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{
"id": "mp-1192409",
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{
"id": "mp-1041683",
"created_at": "2022-09-04T14:43:51.792088Z",
"structure_string": "Ti2 Zn2 P4 O14\n1.0\n6.014178 0.000000 0.000000\n2.326210 6.111606 0.000000\n0.734447 0.772548 7.237424\nTi Zn P O\n2 2 4 14\ndirect\n0.247554 0.147017 0.194709 Ti\n0.752446 0.852983 0.805291 Ti\n0.366881 0.655009 0.667503 Zn\n0.633119 0.344991 0.332497 Zn\n0.180418 0.671030 0.097211 P\n0.819582 0.328970 0.902789 P\n0.239202 0.207483 0.614695 P\n0.760798 0.792517 0.385305 P\n0.115085 0.702991 0.893067 O\n0.884915 0.297009 0.106933 O\n0.275231 0.838325 0.148130 O\n0.724769 0.161675 0.851870 O\n0.347001 0.432917 0.152914 O\n0.652999 0.567083 0.847086 O\n0.617412 0.634867 0.432762 O\n0.382588 0.365133 0.567238 O\n0.085246 0.211779 0.458546 O\n0.914754 0.788221 0.541454 O\n0.071929 0.306017 0.792324 O\n0.604717 0.028294 0.314677 O\n0.395283 0.971706 0.685323 O\n0.928071 0.693983 0.207676 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "O-P-Ti-Zn",
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"density_atomic": 0.08270029111781711,
"volume": 266.02082897940704,
"volume_molar": 7.281885805481257,
"formula_full": "Ti2 Zn2 P4 O14",
"formula_reduced": "TiZnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -162.93431507,
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"updated_at": "2021-11-28T01:36:25.382000Z",
"spacegroup": 2
},
{
"id": "mp-1520515",
"created_at": "2022-09-04T14:43:51.795059Z",
"structure_string": "Ba8 Tb4 Bi4 O24\n1.0\n8.733554 0.000000 0.000000\n0.000000 8.733554 0.000000\n0.000000 -0.000000 8.733554\nBa Tb Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.230071 0.273368 0.506593 O\n0.230071 0.726632 0.493407 O\n0.769929 0.273368 0.493407 O\n0.769929 0.726632 0.506593 O\n0.273368 0.506593 0.230071 O\n0.726632 0.493407 0.230071 O\n0.273368 0.493407 0.769929 O\n0.726632 0.506593 0.769929 O\n0.506593 0.230071 0.273368 O\n0.493407 0.230071 0.726632 O\n0.493407 0.769929 0.273368 O\n0.506593 0.769929 0.726632 O\n0.269929 0.226632 0.993407 O\n0.269929 0.773368 0.006593 O\n0.730071 0.226632 0.006593 O\n0.730071 0.773368 0.993407 O\n0.226632 0.993407 0.269929 O\n0.773368 0.006593 0.269929 O\n0.226632 0.006593 0.730071 O\n0.773368 0.993407 0.730071 O\n0.993407 0.269929 0.226632 O\n0.006593 0.269929 0.773368 O\n0.006593 0.730071 0.226632 O\n0.993407 0.730071 0.773368 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-Bi-O-Tb",
"density": 7.364098317644253,
"density_atomic": 0.060046398171159344,
"volume": 666.1515297883803,
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"formula_full": "Ba8 Tb4 Bi4 O24",
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"energy": -280.98777347,
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"spacegroup": 201
},
{
"id": "mp-863330",
"created_at": "2022-09-04T14:43:51.796156Z",
"structure_string": "Li3 Cr3 Fe1 O8\n1.0\n5.173942 -2.942073 0.000000\n5.173942 2.942073 0.000000\n3.500983 0.000000 4.813376\nLi Cr Fe O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.741151 0.741151 0.741151 O\n0.757049 0.228852 0.228852 O\n0.228852 0.228852 0.757049 O\n0.258849 0.258849 0.258849 O\n0.228852 0.757049 0.228852 O\n0.242951 0.771148 0.771148 O\n0.771148 0.771148 0.242951 O\n0.771148 0.242951 0.771148 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.086787496938977,
