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{
"id": "mp-540219",
"created_at": "2022-09-04T14:44:58.914321Z",
"structure_string": "Li2 Cr1 P8 O24\n1.0\n7.224694 0.000000 0.000000\n-2.512547 6.918622 0.000000\n-3.244695 -2.721975 8.929717\nLi Cr P O\n2 1 8 24\ndirect\n0.808134 0.555340 0.750764 Li\n0.995132 0.506787 0.515685 Li\n0.200529 0.455379 0.254539 Cr\n0.291055 0.757607 0.028859 P\n0.730147 0.762214 0.468819 P\n0.975377 0.173959 0.679670 P\n0.501923 0.208898 0.199343 P\n0.504003 0.801005 0.824133 P\n0.010771 0.808066 0.295492 P\n0.271516 0.228847 0.515243 P\n0.712467 0.256560 0.986983 P\n0.251375 0.592849 0.103935 O\n0.426342 0.969192 0.161740 O\n0.109794 0.762431 0.904056 O\n0.488888 0.651059 0.399973 O\n0.703817 0.304851 0.339273 O\n0.316435 0.258673 0.202637 O\n0.941552 0.362142 0.668621 O\n0.771136 0.989031 0.546309 O\n0.017597 0.131848 0.828441 O\n0.866679 0.687567 0.573128 O\n0.806571 0.793496 0.333061 O\n0.473085 0.745733 0.969709 O\n0.541561 0.265294 0.057236 O\n0.174384 0.180164 0.635884 O\n0.149283 0.328310 0.416365 O\n0.967530 0.836520 0.143450 O\n0.211839 0.004313 0.420083 O\n0.064029 0.629975 0.323598 O\n0.678804 0.749674 0.803217 O\n0.298156 0.703857 0.684679 O\n0.909573 0.258758 0.106998 O\n0.509544 0.337618 0.590104 O\n0.577324 0.040190 0.865108 O\n0.745840 0.413875 0.907960 O\n",
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"spacegroup": 1
},
{
"id": "mp-849410",
"created_at": "2022-09-04T14:44:59.445207Z",
"structure_string": "Li6 Mn9 B9 O27\n1.0\n8.302940 0.000000 0.000000\n-4.112144 7.787022 0.000000\n-0.066780 -3.766201 8.736655\nLi Mn B O\n6 9 9 27\ndirect\n0.011694 0.717606 0.740263 Li\n0.024002 0.721140 0.411406 Li\n0.279864 0.306840 0.263704 Li\n0.282446 0.293411 0.601903 Li\n0.707447 0.980598 0.826340 Li\n0.698960 0.983044 0.154375 Li\n0.634965 0.634472 0.543123 Mn\n0.620732 0.604919 0.874519 Mn\n0.660635 0.652278 0.218195 Mn\n0.353314 0.014607 0.002099 Mn\n0.367780 0.008239 0.331843 Mn\n0.392381 0.009779 0.667068 Mn\n0.976580 0.342256 0.447349 Mn\n0.993427 0.366685 0.118813 Mn\n0.998919 0.357144 0.786055 Mn\n0.011463 0.996554 0.669402 B\n0.324770 0.665176 0.391983 B\n0.332279 0.665590 0.720264 B\n0.013174 0.013432 0.338457 B\n0.341120 0.671914 0.050426 B\n0.980743 0.988095 0.998784 B\n0.667827 0.336413 0.624150 B\n0.663769 0.337465 0.276847 B\n0.662036 0.321308 0.930433 B\n0.075488 0.893444 0.948228 O\n0.090718 0.900991 0.318047 O\n0.103924 0.893239 0.632310 O\n0.134075 0.550320 0.350927 O\n0.142559 0.561666 0.684028 O\n0.156359 0.541769 0.009465 O\n0.395698 0.858449 0.461913 O\n0.408239 0.862725 0.114444 O\n0.424819 0.860226 0.772188 O\n0.078479 0.178920 0.084365 O\n0.107209 0.187345 0.714513 O\n0.129010 0.208146 0.403853 O\n0.442657 0.592776 0.362097 O\n0.440880 0.579702 0.706403 O\n0.474069 0.614119 0.032231 O\n0.785826 0.894443 0.964406 O\n0.821608 0.904855 0.659556 O\n0.823588 0.935808 0.296242 O\n0.470150 0.226610 0.238418 O\n0.474416 0.214325 0.584118 O\n0.469869 0.197201 0.877313 O\n0.724151 0.511482 0.994554 O\n0.733262 0.530165 0.695754 O\n0.746770 0.532176 0.348226 O\n0.773420 0.254764 0.245806 O\n0.788623 0.271594 0.595772 O\n0.783743 0.253774 0.917021 O\n",
