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{
"id": "mp-1094998",
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"structure_string": "Ca1 Mg1\n1.0\n4.036242 0.000000 0.000000\n0.000000 4.036242 0.000000\n0.000000 0.000000 3.840635\nCa Mg\n1 1\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Mg\n",
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{
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"nsites": 40,
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"elements": [
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"density": 3.687880103720114,
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"volume": 1030.5737740176137,
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"formula_full": "Ag2 Mo12 Cl26",
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"energy": -235.20479770000003,
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"spacegroup": 2
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{
"id": "mp-1188074",
"created_at": "2022-09-04T14:39:22.396448Z",
"structure_string": "Zn6 In2\n1.0\n2.566019 -6.513539 0.000000\n2.566019 6.513539 0.000000\n0.000000 0.000000 4.531840\nZn In\n6 2\ndirect\n0.884601 0.115399 0.750000 Zn\n0.328921 0.184522 0.750000 Zn\n0.815478 0.671079 0.750000 Zn\n0.115399 0.884601 0.250000 Zn\n0.671079 0.815478 0.250000 Zn\n0.184522 0.328921 0.250000 Zn\n0.705324 0.294676 0.250000 In\n0.294676 0.705324 0.750000 In\n",
"nsites": 8,
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"elements": [
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"formula_full": "Zn6 In2",
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"spacegroup": 63
},
{
"id": "mp-1207653",
"created_at": "2022-09-04T14:39:37.321432Z",
"structure_string": "Yb6 Cu22 Si8\n1.0\n-4.161873 -7.208576 0.000000\n-4.161873 7.208576 0.000000\n0.000000 0.000000 -8.637000\nYb Cu Si\n6 22 8\ndirect\n0.801979 0.198020 0.750000 Yb\n0.198020 0.801979 0.250000 Yb\n0.396041 0.198020 0.750000 Yb\n0.603959 0.801979 0.250000 Yb\n0.801979 0.603959 0.750000 Yb\n0.198020 0.396041 0.250000 Yb\n0.850093 0.149907 0.409118 Cu\n0.149907 0.850093 0.590882 Cu\n0.299813 0.149907 0.409118 Cu\n0.149907 0.850093 0.909118 Cu\n0.700187 0.850093 0.590882 Cu\n0.850093 0.149907 0.090882 Cu\n0.850093 0.700187 0.409118 Cu\n0.700187 0.850093 0.909118 Cu\n0.149907 0.299813 0.590882 Cu\n0.299813 0.149907 0.090882 Cu\n0.149907 0.299813 0.909118 Cu\n0.850093 0.700187 0.090882 Cu\n0.436396 0.563604 0.750000 Cu\n0.563604 0.436396 0.250000 Cu\n0.127208 0.563604 0.750000 Cu\n0.872792 0.436396 0.250000 Cu\n0.436396 0.872792 0.750000 Cu\n0.563604 0.127208 0.250000 Cu\n0.666667 0.333333 0.009770 Cu\n0.333333 0.666667 0.990230 Cu\n0.333333 0.666667 0.509770 Cu\n0.666667 0.333333 0.490230 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n",
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"elements": [
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"Cu",
"Si"
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"chemical_system": "Cu-Si-Yb",
"density": 8.526136990845014,
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"formula_full": "Yb6 Cu22 Si8",
"formula_reduced": "Yb3Cu11Si4",
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"energy": -152.08641118,
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"spacegroup": 194
