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{
"id": "mp-972337",
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"structure_string": "Ti2 Ir1 W1\n1.0\n0.000000 3.132868 3.132868\n3.132868 0.000000 3.132868\n3.132868 3.132868 0.000000\nTi Ir W\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 W\n",
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{
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{
"id": "mp-1186704",
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"structure_string": "Pr6 Ag2\n1.0\n3.630483 -6.288181 0.000000\n3.630483 6.288181 0.000000\n0.000000 0.000000 5.388502\nPr Ag\n6 2\ndirect\n0.175585 0.351171 0.250000 Pr\n0.648829 0.824415 0.250000 Pr\n0.175585 0.824415 0.250000 Pr\n0.824415 0.648829 0.750000 Pr\n0.351171 0.175585 0.750000 Pr\n0.824415 0.175585 0.750000 Pr\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n",
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"formula_full": "Pr6 Ag2",
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"updated_at": "2021-11-28T01:36:30.259000Z",
"spacegroup": 194
},
{
"id": "mp-1222895",
"created_at": "2022-09-04T14:44:19.389573Z",
"structure_string": "La1 Sm3 Fe4 O12\n1.0\n7.824693 0.000000 0.000000\n0.000000 5.475960 0.000000\n0.000000 0.006049 5.696316\nLa Sm Fe O\n1 3 4 12\ndirect\n0.500000 0.488172 0.551069 La\n0.500000 0.014919 0.059588 Sm\n0.000000 0.514845 0.436086 Sm\n0.000000 0.986311 0.939538 Sm\n0.247982 0.499312 0.998380 Fe\n0.752697 0.000537 0.500262 Fe\n0.752018 0.499312 0.998380 Fe\n0.247303 0.000537 0.500262 Fe\n0.299106 0.193967 0.805369 O\n0.704112 0.297874 0.297032 O\n0.803884 0.798673 0.201110 O\n0.195449 0.698485 0.698917 O\n0.196116 0.798673 0.201110 O\n0.804551 0.698485 0.698917 O\n0.700894 0.193967 0.805369 O\n0.295888 0.297874 0.297032 O\n0.500000 0.600128 0.976431 O\n0.500000 0.915874 0.467839 O\n0.000000 0.398990 0.031800 O\n0.000000 0.103064 0.535511 O\n",
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"elements": [
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"volume": 244.07407256913305,
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"formula_full": "La1 Sm3 Fe4 O12",
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{
"id": "mp-667198",
"created_at": "2022-09-04T14:44:18.429050Z",
"structure_string": "Ti8 Br8 O8\n1.0\n-4.418065 0.000000 0.000000\n0.563358 11.035394 0.000000\n-0.024768 -0.577535 -11.147195\nTi Br O\n8 8 8\ndirect\n0.011964 0.822491 0.762281 Ti\n0.502062 0.920416 0.883963 Ti\n0.496849 0.082200 0.115016 Ti\n0.989892 0.171456 0.239621 Ti\n0.999807 0.910392 0.108185 Ti\n0.499759 0.842624 0.234559 Ti\n0.997521 0.090324 0.893523 Ti\n0.502501 0.149020 0.761785 Ti\n0.968860 0.360292 0.144169 Br\n0.001150 0.849520 0.346131 Br\n0.002037 0.151768 0.649392 Br\n0.493384 0.634917 0.160231 Br\n0.034643 0.635980 0.859228 Br\n0.511240 0.359530 0.834684 Br\n0.487190 0.163622 0.350376 Br\n0.514901 0.839357 0.650589 Br\n0.504620 0.102075 0.930556 O\n0.021865 0.485368 0.448022 O\n0.475453 0.521331 0.554827 O\n0.005344 0.090040 0.080687 O\n0.469515 0.478163 0.449980 O\n0.027748 0.528493 0.553369 O\n0.491471 0.900085 0.070890 O\n0.990224 0.910534 0.917937 O\n",
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"elements": [
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"O"
