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{
"id": "jvasp-98331",
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"structure_string": "Cu4 H16 Se4 O20\n1.0\n6.628037 0.000000 0.000000\n0.000000 9.157530 0.000000\n0.000000 0.000000 7.388302\nCu H Se O\n4 16 4 20\ndirect\n0.973061 0.349299 0.708741 Cu\n0.526940 0.650701 0.208741 Cu\n0.473061 0.150701 0.291259 Cu\n0.026940 0.849299 0.791259 Cu\n0.315811 0.071607 0.902631 H\n0.184189 0.928393 0.402631 H\n0.815812 0.428393 0.097369 H\n0.684189 0.571607 0.597369 H\n0.258206 0.098384 0.701674 H\n0.241795 0.901616 0.201675 H\n0.758206 0.401616 0.298325 H\n0.741795 0.598384 0.798325 H\n0.366845 0.305524 0.568066 H\n0.633156 0.805524 0.931934 H\n0.866845 0.194476 0.431934 H\n0.942236 0.792300 0.129904 H\n0.557765 0.207700 0.629904 H\n0.442235 0.707700 0.870095 H\n0.057765 0.292300 0.370096 H\n0.133156 0.694476 0.068066 H\n0.730143 0.888506 0.460516 Se\n0.769858 0.111494 0.960516 Se\n0.230143 0.611494 0.539484 Se\n0.269857 0.388506 0.039484 Se\n0.698790 0.432966 0.182149 O\n0.801211 0.567034 0.682149 O\n0.066800 0.793044 0.050057 O\n0.433200 0.206956 0.550057 O\n0.566800 0.706956 0.949942 O\n0.933201 0.293044 0.449942 O\n0.733620 0.060709 0.355743 O\n0.766381 0.939291 0.855743 O\n0.301210 0.932966 0.317851 O\n0.233620 0.439291 0.644256 O\n0.756769 0.777105 0.270005 O\n0.743232 0.222895 0.770005 O\n0.256769 0.722895 0.729994 O\n0.243231 0.277105 0.229994 O\n0.979653 0.889940 0.533954 O\n0.520348 0.110060 0.033954 O\n0.479652 0.610060 0.466045 O\n0.020348 0.389940 0.966045 O\n0.266381 0.560709 0.144256 O\n0.198790 0.067034 0.817851 O\n",
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{
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"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
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{
"id": "jvasp-95381",
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"updated_at": "2022-09-04T14:36:20.573820Z",
"structure_string": "Lu2 Cl6 O24\n1.0\n7.259265 0.011940 5.713906\n2.780918 6.705489 5.713906\n0.017846 0.011940 9.238254\nLu Cl O\n2 6 24\ndirect\n0.558582 0.558581 0.558581 Lu\n0.058581 0.058581 0.058581 Lu\n0.344209 0.967729 0.688478 Cl\n0.688480 0.344208 0.967729 Cl\n0.967730 0.688479 0.344208 Cl\n0.467730 0.844208 0.188479 Cl\n0.188479 0.467729 0.844207 Cl\n0.844209 0.188479 0.467729 Cl\n0.582761 0.626236 0.252238 O\n0.082761 0.752238 0.126236 O\n0.752239 0.126236 0.082760 O\n0.126236 0.082760 0.752238 O\n0.891831 0.343313 0.418771 O\n0.343314 0.418771 0.891829 O\n0.418771 0.891830 0.343313 O\n0.918772 0.843313 0.391830 O\n0.882758 0.204558 0.279363 O\n0.951767 -0.005367 0.575278 O\n-0.005366 0.575278 0.951765 O\n0.575278 0.951766 -0.005367 O\n0.075278 0.494633 0.451766 O\n0.494634 0.451766 0.075278 O\n0.451767 0.075278 0.494633 O\n0.252239 0.582760 0.626235 O\n0.626237 0.252238 0.582760 O\n0.382758 0.779363 0.704557 O\n0.704559 0.382758 0.779362 O\n0.779364 0.704558 0.382757 O\n0.279363 0.882758 0.204558 O\n0.204558 0.279363 0.882757 O\n0.391831 0.918771 0.843313 O\n0.843314 0.391830 0.918770 O\n",
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{
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"created_at": "2022-09-04T14:38:03.440371Z",
"updated_at": "2022-09-04T14:38:03.440396Z",
"structure_string": "Hg6 As2 S8 Cl2\n1.0\n7.579362 0.000000 -0.000000\n-3.789682 6.563921 -0.000000\n0.000000 0.000000 9.012700\nHg As S Cl\n6 2 8 2\ndirect\n0.503825 0.496175 0.746043 Hg\n0.496175 0.503825 0.246043 Hg\n0.496175 0.992350 0.246043 Hg\n0.007650 0.503825 0.246043 Hg\n0.992350 0.496175 0.746043 Hg\n0.503825 0.007650 0.746043 Hg\n0.000000 0.000000 0.724062 As\n0.000000 0.000000 0.224062 As\n0.147949 0.852051 0.864299 S\n0.295898 0.147949 0.364299 S\n0.333333 0.666667 0.103649 S\n0.147949 0.295898 0.864299 S\n0.666667 0.333333 0.603649 S\n0.704102 0.852051 0.864299 S\n0.852051 0.704102 0.364299 S\n0.852050 0.147949 0.364299 S\n0.333333 0.666667 0.528561 Cl\n0.666667 0.333333 0.028561 Cl\n",
