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{
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{
"id": "jvasp-120555",
"created_at": "2022-09-04T14:38:45.591550Z",
"updated_at": "2022-09-04T14:38:45.591577Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n5.862843 -0.000000 0.000000\n0.000000 6.826013 0.000000\n0.000000 -0.000000 12.325099\nTi Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.250000 0.250000 Ti\n0.500000 0.750000 0.750000 Ti\n0.500000 0.750000 0.250000 Ti\n0.500000 0.250000 0.750000 Ti\n0.998150 0.000000 0.247059 Cr\n0.998150 0.000000 0.752941 Cr\n0.001849 0.500000 0.252941 Cr\n0.001849 0.500000 0.747059 Cr\n0.967038 0.500000 -0.000000 Cu\n0.032961 0.000000 0.500000 Cu\n0.639895 0.500000 0.500000 Cu\n0.360105 0.000000 -0.000000 Cu\n0.327198 0.000000 0.636366 S\n0.327198 0.000000 0.363634 S\n0.334967 0.500000 0.635320 S\n0.334967 0.500000 0.364680 S\n0.665032 0.000000 0.864680 S\n0.665032 0.000000 0.135320 S\n0.838921 0.252568 0.634437 S\n0.838921 0.747431 0.634437 S\n0.161079 0.752568 0.865563 S\n0.161079 0.247431 0.134437 S\n0.161079 0.247431 0.865563 S\n0.161079 0.752568 0.134437 S\n0.672802 0.500000 0.136366 S\n0.838921 0.252568 0.365563 S\n0.838921 0.747431 0.365563 S\n0.672802 0.500000 0.863634 S\n",
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{
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"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n6.132203 -0.005760 -3.417736\n-2.030634 5.691327 -3.573539\n0.008518 0.005760 7.020310\nTi Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.624446 0.874446 0.750000 Cu\n0.375555 0.125555 0.250000 Cu\n0.233482 0.743309 0.490173 S\n0.753137 0.743309 0.009827 S\n0.754404 0.737343 0.482939 S\n0.754404 0.271464 0.017061 S\n0.766519 0.256691 0.509827 S\n0.246864 0.256691 0.990172 S\n0.245596 0.262657 0.517061 S\n0.245597 0.728536 0.982939 S\n",
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"volume_molar": 10.549989765068391,
"formula_full": "Ti2 Cr2 Cu2 S8",
"formula_reduced": "TiCrCuS4",
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"spacegroup": 74
},
{
"id": "jvasp-111768",
"created_at": "2022-09-04T14:38:41.304875Z",
"updated_at": "2022-09-04T14:38:41.304901Z",
"structure_string": "Ti2 Cr2 Cu2 Se8\n1.0\n6.484385 0.003509 -3.597087\n-2.130689 5.999020 -3.802397\n0.004950 -0.003509 7.415273\nTi Cr Cu Se\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Cr\n0.623847 0.873846 0.749999 Cu\n0.376154 0.126153 0.250000 Cu\n0.233519 0.743279 0.490239 Se\n0.753039 0.743279 0.009760 Se\n0.755313 0.739422 0.484108 Se\n0.755313 0.271204 0.015891 Se\n0.766482 0.256721 0.509760 Se\n0.246961 0.256721 0.990239 Se\n0.244688 0.260578 0.515891 Se\n0.244687 0.728796 0.984108 Se\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Ti2 Cr2 Cu2 Se8",
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"spacegroup": 74
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{
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"created_at": "2022-09-04T14:36:18.137551Z",
"updated_at": "2022-09-04T14:36:18.137586Z",
"structure_string": "Ti2 Cu2 Ge2 As2\n1.0\n3.644037 -0.000000 -0.000000\n-0.000000 3.644037 -0.000000\n-0.000000 0.000000 9.378622\nTi Cu Ge As\n2 2 2 2\ndirect\n0.750001 0.750001 0.778484 Ti\n0.250000 0.250000 0.221516 Ti\n0.250000 0.750001 0.500000 Cu\n0.750001 0.250000 0.500000 Cu\n0.250000 0.750001 0.000000 Ge\n0.750001 0.250000 0.000000 Ge\n0.750001 0.750001 0.311471 As\n0.250000 0.250000 0.688529 As\n",
"nsites": 8,
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"density": 6.906081129367353,
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"volume": 124.53877459632537,
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"formula_full": "Ti2 Cu2 Ge2 As2",
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"spacegroup": 129
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{
"id": "jvasp-104914",
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"updated_at": "2022-09-04T14:38:42.564666Z",
"structure_string": "Ti1 Cu2 Ni1 O4\n1.0\n2.973515 0.024331 11.334278\n1.482512 2.577701 11.334278\n0.041668 0.024331 11.717760\nTi Cu Ni O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.752507 0.752503 0.752504 Cu\n0.247496 0.247495 0.247495 Cu\n0.500001 0.499999 0.500000 Ni\n0.195118 0.195117 0.195118 O\n0.698358 0.698355 0.698356 O\n0.804884 0.804881 0.804882 O\n0.301645 0.301643 0.301644 O\n",
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"density_atomic": 0.09114220790125416,
"volume": 87.77491992148586,
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"formula_full": "Ti1 Cu2 Ni1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 166