"nsites": 51,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density": 3.1318544063783746,
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"volume": 564.8699705612958,
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"formula_full": "Li6 Mn9 B9 O27",
"formula_reduced": "Li2Mn3(BO3)3",
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{
"id": "mp-1042403",
"created_at": "2022-09-04T14:44:59.468524Z",
"structure_string": "Ca6 Cr12 Cu6 O42\n1.0\n8.970883 0.000000 0.000000\n0.000000 10.174264 -0.407395\n0.000000 -0.075667 10.351855\nCa Cr Cu O\n6 12 6 42\ndirect\n0.442333 0.176525 0.567088 Ca\n0.931629 0.500000 0.750000 Ca\n0.442333 0.823475 0.932912 Ca\n0.068371 0.500000 0.250000 Ca\n0.557667 0.823475 0.432912 Ca\n0.557667 0.176525 0.067088 Ca\n0.208036 0.163083 0.289864 Cr\n0.746769 0.164502 0.381431 Cr\n0.253231 0.164502 0.881431 Cr\n0.791964 0.163083 0.789864 Cr\n0.289189 0.475884 0.960266 Cr\n0.746769 0.835498 0.118569 Cr\n0.710811 0.475884 0.460266 Cr\n0.253231 0.835498 0.618569 Cr\n0.289189 0.524116 0.539734 Cr\n0.710811 0.524116 0.039734 Cr\n0.791964 0.836917 0.710136 Cr\n0.208036 0.836917 0.210136 Cr\n0.941967 0.807228 0.409957 Cu\n0.058033 0.192772 0.590043 Cu\n0.448061 0.500000 0.250000 Cu\n0.941967 0.192772 0.090043 Cu\n0.551939 0.500000 0.750000 Cu\n0.058033 0.807228 0.909957 Cu\n0.788335 0.189527 0.955115 O\n0.769702 0.827097 0.281382 O\n0.853865 0.000000 0.750000 O\n0.877907 0.510737 0.103858 O\n0.381803 0.945872 0.569327 O\n0.922591 0.263451 0.718378 O\n0.356016 0.309518 0.936150 O\n0.122093 0.510737 0.603858 O\n0.712243 0.487731 0.876779 O\n0.381803 0.054128 0.930673 O\n0.712243 0.512269 0.623221 O\n0.415110 0.571798 0.879652 O\n0.909466 0.854741 0.040604 O\n0.077409 0.263451 0.218378 O\n0.643984 0.690482 0.063850 O\n0.356016 0.690482 0.563850 O\n0.922591 0.736549 0.781622 O\n0.618197 0.054128 0.430673 O\n0.211665 0.189527 0.455115 O\n0.584890 0.428202 0.120348 O\n0.374289 0.812687 0.273602 O\n0.287757 0.512269 0.123221 O\n0.090534 0.854741 0.540604 O\n0.287757 0.487731 0.376779 O\n0.877907 0.489263 0.396142 O\n0.584890 0.571798 0.379652 O\n0.122093 0.489263 0.896142 O\n0.625711 0.812687 0.773602 O\n0.625711 0.187313 0.726398 O\n0.090534 0.145259 0.959396 O\n0.077409 0.736549 0.281622 O\n0.788335 0.810473 0.544885 O\n0.146135 0.000000 0.250000 O\n0.230298 0.827097 0.781382 O\n0.618197 0.945872 0.069327 O\n0.909466 0.145259 0.459396 O\n0.211665 0.810473 0.044885 O\n0.769702 0.172903 0.218618 O\n0.415110 0.428202 0.620348 O\n0.643984 0.309518 0.436150 O\n0.230298 0.172903 0.718618 O\n0.374289 0.187313 0.226398 O\n",
"nsites": 66,
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"elements": [
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"Cr",
"Cu",
"O"
],
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"density": 3.3712749976801204,
