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{
"id": "jvasp-35367",
"created_at": "2022-09-04T14:37:36.134142Z",
"updated_at": "2022-09-04T14:37:36.134167Z",
"structure_string": "Cr2 Ni1 Se4\n1.0\n0.000000 3.612313 0.000000\n0.040679 0.000000 6.276854\n5.613444 -1.806156 -2.998882\nCr Ni Se\n2 1 4\ndirect\n0.259138 0.279524 0.518279 Cr\n0.740860 0.720475 0.481720 Cr\n0.000000 0.000000 0.000000 Ni\n0.116975 0.450362 0.233950 Se\n0.883023 0.549638 0.766049 Se\n0.368060 0.026320 0.736122 Se\n0.631938 0.973679 0.263877 Se\n",
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{
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"structure_string": "Cr2 Ni1 S4\n1.0\n3.038009 -0.000000 -0.831592\n-0.656283 5.107173 -2.397563\n0.093370 0.156835 6.306192\nCr Ni S\n2 1 4\ndirect\n0.759141 0.815500 0.518280 Cr\n0.240860 0.184498 0.481720 Cr\n0.500001 0.500000 0.000000 Ni\n0.608840 0.944585 0.217678 S\n0.391161 0.055413 0.782322 S\n0.141775 0.481893 0.283548 S\n0.858226 0.518105 0.716452 S\n",
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{
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"structure_string": "Cr2 Ni1 S4\n1.0\n3.038009 -0.000000 -0.831592\n-0.656283 5.107173 -2.397563\n0.093370 0.156835 6.306192\nCr Ni S\n2 1 4\ndirect\n0.759141 0.815500 0.518280 Cr\n0.240860 0.184498 0.481720 Cr\n0.500001 0.500000 0.000000 Ni\n0.608840 0.944585 0.217678 S\n0.391161 0.055413 0.782322 S\n0.141775 0.481893 0.283548 S\n0.858226 0.518105 0.716452 S\n",
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"volume": 99.46909138620904,
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"formula_full": "Cr2 Ni1 S4",
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{
"id": "jvasp-59592",
"created_at": "2022-09-04T14:38:33.606800Z",
"updated_at": "2022-09-04T14:38:33.606823Z",
"structure_string": "Cr4 Ni2 O8\n1.0\n5.090526 0.000000 2.939016\n1.696842 4.799394 2.939016\n0.000000 0.000000 5.878033\nCr Ni O\n4 2 8\ndirect\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n1.000000 0.500001 0.000001 Cr\n0.000000 0.000000 0.500000 Cr\n0.625001 0.624998 0.625002 Ni\n0.375000 0.375001 0.375000 Ni\n0.761920 0.761918 0.761920 O\n0.238079 0.238081 0.785760 O\n0.238080 0.785758 0.238082 O\n0.785759 0.238081 0.238081 O\n0.761920 0.214241 0.761920 O\n0.214241 0.761918 0.761921 O\n0.238079 0.238081 0.238080 O\n0.761920 0.761918 0.214243 O\n",
"nsites": 14,
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"elements": [
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"O"
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"chemical_system": "Cr-Ni-O",
"density": 5.242245357869466,
"density_atomic": 0.0974870551417987,
"volume": 143.6088102121503,
"volume_molar": 6.177374781954962,
"formula_full": "Cr4 Ni2 O8",
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"spacegroup": 227
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{
"id": "jvasp-93841",
"created_at": "2022-09-04T14:36:03.634246Z",
"updated_at": "2022-09-04T14:36:03.634265Z",
"structure_string": "Cr4 Ni2\n1.0\n-3.271980 -3.271980 0.000000\n-3.271980 0.000000 -3.271980\n-0.000000 -3.271980 -3.271980\nCr Ni\n4 2\ndirect\n0.875000 0.375000 0.375000 Cr\n0.375000 0.875000 0.375000 Cr\n0.375000 0.375000 0.875000 Cr\n0.375000 0.375000 0.375000 Cr\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 6,
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"elements": [
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"density": 7.711987015755532,
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"volume": 70.05867458577279,
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"formula_full": "Cr4 Ni2",
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"spacegroup": 227
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{
"id": "jvasp-16104",
"created_at": "2022-09-04T14:36:51.279491Z",
"updated_at": "2022-09-04T14:36:51.279508Z",
"structure_string": "Cr6 N3\n1.0\n2.389524 -4.138776 -0.000000\n2.389524 4.138776 -0.000000\n-0.000000 0.000000 4.407160\nCr N\n6 3\ndirect\n0.326842 -0.000000 0.252336 Cr\n-0.000000 0.326842 0.252336 Cr\n0.673157 0.673157 0.252336 Cr\n0.326842 0.326842 0.747664 Cr\n0.673157 -0.000001 0.747664 Cr\n-0.000001 0.673157 0.747664 Cr\n0.000000 0.000000 0.000000 N\n0.666666 0.333332 0.500000 N\n0.333332 0.666666 0.500000 N\n",
"nsites": 9,
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"elements": [
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"density": 6.743357411105371,
"density_atomic": 0.10324532060561453,
"volume": 87.17102089671438,