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{
"id": "jvasp-90856",
"created_at": "2022-09-04T14:35:40.753497Z",
"updated_at": "2022-09-04T14:35:40.753520Z",
"structure_string": "Ti2 Cu2 Si2 As2\n1.0\n3.566933 0.000000 -0.000000\n0.000000 3.566933 -0.000000\n-0.000000 -0.000000 9.397075\nTi Cu Si As\n2 2 2 2\ndirect\n0.749999 0.749999 0.784936 Ti\n0.250000 0.250000 0.215065 Ti\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.250000 0.749999 0.000000 Si\n0.749999 0.250000 0.000000 Si\n0.749999 0.749999 0.307487 As\n0.250000 0.250000 0.692513 As\n",
"nsites": 8,
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"elements": [
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"formula_full": "Ti2 Cu2 Si2 As2",
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"spacegroup": 129
},
{
"id": "jvasp-50036",
"created_at": "2022-09-04T14:37:34.982790Z",
"updated_at": "2022-09-04T14:37:34.982801Z",
"structure_string": "Ti2 Cu3 Te3 O16\n1.0\n5.950925 -0.005632 0.003212\n-2.970188 5.593728 0.030821\n-0.006140 -0.529569 9.087187\nTi Cu Te O\n2 3 3 16\ndirect\n0.361523 0.723069 0.466137 Ti\n0.696032 0.392046 0.008007 Ti\n0.676493 0.853921 0.193271 Cu\n0.177531 0.853940 0.193254 Cu\n0.815769 0.631605 0.703164 Cu\n0.178814 0.357564 0.220579 Te\n0.818760 0.136755 0.717839 Te\n0.317961 0.136737 0.717832 Te\n0.867993 0.243295 0.095750 O\n0.614605 0.229270 0.587251 O\n0.503790 0.444436 0.822338 O\n0.940633 0.444454 0.822336 O\n0.130166 0.260393 0.599617 O\n0.845923 0.691787 0.084353 O\n0.043691 0.506167 0.366412 O\n0.017695 0.035297 0.291750 O\n0.160667 0.823382 0.614837 O\n0.012765 0.025516 0.841534 O\n0.516312 0.032613 0.850072 O\n0.328073 0.656073 0.109460 O\n0.474453 0.948822 0.332861 O\n0.662673 0.823387 0.614853 O\n0.462501 0.506169 0.366448 O\n0.375362 0.243302 0.095768 O\n",
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],
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{
"id": "jvasp-57577",
"created_at": "2022-09-04T14:36:34.902310Z",
"updated_at": "2022-09-04T14:36:34.902342Z",
"structure_string": "Ti1 Fe1 Bi2 O6\n1.0\n5.652234 -0.000286 -0.002948\n-2.825352 4.895353 0.002848\n-2.823612 -1.633334 4.610482\nTi Fe Bi O\n1 1 2 6\ndirect\n0.456877 0.728413 0.185293 Ti\n0.460337 0.230146 0.690449 Fe\n0.006757 0.503345 0.510107 Bi\n0.003740 0.001833 0.005623 Bi\n0.492434 0.932789 0.883917 O\n0.345728 0.457912 0.381298 O\n0.951112 0.559665 0.883989 O\n0.324238 0.391427 0.883926 O\n0.493383 0.035618 0.381214 O\n0.923392 0.887851 0.381181 O\n",
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"density": 8.041976168220991,
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"spacegroup": 146
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{
"id": "jvasp-37035",
"created_at": "2022-09-04T14:35:46.096094Z",
"updated_at": "2022-09-04T14:35:46.096120Z",
"structure_string": "Ti1 Fe1 Co1 As1\n1.0\n2.920865 2.920865 -0.000000\n2.920865 0.000000 -2.920865\n-0.000000 2.920865 -2.920865\nTi Fe Co As\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 As\n",
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{
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"structure_string": "Ti1 Fe1 Co1 Ge1\n1.0\n2.904948 2.904948 0.000000\n2.904948 0.000000 -2.904948\n-0.000000 2.904948 -2.904948\nTi Fe Co Ge\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:38:33.859653Z",
"updated_at": "2022-09-04T14:38:33.859678Z",
"structure_string": "Ti4 Fe1 Co1 S8\n1.0\n5.826678 0.022755 0.001008\n-2.877072 5.527915 -1.690685\n-0.000417 -0.001883 6.762962\nTi Fe Co S\n4 1 1 8\ndirect\n0.734250 0.987059 0.372676 Ti\n0.265750 0.012942 0.627324 Ti\n0.733444 0.985961 0.870172 Ti\n0.266556 0.014039 0.129828 Ti\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500000 Co\n0.958803 0.738506 0.307249 S\n0.442366 0.726034 0.056611 S\n0.959255 0.737297 0.811664 S\n0.443973 0.727160 0.556548 S\n0.040745 0.262703 0.188337 S\n0.557635 0.273966 0.943390 S\n0.041197 0.261495 0.692751 S\n0.556028 0.272840 0.443453 S\n",
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"formula_anonymous": "ABC4D8",
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{
"id": "jvasp-37034",
"created_at": "2022-09-04T14:35:53.656759Z",
"updated_at": "2022-09-04T14:35:53.656770Z",
"structure_string": "Ti1 Fe1 Co1 Sb1\n1.0\n3.037963 3.037963 0.000000\n3.037963 -0.000000 -3.037963\n0.000000 3.037963 -3.037963\nTi Fe Co Sb\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.749999 0.749999 0.749999 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Sb\n",
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}
]
}