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{
"id": "jvasp-10133",
"created_at": "2022-09-04T14:36:51.412821Z",
"updated_at": "2022-09-04T14:36:51.412848Z",
"structure_string": "Rb4 Cu4 O4\n1.0\n5.344051 -0.000000 2.301904\n2.672025 6.736992 1.150953\n0.006855 -0.000000 7.338353\nRb Cu O\n4 4 4\ndirect\n0.500000 0.304770 0.695229 Rb\n0.804770 0.695229 0.695229 Rb\n0.500000 0.695229 0.304770 Rb\n0.195230 0.304770 0.304770 Rb\n0.137320 0.725361 -0.000001 Cu\n0.862681 0.274639 -0.000001 Cu\n0.137319 0.000000 0.725361 Cu\n0.862680 0.000000 0.274639 Cu\n0.726396 0.273604 0.273603 O\n-0.000000 0.273604 0.726396 O\n0.000001 0.726396 0.273603 O\n0.273604 0.726396 0.726395 O\n",
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{
"id": "jvasp-10132",
"created_at": "2022-09-04T14:38:11.280724Z",
"updated_at": "2022-09-04T14:38:11.280758Z",
"structure_string": "Na4 Cu4 O4\n1.0\n4.385810 0.000000 1.633040\n2.192904 6.261061 0.816520\n0.008156 0.000000 6.684037\nNa Cu O\n4 4 4\ndirect\n0.922250 0.827745 0.827746 Na\n0.250003 0.827745 0.172255 Na\n0.250004 0.172254 0.827746 Na\n0.577742 0.172254 0.172255 Na\n0.899968 0.500000 0.200063 Cu\n0.899969 0.200063 0.500000 Cu\n0.600031 0.799937 0.500000 Cu\n0.600032 0.500000 0.799937 Cu\n0.454784 0.795210 0.795210 O\n0.750005 0.795210 0.204790 O\n0.750006 0.204790 0.795210 O\n0.045205 0.204790 0.204790 O\n",
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"formula_anonymous": "ABC",
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"spacegroup": 139
},
{
"id": "jvasp-10131",
"created_at": "2022-09-04T14:38:07.323203Z",
"updated_at": "2022-09-04T14:38:07.323230Z",
"structure_string": "Hg4 Se2 O8\n1.0\n0.000000 6.434311 -0.029042\n4.640890 0.000000 0.000000\n0.000000 -0.311862 -8.690112\nHg Se O\n4 2 8\ndirect\n0.189394 0.066369 0.474101 Hg\n0.810606 0.066369 0.025898 Hg\n0.810606 0.933631 0.525898 Hg\n0.189394 0.933631 0.974101 Hg\n0.500000 0.455794 0.250000 Se\n0.500000 0.544206 0.750000 Se\n0.502863 0.767690 0.593509 O\n0.497137 0.767690 0.906491 O\n0.497137 0.232310 0.406491 O\n0.502863 0.232310 0.093509 O\n0.720454 0.359950 0.759316 O\n0.279546 0.359950 0.740683 O\n0.720454 0.640050 0.259316 O\n0.279546 0.640050 0.240683 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Hg-O-Se",
"density": 6.962878092179571,
"density_atomic": 0.053942242525091756,
"volume": 259.53685543361985,
"volume_molar": 11.164053398778782,
"formula_full": "Hg4 Se2 O8",
"formula_reduced": "Hg2SeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.184523795238095,
"spacegroup": 13
},
{
"id": "jvasp-10130",
"created_at": "2022-09-04T14:38:12.485468Z",
"updated_at": "2022-09-04T14:38:12.485497Z",
"structure_string": "Hg4 S2 O8\n1.0\n0.000000 6.342576 0.000084\n4.452973 0.000000 0.000000\n0.000000 -0.419383 -8.509224\nHg S O\n4 2 8\ndirect\n0.190224 0.066969 0.469952 Hg\n0.809777 0.066969 0.030049 Hg\n0.809777 0.933030 0.530049 Hg\n0.190224 0.933030 0.969951 Hg\n0.500000 0.440339 0.250000 S\n0.500001 0.559661 0.750000 S\n0.503479 0.762762 0.606555 O\n0.496522 0.762762 0.893445 O\n0.496522 0.237237 0.393445 O\n0.503479 0.237237 0.106555 O\n0.695839 0.385251 0.761806 O\n0.304162 0.385251 0.738193 O\n0.695839 0.614749 0.261807 O\n0.304162 0.614749 0.238194 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Hg-O-S",
"density": 6.871349000185345,
"density_atomic": 0.058253580109892185,
"volume": 240.32857677742325,
"volume_molar": 10.337803700029356,
"formula_full": "Hg4 S2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 13
},
{
"id": "jvasp-101291",
"created_at": "2022-09-04T14:37:46.853521Z",
"updated_at": "2022-09-04T14:37:46.853543Z",
