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{
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{
"id": "jvasp-39487",
"created_at": "2022-09-04T14:37:48.452478Z",
"updated_at": "2022-09-04T14:37:48.452502Z",
"structure_string": "Re2 Te2\n1.0\n1.655872 -2.868054 -0.000000\n1.655872 2.868054 0.000000\n0.000000 0.000000 8.896933\nRe Te\n2 2\ndirect\n0.666666 0.333333 0.962041 Re\n0.333333 0.666666 0.462041 Re\n0.666666 0.333333 0.662959 Te\n0.333333 0.666666 0.162959 Te\n",
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{
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"updated_at": "2022-09-04T14:38:35.092696Z",
"structure_string": "Re2 Se4 Cl24\n1.0\n8.067667 0.027235 -2.718029\n-1.729017 7.880260 -2.718029\n-0.022787 -0.028428 12.096931\nRe Se Cl\n2 4 24\ndirect\n0.419635 0.919635 0.839271 Re\n0.669635 0.669635 0.339271 Re\n0.215316 0.273899 0.006450 Se\n0.791133 0.732550 0.006450 Se\n0.023899 0.465316 0.506450 Se\n0.482551 0.041133 0.506450 Se\n0.694128 0.040296 -0.000732 Cl\n0.219153 0.035716 0.499362 Cl\n0.454976 0.125781 0.346577 Cl\n0.544971 0.882124 0.686377 Cl\n0.141407 0.804253 0.686377 Cl\n0.614566 0.292324 0.659981 Cl\n0.970796 0.141601 0.846577 Cl\n0.942612 0.633884 0.339048 Cl\n0.280209 0.463646 0.499362 Cl\n0.875781 0.704975 0.846577 Cl\n0.117656 0.295414 0.159981 Cl\n0.785716 0.469153 0.999362 Cl\n0.790297 0.944127 0.499267 Cl\n0.213646 0.530208 0.999362 Cl\n0.383885 0.192612 0.839048 Cl\n0.554254 0.391407 0.186377 Cl\n0.305140 0.958971 -0.000732 Cl\n0.042325 0.864566 0.159981 Cl\n0.396434 0.705163 0.339048 Cl\n0.632125 0.794971 0.186377 Cl\n0.708971 0.555140 0.499267 Cl\n0.891601 0.220796 0.346577 Cl\n0.045414 0.367656 0.659981 Cl\n0.455163 0.646434 0.839048 Cl\n",
"nsites": 30,
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"density": 3.3261372994182516,
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"volume": 768.3924689058393,
"volume_molar": 15.424558688916292,
"formula_full": "Re2 Se4 Cl24",
"formula_reduced": "Re(SeCl6)2",
"formula_anonymous": "AB2C12",
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"spacegroup": 43
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{
"id": "jvasp-11525",
"created_at": "2022-09-04T14:37:11.198967Z",
"updated_at": "2022-09-04T14:37:11.198988Z",
"structure_string": "Re2 Sb2 O12\n1.0\n0.000000 5.119646 0.000254\n7.302315 0.000000 0.000000\n0.000000 -0.001843 -5.347504\nRe Sb O\n2 2 12\ndirect\n0.500000 0.500000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.681269 0.556717 0.706997 O\n0.799531 0.942752 0.186433 O\n0.318732 0.056717 0.293003 O\n0.200470 0.442752 0.813567 O\n0.799531 0.557247 0.186433 O\n0.200470 0.057248 0.813567 O\n0.133565 0.749999 0.526889 O\n0.681269 0.943282 0.706997 O\n0.605732 0.250000 0.978735 O\n0.318732 0.443283 0.293003 O\n0.866436 0.250000 0.473111 O\n0.394269 0.749999 0.021265 O\n",
"nsites": 16,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Re-Sb",
"density": 6.710725979734258,
"density_atomic": 0.08003286726612253,
"volume": 199.91786557886712,
"volume_molar": 7.524584543466855,
"formula_full": "Re2 Sb2 O12",
"formula_reduced": "ReSbO6",
"formula_anonymous": "ABC6",
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"spacegroup": 11
},
{
"id": "jvasp-41936",
"created_at": "2022-09-04T14:37:40.082371Z",
"updated_at": "2022-09-04T14:37:40.082399Z",
