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{
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{
"id": "jvasp-18362",
"created_at": "2022-09-04T14:38:09.324215Z",
"updated_at": "2022-09-04T14:38:09.324249Z",
"structure_string": "Rb3 Bi1\n1.0\n5.479726 -0.000000 3.163722\n1.826576 5.166335 3.163722\n-0.000000 -0.000000 6.327443\nRb Bi\n3 1\ndirect\n0.750001 0.750001 0.749998 Rb\n0.500001 0.500000 0.499999 Rb\n0.250000 0.250000 0.249999 Rb\n0.000000 0.000000 0.000000 Bi\n",
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{
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"structure_string": "Y2 Zn17\n1.0\n6.735910 0.002757 0.854771\n0.753503 6.693633 0.854771\n0.003084 0.002757 6.789928\nY Zn\n2 17\ndirect\n0.334190 0.334191 0.334191 Y\n0.665809 0.665810 0.665809 Y\n0.837548 0.354423 0.354423 Zn\n0.162451 0.645577 0.645577 Zn\n0.645577 0.645577 0.162451 Zn\n0.645577 0.162452 0.645577 Zn\n0.702698 0.000000 0.297302 Zn\n-0.000001 0.297302 0.702698 Zn\n0.297302 0.702698 -0.000000 Zn\n0.354422 0.354423 0.837549 Zn\n0.702698 0.297302 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.899853 0.899854 0.899854 Zn\n0.100146 0.100146 0.100146 Zn\n0.354422 0.837549 0.354423 Zn\n-0.000000 0.702698 0.297302 Zn\n0.297301 0.000000 0.702698 Zn\n",
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{
"id": "jvasp-37248",
"created_at": "2022-09-04T14:38:05.360932Z",
"updated_at": "2022-09-04T14:38:05.360954Z",
"structure_string": "Sm1 Ho1 Hg2\n1.0\n-0.000000 3.723176 3.723176\n3.723176 -0.000000 3.723176\n3.723176 3.723176 0.000000\nSm Ho Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Ho\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.525946696812419,
"density_atomic": 0.038751569457586656,
"volume": 103.2216257557768,
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"formula_full": "Sm1 Ho1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-117723",
"created_at": "2022-09-04T14:38:26.680069Z",
"updated_at": "2022-09-04T14:38:26.680102Z",
"structure_string": "Rb1 Bi1 F1\n1.0\n4.514914 1.912834 0.000000\n2.204991 6.906318 0.000000\n0.000000 0.000000 3.404642\nRb Bi F\n1 1 1\ndirect\n-0.080677 0.458027 0.000000 Rb\n-0.080542 -0.042005 0.000000 Bi\n0.419436 -0.041985 0.000000 F\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.669731995566881,
"density_atomic": 0.03267917770873984,
"volume": 91.80157550897215,
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"formula_full": "Rb1 Bi1 F1",
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"formula_anonymous": "ABC",
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"spacegroup": 47
},
{
"id": "jvasp-24279",
"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.0292411315570025,
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"volume": 314.0114669156414,
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"formula_full": "Ni4 Hg4 S2 F12",
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{
"id": "jvasp-18053",
"created_at": "2022-09-04T14:38:09.289227Z",
"updated_at": "2022-09-04T14:38:09.289250Z",
"structure_string": "Na2 In4 Au2\n1.0\n4.488927 0.000000 0.000000\n-2.244463 5.294781 0.000000\n0.000000 -0.000000 8.070702\nNa In Au\n2 4 2\ndirect\n0.569987 0.139973 0.250000 Na\n0.430014 0.860027 0.750000 Na\n0.138421 0.276843 0.949816 In\n0.861580 0.723156 0.050184 In\n0.861580 0.723156 0.449816 In\n0.138421 0.276843 0.550184 In\n0.284346 0.568689 0.250000 Au\n0.715656 0.431310 0.750000 Au\n",
"nsites": 8,
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"density": 7.783880111923,
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"volume": 191.82352015273892,
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"formula_full": "Na2 In4 Au2",
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"spacegroup": 63
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{
"id": "jvasp-109508",
"created_at": "2022-09-04T14:38:16.986917Z",
"updated_at": "2022-09-04T14:38:16.986946Z",
"structure_string": "Ca1 Ho1 Hg2\n1.0\n4.539178 -0.000000 2.620696\n1.513059 4.279578 2.620696\n-0.000000 -0.000000 5.241391\nCa Ho Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750001 Hg\n",
"nsites": 4,