},
{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
"nsites": 14,
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],
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"density": 5.244923546966088,
"density_atomic": 0.09170584537620402,
"volume": 152.66202435153323,
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"formula_full": "Zn2 Fe4 O8",
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"spacegroup": 166
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{
"id": "mp-1094179",
"created_at": "2022-09-04T14:39:35.032133Z",
"structure_string": "La2 Mg4\n1.0\n3.035580 -5.053110 0.000000\n3.035580 5.053110 0.000000\n0.000000 0.000000 5.538973\nLa Mg\n2 4\ndirect\n0.680891 0.680891 0.750000 La\n0.319109 0.319109 0.250000 La\n0.989284 0.325661 0.750000 Mg\n0.325661 0.989284 0.750000 Mg\n0.674339 0.010716 0.250000 Mg\n0.010716 0.674339 0.250000 Mg\n",
"nsites": 6,
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"elements": [
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],
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{
"id": "mp-559756",
"created_at": "2022-09-04T14:39:10.158961Z",
"structure_string": "Pr4 Sc4 O12\n1.0\n5.643130 0.000000 0.000000\n0.000000 5.855536 0.000000\n0.000000 0.000000 8.111865\nPr Sc O\n4 4 12\ndirect\n0.985229 0.054550 0.750000 Pr\n0.514771 0.554550 0.750000 Pr\n0.485229 0.445450 0.250000 Pr\n0.014771 0.945450 0.250000 Pr\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.699914 0.299438 0.556433 O\n0.893429 0.539454 0.250000 O\n0.800086 0.799438 0.943567 O\n0.106571 0.460546 0.750000 O\n0.300086 0.700562 0.056433 O\n0.199914 0.200562 0.443567 O\n0.800086 0.799438 0.556433 O\n0.393429 0.960546 0.750000 O\n0.300086 0.700562 0.443567 O\n0.199914 0.200562 0.056433 O\n0.699914 0.299438 0.943567 O\n0.606571 0.039454 0.250000 O\n",
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{
"id": "mp-1076206",
"created_at": "2022-09-04T14:39:06.457431Z",
"structure_string": "K16 Na16 Nb8 W24 O80\n1.0\n0.031995 0.018796 11.584984\n11.741869 0.051400 0.033047\n-5.818569 15.535045 -5.783990\nK Na Nb W O\n16 16 8 24 80\ndirect\n0.300889 0.064127 0.111358 K\n0.302379 0.559066 0.111077 K\n0.803027 0.059869 0.113311 K\n0.801575 0.556549 0.107985 K\n0.199288 0.937181 0.389372 K\n0.191480 0.929424 0.879386 K\n0.699157 0.441195 0.394762 K\n0.687774 0.420610 0.878506 K\n0.697231 0.934803 0.389940 K\n0.053430 0.298459 0.110105 K\n0.053622 0.793918 0.109453 K\n0.549232 0.295930 0.109906 K\n0.554018 0.796379 0.109473 K\n0.449559 0.709353 0.392177 K\n0.441741 0.705037 0.882767 K\n0.939842 0.702293 0.877262 K\n0.302239 0.073935 0.600853 Na\n0.304584 0.566298 0.601987 Na\n0.806205 0.059429 0.598644 Na\n0.812474 0.567406 0.604009 Na\n0.198774 0.443241 0.402019 Na\n0.200546 0.434083 0.899066 Na\n0.701329 0.936108 0.898372 Na\n0.052648 0.282682 0.596220 Na\n0.064564 0.789214 0.603216 Na\n0.558212 0.282702 0.601734 Na\n0.556693 0.785264 0.600872 Na\n0.447050 0.211476 0.403948 Na\n0.446790 0.217366 0.896435 Na\n0.946323 0.214526 0.401419 Na\n0.954485 0.213474 0.899708 Na\n0.947241 0.714064 0.402363 Na\n0.107828 0.095340 0.744085 Nb\n0.124653 0.573482 0.743574 Nb\n0.577019 0.068889 0.746738 Nb\n0.597862 0.581281 0.741874 Nb\n0.322619 0.414997 0.744734 Nb\n0.376171 0.921351 0.744855 