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{
"id": "jvasp-13381",
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"structure_string": "Na8 Ge4 Se10\n1.0\n7.060311 -0.017385 -0.005334\n1.146499 8.036302 0.009734\n3.497065 2.556672 9.804119\nNa Ge Se\n8 4 10\ndirect\n0.204156 -0.000171 0.592400 Na\n0.795844 0.000170 0.407601 Na\n0.912017 0.520033 0.685342 Na\n0.087983 0.479966 0.314658 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272645 0.490624 0.896321 Na\n0.727356 0.509375 0.103680 Na\n0.617828 0.840974 0.832688 Ge\n0.382173 0.159025 0.167312 Ge\n0.425718 0.842798 0.230517 Ge\n0.574282 0.157200 0.769483 Ge\n0.253749 0.246403 0.744217 Se\n0.054752 0.245785 0.154228 Se\n0.945249 0.754214 0.845772 Se\n0.647581 0.259118 0.947416 Se\n0.352419 0.740881 0.052584 Se\n0.839318 0.252006 0.568397 Se\n0.160683 0.747993 0.431603 Se\n0.537522 0.744877 0.668939 Se\n0.462479 0.255122 0.331062 Se\n0.746251 0.753596 0.255783 Se\n",
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"structure_string": "Li2 Mn2 P4 O14\n1.0\n-5.170976 0.025757 -0.020399\n0.640064 6.900309 0.053779\n-0.184159 -3.090800 -7.384037\nLi Mn P O\n2 2 4 14\ndirect\n0.704607 0.147504 0.988784 Li\n0.265439 0.931254 0.441082 Li\n0.790165 0.756500 0.728339 Mn\n0.225366 0.220800 0.270377 Mn\n0.236884 0.120684 0.830404 P\n0.284915 0.458976 0.696404 P\n0.745789 0.872514 0.171374 P\n0.721117 0.530703 0.302659 P\n0.328883 0.145744 0.020438 O\n0.411631 0.994174 0.682918 O\n0.176916 0.275015 0.521347 O\n0.579266 0.504191 0.677504 O\n0.544860 0.990153 0.301823 O\n0.692226 0.858577 0.978799 O\n0.945791 0.045992 0.795739 O\n0.853147 0.699853 0.473908 O\n0.863721 0.332679 0.214695 O\n0.253003 0.362661 0.850015 O\n0.134795 0.650502 0.762415 O\n0.730766 0.630759 0.151260 O\n0.031167 0.953539 0.229262 O\n0.430013 0.484728 0.332117 O\n",
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{
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"updated_at": "2022-09-04T14:38:14.004594Z",
"structure_string": "Li12 Cr2 O8\n1.0\n4.521553 -0.000633 -0.000704\n0.000898 6.678271 0.000042\n0.001382 0.000076 6.678410\nLi Cr O\n12 2 8\ndirect\n0.250009 0.965244 0.534757 Li\n0.750012 0.034741 0.465256 Li\n0.178992 0.249995 0.750000 Li\n0.678993 0.249984 0.750011 Li\n0.749995 0.465265 0.465279 Li\n0.749994 0.465290 0.034711 Li\n0.750001 0.034712 0.034732 Li\n0.249994 0.534725 0.534743 Li\n0.821009 0.749988 0.250012 Li\n0.321008 0.749992 0.250005 Li\n0.249997 0.965275 0.965292 Li\n0.249992 0.534694 0.965302 Li\n0.749978 0.749998 0.750000 Cr\n0.250020 0.249990 0.250021 Cr\n0.439804 0.249993 0.520673 O\n0.060211 0.979330 0.250003 O\n0.560211 0.749991 0.020670 O\n0.560201 0.749991 0.479342 O\n0.060205 0.520648 0.250005 O\n0.939786 0.479336 0.750013 O\n0.439784 0.249994 0.979346 O\n0.939797 0.020653 0.750012 O\n",
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{
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"created_at": "2022-09-04T14:38:12.857652Z",
"updated_at": "2022-09-04T14:38:12.857680Z",
