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{
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{
"id": "mp-1214188",
"created_at": "2022-09-04T14:43:49.540304Z",
"structure_string": "Ce8 Ta12 Se8 O32\n1.0\n7.664158 0.000000 0.000000\n0.000000 10.018366 0.000000\n0.000000 0.000000 12.000618\nCe Ta Se O\n8 12 8 32\ndirect\n0.000000 0.227531 0.351119 Ce\n0.000000 0.772469 0.648881 Ce\n0.500000 0.272469 0.851119 Ce\n0.500000 0.727531 0.148881 Ce\n0.000000 0.711619 0.155924 Ce\n0.000000 0.288381 0.844076 Ce\n0.500000 0.788381 0.655924 Ce\n0.500000 0.211619 0.344076 Ce\n0.249760 0.364535 0.083822 Ta\n0.750240 0.635465 0.916178 Ta\n0.249760 0.635465 0.916178 Ta\n0.250240 0.135465 0.583822 Ta\n0.750240 0.364535 0.083822 Ta\n0.749760 0.864535 0.416178 Ta\n0.250240 0.864535 0.416178 Ta\n0.749760 0.135465 0.583822 Ta\n0.213723 0.000000 0.000000 Ta\n0.786277 0.000000 0.000000 Ta\n0.286277 0.500000 0.500000 Ta\n0.713723 0.500000 0.500000 Ta\n0.000000 0.018789 0.164331 Se\n0.000000 0.981211 0.835669 Se\n0.500000 0.481211 0.664331 Se\n0.500000 0.518789 0.335669 Se\n0.000000 0.522626 0.360913 Se\n0.000000 0.477374 0.639087 Se\n0.500000 0.977374 0.860913 Se\n0.500000 0.022626 0.139087 Se\n0.000000 0.365929 0.051627 O\n0.000000 0.634071 0.948373 O\n0.500000 0.134071 0.551627 O\n0.500000 0.865929 0.448373 O\n0.246760 0.286590 0.224758 O\n0.753240 0.713410 0.775242 O\n0.246760 0.713410 0.775242 O\n0.253240 0.213410 0.724758 O\n0.753240 0.286590 0.224758 O\n0.746760 0.786590 0.275242 O\n0.253240 0.786590 0.275242 O\n0.746760 0.213410 0.724758 O\n0.000000 0.148738 0.549524 O\n0.000000 0.851262 0.450476 O\n0.500000 0.351262 0.049524 O\n0.500000 0.648738 0.950476 O\n0.262880 0.302379 0.475915 O\n0.737120 0.697621 0.524085 O\n0.262880 0.697621 0.524085 O\n0.237120 0.197621 0.975915 O\n0.737120 0.302379 0.475915 O\n0.762880 0.802379 0.024085 O\n0.237120 0.802379 0.024085 O\n0.762880 0.197621 0.975915 O\n0.245461 0.056915 0.397114 O\n0.754539 0.943085 0.602886 O\n0.245461 0.943085 0.602886 O\n0.254539 0.443085 0.897114 O\n0.754539 0.056915 0.397114 O\n0.745461 0.556915 0.102886 O\n0.254539 0.556915 0.102886 O\n0.745461 0.443085 0.897114 O\n",
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"updated_at": "2021-11-28T01:36:18.081000Z",
"spacegroup": 58
},
{
"id": "mp-653633",
"created_at": "2022-09-04T14:43:18.120425Z",
"structure_string": "K48 Zn24 Cl96\n1.0\n12.614980 7.418799 0.000000\n-12.614980 7.418799 0.000000\n0.000000 0.043214 27.298883\nK Zn Cl\n48 24 96\ndirect\n0.893340 0.330361 0.330242 K\n0.394582 0.831143 0.334386 K\n0.865819 0.931456 0.000744 K\n0.344280 0.912067 0.164851 K\n0.033931 0.194410 0.209375 K\n0.434527 0.871727 0.998547 K\n0.336600 0.399297 0.667711 K\n0.435995 0.377705 0.502268 K\n0.555144 0.211801 0.620280 K\n0.912067 0.344280 0.664851 K\n0.838972 0.899010 0.334751 K\n0.871727 0.434527 0.498547 K\n0.055641 0.734452 0.619431 K\n0.399297 0.336600 0.167711 K\n0.574399 0.745121 0.543349 K\n0.831143 0.394582 0.834386 K\n0.369356 0.931887 0.500412 K\n0.330361 0.893340 0.830242 K\n0.745121 0.574399 0.043349 K\n0.221607 0.541344 0.457495 K\n0.050075 0.213554 0.542733 K\n0.219273 0.063569 0.380774 K\n0.521656 