"structure_string": "Re2 Ru6\n1.0\n2.741134 -4.747782 -0.000000\n2.741134 4.747782 0.000000\n0.000000 0.000000 4.333349\nRe Ru\n2 6\ndirect\n0.333332 0.666666 0.250000 Re\n0.666666 0.333332 0.750000 Re\n0.167215 0.832784 0.750000 Ru\n0.665568 0.832784 0.750000 Ru\n0.167215 0.334430 0.750000 Ru\n0.832784 0.167215 0.250000 Ru\n0.334430 0.167215 0.250000 Ru\n0.832784 0.665568 0.250000 Ru\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Re-Ru",
"density": 14.410645815693403,
"density_atomic": 0.07092760372001874,
"volume": 112.79106554310484,
"volume_molar": 8.49054591463704,
"formula_full": "Re2 Ru6",
"formula_reduced": "ReRu3",
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"spacegroup": 194
},
{
"id": "jvasp-51324",
"created_at": "2022-09-04T14:36:32.420742Z",
"updated_at": "2022-09-04T14:36:32.420768Z",
"structure_string": "Re2 Ru1 Br1\n1.0\n-0.000006 3.143094 3.143103\n3.143083 0.000004 3.143091\n3.143086 3.143085 0.000002\nRe Ru Br\n2 1 1\ndirect\n0.250000 0.249999 0.249999 Re\n0.749998 0.750000 0.750000 Re\n0.499999 0.500002 0.499999 Ru\n-0.000000 0.000000 0.000001 Br\n",
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"elements": [
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],
"chemical_system": "Br-Re-Ru",
"density": 14.797155930420299,
"density_atomic": 0.06441090583204154,
"volume": 62.101284686640426,
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"formula_full": "Re2 Ru1 Br1",
"formula_reduced": "Re2RuBr",
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"spacegroup": 225
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{
"id": "jvasp-40577",
"created_at": "2022-09-04T14:37:53.801950Z",
"updated_at": "2022-09-04T14:37:53.801968Z",
"structure_string": "Re2 Rh6\n1.0\n2.743831 -4.752456 -0.000000\n2.743831 4.752456 0.000000\n0.000000 -0.000000 4.366122\nRe Rh\n2 6\ndirect\n0.666667 0.333333 0.250000 Re\n0.333333 0.666667 0.750000 Re\n0.831349 0.168651 0.750000 Rh\n0.337304 0.168651 0.750000 Rh\n0.831348 0.662696 0.750000 Rh\n0.168651 0.831349 0.250000 Rh\n0.662696 0.831348 0.250000 Rh\n0.168651 0.337304 0.250000 Rh\n",
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"elements": [
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"density": 14.434968583566993,
"density_atomic": 0.0702568479423258,
"volume": 113.86790376031729,
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"formula_full": "Re2 Rh6",
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"spacegroup": 194
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{
"id": "jvasp-79289",
"created_at": "2022-09-04T14:36:39.472976Z",
"updated_at": "2022-09-04T14:36:39.473002Z",
"structure_string": "Re2 Pt1 Rh1\n1.0\n0.000000 3.126084 3.126084\n3.126084 0.000000 3.126084\n3.126084 3.126084 0.000000\nRe Pt Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Re\n0.749999 0.749999 0.749999 Re\n0.000000 0.000000 0.000000 Pt\n0.499999 0.499999 0.499999 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 18.220212755741883,
"density_atomic": 0.0654678479036244,
"volume": 61.098693909847526,
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"formula_full": "Re2 Pt1 Rh1",
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"spacegroup": 225
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{
"id": "jvasp-86570",
"created_at": "2022-09-04T14:35:45.891264Z",
