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{
"id": "jvasp-4534",
"created_at": "2022-09-04T14:37:36.213287Z",
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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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"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",
"nsites": 32,
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"formula_full": "Na8 Ti2 As4 O18",
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{
"id": "jvasp-12461",
"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",
"nsites": 16,
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{
"id": "jvasp-112308",
"created_at": "2022-09-04T14:38:26.469303Z",
"updated_at": "2022-09-04T14:38:26.469328Z",
"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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{
"id": "jvasp-29468",
"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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{
"id": "jvasp-95381",
"created_at": "2022-09-04T14:36:20.573799Z",
"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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{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"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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{
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"created_at": "2022-09-04T14:35:54.656425Z",
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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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"created_at": "2022-09-04T14:38:41.805982Z",
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"structure_string": "Ta1 Tl6 V1 S8\n1.0\n7.654591 0.000000 0.000000\n0.000000 7.654591 -0.000000\n0.000000 -0.000000 7.654591\nTa Tl V S\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 V\n0.336120 0.336120 0.663879 S\n0.827282 0.827282 0.172718 S\n0.336120 0.663879 0.336120 S\n0.827282 0.172718 0.827282 S\n0.172718 0.827282 0.827282 S\n0.663879 0.336120 0.336120 S\n0.663879 0.663879 0.663879 S\n0.172718 0.172718 0.172718 S\n",
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{
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"created_at": "2022-09-04T14:35:56.695854Z",
"updated_at": "2022-09-04T14:35:56.695882Z",
"structure_string": "Cu6 Bi2 Se4 Cl2 O16\n1.0\n6.390520 0.000000 0.000000\n-0.000000 7.214070 0.000000\n0.000000 0.000000 9.728592\nCu Bi Se Cl O\n6 2 4 2 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.207424 0.750000 Cu\n0.250000 0.792576 0.250000 Cu\n0.750000 0.745169 0.750000 Bi\n0.250000 0.254831 0.250000 Bi\n0.250000 0.601184 0.941925 Se\n0.750000 0.398816 0.058075 Se\n0.750000 0.398816 0.441925 Se\n0.250000 0.601184 0.558075 Se\n0.750000 0.844259 0.250000 Cl\n0.250000 0.155741 0.750000 Cl\n0.038948 0.750124 0.583913 O\n0.250000 0.583611 0.118048 O\n0.750000 0.416389 0.881952 O\n0.961052 0.249876 0.083913 O\n0.461052 0.750124 0.916087 O\n0.538948 0.249876 0.416087 O\n0.038948 0.750124 0.916087 O\n0.750000 0.009501 0.886965 O\n0.461052 0.750124 0.583913 O\n0.961052 0.249876 0.416087 O\n0.250000 0.990499 0.386965 O\n0.750000 0.009501 0.613034 O\n0.250000 0.990499 0.113034 O\n0.750000 0.416389 0.618048 O\n0.538948 0.249876 0.083913 O\n0.250000 0.583611 0.381952 O\n",
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{
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"created_at": "2022-09-04T14:37:00.496074Z",
"updated_at": "2022-09-04T14:37:00.496101Z",
"structure_string": "K4 U2 Te6\n1.0\n7.611638 0.000000 2.536267\n3.805819 6.945260 1.268134\n0.006666 0.000000 8.487902\nK U Te\n4 2 6\ndirect\n0.654260 0.691482 0.500000 K\n0.345741 0.308518 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.831809 0.336381 0.000000 U\n0.168191 0.663619 -0.000000 U\n0.206883 0.000000 0.787649 Te\n0.573558 0.365820 0.782485 Te\n0.939379 0.634180 0.782485 Te\n0.426443 0.634180 0.217514 Te\n0.060622 0.365820 0.217514 Te\n0.793117 0.000000 0.212350 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"U",
"Te"
],
"chemical_system": "K-Te-U",
"density": 5.175100539399803,
"density_atomic": 0.026750254570412652,
"volume": 448.59386172992544,
"volume_molar": 22.512461495079897,
"formula_full": "K4 U2 Te6",
"formula_reduced": "K2UTe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.097910883333333,
"spacegroup": 12
},
{
"id": "jvasp-98991",
"created_at": "2022-09-04T14:35:59.091372Z",
"updated_at": "2022-09-04T14:35:59.091399Z",
"structure_string": "Ho8 Si4 Se4 O16\n1.0\n6.014057 0.000000 0.000000\n0.000000 6.918050 0.000000\n0.000000 0.000000 10.782173\nHo Si Se O\n8 4 4 16\ndirect\n0.132779 0.473336 0.250000 Ho\n0.867221 0.973336 0.250000 Ho\n0.867221 0.526664 0.750000 Ho\n0.392586 0.750000 0.000000 Ho\n0.392586 0.750000 0.500000 Ho\n0.607415 0.250000 0.000000 Ho\n0.607415 0.250000 0.500000 Ho\n0.132779 0.026664 0.750000 Ho\n0.112084 0.250000 0.000000 Si\n0.887916 0.750000 0.000000 Si\n0.887916 0.750000 0.500000 Si\n0.112084 0.250000 0.500000 Si\n0.423653 0.127262 0.250000 Se\n0.423653 0.372738 0.750000 Se\n0.576347 0.627262 0.250000 Se\n0.576347 0.872738 0.750000 Se\n0.276827 0.432752 0.031947 O\n0.944172 0.242060 0.121355 O\n0.944172 0.257940 0.878645 O\n0.944172 0.257940 0.621354 O\n0.944172 0.242060 0.378645 O\n0.055828 0.742060 0.378645 O\n0.055828 0.742060 0.121355 O\n0.276827 0.432752 0.468053 O\n0.276827 0.067248 0.531946 O\n0.723174 0.932752 0.031947 O\n0.723174 0.567248 0.968053 O\n0.723174 0.567248 0.531946 O\n0.723174 0.932752 0.468053 O\n0.276827 0.067248 0.968053 O\n0.055828 0.757940 0.621354 O\n0.055828 0.757940 0.878645 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Se",
"O"
],
"chemical_system": "Ho-O-Se-Si",
"density": 7.416616634450724,
"density_atomic": 0.07133332140990542,
"volume": 448.5982058246968,
"volume_molar": 8.4422548129993,
"formula_full": "Ho8 Si4 Se4 O16",
"formula_reduced": "Ho2SiSeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.0699758875,
"spacegroup": 57
}
]
}