"density_atomic": 0.06987385280304194,
"volume": 944.5593358940515,
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"formula_full": "Ca6 Cr12 Cu6 O42",
"formula_reduced": "CaCr2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -488.86751290000007,
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},
{
"id": "mp-1182916",
"created_at": "2022-09-04T14:44:59.493389Z",
"structure_string": "Al4 Se4 O40\n1.0\n9.853511 0.000000 0.000000\n0.000000 8.536298 0.000000\n0.000000 7.799464 8.818501\nAl Se O\n4 4 40\ndirect\n0.968500 0.994494 0.641793 Al\n0.531500 0.994494 0.141793 Al\n0.031500 0.005506 0.358207 Al\n0.468500 0.005506 0.858207 Al\n0.347159 0.662339 0.714455 Se\n0.152841 0.662339 0.214455 Se\n0.652841 0.337661 0.285545 Se\n0.847159 0.337661 0.785545 Se\n0.082572 0.007421 0.507724 O\n0.417428 0.007421 0.007724 O\n0.917428 0.992579 0.492276 O\n0.582572 0.992579 0.992276 O\n0.088626 0.985935 0.769745 O\n0.411374 0.985935 0.269745 O\n0.911374 0.014065 0.230255 O\n0.588626 0.014065 0.730255 O\n0.815794 0.980663 0.741935 O\n0.684206 0.980663 0.241935 O\n0.184206 0.019337 0.258065 O\n0.315794 0.019337 0.758065 O\n0.995438 0.671512 0.829708 O\n0.504562 0.671512 0.329708 O\n0.004562 0.328488 0.170292 O\n0.495438 0.328488 0.670292 O\n0.461060 0.687997 0.986956 O\n0.038940 0.687997 0.486956 O\n0.538940 0.312003 0.013044 O\n0.961060 0.312003 0.513044 O\n0.793014 0.475988 0.227889 O\n0.706986 0.475988 0.727889 O\n0.206986 0.524012 0.772111 O\n0.293014 0.524012 0.272111 O\n0.633678 0.403012 0.023902 O\n0.866322 0.403012 0.523902 O\n0.366322 0.596988 0.976098 O\n0.133678 0.596988 0.476098 O\n0.579965 0.514814 0.390478 O\n0.920035 0.514814 0.890478 O\n0.420035 0.485186 0.609522 O\n0.079965 0.485186 0.109522 O\n0.673275 0.095333 0.445409 O\n0.826725 0.095333 0.945409 O\n0.326725 0.904667 0.554591 O\n0.173275 0.904667 0.054591 O\n0.693194 0.880643 0.767641 O\n0.806806 0.880643 0.267641 O\n0.306806 0.119357 0.232359 O\n0.193194 0.119357 0.732359 O\n",
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],
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"formula_full": "Al4 Se4 O40",
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{
"id": "mp-1104535",
"created_at": "2022-09-04T14:44:59.494558Z",
"structure_string": "Hf4 Cu2 Si8\n1.0\n1.841376 -16.271449 0.000000\n1.841376 16.271449 0.000000\n0.000000 0.000000 3.664296\nHf Cu Si\n4 2 8\ndirect\n0.952902 0.047098 0.750000 Hf\n0.047098 0.952902 0.250000 Hf\n0.676596 0.323404 0.750000 Hf\n0.323404 0.676596 0.250000 Hf\n0.250054 0.749946 0.750000 Cu\n0.749946 0.250054 0.250000 Cu\n0.524366 0.475634 0.750000 Si\n0.475634 0.524366 0.250000 Si\n0.387426 0.612574 0.750000 Si\n0.612574 0.387426 0.250000 Si\n0.112884 0.887116 0.750000 Si\n0.887116 0.112884 0.250000 Si\n0.797903 0.202097 0.750000 Si\n0.202097 0.797903 0.250000 Si\n",
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},
{
"id": "mp-1214535",
"created_at": "2022-09-04T14:44:59.520267Z",