0.191601 0.291206 K\n0.701947 0.525572 0.710309 K\n0.828448 0.892494 0.669941 K\n0.063569 0.219273 0.880774 K\n0.525572 0.701947 0.210309 K\n0.740564 0.077590 0.456316 K\n0.191601 0.521656 0.791206 K\n0.734452 0.055641 0.119431 K\n0.541344 0.221607 0.957495 K\n0.829777 0.395205 0.168316 K\n0.931456 0.865819 0.500744 K\n0.077590 0.740564 0.956316 K\n0.338434 0.408209 0.333709 K\n0.720028 0.545861 0.380135 K\n0.899010 0.838972 0.834751 K\n0.211801 0.555144 0.120280 K\n0.194410 0.033931 0.709375 K\n0.892494 0.828448 0.169941 K\n0.377705 0.435995 0.002268 K\n0.213554 0.050075 0.042733 K\n0.408209 0.338434 0.833709 K\n0.036711 0.702548 0.289786 K\n0.702548 0.036711 0.789786 K\n0.395205 0.829777 0.668316 K\n0.931887 0.369356 0.000412 K\n0.545861 0.720028 0.880135 K\n0.205115 0.040095 0.240547 Zn\n0.705789 0.035230 0.260381 Zn\n0.058934 0.723410 0.096561 Zn\n0.703311 0.537124 0.241783 Zn\n0.713423 0.050144 0.928375 Zn\n0.050272 0.213062 0.071235 Zn\n0.224466 0.055757 0.903931 Zn\n0.731164 0.564829 0.905453 Zn\n0.040095 0.205115 0.740547 Zn\n0.538559 0.213759 0.428865 Zn\n0.055757 0.224466 0.403931 Zn\n0.213062 0.050272 0.571235 Zn\n0.564829 0.731164 0.405453 Zn\n0.200239 0.537732 0.258340 Zn\n0.050144 0.713423 0.428375 Zn\n0.723410 0.058934 0.596561 Zn\n0.213759 0.538559 0.928865 Zn\n0.537124 0.703311 0.741783 Zn\n0.542170 0.716690 0.073430 Zn\n0.716690 0.542170 0.573430 Zn\n0.537732 0.200239 0.758340 Zn\n0.228194 0.561062 0.594753 Zn\n0.561062 0.228194 0.094753 Zn\n0.035230 0.705789 0.760381 Zn\n0.990152 0.535349 0.748142 Cl\n0.829337 0.016129 0.886534 Cl\n0.981659 0.312115 0.442636 Cl\n0.524901 0.348699 0.057736 Cl\n0.186654 0.993037 0.492834 Cl\n0.318592 0.003087 0.613469 Cl\n0.312115 0.981659 0.942636 Cl\n0.443711 0.067861 0.063820 Cl\n0.760443 0.569181 0.824234 Cl\n0.030274 0.494133 0.244116 Cl\n0.188311 0.489002 0.008266 Cl\n0.306683 0.200638 0.277829 Cl\n0.243926 0.564233 0.338578 Cl\n0.843870 0.523270 0.946285 Cl\n0.219403 0.286521 0.437023 Cl\n0.440772 0.559208 0.112955 Cl\n0.931499 0.253705 0.779548 Cl\n0.755644 0.064978 0.339955 Cl\n0.424212 0.242285 0.719467 Cl\n0.221271 0.755858 0.422462 Cl\n0.067861 0.443711 0.563820 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Cl\n0.259722 0.723509 0.570318 Cl\n0.835003 0.505621 0.612156 Cl\n0.223172 0.265604 0.080002 Cl\n0.726142 0.761460 0.431501 Cl\n0.761460 0.726142 0.931501 Cl\n0.064978 0.755644 0.839955 Cl\n0.489002 0.188311 0.508266 Cl\n0.714957 0.768203 0.084056 Cl\n0.812788 0.693337 0.280253 Cl\n0.920664 0.745795 0.720350 Cl\n0.067491 0.248358 0.660341 Cl\n0.490980 0.688479 0.994063 Cl\n0.450227 0.563737 0.427908 Cl\n0.534226 0.497032 0.254722 Cl\n0.957043 0.050551 0.109391 Cl\n0.248358 0.067491 0.160341 Cl\n0.535349 0.990152 0.248142 Cl\n0.304993 0.698048 0.220955 Cl\n0.494133 0.030274 0.744116 Cl\n0.745795 0.920664 0.220350 Cl\n0.723509 0.259722 0.070318 Cl\n0.813119 0.991602 0.552896 Cl\n0.192935 0.813238 0.721741 Cl\n0.698048 0.304993 0.720955 Cl\n0.773978 0.222261 0.564992 Cl\n0.069879 0.256770 0.323266 Cl\n0.439207 0.053585 0.391191 Cl\n0.497032 0.534226 0.754722 Cl\n0.073760 0.766240 0.176383 Cl\n0.253705 0.931499 0.279548 Cl\n0.256770 0.069879 0.823266 Cl\n0.688479 0.490980 0.494063 Cl\n0.749306 0.562506 0.161697 Cl\n0.559725 0.244139 0.176953 Cl\n0.693337 0.812788 0.780253 Cl\n0.564233 0.243926 0.838578 Cl\n0.768203 0.714957 0.584056 Cl\n0.550815 0.958932 0.578213 Cl\n0.989512 0.034089 0.755907 Cl\n0.494676 0.325059 0.388609 Cl\n0.711068 0.269766 0.415616 Cl\n0.348699 0.524901 0.557736 Cl\n0.959305 0.054594 0.428121 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-K-Zn",
