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{
"id": "jvasp-91678",
"created_at": "2022-09-04T14:35:57.981257Z",
"updated_at": "2022-09-04T14:35:57.981277Z",
"structure_string": "Sn2 Pb2 S4\n1.0\n0.000000 3.180053 0.000000\n0.000000 0.000000 3.841111\n19.046626 0.000000 0.000000\nSn Pb S\n2 2 4\ndirect\n0.500000 0.000218 0.412612 Sn\n0.500000 -0.000218 0.912612 Sn\n0.500000 0.500554 0.584744 Pb\n0.500000 0.499445 0.084744 Pb\n0.500000 0.500205 0.325520 S\n0.500000 0.499795 0.825520 S\n0.500000 0.000536 0.677624 S\n0.500000 -0.000536 0.177624 S\n",
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{
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"structure_string": "Sn1 Pb1 S2\n1.0\n4.007153 -0.000629 6.045707\n1.821201 3.569384 6.045707\n-0.001027 -0.000629 7.253126\nSn Pb S\n1 1 2\ndirect\n0.500000 0.499999 0.500002 Sn\n0.000000 0.000000 0.000000 Pb\n0.247560 0.247560 0.247561 S\n0.752439 0.752438 0.752442 S\n",
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{
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"structure_string": "Sn2 Pb2 S4\n1.0\n4.124458 0.000000 0.000000\n0.000000 4.333286 0.000000\n0.000000 0.000000 11.630510\nSn Pb S\n2 2 4\ndirect\n0.500000 0.381892 0.373543 Sn\n0.500000 0.618109 0.873543 Sn\n-0.000000 0.127419 0.617048 Pb\n-0.000000 0.872582 0.117048 Pb\n-0.000000 0.215881 0.858371 S\n-0.000000 0.784120 0.358371 S\n0.500000 0.311956 0.151039 S\n0.500000 0.688045 0.651039 S\n",
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{
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"created_at": "2022-09-04T14:38:48.776494Z",
"updated_at": "2022-09-04T14:38:48.776514Z",
"structure_string": "Sn1 Te1 Pb4 S4\n1.0\n4.287780 0.014184 17.171311\n2.123450 3.725080 17.171311\n0.024319 0.014184 17.698542\nSn Te Pb S\n1 1 4 4\ndirect\n0.594411 0.594409 0.594411 Sn\n0.298321 0.298320 0.298321 Te\n0.004546 0.004546 0.004546 Pb\n0.402434 0.402432 0.402433 Pb\n0.800438 0.800435 0.800437 Pb\n0.198373 0.198372 0.198373 Pb\n0.703195 0.703193 0.703194 S\n0.101288 0.101288 0.101288 S\n0.499406 0.499405 0.499406 S\n0.897591 0.897588 0.897590 S\n",
"nsites": 10,
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"elements": [
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"density": 7.134619583185732,
"density_atomic": 0.03570446613580615,
"volume": 280.0770066681244,
"volume_molar": 16.866631577949036,
"formula_full": "Sn1 Te1 Pb4 S4",
"formula_reduced": "SnTe(PbS)4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 1.1291472746666666,
"spacegroup": 160
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{
"id": "jvasp-101111",
"created_at": "2022-09-04T14:36:37.601899Z",
"updated_at": "2022-09-04T14:36:37.601928Z",
"structure_string": "Sr1 Pb3 S4\n1.0\n4.209426 0.006130 13.442073\n2.060603 3.670589 13.442073\n0.010453 0.006130 14.085755\nSr Pb S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.249706 0.249706 0.249706 Pb\n0.499999 0.500000 0.500000 Pb\n0.750293 0.750294 0.750294 Pb\n0.125165 0.125165 0.125165 S\n0.374486 0.374487 0.374487 S\n0.625513 0.625513 0.625513 S\n0.874834 0.874835 0.874835 S\n",
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"elements": [
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"density": 6.4154049185443585,
"density_atomic": 0.03690545108202867,
"volume": 216.7701454784724,
"volume_molar": 16.31775410796298,
"formula_full": "Sr1 Pb3 S4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 166
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{
"id": "jvasp-105403",
"created_at": "2022-09-04T14:37:01.981316Z",
"updated_at": "2022-09-04T14:37:01.981336Z",
"structure_string": "Sr3 Pb1 S4\n1.0\n4.259850 -0.000000 0.000000\n0.000000 6.013365 0.000000\n-0.000000 -0.000000 8.523382\nSr Pb S\n3 1 4\ndirect\n0.500000 0.500000 0.248677 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.751322 Sr\n0.000000 0.000000 0.000000 Pb\n-0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.747270 S\n-0.000000 0.500000 -0.000000 S\n0.500000 0.000000 0.252730 S\n",
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"density": 4.55049658057118,
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"volume": 218.33523369078173,
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"formula_full": "Sr3 Pb1 S4",