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"density": 3.5141720683034303,
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"volume": 543.4824730957823,
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"formula_full": "Ti8 Br8 O8",
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"formula_anonymous": "ABC",
"energy": -147.83148361,
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"updated_at": "2021-11-28T01:36:32.155000Z",
"spacegroup": 1
},
{
"id": "mp-769572",
"created_at": "2022-09-04T14:44:19.409543Z",
"structure_string": "Li6 Al6 V6 O24\n1.0\n5.245991 -0.061031 -0.025588\n-0.066868 5.786894 0.073968\n-0.298496 -2.795416 14.206664\nLi Al V O\n6 6 6 24\ndirect\n0.494452 0.990079 0.498411 Li\n0.994606 0.490519 0.998714 Li\n0.170699 0.815409 0.172873 Li\n0.670971 0.314893 0.673242 Li\n0.341804 0.179803 0.330835 Li\n0.841727 0.679367 0.830756 Li\n0.650884 0.590375 0.170406 Al\n0.151142 0.090212 0.670520 Al\n0.828908 0.918479 0.333181 Al\n0.328063 0.418360 0.833226 Al\n0.996586 0.243489 0.498982 Al\n0.496341 0.743113 0.998941 Al\n0.984281 0.750841 0.501505 V\n0.698986 0.081976 0.161756 V\n0.199211 0.581994 0.661717 V\n0.484503 0.250615 0.001351 V\n0.838334 0.423231 0.332791 V\n0.338459 0.923305 0.832996 V\n0.386117 0.028257 0.074357 O\n0.885956 0.528419 0.574532 O\n0.367199 0.545564 0.080948 O\n0.867023 0.045801 0.580980 O\n0.551384 0.367042 0.247570 O\n0.051776 0.866591 0.747703 O\n0.536090 0.884063 0.241381 O\n0.035949 0.383657 0.741464 O\n0.703642 0.713015 0.411623 O\n0.203351 0.212703 0.911732 O\n0.706056 0.185456 0.410249 O\n0.205410 0.685075 0.910583 O\n0.792365 0.784717 0.087330 O\n0.292367 0.284813 0.587525 O\n0.788390 0.312400 0.092065 O\n0.288452 0.812220 0.592193 O\n0.940020 0.648961 0.254445 O\n0.439957 0.148979 0.754530 O\n0.979741 0.120129 0.256474 O\n0.479233 0.619799 0.756828 O\n0.127694 0.965252 0.426015 O\n0.627476 0.464770 0.925938 O\n0.116381 0.449336 0.418254 O\n0.616814 0.948172 0.918172 O\n",
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"elements": [
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{
"id": "mp-769176",
"created_at": "2022-09-04T14:44:17.936646Z",
"structure_string": "K40 Y8 O32\n1.0\n11.984659 0.000000 0.000000\n0.000000 12.277281 0.000000\n0.000000 0.000000 12.427175\nK Y O\n40 8 32\ndirect\n0.854041 0.386239 0.100030 K\n0.354041 0.113761 0.100030 K\n0.169541 0.894125 0.113498 K\n0.669541 0.605875 0.113498 K\n0.634950 0.152685 0.121407 K\n0.134950 0.347315 0.121407 K\n0.910940 0.127202 0.146977 K\n0.410940 0.372798 0.146977 K\n0.596578 0.879628 0.162997 K\n0.096578 0.620372 0.162997 K\n0.096578 0.120372 0.337003 K\n0.596578 0.379628 0.337003 K\n0.410940 0.872798 0.353023 K\n0.910940 0.627202 0.353023 K\n0.634950 0.652685 0.378593 K\n0.134950 0.847315 0.378593 K\n0.169541 0.394125 0.386502 K\n0.669541 0.105875 0.386502 K\n0.854041 0.886239 0.399970 K\n0.354041 0.613761 0.399970 K\n0.645959 0.386239 0.600030 K\n0.145959 0.113761 0.600030 K\n0.830459 0.605875 0.613498 K\n0.330459 0.894125 0.613498 K\n0.365050 0.347315 0.621407 K\n0.865050 0.152685 0.621407 K\n0.089060 0.372798 0.646977 K\n0.589060 0.127202 0.646977 K\n0.903422 0.879628 0.662997 K\n0.403422 0.620372 0.662997 K\n0.903422 0.379628 0.837003 K\n0.403422 0.120372 0.837003 K\n0.589060 0.627202 0.853023 K\n0.089060 0.872798 0.853023 K\n0.365050 