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{
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"structure_string": "Li3 Fe2 C4 O12\n1.0\n5.371671 -0.120639 -0.131608\n-2.547158 -5.446504 0.127012\n-2.221506 0.514100 -7.983189\nLi Fe C O\n3 2 4 12\ndirect\n0.445081 0.893298 0.342290 Li\n0.171499 -0.036709 0.677010 Li\n0.250567 0.488941 0.844215 Li\n0.672530 0.487568 0.486417 Fe\n0.881722 0.037226 0.011279 Fe\n0.356500 0.429964 0.208049 C\n0.930487 0.903601 0.302159 C\n0.721286 0.109291 0.699260 C\n0.735513 0.611547 0.790599 C\n0.973978 0.122371 0.757356 O\n0.564571 0.064172 0.802890 O\n0.955919 0.617092 0.747585 O\n0.627414 0.141944 0.544470 O\n0.313428 0.518917 0.334648 O\n0.581545 0.392412 0.235986 O\n0.716707 0.943979 0.218994 O\n0.130204 0.946235 0.232052 O\n0.499381 0.530138 0.676170 O\n0.175981 0.377727 0.063344 O\n0.941784 0.824985 0.451504 O\n0.739612 0.684984 0.933981 O\n",
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{
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{
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"updated_at": "2022-09-04T14:36:34.256850Z",
"structure_string": "Te4 Mo2 W1 Se2\n1.0\n3.485898 0.000000 0.000000\n-1.742949 3.018892 0.000010\n0.000000 0.000095 30.297479\nTe Mo W Se\n4 2 1 2\ndirect\n0.333305 0.666611 0.403602 Te\n0.666674 0.333346 0.519937 Te\n0.666664 0.333326 0.641529 Te\n0.333310 0.666621 0.281385 Te\n0.333334 0.666668 0.117675 Mo\n0.333334 0.666667 0.580787 Mo\n0.666644 0.333287 0.342487 W\n0.666668 0.333335 0.064180 Se\n0.666671 0.333341 0.171262 Se\n",
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{
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"created_at": "2022-09-04T14:36:34.251220Z",
"updated_at": "2022-09-04T14:36:34.251251Z",
"structure_string": "Y3 Mn3 Ga2 Ge1\n1.0\n6.993740 0.000000 0.000000\n-3.496871 6.056756 0.000000\n-0.000000 -0.000000 4.113869\nY Mn Ga Ge\n3 3 2 1\ndirect\n0.914534 0.664851 0.500000 Y\n0.750317 0.085466 0.500000 Y\n0.335150 0.249683 0.500000 Y\n0.558101 0.662768 -0.000000 Mn\n0.104667 0.441899 -0.000000 Mn\n0.337233 0.895334 -0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.333334 0.666667 0.500000 Ga\n0.666667 0.333334 -0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:36:34.175783Z",
"updated_at": "2022-09-04T14:36:34.175810Z",
"structure_string": "Er2 Ag2 P4 Se12\n1.0\n3.307377 -5.728544 0.000000\n3.307377 5.728544 0.000000\n0.000000 0.000000 13.496468\nEr Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333334 0.666667 0.250000 Ag\n0.666667 0.333334 0.750000 Ag\n0.666667 0.333334 0.334771 P\n0.666667 0.333334 0.165229 P\n0.333334 0.666667 0.665229 P\n0.333334 0.666667 0.834771 P\n0.341044 0.321868 0.384063 Se\n0.678133 0.658957 0.115937 Se\n0.341044 0.019176 0.115937 Se\n0.980825 0.321868 0.115937 Se\n0.019176 0.341044 0.615937 Se\n0.658957 0.980825 0.884063 Se\n0.658957 0.678133 0.615937 Se\n0.321868 0.341044 0.884063 Se\n0.678133 0.019176 0.384063 Se\n0.019176 0.678133 0.884063 Se\n0.321868 0.980825 0.615937 Se\n0.980825 0.658957 0.384063 Se\n",
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{
