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{
"id": "jvasp-10141",
"created_at": "2022-09-04T14:37:10.371516Z",
"updated_at": "2022-09-04T14:37:10.371529Z",
"structure_string": "Hg6 S4 F4\n1.0\n6.725481 0.000000 -2.377816\n-3.362740 5.824438 -2.377816\n-0.000000 -0.000000 7.133450\nHg S F\n6 4 4\ndirect\n0.750000 0.921507 0.171506 Hg\n0.328494 0.250000 0.578493 Hg\n0.578494 0.328494 0.250000 Hg\n0.171507 0.750000 0.921506 Hg\n0.921506 0.171507 0.749999 Hg\n0.250000 0.578494 0.328493 Hg\n0.919924 0.500000 -0.000001 S\n0.500000 0.000000 0.919924 S\n0.580076 0.580076 0.580075 S\n0.000000 0.919925 0.500000 S\n0.431963 0.500000 -0.000000 F\n0.500000 0.000000 0.431962 F\n0.000000 0.431963 0.500000 F\n0.068037 0.068037 0.068037 F\n",
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{
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"updated_at": "2022-09-04T14:37:10.683797Z",
"structure_string": "Th4 Al4 C6\n1.0\n3.528932 0.000000 0.000000\n0.000000 5.431701 0.000000\n0.000000 -0.000000 11.624182\nTh Al C\n4 4 6\ndirect\n0.500000 0.826626 0.149528 Th\n0.000000 0.326626 0.350472 Th\n0.000000 0.673373 0.649528 Th\n0.500000 0.173373 0.850472 Th\n0.500000 0.816768 0.415162 Al\n0.000000 0.316768 0.084838 Al\n0.500000 0.183232 0.584838 Al\n0.000000 0.683232 0.915161 Al\n0.000000 0.166217 0.686923 C\n0.500000 0.666217 0.813077 C\n0.000000 0.833783 0.313077 C\n0.000000 0.000000 0.000000 C\n0.500000 0.333783 0.186923 C\n0.500000 0.500000 0.500000 C\n",
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"C"
],
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"volume": 222.81352336884333,
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"formula_full": "Th4 Al4 C6",
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{
"id": "jvasp-57760",
"created_at": "2022-09-04T14:37:10.160077Z",
"updated_at": "2022-09-04T14:37:10.160096Z",
"structure_string": "Cu4 Ag4 O6\n1.0\n5.369980 0.000000 -2.590306\n-1.249481 5.222593 -2.590306\n-0.024034 -0.030462 6.811598\nCu Ag O\n4 4 6\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 -0.000001 Cu\n0.000000 0.500000 0.500000 Cu\n-0.000000 0.500000 -0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.625000 0.375000 0.249999 O\n0.375001 0.625000 0.750000 O\n0.613809 0.863808 0.227616 O\n0.863809 0.613808 0.727617 O\n0.136192 0.386191 0.272383 O\n0.386192 0.136192 0.772383 O\n",
"nsites": 14,
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"elements": [
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"density": 6.824741833967524,
"density_atomic": 0.0736124132602829,
"volume": 190.18531494814627,
"volume_molar": 8.180876693590493,
"formula_full": "Cu4 Ag4 O6",
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"spacegroup": 141
},
{
"id": "jvasp-20917",
"created_at": "2022-09-04T14:38:35.612263Z",
"updated_at": "2022-09-04T14:38:35.612284Z",
"structure_string": "Li4 Ce4 Ge6\n1.0\n4.289425 0.000000 -1.019552\n0.000000 6.839396 -0.000000\n0.000802 0.000000 9.536317\nLi Ce Ge\n4 4 6\ndirect\n0.691477 0.063172 0.382953 Li\n0.308523 0.936828 0.617047 Li\n0.308523 0.563173 0.617047 Li\n0.691477 0.436828 0.382953 Li\n0.156310 0.750000 0.312619 Ce\n0.843691 0.250000 0.687381 Ce\n0.949718 0.750000 0.899436 Ce\n0.050282 0.250000 0.100564 Ce\n0.220528 0.250000 0.441056 Ge\n0.779472 0.750000 0.558945 Ge\n0.564087 0.561906 0.128172 Ge\n0.435914 0.438094 0.871828 Ge\n0.435914 0.061906 0.871828 Ge\n0.564087 0.938095 0.128172 Ge\n",
"nsites": 14,
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"elements": [
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"Ge"
],
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"density": 6.078154061858184,
"density_atomic": 0.05004052374234441,
"volume": 279.77325081738036,