"structure_string": "K4 Mn6 S8\n1.0\n5.934593 0.000000 0.000000\n0.000000 6.903280 -2.072238\n0.000000 0.002163 10.599486\nK Mn S\n4 6 8\ndirect\n0.508109 0.750000 0.250000 K\n0.491890 0.250000 0.750000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.249866 0.967791 0.968958 Mn\n0.249866 0.532208 0.531042 Mn\n0.750135 0.032208 0.031042 Mn\n0.750135 0.467792 0.468958 Mn\n0.249283 0.250000 0.250000 Mn\n0.750716 0.750000 0.750000 Mn\n0.533110 0.723252 0.937163 S\n0.533110 0.776748 0.562838 S\n0.031132 0.955764 0.169662 S\n0.031132 0.544236 0.330338 S\n0.466890 0.223252 0.437163 S\n0.968868 0.455764 0.669662 S\n0.968868 0.044236 0.830338 S\n0.466890 0.276748 0.062838 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "K-Mn-S",
"density": 2.839304519198417,
"density_atomic": 0.04144905828067311,
"volume": 434.2680086508275,
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"formula_full": "K4 Mn6 S8",
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{
"id": "jvasp-10129",
"created_at": "2022-09-04T14:38:11.412309Z",
"updated_at": "2022-09-04T14:38:11.412334Z",
"structure_string": "Sn4 F8\n1.0\n5.081996 -0.000000 0.000000\n-0.000000 5.081996 -0.000000\n0.000000 -0.000000 8.244906\nSn F\n4 8\ndirect\n0.021137 0.021137 0.500000 Sn\n0.478863 0.521138 0.750000 Sn\n0.521138 0.478863 0.250000 Sn\n0.978864 0.978864 0.000000 Sn\n0.749915 0.862730 0.324167 F\n0.250085 0.137271 0.824168 F\n0.862730 0.749915 0.675833 F\n0.362729 0.750086 0.074167 F\n0.137271 0.250085 0.175833 F\n0.249915 0.637272 0.425833 F\n0.750086 0.362729 0.925833 F\n0.637272 0.249915 0.574167 F\n",
"nsites": 12,
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"elements": [
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"F"
],
"chemical_system": "F-Sn",
"density": 4.888128367371162,
"density_atomic": 0.056354279244818284,
"volume": 212.93857646317758,
"volume_molar": 10.686217339127321,
"formula_full": "Sn4 F8",
"formula_reduced": "SnF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0007766666666666,
"spacegroup": 92
},
{
"id": "jvasp-101289",
"created_at": "2022-09-04T14:38:15.645313Z",
"updated_at": "2022-09-04T14:38:15.645334Z",
"structure_string": "Tc4 P12\n1.0\n3.139276 -0.000000 0.000000\n0.000000 5.183310 0.000000\n0.000000 0.000000 15.514215\nTc P\n4 12\ndirect\n0.250000 0.349933 0.650642 Tc\n0.750001 0.650067 0.349357 Tc\n0.750001 0.849933 0.849357 Tc\n0.250000 0.150067 0.150643 Tc\n0.250000 0.521621 0.793071 P\n0.750001 0.478379 0.206929 P\n0.750001 0.021621 0.706928 P\n0.250000 0.978379 0.293071 P\n0.250000 0.352615 0.012848 P\n0.750001 0.647385 0.987152 P\n0.750001 0.852615 0.487152 P\n0.250000 0.147385 0.512847 P\n0.250000 0.321982 0.381700 P\n0.750001 0.678018 0.618300 P\n0.750001 0.821982 0.118300 P\n0.250000 0.178018 0.881700 P\n",
"nsites": 16,
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"elements": [
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"P"
],
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"density": 5.0233906237217925,
"density_atomic": 0.06338018368254889,
"volume": 252.44483481049681,
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"formula_full": "Tc4 P12",
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"spacegroup": 62
},
{
"id": "jvasp-101284",
"created_at": "2022-09-04T14:37:46.842295Z",
"updated_at": "2022-09-04T14:37:46.842328Z",
"structure_string": "Sm1 Fe2 Ge2\n1.0\n3.825704 -0.000000 -1.367643\n-0.488917 3.794334 -1.367643\n-0.099904 -0.113604 5.755171\nSm Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500001 Fe\n0.634831 0.634831 0.269663 Ge\n0.365169 0.365169 0.730338 Ge\n",
"nsites": 5,
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"elements": [
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"Fe",
"Ge"
],
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"density": 8.21324326710399,
"density_atomic": 0.06071404888875761,
"volume": 82.35326240819771,
"volume_molar": 9.918858765347663,
"formula_full": "Sm1 Fe2 Ge2",
"formula_reduced": "Sm(FeGe)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-101283",