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"created_at": "2022-09-04T14:36:20.009551Z",
"updated_at": "2022-09-04T14:36:20.009570Z",
"structure_string": "K6 Sm2 P4 O16\n1.0\n5.645358 0.000000 0.000000\n0.000000 7.392253 -0.103147\n0.000000 0.013352 9.502261\nK Sm P O\n6 2 4 16\ndirect\n0.250000 0.800324 0.917787 K\n0.750000 0.199676 0.082213 K\n0.750000 0.634596 0.408255 K\n0.250000 0.365403 0.591745 K\n0.750000 0.493047 0.808845 K\n0.250000 0.506953 0.191155 K\n0.750000 0.993148 0.708625 Sm\n0.250000 0.006851 0.291375 Sm\n0.250000 0.806048 0.574258 P\n0.250000 0.234785 0.912597 P\n0.750000 0.765214 0.087403 P\n0.750000 0.193951 0.425741 P\n0.025872 0.154781 0.838394 O\n0.250000 0.441430 0.898974 O\n0.750000 0.558569 0.101025 O\n0.474925 0.749277 0.657392 O\n0.974925 0.250723 0.342608 O\n0.525075 0.250723 0.342608 O\n0.025075 0.749277 0.657392 O\n0.250000 0.013305 0.550471 O\n0.750000 0.986695 0.449528 O\n0.250000 0.715112 0.425163 O\n0.750000 0.284887 0.574837 O\n0.525872 0.845218 0.161605 O\n0.974128 0.845218 0.161605 O\n0.474128 0.154781 0.838394 O\n0.250000 0.176196 0.069487 O\n0.750000 0.823803 0.930513 O\n",
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{
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"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
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{
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"structure_string": "Li2 Er2 P8 O24\n1.0\n6.436966 0.000232 2.783262\n2.211763 7.685141 3.720853\n0.003065 0.023232 8.829024\nLi Er P O\n2 2 8 24\ndirect\n0.293220 0.750010 0.249991 Li\n0.706781 0.249990 0.750008 Li\n0.796432 0.750000 0.249995 Er\n0.203569 0.249999 0.750004 Er\n0.688478 0.884820 0.841234 P\n0.311523 0.115179 0.158765 P\n0.001560 0.694767 0.597359 P\n0.293689 0.805233 0.902634 P\n0.706312 0.194766 0.097365 P\n0.414546 0.615174 0.658763 P\n0.998441 0.305233 0.402639 P\n0.585455 0.384826 0.341236 P\n0.329877 0.644554 0.845237 O\n0.986511 0.279838 0.584719 O\n0.986661 0.524030 0.735866 O\n0.148917 0.779842 0.084715 O\n0.167796 0.184434 0.042617 O\n0.819650 0.855451 0.654754 O\n0.783002 0.262443 0.424000 O\n0.436080 0.925177 0.201218 O\n0.753438 0.024025 0.235869 O\n0.216999 0.737556 0.575999 O\n0.013490 0.720161 0.415280 O\n0.246563 0.975975 0.764129 O\n0.530558 0.762439 0.924009 O\n0.013340 0.475970 0.264133 O\n0.670124 0.355445 0.154762 O\n0.563921 0.074822 0.798780 O\n0.394839 0.315572 0.457398 O\n0.832205 0.815565 0.957382 O\n0.562466 0.574821 0.298772 O\n0.180351 0.144549 0.345245 O\n0.437535 0.425178 0.701227 O\n0.851084 0.220157 0.915284 O\n0.469443 0.237560 0.075990 O\n0.605162 0.684427 0.542601 O\n",
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{
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"created_at": "2022-09-04T14:36:39.439803Z",
