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{
"id": "mp-1194890",
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"structure_string": "Mg63 Si32 Bi1\n1.0\n12.750011 0.000000 0.000000\n0.000000 12.750011 0.000000\n0.000000 0.000000 12.750011\nMg Si Bi\n63 32 1\ndirect\n0.744741 0.000000 0.000000 Mg\n0.000000 0.000000 0.255259 Mg\n0.000000 0.744741 0.000000 Mg\n0.000000 0.000000 0.744741 Mg\n0.000000 0.255259 0.000000 Mg\n0.255259 0.000000 0.000000 Mg\n0.749806 0.500000 0.500000 Mg\n0.500000 0.500000 0.250194 Mg\n0.500000 0.749806 0.500000 Mg\n0.500000 0.500000 0.749806 Mg\n0.500000 0.250194 0.500000 Mg\n0.250194 0.500000 0.500000 Mg\n0.249946 0.500000 0.000000 Mg\n0.500000 0.000000 0.750054 Mg\n0.000000 0.249946 0.500000 Mg\n0.249946 0.000000 0.500000 Mg\n0.500000 0.249946 0.000000 Mg\n0.000000 0.500000 0.750054 Mg\n0.500000 0.000000 0.249946 Mg\n0.000000 0.750054 0.500000 Mg\n0.500000 0.750054 0.000000 Mg\n0.000000 0.500000 0.249946 Mg\n0.750054 0.500000 0.000000 Mg\n0.750054 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250092 0.250092 0.250092 Mg\n0.250092 0.749908 0.749908 Mg\n0.749908 0.250092 0.749908 Mg\n0.749908 0.749908 0.250092 Mg\n0.747306 0.252694 0.252694 Mg\n0.252694 0.747306 0.252694 Mg\n0.747306 0.747306 0.747306 Mg\n0.252694 0.252694 0.747306 Mg\n0.750013 0.750013 0.499841 Mg\n0.750013 0.500158 0.249987 Mg\n0.500158 0.750013 0.249987 Mg\n0.750013 0.249987 0.500158 Mg\n0.750013 0.499841 0.750013 Mg\n0.500158 0.249987 0.750013 Mg\n0.249987 0.750013 0.500158 Mg\n0.249987 0.500158 0.750013 Mg\n0.499841 0.750013 0.750013 Mg\n0.249987 0.249987 0.499841 Mg\n0.249987 0.499841 0.249987 Mg\n0.499841 0.249987 0.249987 Mg\n0.999031 0.749312 0.250688 Mg\n0.749312 0.749312 0.000969 Mg\n0.749312 0.999031 0.250688 Mg\n0.999031 0.250688 0.749312 Mg\n0.749312 0.250688 0.999031 Mg\n0.749312 0.000969 0.749312 Mg\n0.000969 0.749312 0.749312 Mg\n0.250688 0.749312 0.999031 Mg\n0.250688 0.999031 0.749312 Mg\n0.000969 0.250688 0.250688 Mg\n0.250688 0.250688 0.000969 Mg\n0.250688 0.000969 0.250688 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.128634 0.128634 0.871366 Si\n0.128634 0.871366 0.128634 Si\n0.871366 0.128634 0.128634 Si\n0.871366 0.871366 0.871366 Si\n0.625312 0.125261 0.874739 Si\n0.125261 0.125261 0.374688 Si\n0.125261 0.625312 0.874739 Si\n0.625312 0.874739 0.125261 Si\n0.125261 0.874739 0.625312 Si\n0.125261 0.374688 0.125261 Si\n0.374688 0.125261 0.125261 Si\n0.874739 0.125261 0.625312 Si\n0.874739 0.625312 0.125261 Si\n0.374688 0.874739 0.874739 Si\n0.874739 0.874739 0.374688 Si\n0.874739 0.374688 0.874739 Si\n0.625550 0.125218 0.374450 Si\n0.125218 0.625550 0.374450 Si\n0.625550 0.625550 0.874782 Si\n0.625550 0.874782 0.625550 Si\n0.125218 0.374450 0.625550 Si\n0.625550 0.374450 0.125218 Si\n0.374450 0.125218 0.625550 Si\n0.874782 0.625550 0.625550 Si\n0.374450 0.625550 0.125218 Si\n0.374450 0.874782 0.374450 Si\n0.874782 0.374450 0.374450 Si\n0.374450 0.374450 0.874782 Si\n0.625295 0.625295 0.374705 Si\n0.625295 0.374705 0.625295 Si\n0.374705 0.625295 0.625295 Si\n0.374705 0.374705 0.374705 Si\n0.000000 0.000000 0.000000 Bi\n",
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"formula_full": "Mg63 Si32 Bi1",
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{
"id": "mp-1214308",
"created_at": "2022-09-04T14:46:57.532407Z",