"created_at": "2022-09-04T14:38:15.564837Z",
"updated_at": "2022-09-04T14:38:15.564865Z",
"structure_string": "Ba1 Ge3 Pt1\n1.0\n4.304191 -0.000000 -1.752943\n-0.713912 4.244572 -1.752943\n-0.011938 -0.014113 6.131432\nBa Ge Pt\n1 3 1\ndirect\n0.000527 0.000527 0.001054 Ba\n0.753659 0.253659 0.507317 Ge\n0.253659 0.753659 0.507317 Ge\n0.399846 0.399847 0.799693 Ge\n0.648010 0.648010 0.296021 Pt\n",
"nsites": 5,
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],
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"density": 8.17357754141967,
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"volume": 111.80491289525571,
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"formula_full": "Ba1 Ge3 Pt1",
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"spacegroup": 107
},
{
"id": "jvasp-101282",
"created_at": "2022-09-04T14:38:15.556828Z",
"updated_at": "2022-09-04T14:38:15.556854Z",
"structure_string": "Sn14 Ru6\n1.0\n7.747744 -0.000000 -2.739242\n-3.873872 6.709743 -2.739242\n-0.000000 -0.000000 8.217724\nSn Ru\n14 6\ndirect\n0.500000 0.250000 0.750000 Sn\n0.000000 0.000000 0.678011 Sn\n0.000000 0.678011 0.000000 Sn\n0.000000 0.000000 0.321988 Sn\n0.000000 0.321988 0.000000 Sn\n0.321988 0.000000 0.000000 Sn\n0.321988 0.321988 0.321988 Sn\n0.250000 0.500000 0.750000 Sn\n0.750000 0.500000 0.250000 Sn\n0.678011 0.678011 0.678012 Sn\n0.500000 0.750000 0.250000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.678011 0.000000 0.000000 Sn\n0.000000 0.655045 0.655045 Ru\n0.344955 0.344955 0.000000 Ru\n0.655045 0.655045 0.000000 Ru\n0.655045 0.000000 0.655045 Ru\n0.344955 0.000000 0.344955 Ru\n0.000000 0.344955 0.344955 Ru\n",
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"volume": 427.20143148913536,
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"formula_full": "Sn14 Ru6",
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"spacegroup": 229
},
{
"id": "jvasp-101281",
"created_at": "2022-09-04T14:37:46.764139Z",
"updated_at": "2022-09-04T14:37:46.764152Z",
"structure_string": "Ce1 Ge2 Ru2\n1.0\n3.986285 0.000000 -1.558698\n-0.609475 3.939418 -1.558698\n-0.019875 -0.023186 5.825873\nCe Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.630085 0.630084 0.260167 Ge\n0.369916 0.369916 0.739832 Ge\n0.750000 0.250000 0.499999 Ru\n0.250001 0.750000 0.500000 Ru\n",
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"formula_full": "Ce1 Ge2 Ru2",
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"spacegroup": 139
},
{
"id": "jvasp-101280",
"created_at": "2022-09-04T14:38:17.040334Z",
"updated_at": "2022-09-04T14:38:17.040344Z",
"structure_string": "Pb4 Se4 O16\n1.0\n7.020790 0.002585 0.000000\n-1.639631 7.006080 0.000000\n0.000000 0.000000 7.463274\nPb Se O\n4 4 16\ndirect\n0.402604 0.218287 0.148311 Pb\n0.597396 0.781714 0.851689 Pb\n0.902604 0.718287 0.351689 Pb\n0.097396 0.281714 0.648311 Pb\n0.880571 0.196195 0.163859 Se\n0.619430 0.303806 0.663859 Se\n0.119430 0.803806 0.836141 Se\n0.380571 0.696194 0.336141 Se\n0.484223 0.617587 0.156803 O\n0.015777 0.882414 0.656803 O\n0.515777 0.382414 0.843196 O\n0.984223 0.117587 0.343197 O\n0.285290 0.884279 0.293141 O\n0.449720 0.262167 0.503155 O\n0.050280 0.237833 0.003155 O\n0.680667 0.026018 0.109621 O\n0.819333 0.473983 0.609621 O\n0.319333 0.973983 0.890379 O\n0.180667 0.526018 0.390379 O\n0.785290 0.384279 0.206859 O\n0.714710 0.115722 0.706858 O\n0.214710 0.615722 0.793141 O\n0.949720 0.762168 0.996844 O\n0.550280 0.737833 0.496845 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.334972935758361,
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"volume": 367.1367692732158,
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"formula_full": "Pb4 Se4 O16",
"formula_reduced": "PbSeO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.918409697777778,
"spacegroup": 14
}
]
}