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{
"id": "mp-1183498",
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{
"id": "mp-1104739",
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{
"id": "mp-581919",
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"structure_string": "Na12 Mo22 O72\n1.0\n9.101271 3.707674 0.000000\n-9.101271 3.707674 0.000000\n0.000000 0.092955 22.855977\nNa Mo O\n12 22 72\ndirect\n0.013742 0.519465 0.170376 Na\n0.983573 0.986715 0.588507 Na\n0.500000 0.000000 0.500000 Na\n0.996657 0.003343 0.750000 Na\n0.480535 0.986258 0.329624 Na\n0.016427 0.013285 0.411493 Na\n0.519465 0.013742 0.670376 Na\n0.986258 0.480535 0.829624 Na\n0.013285 0.016427 0.911493 Na\n0.000000 0.500000 0.000000 Na\n0.986715 0.983573 0.088507 Na\n0.003343 0.996657 0.250000 Na\n0.060523 0.373306 0.676629 Mo\n0.633351 0.442853 0.085119 Mo\n0.615637 0.952255 0.170716 Mo\n0.639174 0.951078 0.001787 Mo\n0.557147 0.366649 0.414881 Mo\n0.048922 0.360826 0.498213 Mo\n0.951078 0.639174 0.501787 Mo\n0.442853 0.633351 0.585119 Mo\n0.359606 0.541976 0.083548 Mo\n0.569185 0.430815 0.750000 Mo\n0.952255 0.615637 0.670716 Mo\n0.430815 0.569185 0.250000 Mo\n0.047745 0.384363 0.329284 Mo\n0.384363 0.047745 0.829284 Mo\n0.640394 0.458024 0.916452 Mo\n0.939477 0.626694 0.323371 Mo\n0.360826 0.048922 0.998213 Mo\n0.458024 0.640394 0.416452 Mo\n0.373306 0.060523 0.176629 Mo\n0.366649 0.557147 0.914881 Mo\n0.541976 0.359606 0.583548 Mo\n0.626694 0.939477 0.823371 Mo\n0.561810 0.371140 0.998325 O\n0.165409 0.984505 0.834488 O\n0.671898 0.693825 0.256743 O\n0.646062 0.440854 0.338875 O\n0.963189 0.132815 0.497210 O\n0.927783 0.602818 0.247736 O\n0.537368 0.865488 0.418044 O\n0.834718 0.308159 0.498902 O\n0.670125 0.650406 0.083975 O\n0.862104 0.559768 0.423278 O\n0.865488 0.537368 0.918044 O\n0.850142 0.331442 0.657333 O\n0.461207 0.136778 0.754090 O\n0.553416 0.858005 0.082407 O\n0.559768 0.862104 0.923278 O\n0.620907 0.427121 0.665050 O\n0.349594 0.329875 0.416025 O\n0.602818 0.927783 0.747736 O\n0.306175 0.328102 0.243257 O\n0.695201 0.182077 0.169692 O\n0.540606 0.867193 0.580962 O\n0.668558 0.149858 0.842667 O\n0.427121 0.620907 0.165050 O\n0.295977 0.322472 0.082188 O\n0.867185 0.036811 0.002790 O\n0.132807 0.459394 0.919038 O\n0.834591 0.015495 0.165512 O\n0.136778 0.461207 0.254090 O\n0.446584 0.141995 0.917593 O\n0.145035 0.975396 0.165694 O\n0.353938 0.559146 0.661125 O\n0.462632 0.134512 0.581956 O\n0.072217 0.397182 0.752264 O\n0.134512 0.462632 0.081956 O\n0.867193 0.540606 0.080962 O\n0.132815 0.963189 0.997210 O\n0.650406 0.670125 0.583975 O\n0.328102 0.306175 0.743257 O\n0.331442 0.850142 0.157333 O\n0.628860 0.438190 0.501675 O\n0.572879 0.379093 0.834950 O\n0.015495 0.834591 0.665512 O\n0.693825 0.671898 0.756743 O\n0.308159 0.834718 0.998902 O\n0.182077 0.695201 0.669692 O\n0.397182 0.072217 0.252264 O\n0.538793 0.863222 0.245910 O\n0.024604 0.854965 0.334306 O\n0.141995 0.446584 0.417593 O\n0.149858 0.668558 0.342667 O\n0.984505 0.165409 0.334488 