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{
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"structure_string": "Ca22 Rh4 N20\n1.0\n14.853757 0.000000 0.000000\n0.000000 14.853757 0.000000\n0.000000 0.000000 3.690412\nCa Rh N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.972764 0.787516 0.500000 Ca\n0.027236 0.212484 0.500000 Ca\n0.527236 0.287516 0.000000 Ca\n0.472764 0.712484 0.000000 Ca\n0.787516 0.972764 0.500000 Ca\n0.212484 0.027236 0.500000 Ca\n0.287516 0.527236 0.000000 Ca\n0.712484 0.472764 0.000000 Ca\n0.698781 0.698781 0.500000 Ca\n0.301219 0.301219 0.500000 Ca\n0.801219 0.198781 0.000000 Ca\n0.198781 0.801219 0.000000 Ca\n0.388077 0.893024 0.500000 Ca\n0.611923 0.106976 0.500000 Ca\n0.111923 0.393024 0.000000 Ca\n0.888077 0.606976 0.000000 Ca\n0.893024 0.388077 0.500000 Ca\n0.106976 0.611923 0.500000 Ca\n0.393024 0.111923 0.000000 Ca\n0.606976 0.888077 0.000000 Ca\n0.301724 0.698276 0.500000 Rh\n0.698276 0.301724 0.500000 Rh\n0.198276 0.198276 0.000000 Rh\n0.801724 0.801724 0.000000 Rh\n0.133164 0.866836 0.500000 N\n0.866836 0.133164 0.500000 N\n0.366836 0.366836 0.000000 N\n0.633164 0.633164 0.000000 N\n0.465431 0.186411 0.500000 N\n0.534569 0.813589 0.500000 N\n0.034569 0.686411 0.000000 N\n0.965431 0.313589 0.000000 N\n0.186411 0.465431 0.500000 N\n0.813589 0.534569 0.500000 N\n0.686411 0.034569 0.000000 N\n0.313589 0.965431 0.000000 N\n0.073882 0.926118 0.500000 N\n0.926118 0.073882 0.500000 N\n0.426118 0.426118 0.000000 N\n0.573882 0.573882 0.000000 N\n0.610092 0.389908 0.500000 N\n0.389908 0.610092 0.500000 N\n0.889908 0.889908 0.000000 N\n0.110092 0.110092 0.000000 N\n",
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{
"id": "mp-1233214",
"created_at": "2022-09-04T14:39:17.204691Z",
"structure_string": "Ba2 Y2 Mg1 Fe4 O10\n1.0\n3.868654 0.000000 0.000000\n0.000000 8.214905 0.000000\n0.000000 0.000000 8.698939\nBa Y Mg Fe O\n2 2 1 4 10\ndirect\n0.000000 0.077357 0.453429 Ba\n0.000000 0.077357 0.046571 Ba\n0.000000 0.539309 0.027991 Y\n0.000000 0.539309 0.472009 Y\n0.000000 0.905043 0.750000 Mg\n0.499999 0.751489 0.250000 Fe\n0.499999 0.259838 0.750000 Fe\n0.499999 0.322198 0.250000 Fe\n0.499999 0.659555 0.750000 Fe\n0.499999 0.681713 0.488562 O\n0.499999 0.328578 0.509092 O\n0.499999 0.681713 0.011437 O\n0.499999 0.328578 0.990908 O\n0.000000 0.621798 0.750000 O\n0.000000 0.358081 0.250000 O\n0.000000 0.699500 0.250000 O\n0.000000 0.164971 0.750000 O\n0.499999 0.041000 0.250000 O\n0.499999 0.912612 0.750000 O\n",
"nsites": 19,
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"elements": [
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"formula_full": "Ba2 Y2 Mg1 Fe4 O10",
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{
"id": "mp-1094344",
"created_at": "2022-09-04T14:39:13.895832Z",
"structure_string": "Mg4 Ti2\n1.0\n1.507894 -8.287264 0.000000\n1.507894 8.287264 0.000000\n0.000000 0.000000 4.914176\nMg Ti\n4 2\ndirect\n0.213034 0.786966 0.250000 Mg\n0.890391 0.109609 0.250000 Mg\n0.109609 0.890391 0.750000 Mg\n0.786966 0.213034 0.750000 Mg\n0.545114 0.454886 0.250000 Ti\n0.454886 0.545114 0.750000 Ti\n",
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{
"id": "mp-1177736",
"created_at": "2022-09-04T14:39:47.610387Z",