"density_atomic": 0.10236146073680422,
"volume": 146.53952661508598,
"volume_molar": 5.88321104119876,
"formula_full": "Li3 Cr3 Fe1 O8",
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"formula_anonymous": "AB3C3D8",
"energy": -115.20532377,
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"updated_at": "2021-11-28T01:36:24.196000Z",
"spacegroup": 166
},
{
"id": "mp-777400",
"created_at": "2022-09-04T14:43:51.830236Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
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],
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"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
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"spacegroup": 1
},
{
"id": "mp-759009",
"created_at": "2022-09-04T14:43:51.846420Z",
"structure_string": "Na40 Ni8 H8 O32\n1.0\n9.858453 0.000000 0.000000\n0.000000 10.167657 0.000000\n0.000000 0.000000 11.826713\nNa Ni H O\n40 8 8 32\ndirect\n0.984211 0.592276 0.212996 Na\n0.984211 0.907724 0.212996 Na\n0.071630 0.067445 0.408901 Na\n0.071630 0.432555 0.408901 Na\n0.080082 0.750000 0.445440 Na\n0.114916 0.250000 0.982566 Na\n0.135512 0.565638 0.991486 Na\n0.135512 0.934362 0.991486 Na\n0.219371 0.582811 0.680421 Na\n0.219371 0.917189 0.680421 Na\n0.280629 0.082811 0.180421 Na\n0.280629 0.417189 0.180421 Na\n0.364488 0.065638 0.491486 Na\n0.364488 0.434362 0.491486 Na\n0.385084 0.750000 0.482566 Na\n0.419918 0.250000 0.945440 Na\n0.428370 0.567445 0.908901 Na\n0.428370 0.932555 0.908901 Na\n0.515789 0.092276 0.712996 Na\n0.515789 0.407724 0.712996 Na\n0.484211 0.592276 0.287004 Na\n0.484211 0.907724 0.287004 Na\n0.571630 0.067445 0.091099 Na\n0.571630 0.432555 0.091099 Na\n0.580082 0.750000 0.054560 Na\n0.614916 0.250000 0.517434 Na\n0.635512 0.565638 0.508514 Na\n0.635512 0.934362 0.508514 Na\n0.719371 0.582811 0.819579 Na\n0.719371 0.917189 0.819579 Na\n0.780629 0.082811 0.319579 Na\n0.780629 0.417189 0.319579 Na\n0.864488 0.065638 0.008514 Na\n0.864488 0.434362 0.008514 Na\n0.885084 0.750000 0.017434 Na\n0.919918 0.250000 0.554560 Na\n0.928370 0.932555 0.591099 Na\n0.928370 0.567445 0.591099 Na\n0.015789 0.092276 0.787004 Na\n0.015789 0.407724 0.787004 Na\n0.010084 0.250000 0.206167 Ni\n0.205024 0.250000 0.618468 Ni\n0.294976 0.750000 0.118468 Ni\n0.489916 0.750000 0.706167 Ni\n0.510084 0.250000 0.293833 Ni\n0.705024 0.250000 0.881532 Ni\n0.794976 0.750000 0.381532 Ni\n0.989916 0.750000 0.793833 Ni\n0.234997 0.630397 0.303383 H\n0.234997 0.869603 0.303383 H\n0.265003 0.130397 0.803383 H\n0.265003 0.369603 0.803383 H\n0.734997 0.630397 0.196617 H\n0.734997 0.869603 0.196617 H\n0.765003 0.130397 0.696617 H\n0.765003 0.369603 0.696617 H\n0.061944 0.750000 0.647677 O\n0.055714 0.402849 0.128180 O\n0.055714 0.097151 0.128180 O\n0.103492 0.403935 0.603107 O\n0.103492 0.096065 0.603107 O\n0.105670 0.750000 0.118311 O\n0.249608 0.083460 0.874220 O\n0.249608 0.416540 0.874220 O\n0.250392 0.583460 0.374220 O\n0.250392 0.916540 0.374220 