0.847315 0.878593 K\n0.865050 0.652685 0.878593 K\n0.330459 0.394125 0.886502 K\n0.830459 0.105875 0.886502 K\n0.645959 0.886239 0.899970 K\n0.145959 0.613761 0.899970 K\n0.883724 0.854560 0.126240 Y\n0.383724 0.645440 0.126240 Y\n0.883724 0.354560 0.373760 Y\n0.383724 0.145440 0.373760 Y\n0.616276 0.854560 0.626240 Y\n0.116276 0.645440 0.626240 Y\n0.616276 0.354560 0.873760 Y\n0.116276 0.145440 0.873760 Y\n0.495662 0.739707 0.020425 O\n0.995662 0.760293 0.020425 O\n0.771172 0.975904 0.054527 O\n0.271172 0.524096 0.054527 O\n0.991472 0.943824 0.236665 O\n0.491472 0.556176 0.236665 O\n0.777214 0.759473 0.232785 O\n0.277214 0.740527 0.232785 O\n0.277214 0.240527 0.267215 O\n0.777214 0.259473 0.267215 O\n0.991472 0.443824 0.263335 O\n0.491472 0.056176 0.263335 O\n0.771172 0.475904 0.445473 O\n0.271172 0.024096 0.445473 O\n0.495662 0.239707 0.479575 O\n0.995662 0.260293 0.479575 O\n0.004338 0.739707 0.520425 O\n0.504338 0.760293 0.520425 O\n0.728828 0.975904 0.554527 O\n0.228828 0.524096 0.554527 O\n0.008528 0.556176 0.736665 O\n0.508528 0.943824 0.736665 O\n0.722786 0.759473 0.732785 O\n0.222786 0.740527 0.732785 O\n0.722786 0.259473 0.767215 O\n0.222786 0.240527 0.767215 O\n0.508528 0.443824 0.763335 O\n0.008528 0.056176 0.763335 O\n0.728828 0.475904 0.945473 O\n0.228828 0.024096 0.945473 O\n0.004338 0.239707 0.979575 O\n0.504338 0.260293 0.979575 O\n",
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"formula_full": "K40 Y8 O32",
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{
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"structure_string": "Ga50 N50\n1.0\n11.200499 0.099281 -0.675869\n0.083261 11.323720 -0.002904\n-0.695108 -0.012126 11.724736\nGa N\n50 50\ndirect\n0.766766 0.870921 0.397383 Ga\n0.555864 0.216809 0.309598 Ga\n0.112978 0.267531 0.772992 Ga\n0.487002 0.550602 0.416822 Ga\n0.444695 0.365292 0.167557 Ga\n0.809538 0.662843 0.732411 Ga\n0.643813 0.697841 0.937383 Ga\n0.845303 0.581661 0.274524 Ga\n0.747638 0.274878 0.428823 Ga\n0.021060 0.537809 0.897231 Ga\n0.775684 0.889943 0.895895 Ga\n0.163058 0.950593 0.156049 Ga\n0.707527 0.553164 0.525216 Ga\n0.745047 0.417698 0.059895 Ga\n0.189088 0.380576 0.491984 Ga\n0.193695 0.691196 0.579388 Ga\n0.885343 0.085506 0.258156 Ga\n0.628331 0.564782 0.252952 Ga\n0.028685 0.475342 0.102301 Ga\n0.989686 0.087186 0.032810 Ga\n0.997288 0.858322 0.474239 Ga\n0.272665 0.370523 0.927784 Ga\n0.974141 0.358520 0.312959 Ga\n0.445414 0.799940 0.185143 Ga\n0.028556 0.637336 0.702970 Ga\n0.425351 0.025499 0.325429 Ga\n0.387807 0.113842 0.073600 Ga\n0.084808 0.605676 0.362647 Ga\n0.194572 0.825119 0.755686 Ga\n0.718818 0.126584 0.730297 Ga\n0.274441 0.466246 0.260058 Ga\n0.596958 0.834656 0.656655 Ga\n0.225413 0.658195 0.919979 Ga\n0.995122 0.863382 0.950021 Ga\n0.563537 0.794657 0.437835 Ga\n0.200648 0.041349 0.852676 Ga\n0.504046 0.010499 0.838083 Ga\n0.490925 0.561428 0.985140 Ga\n0.340622 0.902047 0.588007 Ga\n0.865902 0.788453 0.167492 Ga\n0.772825 0.136816 0.990531 Ga\n0.639376 0.916223 0.143712 Ga\n0.172790 0.194399 0.230839 Ga\n0.918181 0.329344 0.881826 Ga\n0.371876 0.836130 0.967874 Ga\n0.151468 0.702699 0.115162 Ga\n0.007350 0.183907 0.518223 Ga\n0.280801 0.770997 0.361421 Ga\n0.961941 0.464645 0.567121 Ga\n0.775997 0.340316 0.698598 Ga\n0.229880 0.549361 0.481527 N\n0.837510 0.558172 