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{
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{
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"structure_string": "K1 Ni1 P3 O9\n1.0\n5.993689 0.001396 -1.843036\n-2.495301 5.449566 -1.843036\n0.000895 0.001396 6.270653\nK Ni P O\n1 1 3 9\ndirect\n0.495091 0.495091 0.495090 K\n0.003081 0.003081 0.003081 Ni\n0.027689 0.898782 0.479139 P\n0.898782 0.479140 0.027688 P\n0.479141 0.027689 0.898781 P\n0.368663 0.102064 0.073975 O\n0.073976 0.368663 0.102063 O\n0.269552 0.864066 0.623425 O\n0.895546 0.945237 0.639499 O\n0.945237 0.639501 0.895544 O\n0.864066 0.623427 0.269551 O\n0.639501 0.895546 0.945235 O\n0.102064 0.073976 0.368663 O\n0.623427 0.269552 0.864065 O\n",
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{
"id": "jvasp-109492",
"created_at": "2022-09-04T14:38:18.961814Z",
"updated_at": "2022-09-04T14:38:18.961825Z",
"structure_string": "K1 Ni1 Te1 O6\n1.0\n5.055826 0.000000 0.000000\n-2.527912 4.378474 0.000000\n0.000000 0.000000 5.960764\nK Ni Te O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333334 0.666666 0.500000 Ni\n0.666667 0.333333 0.500000 Te\n0.372441 0.987921 0.681973 O\n0.012078 0.384518 0.681973 O\n0.615482 0.627559 0.681973 O\n0.012078 0.627559 0.318027 O\n0.615482 0.987921 0.318027 O\n0.372441 0.384518 0.318027 O\n",
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{
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"created_at": "2022-09-04T14:37:45.995806Z",
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"structure_string": "K6 Np2 H12 O16\n1.0\n0.000000 7.583018 -0.019755\n8.264212 0.000000 0.000000\n0.000000 -3.575172 -6.949843\nK Np H O\n6 2 12 16\ndirect\n0.000000 0.000000 0.500000 K\n0.584909 0.192279 0.540973 K\n0.415091 0.807720 0.459027 K\n0.415091 0.692279 0.959027 K\n0.000000 0.500000 0.000000 K\n0.584909 0.307720 0.040973 K\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.573880 0.523593 0.369776 H\n0.426121 0.023593 0.130224 H\n0.647064 0.966912 0.175620 H\n0.174758 0.291734 0.825391 H\n0.647064 0.533087 0.675620 H\n0.426121 0.476406 0.630224 H\n0.352937 0.466912 0.324380 H\n0.825243 0.791734 0.674609 H\n0.825243 0.708266 0.174610 H\n0.352937 0.033087 0.824380 H\n0.174758 0.208266 0.325391 H\n0.573880 0.976406 0.869776 H\n0.138158 0.801416 0.076195 O\n0.442383 0.492177 0.264176 O\n0.861843 0.301417 0.423805 O\n0.807103 0.906019 0.702977 O\n0.798986 0.921737 0.083618 O\n0.861843 0.198583 0.923805 O\n0.201015 0.078262 0.916382 O\n0.192897 0.093980 0.297023 O\n0.798986 0.578262 0.583618 O\n0.138158 0.698583 0.576195 O\n0.201015 0.421738 0.416382 O\n0.192897 0.406020 0.797023 O\n0.807103 0.593980 0.202978 O\n0.442383 0.007823 0.764176 O\n0.557617 0.507823 0.735824 O\n0.557617 0.992176 0.235824 O\n",
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{
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"created_at": "2022-09-04T14:37:03.723803Z",
"updated_at": "2022-09-04T14:37:03.723827Z",
"structure_string": "K2 Os1 Cl4 O2\n1.0\n5.863889 0.107106 -2.788500\n-3.551876 5.358915 -0.915758\n0.070990 -0.107106 6.492757\nK Os Cl O\n2 1 4 2\ndirect\n0.499999 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.510390 0.755195 0.755196 Cl\n0.489609 0.244804 0.244804 Cl\n-0.000001 0.244803 0.755196 Cl\n-0.000001 0.755195 0.244803 Cl\n-0.000001 0.790654 0.790655 O\n-0.000000 0.209344 0.209344 O\n",
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{
"id": "jvasp-86821",
"created_at": "2022-09-04T14:35:42.645570Z",
"updated_at": "2022-09-04T14:35:42.645583Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.206559 0.000000 0.000000\n0.000000 7.440443 -2.193160\n0.000000 0.582262 7.735058\nK Os N Cl\n4 2 2 10\ndirect\n0.874628 0.562501 0.437499 K\n0.561488 0.095605 0.904395 K\n0.374628 0.437498 0.562501 K\n0.061488 0.904394 0.095605 K\n0.521472 0.765196 0.234804 Os\n0.021472 0.234804 0.765196 Os\n0.214559 0.192032 0.807968 N\n0.714559 0.807967 0.192032 N\n0.914958 0.945369 0.721614 Cl\n0.548952 0.455255 0.204838 Cl\n0.214034 0.679531 0.320469 Cl\n0.414958 0.721614 0.945369 Cl\n0.714034 0.320469 0.679531 Cl\n0.548952 0.795162 0.544744 Cl\n0.414958 0.054631 0.278386 Cl\n0.048952 0.204837 0.455256 Cl\n0.048952 0.544744 0.795163 Cl\n0.914958 0.278386 0.054631 Cl\n",
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{
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"created_at": "2022-09-04T14:35:51.511008Z",