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"formula_full": "Li4 Ce4 Ge6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 63
},
{
"id": "jvasp-110280",
"created_at": "2022-09-04T14:38:37.106993Z",
"updated_at": "2022-09-04T14:38:37.107001Z",
"structure_string": "Bi2 Sb2 Te3\n1.0\n4.420726 0.021311 13.577788\n2.172392 3.850193 13.577788\n0.036293 0.021311 14.279280\nBi Sb Te\n2 2 3\ndirect\n0.853592 0.853590 0.853593 Bi\n0.146408 0.146408 0.146409 Bi\n0.712737 0.712735 0.712737 Sb\n0.287264 0.287263 0.287264 Sb\n0.580585 0.580583 0.580585 Te\n0.419416 0.419415 0.419416 Te\n0.000000 0.000000 0.000000 Te\n",
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"density": 7.229982116504306,
"density_atomic": 0.029185616559303487,
"volume": 239.84417069882366,
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"formula_full": "Bi2 Sb2 Te3",
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"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-59041",
"created_at": "2022-09-04T14:38:36.014975Z",
"updated_at": "2022-09-04T14:38:36.014987Z",
"structure_string": "Na8 Mn8 Se12\n1.0\n6.817322 0.014772 2.446672\n3.361555 9.779207 1.144312\n0.060287 -0.145229 10.402773\nNa Mn Se\n8 8 12\ndirect\n0.356929 0.191133 0.021843 Na\n0.143070 0.978158 0.808866 Na\n0.643070 0.808867 0.978157 Na\n0.856929 0.021842 0.191133 Na\n0.250000 0.280349 0.719651 Na\n0.749999 0.719651 0.280349 Na\n0.250000 0.569458 0.430542 Na\n0.750000 0.430542 0.569458 Na\n0.203089 0.634161 0.786428 Mn\n0.296911 0.213571 0.365839 Mn\n0.703089 0.786429 0.634160 Mn\n0.796910 0.365839 0.213571 Mn\n0.758040 0.082224 0.554881 Mn\n0.258040 0.554882 0.082225 Mn\n0.241959 0.917775 0.445118 Mn\n0.741960 0.445118 0.917775 Mn\n0.566425 0.279676 0.429950 Se\n0.450566 0.996240 0.224757 Se\n0.049433 0.775243 0.003760 Se\n0.549434 0.003759 0.775243 Se\n0.950567 0.224757 0.996240 Se\n0.448764 0.413697 0.852378 Se\n0.051236 0.147622 0.586303 Se\n0.551236 0.586303 0.147622 Se\n0.948763 0.852378 0.413697 Se\n0.433575 0.720324 0.570050 Se\n0.066424 0.429950 0.279676 Se\n0.933575 0.570050 0.720324 Se\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.7723267005045713,
"density_atomic": 0.04049094738871505,
"volume": 691.512592461684,
"volume_molar": 14.872807746845629,
"formula_full": "Na8 Mn8 Se12",
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},
{
"id": "jvasp-10263",
"created_at": "2022-09-04T14:38:32.118009Z",
"updated_at": "2022-09-04T14:38:32.118041Z",
"structure_string": "K4 Sn4 O6\n1.0\n6.827227 0.000000 -2.413789\n-3.413614 5.912552 -2.413789\n-0.000000 -0.000000 7.241368\nK Sn O\n4 4 6\ndirect\n0.474906 0.500000 -0.000000 K\n0.025095 0.025095 0.025095 K\n0.000000 0.474905 0.500000 K\n0.500000 0.000000 0.474906 K\n0.500000 -0.000000 0.002036 Sn\n0.000000 0.002036 0.500000 Sn\n0.497964 0.497964 0.497964 Sn\n0.002036 0.500000 -0.000000 Sn\n0.750001 0.975586 0.225587 O\n0.250000 0.524413 0.274413 O\n0.975587 0.225587 0.750000 O\n0.225587 0.750000 0.975587 O\n0.274414 0.250000 0.524414 O\n0.524414 0.274413 0.250000 O\n",
"nsites": 14,
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"density": 4.131242705507656,
"density_atomic": 0.04789477096757769,
"volume": 292.30748403572665,
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"formula_full": "K4 Sn4 O6",
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"spacegroup": 199
},
{
"id": "jvasp-5587",
"created_at": "2022-09-04T14:38:37.866190Z",
"updated_at": "2022-09-04T14:38:37.866216Z",
"structure_string": "U3 Si2 C2\n1.0\n3.596336 -0.000000 -0.668751\n-0.124357 3.594185 -0.668751\n-0.207040 -0.214328 8.890968\nU Si C\n3 2 2\ndirect\n0.826377 0.826378 0.652754 U\n0.173623 0.173623 0.347246 U\n0.000000 0.000000 0.000000 U\n0.584151 0.584151 0.168302 Si\n0.415849 0.415849 0.831699 Si\n0.695380 0.695380 0.390759 C\n0.304621 0.304621 0.609242 C\n",
"nsites": 7,