"structure_string": "Sm6 Ta2 O14\n1.0\n5.377973 3.839210 0.000000\n-5.377973 3.839210 0.000000\n0.000000 0.000000 7.611757\nSm Ta O\n6 2 14\ndirect\n0.001159 0.463805 0.491616 Sm\n0.536195 0.998841 0.508384 Sm\n0.469055 0.469055 0.750000 Sm\n0.530945 0.530945 0.250000 Sm\n0.998841 0.536195 0.991616 Sm\n0.463805 0.001159 0.008384 Sm\n0.001502 0.001502 0.250000 Ta\n0.998498 0.998498 0.750000 Ta\n0.305002 0.051658 0.291098 O\n0.948342 0.694998 0.708902 O\n0.629513 0.370487 0.000000 O\n0.919927 0.676723 0.273699 O\n0.323277 0.080073 0.726301 O\n0.080073 0.323277 0.773699 O\n0.051658 0.305002 0.208902 O\n0.370487 0.629513 0.500000 O\n0.694998 0.948342 0.791099 O\n0.637264 0.362736 0.500000 O\n0.362736 0.637264 0.000000 O\n0.062670 0.937330 0.000000 O\n0.676723 0.919927 0.226301 O\n0.937330 0.062670 0.500000 O\n",
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{
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"structure_string": "K2 Ni1 Pb1 N6 O12\n1.0\n6.452143 0.000000 3.725146\n2.150714 6.083138 3.725146\n0.000000 -0.000000 7.450293\nK Ni Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250001 0.250000 K\n0.749998 0.750000 0.750001 K\n0.000000 0.000000 0.000000 Ni\n0.499999 0.500000 0.500001 Pb\n0.195756 0.195755 0.804244 N\n0.804244 0.804245 0.195756 N\n0.195754 0.804245 0.195757 N\n0.804245 0.195755 0.804246 N\n0.195754 0.804245 0.804246 N\n0.804245 0.195755 0.195757 N\n0.154894 0.845105 0.359938 O\n0.640062 0.359938 0.845105 O\n0.845103 0.359938 0.154896 O\n0.640062 0.154894 0.359938 O\n0.359937 0.154894 0.845106 O\n0.359936 0.640063 0.154896 O\n0.845103 0.640063 0.359939 O\n0.640062 0.845105 0.154895 O\n0.154894 0.359938 0.640062 O\n0.154895 0.640063 0.845104 O\n0.359936 0.845105 0.640063 O\n0.845105 0.154894 0.640063 O\n",
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{
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"created_at": "2022-09-04T14:38:11.540890Z",
"updated_at": "2022-09-04T14:38:11.540916Z",
"structure_string": "Y4 Sn4 O14\n1.0\n6.414194 0.000000 3.703236\n2.138064 6.047359 3.703236\n0.000000 -0.000000 7.406473\nY Sn O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Y\n-0.000000 0.500000 0.500000 Y\n0.499999 0.500000 0.000001 Y\n0.499999 0.500000 0.500001 Y\n-0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.339302 0.910697 0.339304 O\n0.910696 0.339303 0.910697 O\n0.910696 0.339303 0.339304 O\n0.624999 0.625000 0.625001 O\n0.660696 0.089303 0.089304 O\n0.089303 0.660697 0.089304 O\n0.089303 0.089303 0.660697 O\n0.660696 0.660697 0.089304 O\n0.660696 0.089303 0.660697 O\n0.339302 0.910697 0.910697 O\n0.089303 0.660697 0.660697 O\n0.375000 0.375000 0.375000 O\n0.910696 0.910697 0.339305 O\n0.339303 0.339303 0.910697 O\n",
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{
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"created_at": "2022-09-04T14:38:06.451270Z",
"updated_at": "2022-09-04T14:38:06.451304Z",
"structure_string": "Li4 Ti2 Mn4 O12\n1.0\n5.089654 0.205443 0.000000\n-2.380117 4.503534 0.000000\n0.000000 0.000000 10.061222\nLi Ti Mn O\n4 2 4 12\ndirect\n0.095834 0.595834 0.750000 Li\n0.404164 0.904164 0.250000 Li\n0.595834 0.095835 0.750000 Li\n0.904164 0.404164 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.500000 Ti\n0.164700 0.835298 0.500000 Mn\n0.335298 0.664700 0.000000 Mn\n0.664700 0.335299 0.000000 Mn\n0.835298 0.164700 0.500000 Mn\n0.553781 0.207699 0.387142 O\n0.829245 0.829246 0.409301 O\n0.292299 0.946217 0.887142 O\n0.670752 0.670752 0.909301 O\n0.329246 0.329246 0.090699 O\n0.053781 0.707699 0.112858 O\n0.446217 0.792299 0.612858 O\n0.207699 0.553782 0.387142 O\n0.946217 0.292299 0.887142 O\n0.792299 0.446217 0.612858 O\n0.170753 0.170753 0.590699 O\n0.707699 0.053782 0.112858 O\n",