"structure_string": "Ce12 Cr4 S24\n1.0\n3.877683 0.000000 0.000000\n0.000000 13.506980 0.000000\n0.000000 0.000000 16.118902\nCe Cr S\n12 4 24\ndirect\n0.000000 0.549971 0.285428 Ce\n0.000000 0.450029 0.714572 Ce\n0.500000 0.950029 0.785428 Ce\n0.500000 0.049971 0.214572 Ce\n0.000000 0.757972 0.098198 Ce\n0.000000 0.242028 0.901802 Ce\n0.500000 0.742028 0.598198 Ce\n0.500000 0.257972 0.401802 Ce\n0.000000 0.320116 0.147540 Ce\n0.000000 0.679884 0.852460 Ce\n0.500000 0.179884 0.647540 Ce\n0.500000 0.820116 0.352460 Ce\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.122800 0.101801 S\n0.000000 0.877200 0.898199 S\n0.500000 0.377200 0.601801 S\n0.500000 0.622800 0.398199 S\n0.000000 0.186001 0.289160 S\n0.000000 0.813999 0.710840 S\n0.500000 0.313999 0.789160 S\n0.500000 0.686001 0.210840 S\n0.000000 0.178622 0.519632 S\n0.000000 0.821378 0.480368 S\n0.500000 0.321378 0.019632 S\n0.500000 0.678622 0.980368 S\n0.000000 0.523903 0.095993 S\n0.000000 0.476097 0.904007 S\n0.500000 0.976097 0.595993 S\n0.500000 0.023903 0.404007 S\n0.000000 0.099791 0.752897 S\n0.000000 0.900209 0.247103 S\n0.500000 0.400209 0.252897 S\n0.500000 0.599791 0.747103 S\n0.000000 0.415186 0.427369 S\n0.000000 0.584814 0.572631 S\n0.500000 0.084814 0.927369 S\n0.500000 0.915186 0.072631 S\n",
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"formula_full": "Ce12 Cr4 S24",
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"spacegroup": 58
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{
"id": "mp-1244876",
"created_at": "2022-09-04T14:46:57.532925Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.095511 0.684316 0.167672\n0.709060 10.449294 -0.320494\n0.160233 -0.291000 10.904948\nCr Fe O\n16 16 48\ndirect\n0.070232 0.363179 0.843191 Cr\n0.393348 0.442806 0.954373 Cr\n0.618496 0.208835 0.253021 Cr\n0.226567 0.971173 0.398999 Cr\n0.778291 0.068458 0.799307 Cr\n0.569875 0.725462 0.369257 Cr\n0.253361 0.871084 0.728294 Cr\n0.555577 0.252875 0.805471 Cr\n0.296092 0.664091 0.217281 Cr\n0.487330 0.585461 0.746364 Cr\n0.336618 0.100540 0.907707 Cr\n0.082390 0.558604 0.601106 Cr\n0.994042 0.899754 0.643501 Cr\n0.036449 0.117719 0.931259 Cr\n0.014573 0.806780 0.203764 Cr\n0.315516 0.716554 0.491214 Cr\n0.194835 0.169030 0.174396 Fe\n0.865291 0.581176 0.207525 Fe\n0.024903 0.254803 0.365606 Fe\n0.497335 0.978197 0.302206 Fe\n0.759749 0.403661 0.390763 Fe\n0.556041 0.891393 0.862325 Fe\n0.279940 0.859360 0.025192 Fe\n0.601196 0.492618 0.164238 Fe\n0.878912 0.760862 0.450549 Fe\n0.862165 0.327841 0.083701 Fe\n0.158432 0.632514 0.925219 Fe\n0.554837 0.254611 0.524148 Fe\n0.320083 0.418951 0.371424 Fe\n0.722534 0.894997 0.129330 Fe\n0.743616 0.665259 0.958984 Fe\n0.801338 0.034001 0.397286 Fe\n0.981347 0.671313 0.312384 O\n0.185648 0.861329 0.570345 O\n0.781431 0.510816 0.056945 O\n0.658177 0.418802 0.563808 O\n0.605078 0.092968 0.404972 O\n0.557963 0.429259 0.861339 O\n0.681493 0.302697 0.126236 O\n0.228747 0.555714 0.499202 O\n0.869752 0.062307 0.937188 O\n0.507160 0.332089 0.356056 O\n0.115552 0.466106 0.965148 O\n0.711755 0.855828 0.955686 O\n0.836290 0.213589 0.397428 O\n0.581096 0.695287 0.836187 O\n0.452941 0.258199 0.681395 O\n0.190287 0.312612 0.303620 O\n0.560992 0.528822 0.590056 O\n0.936518 0.928714 0.477147 O\n0.012406 0.199163 0.098587 O\n0.207916 0.787179 0.858988 O\n0.873163 0.734236 0.104419 O\n0.404898 0.269303 0.948897 O\n0.411254 0.867819 0.427681 O\n0.964530 0.708880 0.599282 O\n0.928515 0.290100 0.898628 O\n0.863246 0.950077 0.238740 O\n0.595398 0.078133 0.846582 O\n0.075961 0.991760 0.767245 O\n0.167364 0.729101 0.089691 O\n0.315470 0.041836 0.269017 O\n0.910290 0.402862 0.255398 O\n0.171340 0.206355 0.844981 O\n0.724804 0.214854 0.723722 O\n0.329507 0.538244 0.827651 O\n0.596133 0.052491 0.168655 O\n0.183360 0.822280 0.308919 O\n0.195770 0.045618 0.009160 O\n0.809408 0.930664 0.701819 O\n0.384405 0.721439 0.657543 O\n0.704481 0.823962 0.434115 O\n0.378853 0.968562 0.771509 O\n0.578188 0.812458 0.216961 O\n0.420166 0.615062 0.354197 O\n0.044067 0.431037 0.696294 O\n0.415895 0.529293 0.099976 O\n0.120827 0.106261 0.454151 O\n0.434636 0.949995 0.994243 O\n0.699138 0.574394 0.309942 O\n",