Nb\n0.864726 0.397996 0.742332 Nb\n0.840785 0.921335 0.747227 Nb\n0.001033 0.999098 0.996390 W\n0.013301 0.003150 0.503716 W\n0.000224 0.495469 0.994829 W\n0.014310 0.504102 0.504485 W\n0.501167 0.997592 0.996011 W\n0.511391 0.005466 0.508349 W\n0.499709 0.498242 0.994251 W\n0.513825 0.502385 0.507077 W\n0.251806 0.248466 0.995102 W\n0.261359 0.256925 0.505791 W\n0.248408 0.745469 0.993452 W\n0.264574 0.752971 0.505859 W\n0.748489 0.242918 0.993563 W\n0.764171 0.251913 0.506090 W\n0.749725 0.745100 0.992798 W\n0.765121 0.755310 0.508400 W\n0.105012 0.106902 0.259161 W\n0.093288 0.611472 0.256858 W\n0.602511 0.100913 0.257468 W\n0.601567 0.605313 0.251979 W\n0.343349 0.400111 0.257677 W\n0.364066 0.895390 0.249644 W\n0.854242 0.401888 0.252234 W\n0.865239 0.893731 0.249618 W\n0.126629 0.126033 0.489412 O\n0.117189 0.119396 0.980957 O\n0.129685 0.621800 0.490071 O\n0.118250 0.612367 0.978953 O\n0.631287 0.128434 0.499455 O\n0.619958 0.113987 0.983495 O\n0.633614 0.625273 0.498901 O\n0.618946 0.615670 0.980917 O\n0.127101 0.373424 0.997911 O\n0.146812 0.389848 0.521262 O\n0.126734 0.874190 0.999622 O\n0.148511 0.888390 0.524111 O\n0.623377 0.369675 0.997468 O\n0.650518 0.388697 0.528228 O\n0.629518 0.875082 0.000275 O\n0.647630 0.888362 0.525390 O\n0.382492 0.128424 0.498404 O\n0.370501 0.117675 0.980452 O\n0.380004 0.617808 0.495211 O\n0.368196 0.616556 0.985098 O\n0.880903 0.120838 0.490240 O\n0.868277 0.114440 0.980757 O\n0.886539 0.626792 0.499807 O\n0.868979 0.614403 0.981768 O\n0.377216 0.376074 0.000007 O\n0.400827 0.388169 0.528229 O\n0.377114 0.876508 0.002281 O\n0.397867 0.888469 0.526158 O\n0.876136 0.369786 0.997822 O\n0.899335 0.385917 0.524058 O\n0.875336 0.875893 0.999942 O\n0.900274 0.889335 0.526782 O\n0.065506 0.079963 0.134219 O\n0.086578 0.118137 0.640782 O\n0.069040 0.569263 0.132526 O\n0.096678 0.610463 0.643471 O\n0.564494 0.077371 0.133735 O\n0.574441 0.097372 0.646069 O\n0.574675 0.579721 0.130562 O\n0.585685 0.615847 0.644111 O\n0.444584 0.396951 0.371332 O\n0.420996 0.414873 0.854278 O\n0.443224 0.927632 0.373011 O\n0.442552 0.911019 0.854155 O\n0.950286 0.400066 0.368570 O\n0.935780 0.395823 0.855018 O\n0.942733 0.902255 0.370326 O\n0.931180 0.914781 0.855659 O\n0.316340 0.304807 0.134837 O\n0.316084 0.291804 0.642459 O\n0.312973 0.798764 0.130836 O\n0.341576 0.785158 0.644058 O\n0.824057 0.297106 0.134256 O\n0.841274 0.267152 0.641571 O\n0.818424 0.795143 0.130836 O\n0.833885 0.792578 0.647329 O\n0.204306 0.225760 0.369180 O\n0.189954 0.209984 0.853401 O\n0.204888 0.709056 0.371831 O\n0.188060 0.693773 0.852376 O\n0.703437 0.211568 0.370257 O\n0.671488 0.182230 0.854191 O\n0.704591 0.702276 0.371493 O\n0.678929 0.699009 0.850546 O\n0.451606 0.072591 0.273242 O\n0.405383 0.093427 0.746970 O\n0.453757 0.531584 0.253980 O\n0.431540 0.541291 0.734063 O\n0.956818 0.066418 0.276902 O\n0.946869 0.051115 0.744275 O\n0.943359 0.564298 0.271525 O\n0.946491 0.533284 0.732614 O\n0.189867 0.449470 0.266613 O\n0.150551 0.402648 0.745444 O\n0.205388 0.964018 0.245830 O\n0.195391 0.956800 0.735020 O\n0.695985 0.452257 0.250925 O\n0.700250 0.450254 0.734704 O\n0.709444 0.962692 0.247040 O\n0.670895 0.922003 0.746202 O\n",
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{
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}