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{
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"created_at": "2022-09-04T14:35:53.391288Z",
"updated_at": "2022-09-04T14:35:53.391325Z",
"structure_string": "Ca2 Zr2 Ge2 O10\n1.0\n6.932075 -0.058722 -2.859198\n-0.098251 4.649850 3.545618\n0.101980 -4.581451 3.211276\nCa Zr Ge O\n2 2 2 10\ndirect\n0.795128 0.817423 0.153168 Ca\n0.204873 0.182578 0.846832 Ca\n0.500000 0.500001 0.500000 Zr\n0.000000 0.500001 0.500000 Zr\n0.251219 0.825889 0.185271 Ge\n0.748782 0.174113 0.814730 Ge\n0.249809 0.430004 0.602598 O\n0.750192 0.569997 0.397403 O\n0.052749 0.743839 0.899362 O\n0.947251 0.256163 0.100638 O\n0.396712 0.127173 0.212409 O\n0.603290 0.872829 0.787592 O\n0.620425 0.389299 0.810881 O\n0.379576 0.610703 0.189120 O\n0.870138 0.160661 0.567252 O\n0.129863 0.839340 0.432749 O\n",
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"structure_string": "Na8 Cu4 H16 O16\n1.0\n6.709794 0.000000 0.000000\n0.000000 6.672857 0.000000\n0.000000 0.000000 9.018354\nNa Cu H O\n8 4 16 16\ndirect\n0.998186 0.795000 0.748265 Na\n0.001813 0.205001 0.248265 Na\n0.501813 0.295000 0.248265 Na\n0.498187 0.705001 0.748265 Na\n0.758003 0.494325 0.498184 Na\n0.241996 0.505676 0.998184 Na\n0.741996 0.994325 0.998184 Na\n0.258004 0.005676 0.498184 Na\n0.267880 0.006983 0.998741 Cu\n0.732120 0.993018 0.498741 Cu\n0.232120 0.506983 0.498741 Cu\n0.767879 0.493017 0.998741 Cu\n0.498953 0.260506 0.902359 H\n0.501046 0.739495 0.402359 H\n0.001047 0.760506 0.402359 H\n-0.001047 0.239494 0.902359 H\n0.488187 0.289320 0.599874 H\n0.511813 0.710681 0.099874 H\n0.988186 0.210681 0.599874 H\n0.011813 0.789320 0.099874 H\n0.768581 0.664272 0.238801 H\n0.268581 0.835729 0.238801 H\n0.731418 0.164272 0.738801 H\n0.590762 0.957658 0.254723 H\n0.409237 0.042343 0.754723 H\n0.909237 0.457657 0.754723 H\n0.090763 0.542343 0.254723 H\n0.231419 0.335729 0.738801 H\n0.032295 0.720329 0.503896 O\n0.967705 0.279671 0.003896 O\n0.052277 0.807874 0.996738 O\n0.947723 0.192127 0.496738 O\n0.447723 0.307873 0.496738 O\n0.552276 0.692127 0.996738 O\n0.294500 0.979553 0.221710 O\n0.265645 0.022485 0.774907 O\n0.205500 0.479553 0.721709 O\n0.794500 0.520447 0.221710 O\n0.734354 0.977515 0.274907 O\n0.234355 0.522485 0.274907 O\n0.765645 0.477515 0.774907 O\n0.532295 0.779672 0.503896 O\n0.705499 0.020447 0.721709 O\n0.467705 0.220329 0.003896 O\n",
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"structure_string": "La2 Tm2 Ge8 Ir4\n1.0\n4.244980 -0.000000 -0.999368\n-0.982770 7.825421 -4.174480\n0.003782 -0.002869 9.531376\nLa Tm Ge Ir\n2 2 8 4\ndirect\n0.000000 0.261048 0.000000 La\n1.000000 0.738951 1.000000 La\n0.793572 0.293572 0.587144 Tm\n0.206428 0.706428 0.412856 Tm\n0.201206 0.050096 0.402413 Ge\n0.798793 0.949904 0.597587 Ge\n0.798793 0.647683 0.597587 Ge\n0.201206 0.352317 0.402413 Ge\n0.421891 0.921892 0.843783 Ge\n0.419893 0.419893 0.839786 Ge\n0.578108 0.078108 0.156217 Ge\n0.580107 0.580107 0.160214 Ge\n0.649035 0.396982 0.298069 Ir\n0.350965 0.603018 0.701931 Ir\n0.649034 0.901087 0.298069 Ir\n0.350965 0.098913 0.701931 Ir\n",
