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{
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"structure_string": "K2 Sr2 Nb4 O12 F2\n1.0\n3.907790 0.000043 -0.000255\n-0.000037 7.779363 -0.000072\n-1.953332 -3.889461 11.209787\nK Sr Nb O F\n2 2 4 12 2\ndirect\n0.237142 0.237113 0.474225 K\n0.762858 0.762886 0.525775 K\n-0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.607938 0.353797 0.215841 Nb\n0.607932 0.862045 0.215841 Nb\n0.392062 0.646203 0.784159 Nb\n0.392067 0.137955 0.784159 Nb\n0.594725 0.594705 0.189410 O\n0.084626 0.332240 0.169218 O\n0.915380 0.163027 0.830782 O\n0.312382 0.593744 0.624825 O\n0.405275 0.405295 0.810590 O\n0.422331 0.922350 0.844699 O\n0.915374 0.667760 0.830782 O\n0.084619 0.836972 0.169218 O\n0.687618 0.406256 0.375175 O\n0.577669 0.077650 0.155301 O\n0.312392 0.031080 0.624825 O\n0.687607 0.968919 0.375175 O\n0.500000 0.276842 0.000000 F\n0.499999 0.723157 -0.000000 F\n",
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"structure_string": "Nb2 Te8 I12\n1.0\n7.547478 0.188301 -2.340290\n-2.736860 9.788761 -4.120818\n-0.135647 -0.147704 12.125172\nNb Te I\n2 8 12\ndirect\n0.489243 0.346909 0.458421 Nb\n0.510757 0.653092 0.541579 Nb\n0.569814 0.855424 0.803756 Te\n0.737962 0.519222 0.420158 Te\n0.262038 0.480778 0.579841 Te\n0.519221 0.210280 0.627379 Te\n0.794002 0.556175 0.665548 Te\n0.480779 0.789721 0.372620 Te\n0.430186 0.144576 0.196244 Te\n0.205997 0.443826 0.334451 Te\n0.141107 0.183414 0.016674 I\n0.244006 0.829710 0.552059 I\n0.841368 0.352716 0.858009 I\n0.858893 0.816586 0.983326 I\n0.279324 0.270173 0.760276 I\n0.808443 0.911732 0.648651 I\n0.692934 0.225124 0.107540 I\n0.191557 0.088269 0.351349 I\n0.158632 0.647285 0.141991 I\n0.307066 0.774876 0.892459 I\n0.720676 0.729827 0.239724 I\n0.755994 0.170290 0.447941 I\n",
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{
"id": "jvasp-55278",
"created_at": "2022-09-04T14:38:15.048982Z",
"updated_at": "2022-09-04T14:38:15.049011Z",
"structure_string": "Sr6 Dy2 Rh2 O12\n1.0\n6.814803 -0.002654 -0.236975\n-0.245266 6.810388 -0.236975\n-0.002562 -0.002654 6.818921\nSr Dy Rh O\n6 2 2 12\ndirect\n0.749999 0.380250 0.119750 Sr\n0.119751 0.750001 0.380248 Sr\n0.380249 0.119752 0.750000 Sr\n0.880249 0.250001 0.619750 Sr\n0.250000 0.619752 0.880248 Sr\n0.619750 0.880250 0.249999 Sr\n0.250000 0.250000 0.250000 Dy\n0.749999 0.750001 0.749999 Dy\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.499999 Rh\n0.089673 0.292147 0.955604 O\n0.792146 0.589674 0.455604 O\n0.544395 0.207855 0.410326 O\n0.410326 0.544396 0.207853 O\n0.207854 0.410327 0.544395 O\n0.707854 0.044396 0.910326 O\n0.910326 0.707855 0.044394 O\n0.044395 0.910327 0.707853 O\n0.455604 0.792147 0.589672 O\n0.589673 0.455606 0.792145 O\n0.955604 0.089674 0.292145 O\n0.292145 0.955605 0.089672 O\n",
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{
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"updated_at": "2022-09-04T14:38:30.450559Z",