O\n0.329875 0.349594 0.916025 O\n0.322472 0.295977 0.582188 O\n0.858005 0.553416 0.582407 O\n0.559146 0.353938 0.161125 O\n0.371140 0.561810 0.498325 O\n0.677528 0.704023 0.417812 O\n0.817923 0.304799 0.330308 O\n0.379093 0.572879 0.334950 O\n0.440854 0.646062 0.838875 O\n0.165282 0.691841 0.501098 O\n0.975396 0.145035 0.665694 O\n0.036811 0.867185 0.502790 O\n0.137896 0.440232 0.576722 O\n0.459394 0.132807 0.419038 O\n0.438190 0.628860 0.001675 O\n0.691841 0.165282 0.001098 O\n0.863222 0.538793 0.745910 O\n0.854965 0.024604 0.834306 O\n0.440232 0.137896 0.076722 O\n0.704023 0.677528 0.917812 O\n0.304799 0.817923 0.830308 O\n",
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"formula_full": "Na12 Mo22 O72",
"formula_reduced": "Na6Mo11O36",
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"energy": -826.31590958,
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"spacegroup": 15
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{
"id": "mp-7684",
"created_at": "2022-09-04T14:42:06.568430Z",
"structure_string": "Tl3 As1 Se3\n1.0\n3.821890 -5.135410 0.000000\n3.821890 5.135410 0.000000\n-3.078476 0.000000 5.612688\nTl As Se\n3 1 3\ndirect\n0.554895 0.151987 0.151987 Tl\n0.151987 0.554895 0.151987 Tl\n0.151987 0.151987 0.554895 Tl\n0.699085 0.699085 0.699085 As\n0.720253 0.090539 0.720253 Se\n0.720253 0.720253 0.090539 Se\n0.090539 0.720253 0.720253 Se\n",
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"volume": 220.32014184352147,
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"formula_full": "Tl3 As1 Se3",
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{
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"created_at": "2022-09-04T14:42:06.522132Z",
"structure_string": "Eu4 In32 Rh8\n1.0\n4.422658 0.000000 0.000000\n0.000000 14.075119 0.000000\n0.000000 0.000000 16.398226\nEu In Rh\n4 32 8\ndirect\n0.500000 0.656632 0.819376 Eu\n0.500000 0.343368 0.180624 Eu\n0.500000 0.156632 0.680624 Eu\n0.500000 0.843368 0.319376 Eu\n0.000000 0.519231 0.133323 In\n0.000000 0.980769 0.633323 In\n0.000000 0.019231 0.366677 In\n0.000000 0.480769 0.866677 In\n0.000000 0.832696 0.876768 In\n0.000000 0.167304 0.123232 In\n0.000000 0.332696 0.623232 In\n0.000000 0.667304 0.376768 In\n0.000000 0.550761 0.684066 In\n0.000000 0.449239 0.315934 In\n0.000000 0.050761 0.815934 In\n0.000000 0.949239 0.184066 In\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.760004 0.677906 In\n0.000000 0.239996 0.322094 In\n0.000000 0.260004 0.822094 In\n0.000000 0.739996 0.177906 In\n0.500000 0.840208 0.044029 In\n0.500000 0.159792 0.955971 In\n0.500000 0.340208 0.455971 In\n0.500000 0.659792 0.544029 In\n0.000000 0.669869 0.988142 In\n0.000000 0.330131 0.011858 In\n0.000000 0.169869 0.511858 In\n0.000000 0.830131 0.488142 In\n0.500000 0.600834 0.253231 In\n0.500000 0.399166 0.746769 In\n0.500000 0.100834 0.246769 In\n0.500000 0.899166 0.753231 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.654328 0.096116 Rh\n0.500000 0.965511 0.904493 Rh\n0.500000 0.034489 0.095507 Rh\n0.500000 0.465511 0.595507 Rh\n0.500000 0.534489 0.404493 Rh\n0.500000 0.345672 0.903884 Rh\n0.500000 0.154328 0.403884 Rh\n0.500000 0.845672 0.596116 Rh\n",