"density": 2.226107050819779,
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"volume": 5109.695779498237,
"volume_molar": 18.316254300545424,
"formula_full": "K48 Zn24 Cl96",
"formula_reduced": "K2ZnCl4",
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"energy": -596.89455518,
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"updated_at": "2021-11-28T01:36:10.575000Z",
"spacegroup": 9
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{
"id": "mp-850962",
"created_at": "2022-09-04T14:42:09.074015Z",
"structure_string": "Li6 Fe12 Si12 O48\n1.0\n5.453680 -9.446050 0.000000\n5.453680 9.446050 0.000000\n0.000000 0.000000 11.848258\nLi Fe Si O\n6 12 12 48\ndirect\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.666667 Li\n0.000000 0.746677 0.833333 Fe\n0.253323 0.000000 0.500000 Fe\n0.000000 0.253323 0.833333 Fe\n0.251000 0.749000 0.166667 Fe\n0.502001 0.251000 0.833333 Fe\n0.251000 0.502001 0.500000 Fe\n0.749000 0.497999 0.500000 Fe\n0.497999 0.749000 0.833333 Fe\n0.749000 0.251000 0.166667 Fe\n0.253323 0.253323 0.166667 Fe\n0.746677 0.000000 0.500000 Fe\n0.746677 0.746677 0.166667 Fe\n0.000000 0.753877 0.333333 Si\n0.246123 0.000000 0.000000 Si\n0.247989 0.752011 0.666667 Si\n0.495978 0.247989 0.333333 Si\n0.000000 0.246123 0.333333 Si\n0.247989 0.495978 0.000000 Si\n0.752011 0.504022 0.000000 Si\n0.246123 0.246123 0.666667 Si\n0.504022 0.752011 0.333333 Si\n0.752011 0.247989 0.666667 Si\n0.753877 0.000000 0.000000 Si\n0.753877 0.753877 0.666667 Si\n0.078734 0.885143 0.424032 O\n0.193591 0.114857 0.575968 O\n0.114857 0.921266 0.909301 O\n0.193591 0.078734 0.090699 O\n0.101357 0.702317 0.734883 O\n0.399040 0.297683 0.265117 O\n0.106123 0.709089 0.270334 O\n0.397034 0.290911 0.729666 O\n0.290911 0.893877 0.063000 O\n0.397034 0.106123 0.937000 O\n0.297683 0.898643 0.598451 O\n0.399040 0.101357 0.401549 O\n0.207438 0.618485 0.582757 O\n0.588953 0.381515 0.417243 O\n0.101357 0.399040 0.931784 O\n0.702317 0.600960 0.068216 O\n0.106123 0.397034 0.396333 O\n0.709089 0.602966 0.603667 O\n0.207438 0.588953 0.083910 O\n0.618485 0.411047 0.916090 O\n0.078734 0.193591 0.242635 O\n0.885143 0.806409 0.757365 O\n0.381515 0.792562 0.750576 O\n0.588953 0.207438 0.249424 O\n0.411047 0.792562 0.249424 O\n0.618485 0.207438 0.750576 O\n0.114857 0.193591 0.757365 O\n0.921266 0.806409 0.242635 O\n0.381515 0.588953 0.916090 O\n0.792562 0.411047 0.083910 O\n0.290911 0.397034 0.603667 O\n0.893877 0.602966 0.396333 O\n0.297683 0.399040 0.068216 O\n0.898643 0.600960 0.931784 O\n0.411047 0.618485 0.417243 O\n0.792562 0.381515 0.582757 O\n0.600960 0.898643 0.401549 O\n0.702317 0.101357 0.598451 O\n0.602966 0.893877 0.937000 O\n0.709089 0.106123 0.063000 O\n0.602966 0.709089 0.729666 O\n0.893877 0.290911 0.270334 O\n0.600960 0.702317 0.265117 O\n0.898643 0.297683 0.734883 O\n0.806409 0.921266 0.090699 O\n0.885143 0.078734 0.909301 O\n0.806409 0.885143 0.575968 O\n0.921266 0.114857 0.424032 O\n",
