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{
"id": "jvasp-117761",
"created_at": "2022-09-04T14:38:28.333479Z",
"updated_at": "2022-09-04T14:38:28.333501Z",
"structure_string": "Rb1 Ca1 Br1\n1.0\n6.191526 -0.000000 0.000000\n-3.095763 5.362019 0.000000\n0.000000 -0.000000 4.007685\nRb Ca Br\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Rb\n0.333334 0.666666 0.000000 Ca\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Rb3 Ga1 Cl6\n1.0\n6.593621 -0.000000 3.806829\n2.197874 6.216526 3.806829\n-0.000000 -0.000000 7.613658\nRb Ga Cl\n3 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.779042 0.220958 0.220958 Cl\n0.220957 0.220958 0.779043 Cl\n0.220957 0.779043 0.779043 Cl\n0.220957 0.779043 0.220958 Cl\n0.779042 0.220958 0.779043 Cl\n0.779042 0.779043 0.220958 Cl\n",
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{
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"structure_string": "Ba2 Cd2 Ge2\n1.0\n2.369888 -4.104766 -0.000000\n2.369888 4.104766 -0.000000\n-0.000000 0.000000 9.537622\nBa Cd Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666668 0.750000 Cd\n0.666668 0.333333 0.250000 Cd\n0.666668 0.333333 0.750000 Ge\n0.333333 0.666668 0.250000 Ge\n",
"nsites": 6,
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},
{
"id": "jvasp-40505",
"created_at": "2022-09-04T14:38:06.123378Z",
"updated_at": "2022-09-04T14:38:06.123395Z",
"structure_string": "Ba2 Hg6\n1.0\n3.613616 -6.258967 0.000000\n3.613616 6.258967 0.000000\n-0.000000 -0.000000 5.410766\nBa Hg\n2 6\ndirect\n0.333333 0.666668 0.750001 Ba\n0.666668 0.333333 0.250000 Ba\n0.695259 0.847630 0.250000 Hg\n0.152371 0.847630 0.250000 Hg\n0.152371 0.304742 0.250000 Hg\n0.304742 0.152371 0.750001 Hg\n0.847630 0.152371 0.750001 Hg\n0.847630 0.695259 0.750001 Hg\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ba-Hg",
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"density_atomic": 0.03268560866462973,
"volume": 244.75603566339848,
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"formula_full": "Ba2 Hg6",
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"spacegroup": 194
},
{
"id": "jvasp-14766",
"created_at": "2022-09-04T14:38:07.799122Z",
"updated_at": "2022-09-04T14:38:07.799139Z",
"structure_string": "Ca2 Ag2\n1.0\n3.796300 -0.000000 -1.344627\n-0.000000 4.660555 0.000000\n-0.023404 -0.000000 5.965307\nCa Ag\n2 2\ndirect\n0.859524 0.250000 0.719046 Ca\n0.140477 0.749999 0.280954 Ca\n0.577919 0.250000 0.155837 Ag\n0.422082 0.749999 0.844164 Ag\n",
"nsites": 4,
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"density": 4.661824004272796,
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"volume": 105.39670507931986,
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"formula_full": "Ca2 Ag2",
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"formula_anonymous": "AB",
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"spacegroup": 63
},
{
"id": "jvasp-108846",
"created_at": "2022-09-04T14:38:16.709704Z",
"updated_at": "2022-09-04T14:38:16.709734Z",
"structure_string": "Na2 Er1 Cu1 Cl6\n1.0\n6.197342 -0.000000 3.578037\n2.065781 5.842910 3.578037\n-0.000000 -0.000000 7.156075\nNa Er Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cu\n0.745188 0.254811 0.254812 Cl\n0.254811 0.254811 0.745188 Cl\n0.254811 0.745188 0.745189 Cl\n0.254811 0.745188 0.254812 Cl\n0.745188 0.254811 0.745189 Cl\n0.745188 0.745188 0.254812 Cl\n",
"nsites": 10,
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"formula_full": "Na2 Er1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-36986",
"created_at": "2022-09-04T14:38:07.124998Z",
"updated_at": "2022-09-04T14:38:07.125011Z",
"structure_string": "Tl2 Ge2 Cl6\n1.0\n0.000000 5.723479 -0.339915\n6.940941 0.000000 0.000000\n0.000000 -2.352377 -7.111246\nTl Ge Cl\n2 2 6\ndirect\n0.674901 0.250000 0.791656 Tl\n0.325098 0.750000 0.208344 Tl\n0.924043 0.250000 0.387872 Ge\n0.075956 0.750000 0.612128 Ge\n0.803469 -0.001848 0.172532 Cl\n0.196530 0.498152 0.827468 Cl\n0.672684 0.750000 0.638677 Cl\n0.327316 0.250000 0.361323 Cl\n0.196530 0.001848 0.827468 Cl\n0.803469 0.501848 0.172532 Cl\n",
"nsites": 10,
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"elements": [
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"Ge",
"Cl"
],
