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{
"id": "jvasp-91506",
"created_at": "2022-09-04T14:35:50.415145Z",
"updated_at": "2022-09-04T14:35:50.415176Z",
"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
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{
"id": "jvasp-20087",
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"structure_string": "Ga1 Co1\n1.0\n2.877634 -0.000000 0.000000\n-0.000000 2.877634 -0.000000\n0.000000 -0.000000 2.877634\nGa Co\n1 1\ndirect\n0.499999 0.499999 0.499999 Ga\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "jvasp-89134",
"created_at": "2022-09-04T14:35:50.400905Z",
"updated_at": "2022-09-04T14:35:50.400931Z",
"structure_string": "Tl4 Cd4 I12\n1.0\n4.436568 0.000000 0.000000\n-0.000000 10.134274 0.000000\n0.000000 0.000000 16.361685\nTl Cd I\n4 4 12\ndirect\n0.750000 0.559515 0.175758 Tl\n0.750000 0.059515 0.324242 Tl\n0.250000 0.940484 0.675758 Tl\n0.250000 0.440484 0.824242 Tl\n0.250000 0.667405 0.443434 Cd\n0.750000 0.832595 0.943435 Cd\n0.250000 0.167405 0.056566 Cd\n0.750000 0.332595 0.556566 Cd\n0.250000 0.023716 0.892133 I\n0.750000 0.476284 0.392133 I\n0.250000 0.523716 0.607867 I\n0.750000 0.838483 0.510191 I\n0.750000 0.338483 0.989809 I\n0.250000 0.661516 0.010191 I\n0.750000 0.708311 0.783626 I\n0.250000 0.291688 0.216374 I\n0.750000 0.208312 0.716374 I\n0.250000 0.791688 0.283626 I\n0.750000 0.976283 0.107867 I\n0.250000 0.161516 0.489809 I\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cd-I-Tl",
"density": 6.297820663660184,
"density_atomic": 0.027187056133691184,
"volume": 735.6441941213075,
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"formula_full": "Tl4 Cd4 I12",
"formula_reduced": "TlCdI3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-67817",
"created_at": "2022-09-04T14:35:50.398632Z",
"updated_at": "2022-09-04T14:35:50.398647Z",
"structure_string": "Be1 Ga1 Cu4\n1.0\n-0.000000 3.386880 3.386880\n3.386880 0.000000 3.386880\n3.386880 3.386880 -0.000000\nBe Ga Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Ga\n0.123883 0.625372 0.625372 Cu\n0.625372 0.625372 0.625372 Cu\n0.625372 0.123883 0.625372 Cu\n0.625372 0.625372 0.123883 Cu\n",
"nsites": 6,
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],
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"density_atomic": 0.07721858271259271,
"volume": 77.70150382495336,
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"formula_full": "Be1 Ga1 Cu4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-14592",
"created_at": "2022-09-04T14:35:50.396499Z",
"updated_at": "2022-09-04T14:35:50.396531Z",
"structure_string": "Te4\n1.0\n0.000000 3.205512 -0.020231\n9.095074 0.000000 0.000000\n0.000000 -0.026679 -4.537158\nTe\n4\ndirect\n0.499904 0.760074 0.488578 Te\n0.500095 0.260075 0.511423 Te\n0.500184 0.009925 0.004290 Te\n0.499815 0.509925 0.995710 Te\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-70999",
"created_at": "2022-09-04T14:35:50.394953Z",
"updated_at": "2022-09-04T14:35:50.394976Z",
"structure_string": "Be1 P1 Rh2\n1.0\n3.062763 0.000000 0.000000\n0.000000 3.062763 0.000000\n0.000000 0.000000 5.302762\nBe P Rh\n1 1 2\ndirect\n0.000000 0.000000 0.483858 Be\n0.500000 0.500000 0.753772 P\n0.000000 0.000000 0.943395 Rh\n0.500000 0.500000 0.318974 Rh\n",