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"formula_full": "Cr16 Fe16 O48",
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"spacegroup": 1
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{
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"structure_string": "Li1 Pr1 Tl2\n1.0\n0.000000 3.766042 3.766042\n3.766042 0.000000 3.766042\n3.766042 3.766042 0.000000\nLi Pr Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
"id": "mp-1207947",
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"structure_string": "Tm4 Zn4 Ge4\n1.0\n2.114653 -3.662686 0.000000\n2.114653 3.662686 0.000000\n0.000000 0.000000 15.266704\nTm Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.150046 Zn\n0.666667 0.333333 0.849954 Zn\n0.666667 0.333333 0.650046 Zn\n0.333333 0.666667 0.349954 Zn\n0.333333 0.666667 0.611090 Ge\n0.666667 0.333333 0.388910 Ge\n0.666667 0.333333 0.111090 Ge\n0.333333 0.666667 0.888910 Ge\n",
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{
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"structure_string": "Si2 Ir3\n1.0\n2.017557 -3.494511 0.000000\n2.017557 3.494511 0.000000\n0.000000 0.000000 5.446554\nSi Ir\n2 3\ndirect\n0.666667 0.333333 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.266821 Ir\n0.333333 0.666667 0.733179 Ir\n",
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{
"id": "mp-1392420",
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"structure_string": "Ca2 Mn4 O8\n1.0\n1.491603 7.318089 0.000000\n-1.491603 7.318089 0.000000\n0.000000 4.889324 8.121188\nCa Mn O\n2 4 8\ndirect\n0.660882 0.660882 0.823624 Ca\n0.339118 0.339118 0.176376 Ca\n0.397736 0.397736 0.812691 Mn\n0.853905 0.853905 0.484378 Mn\n0.146095 0.146095 0.515622 Mn\n0.602264 0.602264 0.187309 Mn\n0.128861 0.128861 0.292342 O\n0.567152 0.567152 0.667150 O\n0.432848 0.432848 0.332850 O\n0.871139 0.871139 0.707658 O\n0.886219 0.886219 0.966549 O\n0.254436 0.254436 0.617592 O\n0.113781 0.113781 0.033451 O\n0.745564 0.745564 0.382408 O\n",
"nsites": 14,
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{
"id": "mp-1209161",
"created_at": "2022-09-04T14:46:57.537238Z",
"structure_string": "Rb4 Sr8 Cl20\n1.0\n8.039110 0.000000 0.000000\n0.000000 9.095031 0.000000\n0.000000 0.060709 13.032831\nRb Sr Cl\n4 8 20\ndirect\n0.461904 0.494138 0.830131 Rb\n0.538096 0.505862 0.169869 Rb\n0.961904 0.505862 0.669869 Rb\n0.038096 0.494138 0.330131 Rb\n0.479449 0.999616 0.822769 Sr\n0.520551 0.000384 0.177231 Sr\n0.979449 0.000384 0.677231 Sr\n0.020551 0.999616 0.322769 Sr\n0.436598 0.753755 0.505394 Sr\n0.563402 0.246245 0.494606 Sr\n0.936598 0.246245 0.994606 Sr\n0.063402 0.753755 0.005394 Sr\n0.336674 0.469901 0.586420 Cl\n0.663326 0.530099 0.413580 Cl\n0.836674 0.530099 0.913580 Cl\n0.163326 0.469901 0.086420 Cl\n0.668697 0.789958 0.682242 Cl\n0.331303 0.210042 0.317758 Cl\n0.168697 0.210042 0.817758 Cl\n0.831303 0.789958 0.182242 Cl\n0.193967 0.777414 0.787901 Cl\n0.806033 0.222586 0.212099 Cl\n0.693967 0.222586 0.712099 Cl\n0.306033 0.777414 0.287901 Cl\n0.053045 0.790242 0.504061 Cl\n0.946955 0.209758 0.495939 Cl\n0.553045 0.209758 0.995939 Cl\n0.446955 0.790242 0.004061 Cl\n0.841435 0.961328 0.897242 Cl\n0.158565 0.038672 0.102758 Cl\n0.341435 0.038672 0.602758 Cl\n0.658565 0.961328 0.397242 Cl\n",
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