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"formula_full": "Li6 Fe12 Si12 O48",
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"updated_at": "2021-11-28T01:35:39.611000Z",
"spacegroup": 181
},
{
"id": "mp-1245256",
"created_at": "2022-09-04T14:47:02.658842Z",
"structure_string": "Cr8 Fe24 O48\n1.0\n10.165626 -0.150122 -0.130368\n-0.147560 10.220251 0.030183\n-0.124073 0.018782 10.166872\nCr Fe O\n8 24 48\ndirect\n0.626548 0.821722 0.635221 Cr\n0.336649 0.049073 0.890254 Cr\n0.550524 0.299243 0.941061 Cr\n0.762002 0.546675 0.787303 Cr\n0.755780 0.367039 0.525447 Cr\n0.302085 0.611895 0.164172 Cr\n0.043794 0.068543 0.513203 Cr\n0.045209 0.274658 0.818331 Cr\n0.124666 0.780188 0.435348 Fe\n0.327778 0.333093 0.703053 Fe\n0.670563 0.046842 0.973331 Fe\n0.028452 0.532668 0.661755 Fe\n0.846383 0.771354 0.374745 Fe\n0.321030 0.536635 0.512573 Fe\n0.452368 0.914272 0.345409 Fe\n0.848031 0.798108 0.830226 Fe\n0.668857 0.805007 0.125944 Fe\n0.022515 0.556738 0.954288 Fe\n0.694946 0.449340 0.187394 Fe\n0.332363 0.989500 0.614162 Fe\n0.328810 0.220274 0.374105 Fe\n0.569047 0.648131 0.370001 Fe\n0.459853 0.558734 0.866775 Fe\n0.805740 0.121960 0.734091 Fe\n0.884157 0.055091 0.258465 Fe\n0.214296 0.994623 0.197070 Fe\n0.875933 0.275003 0.050850 Fe\n0.247488 0.314190 0.054801 Fe\n0.061098 0.023863 0.967532 Fe\n0.040662 0.515704 0.232800 Fe\n0.165465 0.801388 0.771548 Fe\n0.553066 0.140833 0.184900 Fe\n0.744418 0.208297 0.575397 O\n0.801847 0.886498 0.238046 O\n0.243815 0.440479 0.200696 O\n0.163570 0.883935 0.599146 O\n0.540527 0.928879 0.175760 O\n0.340623 0.353361 0.502008 O\n0.961508 0.163928 0.390793 O\n0.991026 0.669873 0.339449 O\n0.187916 0.168831 0.913528 O\n0.480649 0.124234 0.998243 O\n0.548203 0.327516 0.131904 O\n0.372791 0.376328 0.909423 O\n0.382829 0.616529 0.347571 O\n0.676263 0.455000 0.633703 O\n0.395940 0.524953 0.689105 O\n0.991076 0.131595 0.671144 O\n0.222964 0.094049 0.473757 O\n0.270425 0.180236 0.196111 O\n0.752499 0.936844 0.701110 O\n0.254999 0.855551 0.316772 O\n0.885281 0.666249 0.684949 O\n0.334878 0.891507 0.785790 O\n0.683977 0.645491 0.222739 O\n0.373225 0.146528 0.718336 O\n0.621793 0.475852 0.904604 O\n0.920603 0.430725 0.801327 O\n0.131814 0.624320 0.813943 O\n0.883374 0.422756 0.164924 O\n0.750271 0.141497 0.149050 O\n0.679151 0.387382 0.381701 O\n0.076630 0.372144 0.988869 O\n0.017914 0.883381 0.849953 O\n0.909930 0.426006 0.523413 O\n0.920496 0.145037 0.910768 O\n0.158529 0.616266 0.534492 O\n0.689996 0.752551 0.480974 O\n0.478100 0.888891 0.546924 O\n0.032445 0.026332 0.152529 O\n0.149248 0.375731 0.696559 O\n0.725795 0.868076 0.961609 O\n0.238132 0.945079 0.022021 O\n0.855345 0.640416 0.940340 O\n0.680782 0.198674 0.849276 O\n0.616873 0.696241 0.756975 O\n0.482753 0.119217 0.357935 O\n0.973208 0.911077 0.436724 O\n0.138126 0.642332 0.098488 O\n0.411983 0.635927 0.034773 O\n",
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"elements": [
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