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{
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"created_at": "2022-09-04T14:38:26.469303Z",
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"structure_string": "Ti6 Al16 Ir7\n1.0\n7.439956 -0.000000 4.295461\n2.479985 7.014458 4.295461\n0.000000 0.000000 8.590922\nTi Al Ir\n6 16 7\ndirect\n0.674656 0.674656 0.325344 Ti\n0.325345 0.674656 0.325344 Ti\n0.674656 0.325345 0.325344 Ti\n0.325345 0.325345 0.674655 Ti\n0.674656 0.325345 0.674655 Ti\n0.325345 0.674656 0.674655 Ti\n0.342688 0.342688 0.342687 Al\n0.971937 0.342688 0.342687 Al\n0.342688 0.971937 0.342687 Al\n0.342688 0.342688 0.971936 Al\n0.657313 0.657312 0.657312 Al\n0.028064 0.657312 0.657312 Al\n0.657313 0.028063 0.657312 Al\n0.657313 0.657312 0.028063 Al\n0.638811 0.120397 0.120397 Al\n0.120397 0.638810 0.120397 Al\n0.120397 0.120397 0.638810 Al\n0.879604 0.879603 0.879602 Al\n0.361190 0.879603 0.879602 Al\n0.879604 0.361190 0.879602 Al\n0.879604 0.879603 0.361189 Al\n0.120397 0.120397 0.120397 Al\n0.000000 0.500000 -0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500001 0.500000 -0.000000 Ir\n0.500000 0.000000 -0.000000 Ir\n",
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{
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"created_at": "2022-09-04T14:37:27.952728Z",
"updated_at": "2022-09-04T14:37:27.952750Z",
"structure_string": "Sb4 Cl12\n1.0\n6.304463 -0.000000 0.000000\n0.000000 7.819758 0.000000\n0.000000 0.000000 9.093831\nSb Cl\n4 12\ndirect\n0.981231 0.026680 0.750000 Sb\n0.481231 0.473320 0.250000 Sb\n0.518768 0.526680 0.750000 Sb\n0.018769 0.973320 0.250000 Sb\n0.132947 0.180938 0.435456 Cl\n0.632947 0.319062 0.564544 Cl\n0.367053 0.680938 0.064544 Cl\n0.867052 0.819062 0.935456 Cl\n0.652203 0.059540 0.250000 Cl\n0.152204 0.440460 0.750000 Cl\n0.847796 0.559540 0.250000 Cl\n0.347796 0.940460 0.750000 Cl\n0.132947 0.180938 0.064544 Cl\n0.632947 0.319062 0.935456 Cl\n0.367053 0.680938 0.435456 Cl\n0.867052 0.819062 0.564544 Cl\n",
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{
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"created_at": "2022-09-04T14:38:17.146016Z",
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"structure_string": "Na8 Ti2 As4 O18\n1.0\n6.600197 -0.000000 -3.005680\n-0.015473 7.761373 -0.033977\n0.000529 0.001906 8.750713\nNa Ti As O\n8 2 4 18\ndirect\n0.254867 0.000000 0.000000 Na\n0.370208 0.274529 0.740416 Na\n0.108004 0.230790 0.216008 Na\n0.891996 0.769210 0.783991 Na\n0.500000 0.500000 0.500000 Na\n0.745134 0.000000 0.000000 Na\n0.629793 0.725471 0.259584 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.389586 0.759440 0.779172 As\n0.129608 0.719502 0.259215 As\n0.870393 0.280498 0.740785 As\n0.610414 0.240560 0.220827 As\n0.758853 0.928850 0.517703 O\n0.343366 0.562478 0.686731 O\n0.383118 0.784833 0.367813 O\n0.504697 0.217104 0.009393 O\n0.140901 0.503214 0.281800 O\n0.241148 0.071150 0.482296 O\n0.984696 0.784833 0.367813 O\n0.838816 0.125990 0.283143 O\n0.495304 0.782896 0.990607 O\n0.161185 0.874010 0.716857 O\n0.015304 0.215167 0.632186 O\n0.616882 0.215167 0.632186 O\n0.859100 0.496786 0.718199 O\n0.555673 0.874010 0.716857 O\n0.965168 0.181742 0.930334 O\n0.444328 0.125990 0.283143 O\n0.034833 0.818258 0.069665 O\n0.656635 0.437523 0.313269 O\n",