"structure_string": "Li9 Cu6 Ni15 O36\n1.0\n5.023599 -0.049630 0.008109\n2.307700 4.473485 0.013345\n-1.963288 3.405585 28.431055\nLi Cu Ni O\n9 6 15 36\ndirect\n0.651452 0.153352 0.997906 Li\n0.154055 0.651346 0.168439 Li\n0.648547 0.156355 0.665401 Li\n0.652166 0.154354 0.331085 Li\n0.834462 0.351977 0.833073 Li\n0.836360 0.350294 0.500200 Li\n0.935176 0.909289 0.915332 Li\n0.934241 0.907950 0.582589 Li\n0.922835 0.925401 0.249649 Li\n0.263494 0.257333 0.916543 Cu\n0.261266 0.256031 0.583435 Cu\n0.250795 0.251058 0.250041 Cu\n0.740286 0.742000 0.749906 Cu\n0.743743 0.742656 0.416333 Cu\n0.736645 0.741052 0.083317 Cu\n0.083314 0.070952 0.750293 Ni\n0.085243 0.072736 0.416551 Ni\n0.079902 0.084561 0.083265 Ni\n0.404563 0.417666 0.750172 Ni\n0.405375 0.420625 0.416719 Ni\n0.589248 0.593806 0.916737 Ni\n0.407901 0.413393 0.082903 Ni\n0.587761 0.591175 0.583801 Ni\n0.503497 0.994997 0.834319 Ni\n0.590000 0.591597 0.250000 Ni\n0.505133 0.998813 0.500651 Ni\n0.997123 0.514778 0.998532 Ni\n0.508675 0.999399 0.167804 Ni\n0.995485 0.513580 0.665946 Ni\n0.997090 0.509821 0.332091 Ni\n0.175393 0.310442 0.794667 O\n0.008517 0.781437 0.712320 O\n0.323877 0.193952 0.706458 O\n0.165355 0.318992 0.460819 O\n0.315562 0.516742 0.953345 O\n0.013620 0.778795 0.378729 O\n0.328278 0.193556 0.372940 O\n0.188065 0.329840 0.128669 O\n0.316227 0.514603 0.620455 O\n0.547549 0.291645 0.881876 O\n0.258453 0.959036 0.881882 O\n0.013145 0.773558 0.046114 O\n0.325773 0.193243 0.037776 O\n0.310019 0.510308 0.286355 O\n0.547770 0.284671 0.548177 O\n0.255038 0.957719 0.549028 O\n0.754098 0.029516 0.786911 O\n0.467672 0.700174 0.785871 O\n0.511033 0.313225 0.213708 O\n0.264516 0.940503 0.215176 O\n0.758946 0.030294 0.453477 O\n0.468490 0.706997 0.452598 O\n0.723827 0.448118 0.715514 O\n0.674966 0.824106 0.958704 O\n0.946836 0.272177 0.951210 O\n0.767258 0.017671 0.120101 O\n0.443025 0.728417 0.118118 O\n0.815944 0.662708 0.873267 O\n0.725131 0.449891 0.381656 O\n0.670737 0.823407 0.625685 O\n0.946162 0.270255 0.618519 O\n0.819024 0.654512 0.541141 O\n0.724704 0.449214 0.048587 O\n0.671431 0.821869 0.292498 O\n0.937915 0.263909 0.284847 O\n0.820258 0.675710 0.207320 O\n",
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"formula_full": "Li9 Cu6 Ni15 O36",
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"spacegroup": 1
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{
"id": "mp-759437",
"created_at": "2022-09-04T14:39:33.399883Z",
"structure_string": "Li8 Fe8 P12 O48\n1.0\n8.719053 0.000000 0.000000\n-0.044344 8.805744 0.000000\n-0.019548 -0.006684 12.214479\nLi Fe P O\n8 8 12 48\ndirect\n0.220687 0.272691 0.819952 Li\n0.291983 0.770508 0.684016 Li\n0.287060 0.728618 0.316373 Li\n0.691153 0.234900 0.312875 Li\n0.786707 0.725640 0.182251 Li\n0.784736 0.774256 0.818332 Li\n0.960567 0.088775 0.279451 Li\n0.920630 0.412470 0.703156 Li\n0.261144 0.047722 0.381410 Fe\n0.255702 0.456239 0.612576 Fe\n0.246277 0.536705 0.115685 Fe\n0.249965 0.954166 0.888967 Fe\n0.743163 0.040955 0.107746 Fe\n0.743089 0.453861 0.887279 Fe\n0.750761 0.545232 0.387883 Fe\n0.748827 0.963173 0.616556 Fe\n0.044807 0.751115 0.501820 P\n0.106131 0.893894 0.147700 P\n0.104572 0.601797 0.853023 P\n0.393804 0.397505 0.353062 P\n0.393441 0.104390 0.646640 P\n0.457817 0.247855 0.001004 P\n0.539792 0.748420 0.000770 P\n0.610949 0.896638 0.353816 P\n0.611162 0.603998 0.648796 P\n0.898340 0.108499 0.852821 P\n0.893616 0.393913 0.147591 P\n0.956991 0.249683 