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{
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"created_at": "2022-09-04T14:38:05.737542Z",
"updated_at": "2022-09-04T14:38:05.737568Z",
"structure_string": "K6 Re2 Cl2 F12\n1.0\n8.173698 0.000000 0.000000\n-0.000000 8.173698 -0.000000\n-0.000000 0.000000 6.010743\nK Re Cl F\n6 2 2 12\ndirect\n0.678751 0.178751 0.500000 K\n0.821249 0.678751 0.500000 K\n0.500000 0.500000 0.000000 K\n0.178751 0.321249 0.500000 K\n0.321249 0.821249 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.500000 Cl\n0.384458 0.115543 0.245333 F\n0.615543 0.884458 0.245333 F\n0.671845 0.171844 0.000000 F\n0.115543 0.615543 0.245333 F\n0.828156 0.671845 0.000000 F\n0.884458 0.384458 0.245333 F\n0.884458 0.384458 0.754666 F\n0.171844 0.328156 0.000000 F\n0.615543 0.884458 0.754666 F\n0.115543 0.615543 0.754666 F\n0.384458 0.115543 0.754666 F\n0.328156 0.828156 0.000000 F\n",
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"structure_string": "Tb6 Sb2 O14\n1.0\n-6.440623 -0.004211 0.002885\n0.919255 6.417258 0.001089\n-0.025472 -2.213333 -7.253344\nTb Sb O\n6 2 14\ndirect\n0.734735 0.463996 0.116987 Tb\n0.739411 0.475872 0.614873 Tb\n0.540641 0.995243 0.747894 Tb\n0.459358 0.004758 0.252106 Tb\n0.260588 0.524129 0.385127 Tb\n0.265263 0.536005 0.883013 Tb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.291295 0.932968 0.953134 O\n0.071138 0.331911 0.613124 O\n0.100900 0.073448 0.269066 O\n0.441660 0.646356 0.166353 O\n0.452402 0.637980 0.655701 O\n0.547597 0.362021 0.344299 O\n0.708704 0.067033 0.046866 O\n0.899098 0.926553 0.730934 O\n0.928861 0.668090 0.386876 O\n0.075041 0.321285 0.044483 O\n0.924958 0.678716 0.955517 O\n0.711043 0.065242 0.484348 O\n0.558338 0.353645 0.833647 O\n0.288955 0.934759 0.515652 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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{
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"created_at": "2022-09-04T14:38:04.932949Z",
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"structure_string": "Li2 Ge2 P2 C2 O14\n1.0\n0.000000 5.030571 -0.055922\n6.214715 0.000000 0.000000\n0.000000 -0.583514 -8.499137\nLi Ge P C O\n2 2 2 2 14\ndirect\n0.776090 0.466363 0.179960 Li\n0.223911 0.966363 0.820040 Li\n0.213885 0.252500 0.337633 Ge\n0.786116 0.752500 0.662367 Ge\n0.271439 0.757555 0.428555 P\n0.728562 0.257555 0.571445 P\n0.286101 0.249928 0.062911 C\n0.713900 0.749927 0.937089 C\n0.524024 0.767223 0.819815 O\n0.796710 0.452496 0.675538 O\n0.811544 0.061120 0.671620 O\n0.127776 0.764766 0.584451 O\n0.423367 0.250687 0.525788 O\n0.576633 0.750686 0.474213 O\n0.475976 0.267223 0.180185 O\n0.188456 0.561120 0.328381 O\n0.203290 0.952496 0.324462 O\n0.952014 0.757770 0.876111 O\n0.047987 0.257770 0.123889 O\n0.670925 0.721739 0.076154 O\n0.872224 0.264766 0.415550 O\n0.329076 0.221740 0.923847 O\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
}
]
}