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"structure_string": "P8 Pd8 S8\n1.0\n5.731121 0.000000 0.000000\n-0.000000 5.756243 0.000000\n0.000000 0.000000 13.588363\nP Pd S\n8 8 8\ndirect\n0.869039 0.217619 0.581248 P\n0.869039 0.282381 0.418751 P\n0.630961 0.782381 0.081248 P\n0.369038 0.217619 0.918751 P\n0.369038 0.282381 0.081248 P\n0.130961 0.717618 0.581248 P\n0.130961 0.782381 0.418751 P\n0.630961 0.717618 0.918751 P\n0.252015 0.660635 0.112079 Pd\n0.252015 0.839364 0.887921 Pd\n0.247984 0.160636 0.387921 Pd\n0.247984 0.339364 0.612079 Pd\n0.747984 0.339364 0.887921 Pd\n0.747984 0.160636 0.112079 Pd\n0.752015 0.839364 0.612079 Pd\n0.752015 0.660635 0.387921 Pd\n0.363671 0.953064 0.652640 S\n0.136329 0.046936 0.152640 S\n0.136329 0.453064 0.847359 S\n0.636329 0.453064 0.652640 S\n0.863671 0.546936 0.152640 S\n0.863671 0.953064 0.847359 S\n0.363671 0.546936 0.347360 S\n0.636329 0.046936 0.347360 S\n",
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{
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{
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"created_at": "2022-09-04T14:36:59.953735Z",
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"structure_string": "Cu4 Te8 Cl4\n1.0\n0.000000 8.245219 0.000117\n5.040777 0.000000 0.000000\n0.000000 -5.582873 -10.779231\nCu Te Cl\n4 8 4\ndirect\n0.827718 0.856894 0.252139 Cu\n0.172283 0.356894 0.247861 Cu\n0.172283 0.143107 0.747861 Cu\n0.827718 0.643107 0.752139 Cu\n0.581658 0.209173 0.139269 Te\n0.418342 0.709174 0.360730 Te\n0.418342 0.790827 0.860730 Te\n0.581658 0.290827 0.639269 Te\n0.264833 0.009767 0.133377 Te\n0.735167 0.509768 0.366623 Te\n0.735167 0.990233 0.866623 Te\n0.264833 0.490233 0.633377 Te\n0.089775 0.104905 0.378764 Cl\n0.910225 0.604905 0.121236 Cl\n0.910225 0.895096 0.621236 Cl\n0.089775 0.395096 0.878764 Cl\n",
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"Cl"
],
"chemical_system": "Cl-Cu-Te",
"density": 5.251364355174458,
"density_atomic": 0.03571377145597358,
"volume": 448.00645094915615,
"volume_molar": 16.86223693127409,
"formula_full": "Cu4 Te8 Cl4",
"formula_reduced": "CuTe2Cl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3051950127083334,
"spacegroup": 14
},
{
"id": "jvasp-25807",
"created_at": "2022-09-04T14:37:41.146369Z",
"updated_at": "2022-09-04T14:37:41.146394Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n7.646649 -0.010646 0.925681\n0.819106 7.602659 0.925681\n-0.011871 -0.010646 7.702466\nK Si Sn O\n4 6 2 18\ndirect\n0.780183 0.220971 0.992097 K\n0.499867 0.499866 0.499866 K\n0.992098 0.780183 0.220972 K\n0.220973 0.992097 0.780183 K\n0.451908 0.540792 0.020203 Si\n0.106258 0.513404 0.890934 Si\n0.513405 0.890933 0.106258 Si\n0.540792 0.020202 0.451908 Si\n0.020203 0.451908 0.540792 Si\n0.890934 0.106257 0.513404 Si\n0.745230 0.745229 0.745230 Sn\n0.223518 0.223518 0.223518 Sn\n-0.005283 0.109056 0.315904 O\n0.157282 0.494867 0.677590 O\n0.848008 0.596246 0.540382 O\n0.256558 0.621062 0.956056 O\n0.124742 0.448043 0.345140 O\n0.540382 0.848007 0.596247 O\n0.621063 0.956056 0.256557 O\n0.922439 0.920771 0.635073 O\n0.635074 0.922438 0.920772 O\n0.109057 0.315904 -0.005283 O\n0.448043 0.345140 0.124742 O\n0.677590 0.157281 0.494868 O\n0.596248 0.540381 0.848008 O\n0.494868 0.677590 0.157281 O\n0.345140 0.124741 0.448043 O\n0.315904 -0.005283 0.109056 O\n0.920773 0.635072 0.922439 O\n0.956056 0.256557 0.621063 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Si",
"Sn",
"O"
],
"chemical_system": "K-O-Si-Sn",
"density": 3.151745883339838,
"density_atomic": 0.06696429591578212,
"volume": 447.9999317506392,
"volume_molar": 8.99306216490914,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.282579666666667,
"spacegroup": 146
}
]
}