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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": "Li4 Al4 Ge8 O24\n1.0\n9.430748 0.000000 -3.573633\n0.000000 8.407234 0.000000\n-0.043248 0.000000 5.418456\nLi Al Ge O\n4 4 8 24\ndirect\n0.991406 0.784482 0.695461 Li\n0.491406 0.715517 0.195460 Li\n0.008594 0.215517 0.304541 Li\n0.508594 0.284483 0.804541 Li\n0.005753 0.585297 0.255906 Al\n0.505753 0.914702 0.755907 Al\n0.994247 0.414703 0.744095 Al\n0.494247 0.085297 0.244095 Al\n0.277653 0.384439 0.223229 Ge\n0.777653 0.115560 0.723229 Ge\n0.222347 0.884439 0.276772 Ge\n0.722347 0.615560 0.776773 Ge\n0.790725 0.916280 0.218297 Ge\n0.709276 0.416280 0.281704 Ge\n0.209275 0.083720 0.781704 Ge\n0.290724 0.583720 0.718297 Ge\n0.144380 0.923652 0.930518 O\n0.680609 0.816723 0.804434 O\n0.180609 0.683276 0.304433 O\n0.088074 0.398668 0.126037 O\n0.588074 0.101332 0.626037 O\n0.911926 0.601332 0.873965 O\n0.411926 0.898667 0.373964 O\n0.355620 0.423652 0.569483 O\n0.855620 0.076348 0.069483 O\n0.644380 0.576347 0.430518 O\n0.395246 0.754299 0.804736 O\n0.103259 0.572051 0.650216 O\n0.604754 0.245700 0.195265 O\n0.104754 0.254299 0.695265 O\n0.359905 0.509877 0.060573 O\n0.859905 0.990122 0.560574 O\n0.640095 0.490122 0.939428 O\n0.140095 0.009878 0.439427 O\n0.819391 0.316723 0.695568 O\n0.603259 0.927948 0.150216 O\n0.896741 0.427948 0.349786 O\n0.396741 0.072051 0.849786 O\n0.895246 0.745700 0.304736 O\n0.319391 0.183276 0.195567 O\n",
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"created_at": "2022-09-04T14:35:56.668018Z",
"updated_at": "2022-09-04T14:35:56.668048Z",
"structure_string": "Li2 Ti2 Mn2 O8\n1.0\n5.775131 -0.000000 -0.000000\n2.887566 5.059169 -0.064694\n2.887566 1.625395 4.791395\nLi Ti Mn O\n2 2 2 8\ndirect\n0.124918 0.125082 0.125082 Li\n0.875083 0.874918 0.874918 Li\n0.500001 -0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000001 0.500000 0.500000 Mn\n0.500001 0.500000 0.500000 Mn\n0.260471 0.260735 0.260735 O\n0.257869 0.270736 0.713527 O\n0.257868 0.713527 0.270736 O\n0.718061 0.260735 0.260735 O\n0.281941 0.739265 0.739265 O\n0.742133 0.729264 0.286473 O\n0.742133 0.286472 0.729263 O\n0.739531 0.739265 0.739265 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.1039792645185535,
"density_atomic": 0.09957382079163256,
"volume": 140.59920457703734,
"volume_molar": 6.0479157193353945,
"formula_full": "Li2 Ti2 Mn2 O8",
"formula_reduced": "LiTiMnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6360799392446634,
"spacegroup": 74
},
{
"id": "jvasp-89896",
"created_at": "2022-09-04T14:36:02.717320Z",
"updated_at": "2022-09-04T14:36:02.717349Z",
"structure_string": "Ce2 Fe2 Se2 O3\n1.0\n3.997415 -0.000000 -0.000000\n-0.000000 3.997415 -0.000000\n-1.998707 -1.998707 8.968306\nCe Fe Se O\n2 2 2 3\ndirect\n0.318973 0.318973 0.637946 Ce\n0.681025 0.681025 0.362054 Ce\n0.000000 0.499999 0.000000 Fe\n0.499999 0.000000 0.000000 Fe\n0.898893 0.898893 0.797790 Se\n0.101105 0.101105 0.202211 Se\n0.749999 0.249999 0.500000 O\n0.249999 0.749999 0.500000 O\n0.499999 0.499999 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ce",
"Fe",
"Se",
"O"
],
"chemical_system": "Ce-Fe-O-Se",
"density": 6.927321092998711,
"density_atomic": 0.0628020204287947,
"volume": 143.3074913601586,
"volume_molar": 9.589087610370655,
"formula_full": "Ce2 Fe2 Se2 O3",
"formula_reduced": "Ce2Fe2Se2O3",
"formula_anonymous": "A2B2C2D3",
"energy_above_hull": 2.564927692592592,
"spacegroup": 139
}
]
}