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{
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"structure_string": "Cd2 N8 Cl12\n1.0\n5.822765 -8.984056 0.000000\n5.822765 8.984056 0.000000\n-8.038906 0.000000 7.070632\nCd N Cl\n2 8 12\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.647520 0.852480 0.250000 N\n0.250000 0.647520 0.852480 N\n0.852480 0.250000 0.647520 N\n0.750000 0.352480 0.147520 N\n0.147520 0.750000 0.352480 N\n0.352480 0.147520 0.750000 N\n0.433388 0.335269 0.769730 Cl\n0.769730 0.433388 0.335269 Cl\n0.335269 0.769730 0.433388 Cl\n0.269730 0.835269 0.933388 Cl\n0.933388 0.269730 0.835269 Cl\n0.835269 0.933388 0.269730 Cl\n0.566612 0.664731 0.230270 Cl\n0.230270 0.566612 0.664731 Cl\n0.664731 0.230270 0.566612 Cl\n0.730270 0.164731 0.066612 Cl\n0.066612 0.730270 0.164731 Cl\n0.164731 0.066612 0.730270 Cl\n",
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{
"id": "mp-850784",
"created_at": "2022-09-04T14:42:06.525051Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.225720 0.000000 0.000000\n-2.234308 5.424652 0.000000\n-0.302461 -1.790021 13.313319\nLi Mn B O\n4 6 6 18\ndirect\n0.814816 0.469243 0.127803 Li\n0.475020 0.776617 0.460943 Li\n0.524980 0.223383 0.539057 Li\n0.185184 0.530757 0.872197 Li\n0.364109 0.510277 0.256084 Mn\n0.012748 0.837208 0.591181 Mn\n0.676638 0.155346 0.917037 Mn\n0.323362 0.844654 0.082963 Mn\n0.987252 0.162792 0.408819 Mn\n0.635891 0.489723 0.743916 Mn\n0.243716 0.291301 0.034185 B\n0.907878 0.617413 0.361470 B\n0.574283 0.952148 0.690485 B\n0.425717 0.047852 0.309515 B\n0.092122 0.382587 0.638530 B\n0.756284 0.708699 0.965815 B\n0.469489 0.220128 0.048853 O\n0.136548 0.551942 0.379081 O\n0.758490 0.539213 0.270644 O\n0.436788 0.899288 0.597148 O\n0.187248 0.438237 0.114575 O\n0.844913 0.764846 0.438215 O\n0.560038 0.136423 0.762944 O\n0.755091 0.835633 0.712654 O\n0.903135 0.761458 0.055669 O\n0.096865 0.238542 0.944331 O\n0.244909 0.164367 0.287346 O\n0.439962 0.863577 0.237056 O\n0.155087 0.235154 0.561785 O\n0.812752 0.561763 0.885425 O\n0.563212 0.100712 0.402852 O\n0.241510 0.460787 0.729356 O\n0.863452 0.448058 0.620919 O\n0.530511 0.779872 0.951147 O\n",
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"formula_full": "Li4 Mn6 B6 O18",
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{
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{
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"structure_string": "Na2 Nd2 Mn2 W2 O12\n1.0\n5.705781 0.000000 0.000000\n0.000000 5.584638 0.000000\n0.000000 0.013742 8.071377\nNa Nd Mn W O\n2 2 2 2 12\ndirect\n0.783980 0.251543 0.000819 Na\n0.283980 0.748457 0.999181 Na\n0.705522 0.238517 0.500765 Nd\n0.205522 0.761483 0.499235 Nd\n0.752434 0.748899 0.238892 Mn\n0.252434 0.251101 0.761108 Mn\n0.760048 0.742953 0.759184 W\n0.260048 0.257047 0.240816 W\n0.228393 0.167264 0.018912 O\n0.728393 0.832736 0.981088 O\n0.289060 0.345343 0.491733 O\n0.789060 0.654657 0.508267 O\n0.555871 0.420580 0.217480 O\n0.055871 0.579420 0.782520 O\n0.583218 0.454851 0.776545 O\n0.083218 0.545149 0.223455 O\n0.490149 0.943702 0.687078 O\n0.990149 0.056298 0.312922 O\n0.958725 0.024697 0.688206 O\n0.458725 0.975303 0.311794 O\n",