"updated_at": "2022-09-04T14:36:39.439828Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.388327 -0.000000 0.000000\n-1.694163 2.934372 0.006527\n-0.000000 -0.050283 26.883989\nTe Mo W Se\n2 3 1 6\ndirect\n0.333480 0.666959 0.821033 Te\n0.333760 0.667519 0.680327 Te\n0.331832 0.663661 0.008062 Mo\n0.335305 0.670608 0.493441 Mo\n0.665894 0.331788 0.250733 Mo\n0.666965 0.333928 0.750679 W\n0.332438 0.664876 0.312187 Se\n0.665241 0.330478 0.946583 Se\n0.668747 0.337492 0.431992 Se\n0.665123 0.330245 0.069509 Se\n0.668541 0.337080 0.554921 Se\n0.332684 0.665367 0.189280 Se\n",
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"structure_string": "K1 La1 Cu2 O4\n1.0\n3.942479 0.000000 0.000000\n0.000000 3.942479 0.000000\n-0.000000 0.000000 7.204325\nK La Cu O\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.739190 Cu\n0.500000 0.500000 0.260811 Cu\n-0.000000 0.500000 0.717621 O\n0.500000 0.000000 0.717621 O\n-0.000000 0.500000 0.282379 O\n0.500000 0.000000 0.282379 O\n",
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{
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"structure_string": "Rb4 Fe4 P8 O28\n1.0\n7.511184 0.007102 0.000000\n-2.234084 8.025736 0.000000\n0.000000 0.000000 10.055144\nRb Fe P O\n4 4 8 28\ndirect\n0.816331 0.455193 0.811058 Rb\n0.816332 0.955193 0.688942 Rb\n0.183668 0.044807 0.311058 Rb\n0.183669 0.544807 0.188942 Rb\n0.764713 0.738361 0.098530 Fe\n0.235287 0.761639 0.598530 Fe\n0.235287 0.261639 0.901470 Fe\n0.764713 0.238361 0.401470 Fe\n0.862259 0.665794 0.407469 P\n0.137741 0.834206 0.907468 P\n0.862259 0.165794 0.092531 P\n0.137741 0.334206 0.592531 P\n0.438821 0.187289 0.635721 P\n0.438821 0.687290 0.864279 P\n0.561179 0.812711 0.364279 P\n0.561179 0.312711 0.135721 P\n0.364780 0.274123 0.080591 O\n0.635219 0.225877 0.580590 O\n0.635220 0.725878 0.919409 O\n0.364781 0.774123 0.419409 O\n0.912182 0.236266 0.232638 O\n0.087818 0.263734 0.732638 O\n0.554380 0.263508 0.283235 O\n0.659021 0.687380 0.443103 O\n0.445620 0.236492 0.783235 O\n0.445620 0.736492 0.716765 O\n0.554380 0.763508 0.216764 O\n-0.004744 0.273066 0.991830 O\n0.004744 0.226935 0.491830 O\n0.004745 0.726935 0.008171 O\n-0.004743 0.773066 0.508170 O\n0.679791 0.487519 0.104714 O\n0.912182 0.736267 0.267362 O\n0.320209 0.012481 0.604714 O\n0.679791 0.987520 0.395286 O\n0.848777 0.982029 0.082949 O\n0.151224 0.517971 0.582948 O\n0.151224 0.017971 0.917051 O\n0.848776 0.482029 0.417051 O\n0.659021 0.187380 0.056897 O\n0.340979 0.312620 0.556897 O\n0.340979 0.812620 0.943103 O\n0.320209 0.512481 0.895286 O\n0.087818 0.763734 0.767362 O\n",
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{
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"structure_string": "Zr1 Ti1 Ni2 H6\n1.0\n5.408173 -0.002532 0.000000\n-4.325242 3.246631 0.000000\n0.000000 0.000000 4.263052\nZr Ti Ni H\n1 1 2 6\ndirect\n0.142084 0.857916 0.000000 Zr\n0.858105 0.141896 0.500000 Ti\n0.565602 0.434398 0.500000 Ni\n0.428192 0.571808 0.000000 Ni\n0.693727 0.306274 0.743966 H\n0.316186 0.683814 0.727939 H\n0.693727 0.306274 0.256034 H\n0.316186 0.683814 0.272061 H\n0.059176 0.940824 0.500000 H\n0.927016 0.072985 0.000000 H\n",
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"formula_reduced": "ZrTi(NiH3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.034471763333334,
"spacegroup": 38
}
]
}