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"density_atomic": 0.03471574445443824,
"volume": 288.05373922268143,
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"formula_full": "Tl2 Ge2 Cl6",
"formula_reduced": "TlGeCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 11
},
{
"id": "jvasp-109343",
"created_at": "2022-09-04T14:38:07.120741Z",
"updated_at": "2022-09-04T14:38:07.120751Z",
"structure_string": "Nd3 Cd3 Au3\n1.0\n7.908933 -0.000000 0.000000\n-3.954466 6.849337 0.000000\n-0.000000 -0.000000 4.042788\nNd Cd Au\n3 3 3\ndirect\n0.596316 0.000000 -0.000000 Nd\n-0.000000 0.596317 -0.000000 Nd\n0.403683 0.403684 -0.000000 Nd\n0.258404 0.000000 0.500000 Cd\n-0.000000 0.258404 0.500000 Cd\n0.741595 0.741596 0.500000 Cd\n0.333333 0.666667 0.500000 Au\n0.666666 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Au-Cd-Nd",
"density": 10.318456427324332,
"density_atomic": 0.041095579621752046,
"volume": 219.0016562082085,
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"formula_full": "Nd3 Cd3 Au3",
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"spacegroup": 189
},
{
"id": "jvasp-109504",
"created_at": "2022-09-04T14:38:28.090583Z",
"updated_at": "2022-09-04T14:38:28.090609Z",
"structure_string": "Ca2 Ga1 Hg1\n1.0\n4.541788 -0.000000 2.622203\n1.513929 4.282039 2.622203\n-0.000000 -0.000000 5.244405\nCa Ga Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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],
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"density": 5.705911181554406,
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"volume": 101.99378287092364,
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"formula_full": "Ca2 Ga1 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-107819",
"created_at": "2022-09-04T14:38:17.881453Z",
"updated_at": "2022-09-04T14:38:17.881478Z",
"structure_string": "K2 Ag1 Sb1 Cl6\n1.0\n6.478854 -0.000000 3.740568\n2.159618 6.108322 3.740568\n-0.000000 -0.000000 7.481136\nK Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Sb\n0.750098 0.249901 0.249902 Cl\n0.249902 0.249901 0.750099 Cl\n0.249902 0.750098 0.750099 Cl\n0.249902 0.750098 0.249902 Cl\n0.750098 0.249901 0.750099 Cl\n0.750098 0.750098 0.249902 Cl\n",
"nsites": 10,
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"density": 2.919563162395986,
"density_atomic": 0.03377632027133088,
"volume": 296.0654067603668,
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"formula_full": "K2 Ag1 Sb1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109885",
"created_at": "2022-09-04T14:38:07.114089Z",
"updated_at": "2022-09-04T14:38:07.114118Z",
"structure_string": "Rb2 Sc1 Ag1 Br6\n1.0\n6.675413 -0.000000 3.854051\n2.225138 6.293639 3.854051\n-0.000000 -0.000000 7.708103\nRb Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.757475 0.242525 0.242524 Br\n0.242525 0.242525 0.757475 Br\n0.242525 0.757475 0.757475 Br\n0.242525 0.757475 0.242524 Br\n0.757475 0.242525 0.757475 Br\n0.757475 0.757475 0.242524 Br\n",
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},
{
"id": "jvasp-25522",
"created_at": "2022-09-04T14:38:12.173855Z",
"updated_at": "2022-09-04T14:38:12.173885Z",
"structure_string": "Na4 Te4 F20\n1.0\n5.892927 0.000000 0.000000\n0.000000 7.078013 0.000000\n0.000000 0.000000 10.351515\nNa Te F\n4 4 20\ndirect\n0.250000 0.318753 0.997247 Na\n0.750000 0.681246 0.002754 Na\n0.750000 0.818753 0.502754 Na\n0.250000 0.181246 0.497247 Na\n0.250000 0.648399 0.265183 Te\n0.750000 0.351601 0.734817 Te\n0.750000 0.148399 0.234817 Te\n0.250000 0.851600 0.765183 Te\n0.513959 0.140546 0.098970 F\n0.021221 0.547246 0.134689 F\n0.521221 0.452754 0.865311 F\n0.478780 0.547246 0.134689 F\n0.478780 0.952754 0.634689 F\n0.978780 0.452754 0.865311 F\n0.013958 0.859454 0.901030 F\n0.978780 0.047246 0.365311 F\n0.486042 0.640546 0.401030 F\n0.513959 0.359454 0.598970 F\n0.486042 0.859454 0.901030 F\n0.986042 0.140546 0.098970 F\n0.021221 0.952754 0.634689 F\n0.013958 0.640546 0.401030 F\n0.250000 0.118055 0.805267 F\n0.750000 0.881945 0.194733 F\n0.750000 0.618055 0.694734 F\n0.250000 0.381945 0.305267 F\n0.986042 0.359454 0.598970 F\n0.521221 0.047246 0.365311 F\n",
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}
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}