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{
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"structure_string": "Li1 Ac1 Tl2\n1.0\n0.000000 3.910509 3.910509\n3.910509 0.000000 3.910509\n3.910509 3.910509 0.000000\nLi Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
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{
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"structure_string": "Ca4 Al8 Si8 O48\n1.0\n10.732675 0.000000 0.000000\n0.000000 9.427091 0.000000\n0.000000 0.314777 10.263443\nCa Al Si O\n4 8 8 48\ndirect\n0.584141 0.286996 0.960986 Ca\n0.084141 0.713004 0.039014 Ca\n0.423754 0.722913 0.541841 Ca\n0.923754 0.277087 0.458159 Ca\n0.621160 0.916061 0.095156 Al\n0.121160 0.083939 0.904844 Al\n0.383906 0.082248 0.419521 Al\n0.883906 0.917752 0.580479 Al\n0.342924 0.429143 0.104828 Al\n0.842924 0.570857 0.895172 Al\n0.655180 0.572048 0.393254 Al\n0.155180 0.427952 0.606746 Al\n0.619130 0.579327 0.080390 Si\n0.119130 0.420673 0.919610 Si\n0.378257 0.423148 0.416684 Si\n0.878257 0.576852 0.583316 Si\n0.376588 0.094319 0.098948 Si\n0.876588 0.905681 0.901052 Si\n0.644431 0.914310 0.410949 Si\n0.144431 0.085690 0.589051 Si\n0.658835 0.941083 0.254614 O\n0.158835 0.058917 0.745386 O\n0.356407 0.066672 0.250248 O\n0.856407 0.933328 0.749752 O\n0.598240 0.746091 0.045145 O\n0.098240 0.253909 0.954855 O\n0.413799 0.259331 0.451197 O\n0.913799 0.740669 0.548803 O\n0.673220 0.553263 0.226520 O\n0.173220 0.446737 0.773480 O\n0.322579 0.439540 0.270494 O\n0.822579 0.560460 0.729506 O\n0.868223 0.743863 0.957947 O\n0.368223 0.256137 0.042053 O\n0.136051 0.255296 0.548354 O\n0.636051 0.744704 0.451646 O\n0.508700 0.040511 0.039673 O\n0.008700 0.959489 0.960327 O\n0.505938 0.964328 0.463803 O\n0.005938 0.035672 0.536197 O\n0.753466 0.983654 0.985552 O\n0.253466 0.016346 0.014448 O\n0.260600 0.011670 0.514846 O\n0.760600 0.988330 0.485154 O\n0.710861 0.498111 0.974696 O\n0.210861 0.501889 0.025304 O\n0.282253 0.503025 0.518918 O\n0.782253 0.496975 0.481082 O\n0.491440 0.488304 0.055710 O\n0.991440 0.511696 0.944290 O\n0.502724 0.520966 0.440106 O\n0.002724 0.479034 0.559894 O\n0.563388 0.824550 0.749066 O\n0.063388 0.175450 0.250934 O\n0.431078 0.271788 0.695527 O\n0.931078 0.728212 0.304473 O\n0.506663 0.365547 0.724454 O\n0.006663 0.634453 0.275546 O\n0.345884 0.671829 0.759487 O\n0.845884 0.328171 0.240513 O\n0.662965 0.134055 0.723435 O\n0.162965 0.865945 0.276565 O\n0.479448 0.896413 0.795953 O\n0.979448 0.103587 0.204047 O\n0.757715 0.135562 0.967484 O\n0.257715 0.864438 0.032516 O\n0.236952 0.793862 0.342047 O\n0.736952 0.206138 0.657953 O\n",
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]
}