 -0.005513\n-3.490871 -2.086657 5.782180\nMg Ti S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.500000 0.500001 Ti\n0.500000 0.500000 0.000001 Ti\n-0.000000 -0.000000 0.500000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.007277 0.252793 0.260095 S\n0.494803 0.745698 0.750901 S\n0.492725 0.252821 0.745507 S\n0.994800 0.743916 0.249115 S\n0.507274 0.747178 0.254494 S\n0.505196 0.254301 0.249100 S\n0.005199 0.256083 0.750886 S\n0.992723 0.747206 0.739906 S\n",
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"formula_full": "Mg2 Ti4 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-9730",
"created_at": "2022-09-04T14:36:50.535815Z",
"updated_at": "2022-09-04T14:36:50.535838Z",
"structure_string": "Mg4 Si2 O8\n1.0\n4.974202 -0.000000 2.871856\n1.658068 4.689722 2.871856\n0.000000 -0.000000 5.743713\nMg Si O\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000001 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.875000 0.875000 0.875001 Si\n0.125000 0.125000 0.125000 Si\n0.755474 0.755474 0.755475 O\n0.244526 0.244526 0.766421 O\n0.244526 0.766421 0.244526 O\n0.766421 0.244526 0.244527 O\n0.755474 0.233579 0.755474 O\n0.233579 0.755474 0.755474 O\n0.244526 0.244526 0.244526 O\n0.755474 0.755474 0.233580 O\n",
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"volume": 133.98718039754556,
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"formula_full": "Mg4 Si2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-13305",
"created_at": "2022-09-04T14:36:50.548954Z",
"updated_at": "2022-09-04T14:36:50.548965Z",
"structure_string": "Zn4 Pt2 O8\n1.0\n6.138705 0.032240 0.109225\n3.097273 5.364634 0.000000\n3.167840 1.747469 4.960625\nZn Pt O\n4 2 8\ndirect\n0.976224 0.023777 0.976224 Zn\n0.273776 0.226224 0.273776 Zn\n0.125000 0.624999 0.625000 Zn\n0.625001 0.625000 0.124999 Zn\n0.625000 0.125000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.392640 0.375492 0.392640 O\n0.392640 0.839229 0.392640 O\n0.398955 0.374192 0.852659 O\n0.852660 0.374192 0.398954 O\n0.397341 0.875807 0.851046 O\n0.857361 0.410771 0.857360 O\n0.851046 0.875807 0.397341 O\n0.857360 0.874508 0.857360 O\n",
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{
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"created_at": "2022-09-04T14:37:04.402404Z",
"updated_at": "2022-09-04T14:37:04.402430Z",
"structure_string": "Ga4 Hg2 O8\n1.0\n-0.000000 4.399395 4.399395\n4.399395 -0.000000 4.399395\n4.399395 4.399395 -0.000000\nGa Hg O\n4 2 8\ndirect\n0.500001 0.500001 0.000000 Ga\n0.500001 0.000000 0.500001 Ga\n0.000000 0.500001 0.500001 Ga\n0.500001 0.500001 0.500001 Ga\n0.125000 0.125000 0.125000 Hg\n0.875001 0.875001 0.875001 Hg\n0.270161 0.270161 0.270161 O\n0.689518 0.270161 0.270161 O\n0.729840 0.729840 0.310483 O\n0.729840 0.310483 0.729840 O\n0.270161 0.689518 0.270161 O\n0.270161 0.270161 0.689518 O\n0.310483 0.729840 0.729840 O\n0.729840 0.729840 0.729840 O\n",
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{
"id": "jvasp-59881",
"created_at": "2022-09-04T14:37:04.350260Z",
"updated_at": "2022-09-04T14:37:04.350286Z",
"structure_string": "Y2 Ti4 S8\n1.0\n6.701584 0.000000 -3.518416\n-1.847214 6.441974 -3.518416\n-0.306196 -0.406337 7.558298\nY Ti S\n2 4 8\ndirect\n0.375000 0.625000 0.749999 Y\n0.624999 0.375000 0.249999 Y\n0.000000 0.500001 0.000001 Ti\n0.000001 -0.000000 0.500000 Ti\n0.500000 -0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.763890 0.791038 0.527781 S\n0.763256 0.236110 0.972219 S\n0.208962 0.236110 0.972218 S\n0.236109 0.208961 0.472218 S\n0.236109 0.763256 0.472217 S\n0.236743 0.763890 0.027782 S\n0.763889 0.236742 0.527780 S\n0.791037 0.763890 0.027780 S\n",
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{
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"structure_string": "Ca2 N12\n1.0\n5.280845 0.000000 2.774878\n2.640422 5.528393 1.387439\n0.034258 0.000000 6.347204\nCa N\n2 12\ndirect\n0.625000 0.750000 0.750000 Ca\n0.375000 0.250000 0.250000 Ca\n0.834459 0.386937 0.497961 N\n0.219356 0.113063 0.002040 N\n0.001174 0.250000 0.997651 N\n0.748825 0.250000 0.502348 N\n0.998825 0.750000 0.002349 N\n0.251174 0.750000 0.497652 N\n0.332419 0.886937 0.502040 N\n0.221396 0.613062 0.997960 N\n0.780643 0.886937 0.997960 N\n0.165541 0.613062 0.502040 N\n0.667580 0.113063 0.497960 N\n0.778603 0.386937 0.002040 N\n",
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},
{
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"created_at": "2022-09-04T14:36:56.593402Z",
"updated_at": "2022-09-04T14:36:56.593421Z",
"structure_string": "Al4 Cd2 O8\n1.0\n5.976278 -0.000000 -0.000000\n2.988139 5.175608 0.000000\n2.988139 1.725202 4.879609\nAl Cd O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.395350 0.395350 0.395350 O\n0.395350 0.395350 0.813951 O\n0.395350 0.813951 0.395350 O\n0.813952 0.395350 0.395350 O\n0.436049 0.854650 0.854650 O\n0.854651 0.436048 0.854650 O\n0.854651 0.854650 0.436049 O\n0.854651 0.854650 0.854650 O\n",
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"formula_full": "Al4 Cd2 O8",
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},
{
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"created_at": "2022-09-04T14:37:04.185513Z",
"updated_at": "2022-09-04T14:37:04.185535Z",
"structure_string": "Fe4 Ni2 O8\n1.0\n5.031116 -0.056614 2.903440\n1.649982 4.666854 2.857853\n-0.001106 -0.056614 5.808794\nFe Ni O\n4 2 8\ndirect\n0.993782 0.006219 0.993781 Fe\n0.256217 0.243783 0.256217 Fe\n0.625000 0.125001 0.624999 Fe\n0.624999 0.625001 0.624999 Fe\n0.124999 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.392319 0.368849 0.392319 O\n0.393820 0.379065 0.848049 O\n0.392319 0.846512 0.392319 O\n0.848050 0.379065 0.393820 O\n0.401949 0.870936 0.856179 O\n0.857680 0.403489 0.857680 O\n0.856179 0.870936 0.401949 O\n0.857680 0.881152 0.857680 O\n",
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}
]
}