"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.184258 3.002071 0.000000\n-5.184258 3.002071 0.000000\n0.000000 0.421081 15.045625\nBa Nd Ir O\n6 2 4 18\ndirect\n0.996719 0.003281 0.750000 Ba\n0.003281 0.996719 0.250000 Ba\n0.327783 0.659054 0.599500 Ba\n0.672217 0.340946 0.400500 Ba\n0.340946 0.672217 0.900500 Ba\n0.659054 0.327783 0.099500 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.652606 0.319430 0.666267 Ir\n0.347394 0.680570 0.333733 Ir\n0.680570 0.347394 0.833733 Ir\n0.319430 0.652606 0.166267 Ir\n0.795918 0.147821 0.592706 O\n0.204082 0.852179 0.407294 O\n0.852179 0.204082 0.907294 O\n0.147821 0.795918 0.092706 O\n0.329098 0.148218 0.599820 O\n0.670902 0.851782 0.400180 O\n0.851782 0.670902 0.900180 O\n0.148218 0.329098 0.099820 O\n0.508323 0.491677 0.750000 O\n0.491677 0.508323 0.250000 O\n0.390031 0.205808 0.921057 O\n0.609969 0.794192 0.078943 O\n0.794192 0.609969 0.578943 O\n0.205808 0.390031 0.421057 O\n0.507726 0.020700 0.759268 O\n0.492274 0.979300 0.240732 O\n0.979300 0.492274 0.740732 O\n0.020700 0.507726 0.259268 O\n",
"nsites": 30,
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"Ir",
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"formula_full": "Ba6 Nd2 Ir4 O18",
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{
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"structure_string": "Fe8 Ni2 Se20\n1.0\n3.617966 0.000000 0.000000\n0.000000 4.850560 0.000000\n0.000000 0.112206 29.027627\nFe Ni Se\n8 2 20\ndirect\n0.500000 0.500034 0.899975 Fe\n0.500000 0.499966 0.100025 Fe\n0.500000 0.498234 0.299714 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.501766 0.700286 Fe\n0.000000 0.000197 0.800057 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.999803 0.199943 Fe\n0.000000 0.999808 0.399879 Ni\n0.000000 0.000192 0.600121 Ni\n0.500000 0.281211 0.826649 Se\n0.500000 0.281199 0.026455 Se\n0.500000 0.280620 0.225963 Se\n0.500000 0.293147 0.426772 Se\n0.500000 0.293794 0.627162 Se\n0.500000 0.718801 0.973545 Se\n0.500000 0.718789 0.173351 Se\n0.500000 0.706206 0.372838 Se\n0.500000 0.706853 0.573228 Se\n0.500000 0.719380 0.774037 Se\n0.000000 0.781354 0.873658 Se\n0.000000 0.781153 0.073500 Se\n0.000000 0.782551 0.273244 Se\n0.000000 0.780755 0.474944 Se\n0.000000 0.779262 0.675211 Se\n0.000000 0.218847 0.926500 Se\n0.000000 0.218646 0.126342 Se\n0.000000 0.220738 0.324789 Se\n0.000000 0.219245 0.525056 Se\n0.000000 0.217449 0.726756 Se\n",
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"formula_full": "Fe8 Ni2 Se20",
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{
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{
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{