O\n0.394330 0.250000 0.618311 O\n0.396508 0.596065 0.103107 O\n0.396508 0.903935 0.103107 O\n0.444286 0.597151 0.628180 O\n0.444286 0.902849 0.628180 O\n0.438056 0.250000 0.147677 O\n0.561944 0.750000 0.852323 O\n0.555714 0.097151 0.371820 O\n0.555714 0.402849 0.371820 O\n0.603492 0.096065 0.896893 O\n0.603492 0.403935 0.896893 O\n0.605670 0.750000 0.381689 O\n0.749608 0.083460 0.625780 O\n0.749608 0.416540 0.625780 O\n0.750392 0.583460 0.125780 O\n0.750392 0.916540 0.125780 O\n0.894330 0.250000 0.881689 O\n0.896508 0.903935 0.396893 O\n0.896508 0.596065 0.396893 O\n0.944286 0.902849 0.871820 O\n0.944286 0.597151 0.871820 O\n0.938056 0.250000 0.352323 O\n",
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"volume": 1185.4785909533987,
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},
{
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"structure_string": "Fe2 B2 O6\n1.0\n-1.670083 -3.901746 1.958578\n4.244147 -0.000078 -1.958577\n0.006512 0.004294 5.591845\nFe B O\n2 2 6\ndirect\n0.000001 0.000000 0.000000 Fe\n0.499999 0.500000 0.500000 Fe\n0.250002 0.750003 0.250001 B\n0.749998 0.249997 0.749998 B\n0.546690 0.749989 0.249999 O\n0.249989 0.046691 0.250006 O\n0.046688 0.546686 0.749997 O\n0.453310 0.250011 0.750002 O\n0.750012 0.953309 0.749994 O\n0.953312 0.453314 0.250002 O\n",
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"formula_full": "Fe2 B2 O6",
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{
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"structure_string": "Rb12 Ce4 P8 Se32\n1.0\n18.397585 0.000000 0.000000\n0.000000 9.688227 0.000000\n0.000000 0.152804 10.243245\nRb Ce P Se\n12 4 8 32\ndirect\n0.294114 0.609926 0.367191 Rb\n0.964732 0.762896 0.016916 Rb\n0.035268 0.237104 0.983084 Rb\n0.210599 0.097789 0.359241 Rb\n0.289401 0.097789 0.859241 Rb\n0.794114 0.390074 0.132809 Rb\n0.464732 0.237104 0.483084 Rb\n0.705886 0.390074 0.632809 Rb\n0.205886 0.609926 0.867191 Rb\n0.535268 0.762896 0.516916 Rb\n0.789401 0.902211 0.640759 Rb\n0.710599 0.902211 0.140759 Rb\n0.486836 0.726597 0.973884 Ce\n0.986836 0.273403 0.526116 Ce\n0.013164 0.726597 0.473884 Ce\n0.513164 0.273403 0.026116 Ce\n0.397150 0.498102 0.760732 P\n0.102850 0.498102 0.260732 P\n0.402475 0.972789 0.221658 P\n0.902475 0.027211 0.278342 P\n0.897150 0.501898 0.739268 P\n0.597525 0.027211 0.778342 P\n0.602850 0.501898 0.239268 P\n0.097525 0.972789 0.721658 P\n0.021849 0.040010 0.325009 Se\n0.846078 0.173872 0.410118 Se\n0.653922 0.173872 0.910118 Se\n0.515438 0.443981 0.749760 Se\n0.375310 0.926662 0.426181 Se\n0.682410 0.616362 0.355185 Se\n0.119114 0.468089 0.477217 Se\n0.182410 0.383638 0.144815 Se\n0.317590 0.383638 0.644815 Se\n0.112263 0.724598 0.231162 Se\n0.127553 0.189683 0.664262 Se\n0.124690 0.926662 0.926181 Se\n0.875310 0.073338 0.073819 Se\n0.372447 0.189683 0.164262 Se\n0.521849 0.959990 0.174991 Se\n0.478151 0.040010 0.825009 Se\n0.153922 0.826128 0.589882 Se\n0.627553 0.810317 0.835738 Se\n0.624690 0.073338 0.573819 Se\n0.978151 0.959990 0.674991 Se\n0.612263 0.275402 0.268838 Se\n0.880886 0.531911 0.522783 Se\n0.380886 0.468089 0.977217 Se\n0.484562 0.556019 0.250240 Se\n0.387737 0.724598 0.731162 Se\n0.887737 0.275402 0.768838 Se\n0.015438 0.556019 0.750240 Se\n0.817590 0.616362 0.855185 Se\n0.984562 0.443981 0.249760 Se\n0.619114 0.531911 0.022783 Se\n0.346078 0.826128 0.089882 Se\n0.872447 0.810317 0.335738 Se\n",