"updated_at": "2022-09-04T14:35:45.891291Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.445117 0.000000 0.000000\n0.000000 5.753711 0.000000\n0.000000 0.000000 9.457348\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245854 0.000000 0.129959 Re\n0.745854 0.500000 0.870041 Re\n0.710754 0.500000 0.324199 Pb\n0.210753 0.000000 0.675802 Pb\n0.666772 0.000000 0.460672 Cl\n0.166772 0.500000 0.539328 Cl\n0.639969 0.245323 0.778082 O\n0.139969 0.745323 0.221918 O\n0.628864 0.500000 0.047444 O\n0.637131 0.000000 0.127576 O\n0.639969 0.754676 0.778082 O\n0.139969 0.254676 0.221918 O\n0.128864 0.000000 0.952556 O\n0.137131 0.500000 0.872424 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-O-Pb-Re",
"density": 6.767058647277516,
"density_atomic": 0.05787985374155625,
"volume": 241.880362423037,
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"formula_full": "Re2 Pb2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 31
},
{
"id": "jvasp-85971",
"created_at": "2022-09-04T14:35:41.678335Z",
"updated_at": "2022-09-04T14:35:41.678353Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.443643 0.000000 0.000000\n0.000000 5.754104 0.000000\n0.000000 0.000000 9.458390\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245928 0.000000 0.130013 Re\n0.745928 0.500000 0.869987 Re\n0.710351 0.500000 0.324173 Pb\n0.210351 0.000000 0.675827 Pb\n0.666544 0.000000 0.460676 Cl\n0.166544 0.500000 0.539324 Cl\n0.640071 0.245313 0.778044 O\n0.140071 0.745312 0.221956 O\n0.629001 0.500000 0.047386 O\n0.637343 0.000000 0.127650 O\n0.640071 0.754687 0.778044 O\n0.140071 0.254687 0.221956 O\n0.129001 0.000000 0.952614 O\n0.137344 0.500000 0.872350 O\n",
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"elements": [
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"volume": 241.8433138836721,
"volume_molar": 10.402960557659542,
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{
"id": "jvasp-88802",
"created_at": "2022-09-04T14:36:12.418028Z",
"updated_at": "2022-09-04T14:36:12.418058Z",
"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
"nsites": 22,
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"volume": 549.8601569451728,
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{
"id": "jvasp-50008",
"created_at": "2022-09-04T14:36:10.751453Z",
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"structure_string": "Re2 O6\n1.0\n2.682125 1.548526 4.379532\n-2.682125 1.548526 4.379532\n0.000000 -3.097051 4.379532\nRe O\n2 6\ndirect\n0.997070 0.997070 0.997067 Re\n0.497070 0.497070 0.497068 Re\n0.247062 0.747557 0.746580 O\n0.247558 0.747061 0.246580 O\n0.246582 0.247557 0.747061 O\n0.747557 0.746582 0.247060 O\n0.746581 0.247062 0.747556 O\n0.747061 0.246582 0.247556 O\n",
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"formula_full": "Re2 O6",
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"spacegroup": 221
},
{
"id": "jvasp-16866",
"created_at": "2022-09-04T14:38:30.071060Z",
"updated_at": "2022-09-04T14:38:30.071083Z",
"structure_string": "Re2 O4\n1.0\n4.932679 0.000000 0.000000\n0.000000 4.932679 0.000000\n0.000000 0.000000 2.730236\nRe O\n2 4\ndirect\n0.500000 0.500000 0.500001 Re\n0.000000 0.000000 0.000000 Re\n0.717939 0.717939 0.000000 O\n0.217939 0.782061 0.500001 O\n0.282061 0.282061 0.000000 O\n0.782061 0.217939 0.500001 O\n",
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"volume": 66.43025157154156,
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"formula_full": "Re2 O4",
"formula_reduced": "ReO2",
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"spacegroup": 136
}
]
}