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"spacegroup": 99
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{
"id": "jvasp-5065",
"created_at": "2022-09-04T14:35:50.393017Z",
"updated_at": "2022-09-04T14:35:50.393052Z",
"structure_string": "Ca2 Mn2 Si2\n1.0\n3.970548 0.000000 0.000000\n0.000000 3.970548 0.000000\n0.000000 0.000000 7.387811\nCa Mn Si\n2 2 2\ndirect\n0.500000 0.000000 0.329793 Ca\n0.000000 0.500000 0.670207 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.184873 Si\n0.500000 0.000000 0.815127 Si\n",
"nsites": 6,
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"Mn",
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"formula_full": "Ca2 Mn2 Si2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-90549",
"created_at": "2022-09-04T14:35:50.390206Z",
"updated_at": "2022-09-04T14:35:50.390232Z",
"structure_string": "Er2 Ni2 Ge4\n1.0\n-0.000000 -0.000000 -4.194495\n-4.027362 -0.000000 0.000000\n2.013681 8.378476 -0.000000\nEr Ni Ge\n2 2 4\ndirect\n0.749999 0.108011 0.216021 Er\n0.250000 0.891990 0.783979 Er\n0.749999 0.323441 0.646883 Ni\n0.250000 0.676559 0.353117 Ni\n0.749999 0.459745 0.919489 Ge\n0.250000 0.540255 0.080511 Ge\n0.749999 0.747291 0.494581 Ge\n0.250000 0.252709 0.505419 Ge\n",
"nsites": 8,
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"formula_full": "Er2 Ni2 Ge4",
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{
"id": "jvasp-67888",
"created_at": "2022-09-04T14:35:50.385829Z",
"updated_at": "2022-09-04T14:35:50.385848Z",
"structure_string": "Be1 V2 Hg1\n1.0\n-1.904496 1.904496 3.932747\n1.904496 -1.904496 3.932747\n1.904496 1.904496 -3.932747\nBe V Hg\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 V\n0.250000 0.750001 0.500001 V\n0.750001 0.250000 0.500001 Hg\n",
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"spacegroup": 119
},
{
"id": "jvasp-65637",
"created_at": "2022-09-04T14:35:50.377590Z",
"updated_at": "2022-09-04T14:35:50.377609Z",
"structure_string": "Ba1 Tl1 Br2\n1.0\n4.166114 -0.000000 -0.000000\n0.000000 4.166114 -0.000000\n0.000000 0.000000 7.645792\nBa Tl Br\n1 1 2\ndirect\n0.499999 0.499999 0.000000 Ba\n0.499999 0.499999 0.500000 Tl\n0.000000 0.000000 0.229527 Br\n0.000000 0.000000 0.770473 Br\n",
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{
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"structure_string": "Zr4 Cu4\n1.0\n-3.137660 -4.125430 0.881955\n-3.137660 4.125430 0.881955\n0.036575 0.000000 -5.444781\nZr Cu\n4 4\ndirect\n0.097302 0.097302 0.002333 Zr\n0.594710 0.594710 0.021730 Zr\n0.725773 0.172179 0.404667 Zr\n0.172179 0.725773 0.404667 Zr\n0.277943 0.277943 0.552555 Cu\n0.696368 0.696368 0.562321 Cu\n0.055969 0.556277 0.848093 Cu\n0.556277 0.055969 0.848093 Cu\n",
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{
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"created_at": "2022-09-04T14:35:50.363997Z",
"updated_at": "2022-09-04T14:35:50.364028Z",
"structure_string": "Y1 Be2 Sb1\n1.0\n3.466436 0.000000 -0.000000\n-0.000000 3.466436 -0.000000\n-0.000000 -0.000000 6.199812\nY Be Sb\n1 2 1\ndirect\n0.500001 0.500001 0.000000 Y\n0.000000 0.000000 0.317920 Be\n0.000000 0.000000 0.682079 Be\n0.500001 0.500001 0.500000 Sb\n",
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}