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"elements": [
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"Ho",
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],
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"density": 9.88625807185026,
"density_atomic": 0.03928577028270224,
"volume": 101.81803668900503,
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"formula_full": "Ca1 Ho1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-108973",
"created_at": "2022-09-04T14:38:18.180453Z",
"updated_at": "2022-09-04T14:38:18.180482Z",
"structure_string": "K3 Ru1 F6\n1.0\n5.442484 -0.000000 3.142219\n1.814161 5.131223 3.142219\n-0.000000 -0.000000 6.284439\nK Ru F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750001 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Ru\n0.225557 0.225557 0.774443 F\n0.225557 0.774442 0.774443 F\n0.774442 0.774442 0.225558 F\n0.225557 0.774442 0.225558 F\n0.774442 0.225557 0.774443 F\n0.774442 0.225557 0.225558 F\n",
"nsites": 10,
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"elements": [
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"density": 3.144612714104633,
"density_atomic": 0.0569790802570915,
"volume": 175.5030083827199,
"volume_molar": 10.569038202841993,
"formula_full": "K3 Ru1 F6",
"formula_reduced": "K3RuF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-5812",
"created_at": "2022-09-04T14:38:04.461806Z",
"updated_at": "2022-09-04T14:38:04.461827Z",
"structure_string": "Ga2 Pd1 Br8\n1.0\n7.116660 -0.009915 0.453188\n0.258448 6.633327 3.246533\n-0.014347 0.141189 7.388346\nGa Pd Br\n2 1 8\ndirect\n0.665727 0.214481 0.214482 Ga\n0.334273 0.785519 0.785518 Ga\n0.000000 0.000000 0.000000 Pd\n0.145648 0.105161 0.655428 Br\n0.145648 0.655428 0.105161 Br\n0.854352 0.894839 0.344573 Br\n0.306650 0.605665 0.605665 Br\n0.854352 0.344572 0.894840 Br\n0.361722 0.160904 0.160904 Br\n0.638278 0.839096 0.839096 Br\n0.693350 0.394335 0.394335 Br\n",
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"elements": [
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],
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"density": 4.252724331464184,
"density_atomic": 0.031828740999352755,
"volume": 345.59959503970606,
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"formula_full": "Ga2 Pd1 Br8",
"formula_reduced": "Ga2PdBr8",
"formula_anonymous": "AB2C8",
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"spacegroup": 12
},
{
"id": "jvasp-20309",
"created_at": "2022-09-04T14:38:17.136752Z",
"updated_at": "2022-09-04T14:38:17.136772Z",
"structure_string": "K1 F1\n1.0\n3.261967 0.000000 1.883297\n1.087322 3.075412 1.883297\n0.000000 0.000000 3.766595\nK F\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 F\n",
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},
{
"id": "jvasp-109554",
"created_at": "2022-09-04T14:38:17.011038Z",
"updated_at": "2022-09-04T14:38:17.011062Z",
"structure_string": "Li1 Mg2 Ni1\n1.0\n3.852081 -0.000000 2.224000\n1.284027 3.631777 2.224000\n-0.000000 -0.000000 4.448000\nLi Mg Ni\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750001 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Ni\n",
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"volume": 62.22707154346378,
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"formula_full": "Li1 Mg2 Ni1",
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},
{
"id": "jvasp-109452",
"created_at": "2022-09-04T14:38:16.358519Z",
"updated_at": "2022-09-04T14:38:16.358541Z",
"structure_string": "K2 Ga1 Au1 I6\n1.0\n7.074707 -0.000000 4.084584\n2.358236 6.670097 4.084584\n-0.000000 -0.000000 8.169168\nK Ga Au I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Au\n0.751126 0.248875 0.248874 I\n0.248875 0.248875 0.751125 I\n0.248875 0.751126 0.751125 I\n0.248875 0.751126 0.248874 I\n0.751126 0.248875 0.751125 I\n0.751126 0.751126 0.248873 I\n",
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"volume": 385.4947211888793,
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"formula_full": "K2 Ga1 Au1 I6",
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}
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}