"structure_string": "Nb2 Te2 Cl18\n1.0\n6.313943 0.026095 -0.076156\n-0.146171 9.249209 0.020547\n-3.062022 -3.212645 10.285143\nNb Te Cl\n2 2 18\ndirect\n0.118796 0.255737 0.702407 Nb\n0.881203 0.744262 0.297593 Nb\n0.301380 0.322549 0.168134 Te\n0.698619 0.677450 0.831866 Te\n0.378717 0.143152 0.607309 Cl\n0.621283 0.856847 0.392691 Cl\n0.399747 0.302685 0.917481 Cl\n0.600253 0.697314 0.082518 Cl\n0.877962 0.392895 0.829556 Cl\n0.122037 0.607104 0.170443 Cl\n0.972759 0.035871 0.721214 Cl\n0.027241 0.964128 0.278786 Cl\n0.746564 0.490594 0.294587 Cl\n0.057481 0.804953 0.937795 Cl\n0.849862 0.245374 0.509575 Cl\n0.150137 0.754625 0.490425 Cl\n0.719046 0.639517 0.618748 Cl\n0.280954 0.360482 0.381252 Cl\n0.520285 0.902820 0.834617 Cl\n0.479714 0.097179 0.165382 Cl\n0.253436 0.509405 0.705412 Cl\n0.942518 0.195046 0.062204 Cl\n",
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{
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"created_at": "2022-09-04T14:38:27.796591Z",
"updated_at": "2022-09-04T14:38:27.796610Z",
"structure_string": "K2 Ga2 As4 O14\n1.0\n6.347000 -0.009358 -0.016056\n-1.534096 6.239865 0.043301\n-2.011834 -1.399257 7.849216\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n-0.000000 0.500000 -0.000000 K\n0.378262 0.196976 0.721980 Ga\n0.621738 0.803023 0.278019 Ga\n0.830290 0.037330 0.691236 As\n0.483071 0.746831 0.835184 As\n0.169710 0.962670 0.308764 As\n0.516929 0.253169 0.164815 As\n0.095772 0.206378 0.781774 O\n0.797280 0.844120 0.524381 O\n0.202720 0.155880 0.475619 O\n0.431721 0.507198 0.706462 O\n0.439748 0.728813 0.029650 O\n0.333166 0.786129 0.335945 O\n0.568279 0.492802 0.293538 O\n0.691659 0.119924 0.277580 O\n0.904228 0.793622 0.218226 O\n0.560252 0.271187 0.970350 O\n0.308341 0.880076 0.722420 O\n0.226975 0.109089 0.139855 O\n0.773025 0.890911 0.860145 O\n0.666834 0.213870 0.664054 O\n",
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{
"id": "jvasp-55401",
"created_at": "2022-09-04T14:38:29.616509Z",
"updated_at": "2022-09-04T14:38:29.616534Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.669829 -0.000000 0.000000\n-0.000000 5.684841 0.000000\n0.000000 0.000000 8.735194\nMn B O\n6 4 12\ndirect\n0.000000 0.500000 0.810696 Mn\n0.500000 0.000000 0.689303 Mn\n0.000000 0.500000 0.189303 Mn\n0.500000 0.000000 0.310696 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.037599 0.241916 0.500000 B\n0.462401 0.741916 0.000000 B\n0.962402 0.758084 0.500000 B\n0.537599 0.258084 0.000000 B\n0.749041 0.682008 0.000000 O\n0.249041 0.817992 0.500000 O\n0.750960 0.182008 0.500000 O\n0.250959 0.317992 0.000000 O\n0.188280 0.286734 0.635350 O\n0.311720 0.786734 0.135351 O\n0.688280 0.213266 0.864649 O\n0.311720 0.786734 0.864649 O\n0.811721 0.713266 0.364649 O\n0.688280 0.213266 0.135351 O\n0.811721 0.713266 0.635350 O\n0.188280 0.286734 0.364649 O\n",
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{