0.875183 N\n0.731640 0.018527 0.505054 N\n0.080001 0.319368 0.596862 N\n0.123760 0.762146 0.423863 N\n0.018007 0.814294 0.110584 N\n0.163912 0.331718 0.333175 N\n0.795492 0.395438 0.546772 N\n0.432585 0.177940 0.514682 N\n0.635839 0.453590 0.745269 N\n0.960894 0.505749 0.402950 N\n0.514303 0.682858 0.301159 N\n0.509853 0.214998 0.834572 N\n0.723466 0.818313 0.039502 N\n0.331589 0.526470 0.936744 N\n0.534304 0.272836 0.911738 N\n0.565751 0.078792 0.108094 N\n0.932954 0.067186 0.658411 N\n0.358640 0.277261 0.043307 N\n0.887350 0.438808 0.177469 N\n0.336774 0.355242 0.631209 N\n0.354346 0.354449 0.727750 N\n0.445811 0.650737 0.686420 N\n0.132835 0.566792 0.211920 N\n0.212825 0.037361 0.552743 N\n0.269036 0.808137 0.200449 N\n0.692872 0.769683 0.790933 N\n0.397051 0.884895 0.432118 N\n0.108259 0.028426 0.518779 N\n0.036969 0.254292 0.012782 N\n0.958720 0.968903 0.670814 N\n0.117960 0.985815 0.982412 N\n0.504694 0.175953 0.589484 N\n0.903703 0.215596 0.378974 N\n0.293525 0.072704 0.202716 N\n0.042486 0.077446 0.204451 N\n0.599997 0.469214 0.831974 N\n0.099862 0.303464 0.092584 N\n0.766815 0.562329 0.952803 N\n0.681499 0.038947 0.865451 N\n0.797152 0.933184 0.249332 N\n0.315251 0.584365 0.403667 N\n0.699843 0.998723 0.596299 N\n0.373988 0.008795 0.934209 N\n0.581578 0.470353 0.112907 N\n0.472019 0.936671 0.697317 N\n0.747142 0.160664 0.153238 N\n0.637204 0.148526 0.176213 N\n0.447571 0.565991 0.636886 N\n0.776901 0.299482 0.951420 N\n",
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},
{
"id": "mp-1252764",
"created_at": "2022-09-04T14:44:19.441703Z",
"structure_string": "Al2 F6\n1.0\n7.079555 1.406216 6.217755\n-2.128311 2.148847 2.023562\n-4.703792 -3.102180 -1.766800\nAl F\n2 6\ndirect\n0.555288 0.305779 0.034099 Al\n0.830228 0.305626 0.848218 Al\n0.193217 0.305751 0.440671 F\n0.694023 0.305788 0.943271 F\n0.836702 0.805635 0.863956 F\n0.548238 0.805795 0.017795 F\n0.910090 0.298661 0.654316 F\n0.475077 0.312693 0.227672 F\n",
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],
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},
{
"id": "mp-1183478",
"created_at": "2022-09-04T14:44:19.448273Z",
"structure_string": "Ca1 Dy1 Zn2\n1.0\n0.000000 3.607713 3.607713\n3.607713 0.000000 3.607713\n3.607713 3.607713 0.000000\nCa Dy Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Dy\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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},
{
"id": "mp-1221556",
"created_at": "2022-09-04T14:44:19.461935Z",
"structure_string": "Na4 Mg1 V10 H44 O52\n1.0\n9.066134 0.000000 0.000000\n-2.146145 11.251902 0.000000\n-1.359657 -3.433835 11.247818\nNa Mg V H O\n4 1 10 44 52\ndirect\n0.713613 0.594637 0.294918 Na\n0.286387 0.405363 0.705082 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Mg\n0.030836 0.973582 0.226722 V\n0.969164 0.026418 0.773278 V\n0.168079 0.257185 0.245624 V\n0.831921 0.742815 0.754376 V\n0.813603 0.158550 0.208611 V\n0.186397 0.841450 0.791389 V\n0.961326 0.235247 0.001356 V\n0.038674 0.764753 0.998644 V\n0.184143 0.052077 0.020757 V\n0.815857 0.947923 0.979243 V\n0.245518 0.595759 0.102938 H\n0.754482 0.404241 0.897062 H\n0.746020 0.741782 0.119412 H\n0.253980 0.258218 0.880588 H\n0.988914 0.591304 0.184316 H\n0.011086 0.408696 0.815684 H\n0.649909 0.334892 0.112592 H\n0.350091 