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"density": 11.58046481294881,
"density_atomic": 0.061461305719733086,
"volume": 113.89279674467677,
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"formula_full": "U3 Si2 C2",
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"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-56677",
"created_at": "2022-09-04T14:38:31.035707Z",
"updated_at": "2022-09-04T14:38:31.035717Z",
"structure_string": "Na8 Mn8 O12\n1.0\n6.378173 -0.000000 0.000000\n-0.000000 6.378173 -0.000000\n0.000000 -0.000000 9.456884\nNa Mn O\n8 8 12\ndirect\n0.523992 0.735293 0.362011 Na\n0.476008 0.264706 0.862010 Na\n0.235293 0.976007 0.612011 Na\n0.764706 0.023992 0.112011 Na\n0.023992 0.764706 0.887989 Na\n0.976007 0.235293 0.387989 Na\n0.264706 0.476008 0.137989 Na\n0.735293 0.523992 0.637989 Na\n0.240357 0.460074 0.616312 Mn\n0.039926 0.740357 0.366312 Mn\n0.259643 0.960074 0.133687 Mn\n0.539925 0.759642 0.883687 Mn\n0.960074 0.259643 0.866312 Mn\n0.740357 0.039926 0.633687 Mn\n0.460074 0.240357 0.383687 Mn\n0.759642 0.539925 0.116312 Mn\n0.755618 0.505991 0.895954 O\n0.185847 0.185847 0.000000 O\n0.685846 0.314153 0.250000 O\n0.814153 0.814153 0.500000 O\n0.744381 0.005991 0.854045 O\n0.255619 0.994009 0.354045 O\n0.314153 0.685846 0.750000 O\n0.244381 0.494009 0.395954 O\n0.994009 0.255619 0.645954 O\n0.505991 0.755618 0.104046 O\n0.494009 0.244381 0.604045 O\n0.005991 0.744381 0.145954 O\n",
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"density": 3.5195513802836054,
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"formula_full": "Na8 Mn8 O12",
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"spacegroup": 96
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{
"id": "jvasp-94988",
"created_at": "2022-09-04T14:36:03.872107Z",
"updated_at": "2022-09-04T14:36:03.872132Z",
"structure_string": "Co3 Sn2 S2\n1.0\n4.665693 -0.009032 2.689116\n1.549641 4.400840 2.689116\n-0.012783 -0.009032 5.385153\nCo Sn S\n3 2 2\ndirect\n-0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.499999 Co\n0.500000 0.500001 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.719089 0.719090 0.719090 S\n0.280910 0.280911 0.280911 S\n",
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{
"id": "jvasp-94864",
"created_at": "2022-09-04T14:36:03.207297Z",
"updated_at": "2022-09-04T14:36:03.207314Z",
"structure_string": "Er2 Mo2 C3\n1.0\n0.000000 3.367859 0.000000\n0.171817 0.000000 5.648936\n5.299020 -1.683929 -1.932619\nEr Mo C\n2 2 3\ndirect\n0.614381 0.820007 0.228762 Er\n0.385619 0.179993 0.771239 Er\n0.851007 0.629656 0.702014 Mo\n0.148994 0.370345 0.297987 Mo\n0.000000 0.500000 0.000000 C\n0.270325 0.744350 0.540651 C\n0.729675 0.255651 0.459350 C\n",
"nsites": 7,
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],
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"volume": 101.93122187906857,
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"formula_full": "Er2 Mo2 C3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-85901",
"created_at": "2022-09-04T14:35:56.200132Z",
"updated_at": "2022-09-04T14:35:56.200161Z",
"structure_string": "Tb2 Al3 Si2\n1.0\n4.070173 0.000000 -0.000000\n-2.035087 5.034654 -0.989127\n-0.000000 0.001462 6.663214\nTb Al Si\n2 3 2\ndirect\n0.380363 0.760727 0.678554 Tb\n0.619635 0.239272 0.321445 Tb\n0.694600 0.389200 0.866200 Al\n0.000000 0.000000 0.000000 Al\n0.305398 0.610799 0.133799 Al\n0.906700 0.813403 0.360611 Si\n0.093298 0.186595 0.639387 Si\n",
"nsites": 7,
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],
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"volume": 136.54788598223413,
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"formula_full": "Tb2 Al3 Si2",
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}
]
}