"formula_reduced": "Sr3PbS4",
"formula_anonymous": "AB3C4",
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"spacegroup": 47
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{
"id": "jvasp-23478",
"created_at": "2022-09-04T14:37:31.672969Z",
"updated_at": "2022-09-04T14:37:31.672988Z",
"structure_string": "Ta6 Pb2 S12\n1.0\n2.908751 -5.038103 -0.000000\n2.908751 5.038103 -0.000000\n-0.000000 -0.000000 14.965326\nTa Pb S\n6 2 12\ndirect\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.250000 Ta\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.662701 0.662701 0.854396 S\n0.662701 0.000000 0.354396 S\n0.337299 0.337299 0.354396 S\n0.337299 0.337299 0.145605 S\n0.000000 0.662701 0.145605 S\n0.662701 0.662701 0.645605 S\n0.662701 0.000000 0.145605 S\n0.337299 0.000000 0.645605 S\n0.000000 0.337299 0.854396 S\n0.000000 0.337299 0.645605 S\n0.337299 0.000000 0.854396 S\n0.000000 0.662701 0.354396 S\n",
"nsites": 20,
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"elements": [
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"density": 7.13575791279533,
"density_atomic": 0.04559741585093213,
"volume": 438.6213478716502,
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"formula_full": "Ta6 Pb2 S12",
"formula_reduced": "Ta3PbS6",
"formula_anonymous": "AB3C6",
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"spacegroup": 193
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{
"id": "jvasp-17913",
"created_at": "2022-09-04T14:38:13.730213Z",
"updated_at": "2022-09-04T14:38:13.730225Z",
"structure_string": "Ta2 Pb2 S4\n1.0\n1.686069 -2.920358 0.000000\n1.686069 2.920358 -0.000000\n-0.000000 -0.000000 18.002431\nTa Pb S\n2 2 4\ndirect\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.250000 Ta\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.163844 S\n0.000000 0.000000 0.663844 S\n0.000000 0.000000 0.336156 S\n0.000000 0.000000 0.836156 S\n",
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"density_atomic": 0.04512501911506579,
"volume": 177.28524346107272,
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"formula_full": "Ta2 Pb2 S4",
"formula_reduced": "TaPbS2",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-53578",
"created_at": "2022-09-04T14:36:46.308018Z",
"updated_at": "2022-09-04T14:36:46.308051Z",
"structure_string": "Tb4 Pb2 S8\n1.0\n6.957101 -0.012538 -2.452029\n-3.489409 6.018758 -2.452029\n0.007239 0.012538 7.376562\nTb Pb S\n4 2 8\ndirect\n0.118796 0.750001 0.868795 Tb\n0.250000 0.618796 0.368795 Tb\n0.381205 0.250000 0.631205 Tb\n0.750000 0.881205 0.131205 Tb\n0.625000 0.375000 0.250000 Pb\n0.875000 0.125000 0.750000 Pb\n0.013378 0.861485 0.496207 S\n0.138515 0.134723 0.151893 S\n0.361485 0.513378 0.996207 S\n0.634723 0.638516 0.651893 S\n0.486622 0.982830 0.848107 S\n0.482830 0.986623 0.348107 S\n0.865277 0.517170 0.003792 S\n0.017170 0.365278 0.503793 S\n",
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"elements": [
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"formula_full": "Tb4 Pb2 S8",
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{
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"created_at": "2022-09-04T14:36:47.398607Z",
"updated_at": "2022-09-04T14:36:47.398632Z",
"structure_string": "Te1 Pb2 S1\n1.0\n4.237238 -0.000919 6.388179\n1.925350 3.774548 6.388179\n-0.001501 -0.000919 7.665704\nTe Pb S\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Te\n0.258551 0.258551 0.258550 Pb\n0.741450 0.741449 0.741449 Pb\n0.000000 0.000000 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:35:59.337225Z",
"updated_at": "2022-09-04T14:35:59.337249Z",
"structure_string": "Te1 Pb2 S1\n1.0\n4.454312 0.000000 -0.000000\n0.000000 4.454312 0.000000\n0.000000 -0.000000 6.302159\nTe Pb S\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 S\n",
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{
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"structure_string": "Y1 Pb1 S1\n1.0\n3.604433 0.000000 0.000000\n-0.000000 3.604433 0.000000\n-0.000000 0.000000 8.032717\nY Pb S\n1 1 1\ndirect\n0.000000 0.000000 0.701808 Y\n0.000000 0.000000 0.312340 Pb\n0.000000 0.000000 0.002089 S\n",
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}