0.665108 0.887408 H\n0.793112 0.457189 0.468251 H\n0.206888 0.542811 0.531749 H\n0.582702 0.738891 0.148336 H\n0.417298 0.261109 0.851664 H\n0.239294 0.464853 0.120065 H\n0.760706 0.535147 0.879935 H\n0.943009 0.820005 0.412090 H\n0.056991 0.179995 0.587910 H\n0.398573 0.857489 0.279842 H\n0.601427 0.142511 0.720158 H\n0.253725 0.844763 0.343470 H\n0.746275 0.155237 0.656530 H\n0.364759 0.864498 0.100978 H\n0.635241 0.135502 0.899022 H\n0.641190 0.874762 0.631287 H\n0.358810 0.125238 0.368713 H\n0.483959 0.320565 0.137702 H\n0.516041 0.679435 0.862298 H\n0.411986 0.600392 0.290281 H\n0.588014 0.399608 0.709719 H\n0.464845 0.845349 0.641232 H\n0.535155 0.154651 0.358768 H\n0.741295 0.899531 0.432539 H\n0.258705 0.100469 0.567461 H\n0.876413 0.808530 0.527851 H\n0.123587 0.191470 0.472149 H\n0.689717 0.366705 0.353737 H\n0.310283 0.633295 0.646263 H\n0.955519 0.461987 0.209557 H\n0.044481 0.538013 0.790443 H\n0.540448 0.919262 0.125674 H\n0.459552 0.080738 0.874326 H\n0.746698 0.004123 0.370826 H\n0.253302 0.995877 0.629174 H\n0.472409 0.712127 0.403839 H\n0.527591 0.287873 0.596161 H\n0.109383 0.148954 0.919813 O\n0.890617 0.851046 0.080187 O\n0.849127 0.792127 0.441730 O\n0.150873 0.207873 0.558270 O\n0.170762 0.930770 0.107295 O\n0.829238 0.069230 0.892705 O\n0.295337 0.179522 0.131646 O\n0.704663 0.820478 0.868354 O\n0.057213 0.880527 0.308754 O\n0.942787 0.119473 0.691246 O\n0.571480 0.382399 0.132320 O\n0.428520 0.617601 0.867680 O\n0.485272 0.628408 0.365328 O\n0.514728 0.371592 0.634672 O\n0.708146 0.452193 0.406711 O\n0.291854 0.547807 0.593289 O\n0.937548 0.546214 0.234433 O\n0.062452 0.453786 0.765567 O\n0.869025 0.035019 0.274243 O\n0.130975 0.964981 0.725757 O\n0.460808 0.858696 0.144179 O\n0.539192 0.141304 0.855821 O\n0.661943 0.690527 0.143716 O\n0.338057 0.309473 0.856284 O\n0.930987 0.327812 0.919320 O\n0.069013 0.672188 0.080680 O\n0.364073 0.849997 0.355228 O\n0.635927 0.150003 0.644772 O\n0.311779 0.541933 0.120830 O\n0.688221 0.458067 0.879170 O\n0.985826 0.271100 0.297027 O\n0.014174 0.728900 0.702973 O\n0.697249 0.008114 0.073559 O\n0.302751 0.991886 0.926441 O\n0.996355 0.087172 0.095826 O\n0.003645 0.912828 0.904174 O\n0.113506 0.331232 0.123799 O\n0.886494 0.668767 0.876201 O\n0.172748 0.119542 0.307013 O\n0.827252 0.880458 0.692987 O\n0.537073 0.870725 0.590772 O\n0.462927 0.129275 0.409228 O\n0.296650 0.367250 0.343224 O\n0.703350 0.632750 0.656776 O\n0.809432 0.244080 0.092616 O\n0.190568 0.755920 0.907384 O\n0.687700 0.965729 0.422389 O\n0.312300 0.034271 0.577611 O\n0.675826 0.197928 0.280270 O\n0.324174 0.802072 0.719730 O\n0.110419 0.646733 0.448156 O\n0.889581 0.353267 0.551844 O\n",
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],
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"formula_full": "Na4 Mg1 V10 H44 O52",
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},
{
"id": "mp-1215271",
"created_at": "2022-09-04T14:44:20.637689Z",
"structure_string": "Zr2 Fe2 Co2\n1.0\n-2.431700 2.521489 3.480279\n2.431700 -2.521489 3.480279\n2.431700 2.521489 -3.480279\nZr Fe Co\n2 2 2\ndirect\n0.128785 0.878785 0.250000 Zr\n0.871215 0.121215 0.750000 Zr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n",
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],
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]
}