0.497028 P\n0.049440 0.357501 0.572578 O\n0.056140 0.151084 0.420063 O\n0.069424 0.404855 0.156376 O\n0.075355 0.096979 0.842437 O\n0.154447 0.561976 0.969171 O\n0.155040 0.931748 0.030975 O\n0.152803 0.661487 0.579518 O\n0.150069 0.843461 0.424000 O\n0.161423 0.733482 0.180202 O\n0.166999 0.760116 0.819362 O\n0.166177 0.013182 0.231258 O\n0.161944 0.477752 0.770841 O\n0.321676 0.516719 0.275349 O\n0.325643 0.982869 0.726053 O\n0.336131 0.263683 0.680652 O\n0.352575 0.232854 0.322767 O\n0.360619 0.351680 0.074342 O\n0.346063 0.158255 0.926235 O\n0.341878 0.435330 0.469903 O\n0.341445 0.066595 0.529900 O\n0.433822 0.594923 0.661234 O\n0.433750 0.900749 0.339952 O\n0.439146 0.646362 0.073497 O\n0.444035 0.855188 0.929422 O\n0.554351 0.347021 0.922921 O\n0.554826 0.145319 0.074177 O\n0.570958 0.411225 0.343133 O\n0.569250 0.094889 0.657360 O\n0.655338 0.931060 0.472527 O\n0.657746 0.572206 0.529993 O\n0.650206 0.836912 0.078356 O\n0.644582 0.654894 0.923727 O\n0.662938 0.767355 0.681532 O\n0.668429 0.737572 0.319253 O\n0.687626 0.018863 0.278650 O\n0.692346 0.488003 0.724174 O\n0.823971 0.514382 0.226179 O\n0.825750 0.987708 0.775459 O\n0.842788 0.231157 0.185073 O\n0.855829 0.273454 0.821384 O\n0.844345 0.336318 0.421115 O\n0.858546 0.151046 0.574045 O\n0.836283 0.426280 0.031653 O\n0.844053 0.071642 0.969317 O\n0.926523 0.600567 0.841457 O\n0.927452 0.902516 0.159699 O\n0.945856 0.644465 0.430886 O\n0.942862 0.852696 0.573289 O\n",
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{
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{
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"structure_string": "Ce1 U1 Zn17\n1.0\n5.140172 -4.492202 0.000000\n5.140172 4.492202 0.000000\n1.214256 0.000000 6.717650\nCe U Zn\n1 1 17\ndirect\n0.664382 0.664382 0.664382 Ce\n0.334912 0.334912 0.334912 U\n0.702238 0.296805 0.000979 Zn\n0.000979 0.702238 0.296805 Zn\n0.296805 0.000979 0.702238 Zn\n0.000979 0.296805 0.702238 Zn\n0.702238 0.000979 0.296805 Zn\n0.296805 0.702238 0.000979 Zn\n0.351166 0.840721 0.351166 Zn\n0.351166 0.351166 0.840721 Zn\n0.840721 0.351166 0.351166 Zn\n0.646706 0.161288 0.646706 Zn\n0.646706 0.646706 0.161288 Zn\n0.161288 0.646706 0.646706 Zn\n0.000914 0.000914 0.499211 Zn\n0.499211 0.000914 0.000914 Zn\n0.000914 0.499211 0.000914 Zn\n0.899567 0.899567 0.899567 Zn\n0.102303 0.102303 0.102303 Zn\n",
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{
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"structure_string": "Na12 Co2 Se8\n1.0\n4.663161 -8.076831 0.000000\n4.663161 8.076831 0.000000\n0.000000 0.000000 7.207812\nNa Co Se\n12 2 8\ndirect\n0.148348 0.851652 0.532602 Na\n0.296696 0.148348 0.032602 Na\n0.851652 0.703304 0.032602 Na\n0.148348 0.296696 0.532602 Na\n0.703304 0.851652 0.532602 Na\n0.851652 0.148348 0.032602 Na\n0.529028 0.470972 0.358862 Na\n0.058056 0.529028 0.858862 Na\n0.470972 0.941944 0.858862 Na\n0.529028 0.058056 0.358862 Na\n0.941944 0.470972 0.358862 Na\n0.470972 0.529028 0.858862 Na\n0.333333 0.666667 0.243733 Co\n0.666667 0.333333 0.743733 Co\n0.333333 0.666667 0.582808 Se\n0.666667 0.333333 0.082808 Se\n0.189369 0.810631 0.135922 Se\n0.378737 0.189369 0.635922 Se\n0.810631 0.621263 0.635922 Se\n0.189369 0.378737 0.135922 Se\n0.621263 0.810631 0.135922 Se\n0.810631 0.189369 0.635922 Se\n",
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