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"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.204728 0.000000 0.000000\n0.000000 7.441099 -2.194697\n0.000000 0.581057 7.736215\nK Os N Cl\n4 2 2 10\ndirect\n0.874545 0.562503 0.437497 K\n0.561549 0.095502 0.904498 K\n0.374545 0.437497 0.562503 K\n0.061549 0.904499 0.095501 K\n0.521467 0.765085 0.234915 Os\n0.021467 0.234916 0.765084 Os\n0.214635 0.192232 0.807768 N\n0.714635 0.807769 0.192231 N\n0.915044 0.945463 0.721484 Cl\n0.548878 0.455142 0.204899 Cl\n0.213963 0.679597 0.320403 Cl\n0.415044 0.721485 0.945462 Cl\n0.713964 0.320404 0.679596 Cl\n0.548878 0.795101 0.544858 Cl\n0.415044 0.054537 0.278515 Cl\n0.048878 0.204900 0.455141 Cl\n0.048878 0.544859 0.795100 Cl\n0.915044 0.278515 0.054537 Cl\n",
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{
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"structure_string": "K2 P4 Au2 S14\n1.0\n3.932615 4.603190 -0.038080\n-3.932614 4.603190 0.038078\n-0.618569 -0.000002 14.994323\nK P Au S\n2 4 2 14\ndirect\n0.245422 0.245422 0.750000 K\n0.754578 0.754578 0.250000 K\n0.647965 0.684449 0.638136 P\n0.684449 0.647966 0.861864 P\n0.352034 0.315551 0.361864 P\n0.315551 0.352035 0.138136 P\n0.000001 0.499999 0.500000 Au\n0.499999 0.000000 0.000000 Au\n0.155979 0.230759 0.029744 S\n0.230759 0.155979 0.470256 S\n0.844021 0.769242 0.970256 S\n0.769242 0.844022 0.529744 S\n0.643567 0.206740 0.115131 S\n0.206740 0.643568 0.384869 S\n0.730500 0.323781 0.845120 S\n0.793260 0.356432 0.615131 S\n0.269500 0.676219 0.154880 S\n0.815211 0.815212 0.750000 S\n0.676220 0.269500 0.345120 S\n0.323781 0.730500 0.654880 S\n0.356432 0.793261 0.884869 S\n0.184788 0.184789 0.250000 S\n",
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{
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{
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"created_at": "2022-09-04T14:37:39.515515Z",
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{
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"created_at": "2022-09-04T14:36:17.623837Z",
"updated_at": "2022-09-04T14:36:17.623858Z",
"structure_string": "K8 P8 H12 O30\n1.0\n7.660316 3.442893 -4.642139\n-7.660316 3.442893 4.642139\n-0.092702 0.000000 14.179173\nK P H O\n8 8 12 30\ndirect\n0.817771 0.366296 0.873577 K\n0.366297 0.817771 0.626423 K\n0.182228 0.633703 0.126423 K\n0.633703 0.182228 0.373577 K\n0.193727 0.232728 0.099858 K\n0.232728 0.193727 0.400142 K\n0.806272 0.767271 0.900142 K\n0.767272 0.806272 0.599858 K\n0.606266 0.271605 0.092762 P\n0.271606 0.606266 0.407238 P\n0.393733 0.728394 0.907238 P\n0.728394 0.393733 0.592762 P\n0.044236 0.764058 0.281934 P\n0.235941 0.955763 0.781934 P\n0.955763 0.235941 0.718065 P\n0.764058 0.044236 0.218065 P\n0.376274 0.090115 0.962369 H\n0.528109 0.629442 0.212528 H\n0.629442 0.528109 0.287472 H\n0.471890 0.370557 0.787472 H\n0.370557 0.471890 0.712527 H\n0.090115 0.376273 0.537631 H\n0.909884 0.623726 0.462369 H\n0.608443 0.782022 0.354976 H\n0.782022 0.608442 0.145024 H\n0.391557 0.217977 0.645024 H\n0.217977 0.391557 0.854976 H\n0.623726 0.909884 0.037631 H\n0.672395 0.144877 0.206495 O\n0.626381 0.412278 0.635244 O\n0.412279 0.626380 0.864756 O\n0.373619 0.587721 0.364756 O\n0.587721 0.373618 0.135244 O\n0.583687 0.234539 0.521905 O\n0.765460 0.416312 0.021905 O\n0.416312 0.765460 0.478095 O\n0.915037 0.625037 0.536619 O\n0.625037 0.915037 0.963381 O\n0.084962 0.374962 0.463381 O\n0.374963 0.084962 0.036619 O\n0.234539 0.583687 0.978095 O\n0.144877 0.672395 0.293505 O\n0.079157 0.238082 0.844200 O\n0.855122 0.327604 0.706495 O\n0.986848 0.217461 0.200662 O\n0.217461 0.986848 0.299338 O\n0.013151 0.782538 0.799338 O\n0.782539 0.013151 0.700662 O\n0.598912 0.885319 0.143177 O\n0.885319 0.598912 0.356823 O\n0.401087 0.114680 0.856823 O\n0.114681 0.401087 0.643177 O\n0.761917 0.920842 0.344200 O\n0.920842 0.761917 0.155800 O\n0.238083 0.079157 0.655800 O\n0.509705 0.509704 0.750000 O\n0.327604 0.855122 0.793505 O\n0.490295 0.490294 0.250000 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.3464300688109674,
"density_atomic": 0.07785759041822331,
"volume": 744.9498461029248,
"volume_molar": 7.734815228227846,
"formula_full": "K8 P8 H12 O30",
"formula_reduced": "K4P4(H2O5)3",
"formula_anonymous": "A4B4C6D15",
"energy_above_hull": 2.581257120689654,
"spacegroup": 15
}
]
}