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"structure_string": "Li3 Nb4 Ni1 O12\n1.0\n2.593241 1.532070 4.735957\n-5.260081 3.113541 9.496981\n-2.627189 -1.441751 9.461878\nLi Nb Ni O\n3 4 1 12\ndirect\n0.285505 0.497839 0.284986 Li\n0.792834 0.502499 0.779702 Li\n0.779789 0.004466 0.783063 Li\n0.009190 0.511153 0.988493 Nb\n0.508680 0.499345 0.496068 Nb\n0.004628 0.001849 0.997499 Nb\n0.505234 0.001848 0.499536 Nb\n0.284796 0.990148 0.302671 Ni\n0.101495 0.826032 0.724277 O\n0.213104 0.607677 0.627253 O\n0.611540 0.682403 0.859652 O\n0.713668 0.874075 0.364485 O\n0.360242 0.803355 0.113119 O\n0.109669 0.314881 0.724892 O\n0.860699 0.691822 0.226289 O\n0.221461 0.123643 0.613594 O\n0.613546 0.176876 0.859937 O\n0.720980 0.376140 0.358146 O\n0.368985 0.324265 0.097168 O\n0.863553 0.189684 0.228770 O\n",
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{
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"structure_string": "Na16 Zn8 S16 O64\n1.0\n10.520525 0.000000 0.000000\n0.000000 8.813166 0.000000\n0.000000 8.598439 15.314885\nNa Zn S O\n16 8 16 64\ndirect\n0.006977 0.500000 0.750000 Na\n0.602473 0.816022 0.986074 Na\n0.419986 0.000000 0.250000 Na\n0.893892 0.280828 0.019433 Na\n0.397527 0.183978 0.013926 Na\n0.602473 0.183978 0.513926 Na\n0.159640 0.000000 0.750000 Na\n0.993023 0.500000 0.250000 Na\n0.347326 0.500000 0.750000 Na\n0.106108 0.719172 0.980567 Na\n0.840360 0.000000 0.250000 Na\n0.580014 0.000000 0.750000 Na\n0.652674 0.500000 0.250000 Na\n0.106108 0.280828 0.519433 Na\n0.397527 0.816022 0.486074 Na\n0.893892 0.719172 0.480567 Na\n0.125286 0.051022 0.375930 Zn\n0.619259 0.461639 0.623107 Zn\n0.619259 0.538361 0.876893 Zn\n0.380741 0.538361 0.376893 Zn\n0.874714 0.948978 0.624070 Zn\n0.874714 0.051022 0.875930 Zn\n0.380741 0.461639 0.123107 Zn\n0.125286 0.948978 0.124070 Zn\n0.870001 0.833223 0.090435 S\n0.110967 0.279800 0.157334 S\n0.110967 0.720200 0.342666 S\n0.129999 0.166777 0.909565 S\n0.372356 0.339346 0.595560 S\n0.889033 0.720200 0.842666 S\n0.607418 0.230260 0.842837 S\n0.627644 0.660654 0.404440 S\n0.607418 0.769740 0.657163 S\n0.129999 0.833223 0.590435 S\n0.889033 0.279800 0.657334 S\n0.627644 0.339346 0.095560 S\n0.870001 0.166777 0.409565 S\n0.392582 0.230260 0.342837 S\n0.372356 0.660654 0.904440 S\n0.392582 0.769740 0.157163 S\n0.269693 0.733499 0.840023 O\n0.312875 0.917154 0.152987 O\n0.156642 0.979387 0.606456 O\n0.520075 0.215383 0.115968 O\n0.681029 0.392300 0.006645 O\n0.520075 0.784617 0.384032 O\n0.183355 0.133168 0.995979 O\n0.156642 0.020613 0.893544 O\n0.304241 0.647139 0.147107 O\n0.456269 0.681846 0.244431 O\n0.985840 0.815293 0.584745 O\n0.428017 0.498165 0.906789 O\n0.318971 0.607700 0.993355 O\n0.079839 0.252866 0.246226 O\n0.571983 0.501835 0.093211 O\n0.479925 0.784617 0.884032 O\n0.252523 0.732140 0.351596 O\n0.985840 0.184707 0.915255 O\n0.941428 0.445951 0.591554 O\n0.949892 0.134129 0.648220 O\n0.949892 0.865871 0.851780 O\n0.681029 0.607700 0.493355 O\n0.695759 0.352861 0.852893 O\n0.179889 0.332809 0.839956 O\n0.318971 0.392300 0.506645 O\n0.479925 0.215383 0.615968 O\n0.058572 0.554049 0.408446 O\n0.820111 0.667191 0.160044 O\n0.252523 0.267860 0.148404 O\n0.050108 0.134129 0.148220 O\n0.014160 0.815293 0.084745 O\n0.488106 0.157191 0.411811 