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],
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},
{
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"structure_string": "Ti50 O50\n1.0\n10.426171 0.054754 0.060601\n0.052744 10.749175 -0.184076\n0.060512 -0.169462 10.675397\nTi O\n50 50\ndirect\n0.251604 0.487087 0.009280 Ti\n0.577974 0.693740 0.133813 Ti\n0.670320 0.070264 0.265039 Ti\n0.643899 0.110382 0.588656 Ti\n0.438718 0.180711 0.136048 Ti\n0.621230 0.108675 0.911618 Ti\n0.569399 0.810135 0.917249 Ti\n0.168895 0.246622 0.120771 Ti\n0.010530 0.645964 0.428414 Ti\n0.085211 0.880788 0.114947 Ti\n0.146833 0.271603 0.835779 Ti\n0.773023 0.558854 0.364397 Ti\n0.300136 0.744448 0.320724 Ti\n0.117272 0.127997 0.551419 Ti\n0.361125 0.264349 0.438879 Ti\n0.929814 0.459820 0.643141 Ti\n0.426434 0.565409 0.487565 Ti\n0.567836 0.871520 0.674112 Ti\n0.328246 0.726125 0.032909 Ti\n0.969369 0.446001 0.920523 Ti\n0.386241 0.300131 0.901994 Ti\n0.796525 0.565895 0.074988 Ti\n0.575245 0.800213 0.398841 Ti\n0.856613 0.800845 0.634412 Ti\n0.802124 0.644305 0.838927 Ti\n0.049486 0.605872 0.132909 Ti\n0.375187 0.128942 0.733655 Ti\n0.936295 0.352221 0.158697 Ti\n0.079850 0.884876 0.413891 Ti\n0.468323 0.914134 0.154802 Ti\n0.086807 0.945812 0.742848 Ti\n0.640514 0.347330 0.299166 Ti\n0.882519 0.247473 0.432201 Ti\n0.864411 0.130524 0.701206 Ti\n0.434544 0.601439 0.780422 Ti\n0.262616 0.029838 0.265423 Ti\n0.669547 0.630895 0.608257 Ti\n0.439888 0.002911 0.467357 Ti\n0.285254 0.792590 0.594373 Ti\n0.213027 0.439915 0.623699 Ti\n0.644665 0.379893 0.570089 Ti\n0.881199 0.965794 0.918764 Ti\n0.083079 0.660191 0.848194 Ti\n0.735181 0.374245 0.854110 Ti\n0.951283 0.074807 0.239328 Ti\n0.837618 0.821359 0.233756 Ti\n0.828320 0.972249 0.458478 Ti\n0.537618 0.463145 0.034546 Ti\n0.264947 0.032646 0.981378 Ti\n0.323368 0.432902 0.230955 Ti\n0.495447 0.351588 0.180297 O\n0.458738 0.174462 0.565998 O\n0.151336 0.772609 0.727987 O\n0.138534 0.435421 0.165456 O\n0.088537 0.966547 0.926509 O\n0.504259 0.394009 0.424638 O\n0.547140 0.045521 0.749359 O\n0.296565 0.567875 0.356520 O\n0.320320 0.323249 0.737284 O\n0.809706 0.134305 0.880174 O\n0.914808 0.803098 0.819526 O\n0.130581 0.066274 0.132613 O\n0.087526 0.735935 0.282829 O\n0.271712 0.614672 0.879474 O\n0.690832 0.236885 0.440198 O\n0.176704 0.117885 0.732220 O\n0.585043 0.063419 0.098439 O\n0.963695 0.256574 0.603458 O\n0.273013 0.089845 0.435909 O\n0.989051 0.066525 0.426076 O\n0.071516 0.512177 0.530838 O\n0.631738 0.993920 0.429567 O\n0.091927 0.451129 0.773290 O\n0.164520 0.938974 0.570257 O\n0.582185 0.298296 0.943826 O\n0.503712 0.644476 0.954736 O\n0.798060 0.178867 0.199518 O\n0.040983 0.289750 0.991524 O\n0.304837 0.604405 0.626455 O\n0.422993 0.121690 0.941273 O\n0.605668 0.625720 0.432958 O\n0.727713 0.716505 0.002358 O\n0.280208 0.857058 0.174361 O\n0.200139 0.292300 0.520759 O\n0.696020 0.935937 0.909019 O\n0.753225 0.498239 0.715430 O\n0.812983 0.382481 0.023326 O\n0.755199 0.963965 0.642387 O\n0.399358 0.890472 0.972264 O\n0.114675 0.731634 0.018070 O\n0.393686 0.569786 0.125994 O\n0.854385 0.629044 0.534619 O\n0.024637 0.242535 0.281201 O\n0.699593 0.261442 0.697902 O\n0.649054 0.858498 0.223978 O\n0.525674 0.507586 0.647751 O\n0.829878 0.389845 0.312670 O\n0.655200 0.519980 0.198913 O\n0.298652 0.245425 0.263654 O\n0.899701 0.943618 0.102872 O\n",