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"created_at": "2022-09-04T14:38:15.155317Z",
"updated_at": "2022-09-04T14:38:15.155341Z",
"structure_string": "K4 Na2 Fe1 H3 F12\n1.0\n0.000000 5.751218 -0.007468\n5.915750 0.000000 0.000000\n0.000000 -0.572973 -8.351328\nK Na Fe H F\n4 2 1 3 12\ndirect\n0.946319 0.499294 0.244050 K\n0.515821 0.985164 0.731543 K\n0.053682 0.499294 0.755951 K\n0.484180 0.985164 0.268458 K\n0.000000 0.008296 0.000000 Na\n0.500000 0.486966 0.500000 Na\n0.000000 0.990162 0.500000 Fe\n0.631384 0.389656 0.874116 H\n0.368617 0.389656 0.125884 H\n0.500000 0.754547 0.000000 H\n0.700409 0.771739 0.011750 F\n0.299592 0.771739 0.988251 F\n0.469509 0.475799 0.236713 F\n0.530492 0.475799 0.763287 F\n0.744265 0.289340 0.963901 F\n0.230877 0.763085 0.504300 F\n0.230059 0.215211 0.504906 F\n0.011425 0.990726 0.725558 F\n0.988576 0.990726 0.274442 F\n0.769124 0.763085 0.495701 F\n0.255736 0.289340 0.036100 F\n0.769942 0.215211 0.495094 F\n",
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{
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"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075466 0.035365\n6.435453 0.000000 0.000000\n0.000000 -0.594877 -12.841670\nAl Cd Cl\n4 2 16\ndirect\n0.438621 0.940254 0.455660 Al\n0.849936 0.432924 0.759444 Al\n0.849936 0.567076 0.259444 Al\n0.438621 0.059745 0.955660 Al\n0.999638 0.752444 0.501144 Cd\n0.999639 0.247556 0.001144 Cd\n0.592078 0.557340 0.171427 Cl\n0.592078 0.442660 0.671427 Cl\n0.946998 0.881604 0.298487 Cl\n0.946998 0.118396 0.798487 Cl\n0.216749 0.918159 0.046497 Cl\n0.216749 0.081841 0.546497 Cl\n0.836432 0.576087 0.914669 Cl\n0.697474 0.951183 0.557550 Cl\n0.697474 0.048816 0.057550 Cl\n0.083561 0.588100 0.685223 Cl\n0.343025 0.381599 0.939682 Cl\n0.343026 0.618400 0.439682 Cl\n0.464088 0.087197 0.311212 Cl\n0.464088 0.912802 0.811212 Cl\n0.836432 0.423913 0.414669 Cl\n0.083562 0.411900 0.185223 Cl\n",
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{
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"structure_string": "Y4 Ge4 O14\n1.0\n-0.000000 5.003965 5.003965\n5.003965 -0.000000 5.003965\n5.003965 5.003965 -0.000000\nY Ge O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.921900 0.328101 0.921900 O\n0.625001 0.625001 0.625001 O\n0.328101 0.328101 0.921900 O\n0.921900 0.921900 0.328101 O\n0.328101 0.921900 0.328101 O\n0.078101 0.671900 0.078101 O\n0.078101 0.078101 0.671900 O\n0.375000 0.375000 0.375000 O\n0.671900 0.671900 0.078101 O\n0.078101 0.671900 0.671900 O\n0.921900 0.328101 0.328101 O\n0.671900 0.078101 0.078101 O\n0.671900 0.078101 0.671900 O\n0.328101 0.921900 0.921900 O\n",
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{
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"created_at": "2022-09-04T14:38:30.496548Z",
"updated_at": "2022-09-04T14:38:30.496576Z",