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"formula_full": "Cr6 N3",
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"spacegroup": 162
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{
"id": "jvasp-99511",
"created_at": "2022-09-04T14:36:36.631213Z",
"updated_at": "2022-09-04T14:36:36.631235Z",
"structure_string": "Cr2 Ir2 C1\n1.0\n2.720102 0.001379 8.552477\n1.328441 2.373647 8.552477\n0.002350 0.001379 8.974620\nCr Ir C\n2 2 1\ndirect\n0.377035 0.377037 0.377037 Cr\n0.622962 0.622965 0.622964 Cr\n0.878500 0.878504 0.878503 Ir\n0.121497 0.121498 0.121498 Ir\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"Ir",
"C"
],
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"density": 14.361011672576959,
"density_atomic": 0.08640853000463046,
"volume": 57.864657571793664,
"volume_molar": 6.969382258530825,
"formula_full": "Cr2 Ir2 C1",
"formula_reduced": "Cr2Ir2C",
"formula_anonymous": "AB2C2",
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"spacegroup": 166
},
{
"id": "jvasp-100464",
"created_at": "2022-09-04T14:36:31.926753Z",
"updated_at": "2022-09-04T14:36:31.926769Z",
"structure_string": "Cr2 H1 O4\n1.0\n2.948247 0.000000 0.000000\n0.000000 4.265372 0.200622\n0.000000 0.014043 4.749988\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.499999 0.500000 Cr\n0.500000 0.500000 -0.000000 H\n0.000000 0.264812 0.667062 O\n0.500000 0.258348 0.146623 O\n0.500000 0.741651 0.853377 O\n0.000000 0.735187 0.332938 O\n",
"nsites": 7,
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"elements": [
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"volume": 59.724551360543686,
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"formula_full": "Cr2 H1 O4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 10
},
{
"id": "jvasp-52734",
"created_at": "2022-09-04T14:37:30.652951Z",
"updated_at": "2022-09-04T14:37:30.652969Z",
"structure_string": "Cr2 H1 O4\n1.0\n0.000000 4.270087 0.011937\n2.948154 0.000000 0.000000\n0.000000 -0.224016 -4.744716\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.499999 0.500000 Cr\n0.500000 0.499999 -0.000000 H\n0.264811 0.000000 0.332934 O\n0.258342 0.499999 0.853377 O\n0.741658 0.499999 0.146623 O\n0.735189 0.000000 0.667067 O\n",
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},
{
"id": "jvasp-18892",
"created_at": "2022-09-04T14:36:20.711178Z",
"updated_at": "2022-09-04T14:36:20.711209Z",
"structure_string": "Cr2 H1 O4\n1.0\n0.000000 4.761273 -0.096136\n2.952662 0.000000 0.000000\n0.000000 -1.764143 -4.808347\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 H\n0.802824 0.000000 0.612102 O\n0.230661 0.500000 0.907278 O\n0.769340 0.500000 0.092724 O\n0.197176 0.000000 0.387900 O\n",
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"volume": 68.09857357663535,
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"formula_full": "Cr2 H1 O4",
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"spacegroup": 10
},
{
"id": "jvasp-95007",
"created_at": "2022-09-04T14:36:21.041689Z",
"updated_at": "2022-09-04T14:36:21.041715Z",
"structure_string": "Cr2 H1 O4\n1.0\n2.449397 0.000000 4.086068\n-0.112973 2.952580 9.228862\n-0.112973 0.000000 9.228862\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000001 0.500000 -0.000000 Cr\n0.500002 0.500000 0.499999 H\n0.578966 0.000000 0.611943 O\n0.415781 0.500000 0.407438 O\n0.584223 0.500000 0.592561 O\n0.421037 0.000000 0.388056 O\n",
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"formula_full": "Cr2 H1 O4",
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"spacegroup": 10
},
{
"id": "jvasp-21071",
"created_at": "2022-09-04T14:36:47.870350Z",
"updated_at": "2022-09-04T14:36:47.870366Z",
"structure_string": "Cr4 Hg2 Se8\n1.0\n6.648795 0.000000 3.838683\n2.216265 6.268544 3.838683\n0.000000 0.000000 7.677367\nCr Hg Se\n4 2 8\ndirect\n0.499999 0.500000 0.500000 Cr\n0.499999 0.500000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.874999 0.874999 0.875000 Hg\n0.125000 0.125000 0.125000 Hg\n0.733789 0.733789 0.733790 Se\n0.733789 0.733789 0.298632 Se\n0.266210 0.266210 0.266210 Se\n0.733789 0.298632 0.733790 Se\n0.298631 0.733789 0.733790 Se\n0.266210 0.701368 0.266210 Se\n0.701368 0.266210 0.266210 Se\n0.266210 0.266210 0.701369 Se\n",
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"density": 6.4393866011214245,
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"volume": 319.9793286852826,
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"formula_full": "Cr4 Hg2 Se8",
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}