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},
{
"id": "mp-1178166",
"created_at": "2022-09-04T14:43:51.866517Z",
"structure_string": "K8 Li4 Nb4 O16\n1.0\n6.152590 0.000000 0.000000\n0.090405 8.679537 0.000000\n1.711251 0.431930 10.688376\nK Li Nb O\n8 4 4 16\ndirect\n0.644418 0.806964 0.113905 K\n0.308463 0.489729 0.307621 K\n0.129709 0.739765 0.572420 K\n0.245376 0.017983 0.240969 K\n0.821699 0.051072 0.808603 K\n0.837863 0.214980 0.410686 K\n0.744620 0.455541 0.663338 K\n0.321379 0.262143 0.908646 K\n0.703462 0.532325 0.937254 Li\n0.901635 0.544976 0.210098 Li\n0.603157 0.739526 0.790807 Li\n0.413917 0.961441 0.693152 Li\n0.790184 0.286776 0.076913 Nb\n0.306922 0.216097 0.566408 Nb\n0.680836 0.767925 0.435914 Nb\n0.176876 0.706809 0.924559 Nb\n0.625545 0.106339 0.081846 O\n0.652013 0.478029 0.121686 O\n0.405067 0.209961 0.395717 O\n0.430793 0.774897 0.358939 O\n0.157926 0.403343 0.590834 O\n0.144140 0.038084 0.626558 O\n0.034854 0.283007 0.160589 O\n0.099651 0.695887 0.096961 O\n0.875136 0.331540 0.904702 O\n0.901640 0.705404 0.859325 O\n0.866018 0.924894 0.369761 O\n0.826723 0.579132 0.392337 O\n0.546473 0.187839 0.658115 O\n0.602166 0.781957 0.616053 O\n0.411290 0.566742 0.873374 O\n0.338808 0.887418 0.870565 O\n",
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{
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"structure_string": "Mg8 Si4\n1.0\n6.299129 0.000000 0.000000\n2.929397 5.902517 0.000000\n1.804558 2.225683 6.676177\nMg Si\n8 4\ndirect\n0.134049 0.084558 0.199622 Mg\n0.788126 0.470837 0.788078 Mg\n0.852723 0.013044 0.636716 Mg\n0.633875 0.691850 0.137873 Mg\n0.336339 0.982469 0.710054 Mg\n0.320803 0.570561 0.539635 Mg\n0.164148 0.585445 0.982591 Mg\n0.523994 0.248300 0.271526 Mg\n0.479039 0.188456 0.899989 Si\n0.870321 0.006302 0.019848 Si\n0.039380 0.367913 0.425140 Si\n0.857558 0.789797 0.388930 Si\n",
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],
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},
{
"id": "mp-966740",
"created_at": "2022-09-04T14:43:50.008489Z",
"structure_string": "Cs5 Tl11 Cd2\n1.0\n6.806874 -9.291958 0.000000\n6.806874 9.291958 0.000000\n0.000000 0.000000 5.895961\nCs Tl Cd\n5 11 2\ndirect\n0.226644 0.608021 0.500000 Cs\n0.513838 0.895150 0.000000 Cs\n0.608021 0.226644 0.500000 Cs\n0.631432 0.631432 0.500000 Cs\n0.895150 0.513838 0.000000 Cs\n0.137768 0.337505 0.000000 Tl\n0.147330 0.842696 0.000000 Tl\n0.284030 0.284030 0.500000 Tl\n0.287464 0.977312 0.500000 Tl\n0.337505 0.137768 0.000000 Tl\n0.429830 0.429830 0.000000 Tl\n0.794846 0.986611 0.500000 Tl\n0.836940 0.836940 0.000000 Tl\n0.842696 0.147330 0.000000 Tl\n0.977312 0.287464 0.500000 Tl\n0.986611 0.794846 0.500000 Tl\n0.062742 0.062742 0.249864 Cd\n0.062742 0.062742 0.750136 Cd\n",
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}
]
}