"structure_string": "Ba2 H8 O12\n1.0\n5.314198 2.437102 -1.350652\n-5.314198 2.437102 1.350652\n-1.253091 0.000000 9.521677\nBa H O\n2 8 12\ndirect\n0.878386 0.878386 0.750000 Ba\n0.121613 0.121613 0.250000 Ba\n0.195277 0.569930 0.680002 H\n0.569930 0.195277 0.819998 H\n0.804722 0.430069 0.319998 H\n0.430069 0.804722 0.180002 H\n0.740907 0.390201 0.480246 H\n0.390202 0.740907 0.019754 H\n0.259092 0.609797 0.519754 H\n0.609798 0.259092 -0.019754 H\n0.498902 0.245453 0.875408 O\n0.245453 0.498902 0.624593 O\n-0.164967 0.426143 0.141927 O\n0.426143 -0.164967 0.358074 O\n0.164967 0.573856 0.858074 O\n0.283569 0.038532 0.575315 O\n-0.038533 0.716431 0.075314 O\n0.716431 -0.038533 0.424686 O\n0.038532 0.283569 0.924686 O\n0.754546 0.501097 0.375408 O\n0.573856 0.164967 0.641927 O\n0.501097 0.754546 0.124593 O\n",
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{
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"created_at": "2022-09-04T14:38:14.580491Z",
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"structure_string": "Sc2 Si14 Ir6\n1.0\n6.686069 -0.004440 4.418430\n2.373889 6.250455 4.418430\n-0.006439 -0.004440 8.014112\nSc Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750001 0.750000 Si\n0.934145 0.149963 0.327216 Si\n0.149963 0.327217 0.934145 Si\n0.327216 0.934146 0.149962 Si\n0.350037 0.565855 0.172783 Si\n0.565855 0.172784 0.350037 Si\n0.172783 0.350038 0.565854 Si\n0.649963 0.434146 0.827216 Si\n0.827216 0.649963 0.434145 Si\n0.672784 0.065855 0.850037 Si\n0.850037 0.672784 0.065854 Si\n0.065854 0.850038 0.672783 Si\n0.250000 0.250000 0.250000 Si\n0.434145 0.827217 0.649962 Si\n0.750000 0.427162 0.072838 Ir\n0.427162 0.072838 0.750000 Ir\n0.927162 0.250000 0.572838 Ir\n0.250000 0.572839 0.927161 Ir\n0.572838 0.927162 0.250000 Ir\n0.072838 0.750001 0.427161 Ir\n",
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"created_at": "2022-09-04T14:38:14.565365Z",
"updated_at": "2022-09-04T14:38:14.565386Z",
"structure_string": "Ba2 H8 O12\n1.0\n5.425253 -0.214452 0.121401\n1.922151 5.424891 0.129660\n0.445585 0.679576 7.830157\nBa H O\n2 8 12\ndirect\n0.837667 0.178822 0.228658 Ba\n0.181237 0.799132 0.766286 Ba\n0.362789 0.268102 0.947126 H\n0.221040 0.584997 0.360218 H\n0.742591 0.719793 0.281978 H\n0.805865 0.566153 0.539902 H\n0.868103 0.360541 0.850092 H\n0.579422 0.450189 0.520918 H\n0.252422 0.331073 0.475995 H\n0.617518 0.689102 0.029834 H\n0.482500 0.586823 0.050385 O\n0.278590 0.497736 0.472293 O\n0.058808 0.319247 0.805415 O\n0.618710 -0.040711 0.672549 O\n0.907710 0.667842 0.212150 O\n0.254931 0.046680 0.440787 O\n0.204460 0.196263 0.961114 O\n0.785999 -0.123024 0.544818 O\n0.828098 0.802493 0.040604 O\n0.770807 0.410754 0.526187 O\n0.426881 0.971287 0.308962 O\n0.572378 0.401798 0.922689 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.3823578752911194,
"density_atomic": 0.09439836385276153,
"volume": 233.0548867808201,
"volume_molar": 6.379496968181646,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy_above_hull": 2.6033151790909086,
"spacegroup": 1
}
]
}