O\n0.730307 0.266501 0.159977 O\n0.058572 0.445951 0.091554 O\n0.543731 0.681846 0.744431 O\n0.920161 0.747134 0.753774 O\n0.571983 0.498165 0.406789 O\n0.695759 0.647139 0.647107 O\n0.920161 0.252866 0.746226 O\n0.820111 0.332809 0.339956 O\n0.941428 0.554049 0.908446 O\n0.543731 0.318154 0.755569 O\n0.511894 0.157191 0.911811 O\n0.511894 0.842809 0.588189 O\n0.183355 0.866832 0.504021 O\n0.269693 0.266501 0.659977 O\n0.747477 0.267860 0.648404 O\n0.312875 0.082846 0.347013 O\n0.816645 0.866832 0.004021 O\n0.816645 0.133168 0.495979 O\n0.428017 0.501835 0.593211 O\n0.488106 0.842809 0.088189 O\n0.843358 0.979387 0.106456 O\n0.843358 0.020613 0.393544 O\n0.050108 0.865871 0.351780 O\n0.014160 0.184707 0.415255 O\n0.179889 0.667191 0.660044 O\n0.304241 0.352861 0.352893 O\n0.747477 0.732140 0.851596 O\n0.456269 0.318154 0.255569 O\n0.687125 0.082846 0.847013 O\n0.730307 0.733499 0.340023 O\n0.079839 0.747134 0.253774 O\n0.687125 0.917154 0.652987 O\n",
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{
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"structure_string": "K8 Li8 Cr8 O32\n1.0\n5.277399 0.000000 0.000000\n0.000000 8.489167 0.000000\n0.000000 0.000000 19.765416\nK Li Cr O\n8 8 8 32\ndirect\n0.794176 0.481396 0.235295 K\n0.767560 0.174202 0.052211 K\n0.267560 0.325798 0.552211 K\n0.267560 0.825798 0.947789 K\n0.767560 0.674202 0.447789 K\n0.794176 0.981396 0.264705 K\n0.294176 0.018604 0.735295 K\n0.294176 0.518604 0.764705 K\n0.246659 0.498072 0.056710 Li\n0.246926 0.308424 0.344895 Li\n0.746926 0.191576 0.844895 Li\n0.746926 0.691576 0.655105 Li\n0.246659 0.998072 0.443290 Li\n0.746659 0.001928 0.556710 Li\n0.746659 0.501928 0.943290 Li\n0.246926 0.808424 0.155105 Li\n0.748411 0.795144 0.822561 Cr\n0.248411 0.204856 0.177439 Cr\n0.250504 0.782757 0.572272 Cr\n0.248411 0.704856 0.322561 Cr\n0.750504 0.717243 0.072272 Cr\n0.250504 0.282757 0.927728 Cr\n0.748411 0.295144 0.677439 Cr\n0.750504 0.217243 0.427728 Cr\n0.617191 0.555128 0.037925 O\n0.204490 0.133970 0.979575 O\n0.637945 0.763353 0.744510 O\n0.065071 0.192015 0.418610 O\n0.116181 0.245545 0.853562 O\n0.142747 0.346508 0.125778 O\n0.116181 0.745545 0.646438 O\n0.137945 0.236647 0.255490 O\n0.616181 0.254455 0.353562 O\n0.641591 0.969177 0.849211 O\n0.642747 0.153492 0.625778 O\n0.565071 0.307985 0.918610 O\n0.137945 0.736647 0.244510 O\n0.065071 0.692015 0.081390 O\n0.141591 0.530823 0.349211 O\n0.637945 0.263353 0.755490 O\n0.617191 0.055128 0.462075 O\n0.141591 0.030823 0.150789 O\n0.565071 0.807985 0.581390 O\n0.642747 0.653492 0.874222 O\n0.061650 0.294385 0.678734 O\n0.142747 0.846508 0.374222 O\n0.704490 0.866030 0.020425 O\n0.704490 0.366030 0.479575 O\n0.117191 0.444872 0.962075 O\n0.117191 0.944872 0.537925 O\n0.616181 0.754455 0.146438 O\n0.061650 0.794385 0.821266 O\n0.561650 0.705615 0.321266 O\n0.641591 0.469177 0.650789 O\n0.204490 0.633970 0.520425 O\n0.561650 0.205615 0.178734 O\n",
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}
]
}