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{
"id": "mp-1217155",
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{
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{
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"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.804142 5.206386 0.000000\n-2.804142 5.206386 0.000000\n0.000000 4.758211 38.327639\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.157812 0.157812 0.969054 Ba\n0.509497 0.509497 0.093328 Ba\n0.842188 0.842188 0.030946 Ba\n0.490503 0.490503 0.906672 Ba\n0.367544 0.367544 0.217556 La\n0.574138 0.574138 0.348402 La\n0.878613 0.878613 0.141011 La\n0.726502 0.726502 0.461986 La\n0.993964 0.993964 0.292425 La\n0.847748 0.847748 0.585910 La\n0.152252 0.152252 0.414090 La\n0.006036 0.006036 0.707575 La\n0.273498 0.273498 0.538014 La\n0.121387 0.121387 0.858989 La\n0.425862 0.425862 0.651598 La\n0.632456 0.632456 0.782444 La\n0.684965 0.684965 0.260314 Mg\n0.633289 0.633289 0.187179 Mg\n0.500000 0.500000 0.000000 Mg\n0.887495 0.887495 0.377502 Mg\n0.315035 0.315035 0.739686 Mg\n0.000000 0.000000 0.500000 Mg\n0.366711 0.366711 0.812821 Mg\n0.112505 0.112505 0.622498 Mg\n0.097268 0.097268 0.195302 Ti\n0.296963 0.296963 0.313795 Ti\n0.435003 0.435003 0.441748 Ti\n0.564997 0.564997 0.558252 Ti\n0.703037 0.703037 0.686205 Ti\n0.902732 0.902732 0.804698 Ti\n0.822768 0.822768 0.937353 W\n0.177232 0.177232 0.062647 W\n0.668914 0.150103 0.965575 O\n0.331889 0.331889 0.030557 O\n0.150103 0.668914 0.965575 O\n0.849897 0.331086 0.034425 O\n0.993609 0.486540 0.089932 O\n0.668111 0.668111 0.969443 O\n0.268005 0.268005 0.166093 O\n0.331086 0.849897 0.034425 O\n0.486540 0.993609 0.089932 O\n0.770874 0.271534 0.168264 O\n0.924350 0.447108 0.220503 O\n0.004959 0.004959 0.094209 O\n0.429255 0.429255 0.276567 O\n0.271534 0.770874 0.168264 O\n0.447108 0.924350 0.220503 O\n0.931785 0.424090 0.297130 O\n0.132739 0.618765 0.339015 O\n0.952307 0.952307 0.232287 O\n0.610051 0.610051 0.403980 O\n0.424090 0.931785 0.297130 O\n0.618765 0.132739 0.339015 O\n0.106115 0.598126 0.415910 O\n0.288601 0.789796 0.462461 O\n0.087430 0.087430 0.360564 O\n0.713402 0.713402 0.523672 O\n0.598126 0.106115 0.415910 O\n0.789796 0.288601 0.462461 O\n0.210204 0.711399 0.537539 O\n0.401874 0.893885 0.584090 O\n0.286598 0.286598 0.476328 O\n0.912570 0.912570 0.639436 O\n0.711399 0.210204 0.537539 O\n0.893885 0.401874 0.584090 O\n0.381235 0.867261 0.660985 O\n0.575910 0.068215 0.702870 O\n0.389949 0.389949 0.596020 O\n0.047693 0.047693 0.767713 O\n0.867261 0.381235 0.660985 O\n0.068215 0.575910 0.702870 O\n0.552892 0.075650 0.779497 O\n0.728466 0.229126 0.831736 O\n0.570745 0.570745 0.723433 O\n0.995041 0.995041 0.905791 O\n0.075650 0.552892 0.779497 O\n0.229126 0.728466 0.831736 O\n0.513460 0.006391 0.910068 O\n0.731995 0.731995 0.833907 O\n0.006391 0.513460 0.910068 O\n",
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"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
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"spacegroup": 12
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{
"id": "mp-1176397",
"created_at": "2022-09-04T14:39:25.909529Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n8.386164 0.000000 0.000000\n-2.032275 8.169449 0.000000\n-3.119983 -3.913335 8.882532\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.499857 0.982509 0.733976 Na\n0.749153 0.755233 0.745680 Na\n0.779902 0.752302 0.267719 Na\n0.577841 0.309861 0.090230 Na\n0.233292 0.250420 0.736864 Na\n0.007510 0.497424 0.746277 Na\n0.242002 0.241918 0.251091 Na\n0.491973 0.003611 0.257265 Na\n0.062409 0.811124 0.650188 Ni\n0.436489 0.689261 0.347846 Ni\n0.558660 0.309579 0.651074 Ni\n0.937838 0.194398 0.348174 Ni\n0.195625 0.946829 0.421449 P\n0.688465 0.439899 0.420159 P\n0.303203 0.555124 0.576929 P\n0.805409 0.054218 0.578660 P\n0.237141 0.986787 0.930651 C\n0.266725 0.518411 0.070351 C\n0.730166 0.482791 0.927997 C\n0.767054 0.012836 0.068244 C\n0.676926 0.926123 0.928280 O\n0.913026 0.972707 0.674734 O\n0.838083 0.585198 0.570067 O\n0.439417 0.685883 0.544207 O\n0.064445 0.819815 0.459608 O\n0.661536 0.906409 0.424844 O\n0.285380 0.847968 0.331879 O\n0.584808 0.520625 0.319536 O\n0.757538 0.320925 0.320667 O\n0.721397 0.969103 0.167959 O\n0.220922 0.472479 0.168017 O\n0.410057 0.663075 0.131539 O\n0.908639 0.156272 0.126159 O\n0.808265 0.568761 0.067591 O\n0.183921 0.430396 0.930098 O\n0.093850 0.842646 0.867816 O\n0.587439 0.335760 0.866959 O\n0.778814 0.527411 0.830069 O\n0.290912 0.038944 0.837761 O\n0.223464 0.663598 0.673074 O\n0.408377 0.474042 0.675324 O\n0.718051 0.154474 0.671223 O\n0.339731 0.094711 0.575860 O\n0.937418 0.189575 0.546492 O\n0.552155 0.312104 0.455171 O\n0.157764 0.407938 0.426212 O\n0.087793 0.027859 0.325880 O\n0.322210 0.073867 0.072472 O\n",
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"formula_full": "Na8 Ni4 P4 C4 O28",
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{
"id": "mp-1360721",
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"structure_string": "Ca4 As4 W4 O20\n1.0\n9.744582 0.000000 0.000000\n0.000000 6.022362 0.000000\n0.000000 0.082908 8.377958\nCa As W O\n4 4 4 20\ndirect\n0.115247 0.284483 0.670838 Ca\n0.615247 0.715517 0.329162 Ca\n0.893014 0.225404 0.153063 Ca\n0.393014 0.774596 0.846937 Ca\n0.955417 0.770931 0.371290 As\n0.455417 0.229069 0.628710 As\n0.046430 0.732066 0.880541 As\n0.546430 0.267934 0.119459 As\n0.756503 0.965685 0.743782 W\n0.256503 0.034315 0.256218 W\n0.243185 0.531120 0.240201 W\n0.743185 0.468880 0.759799 W\n0.741069 0.700018 0.585865 O\n0.241069 0.299982 0.414135 O\n0.258523 0.803262 0.084988 O\n0.758523 0.196738 0.915012 O\n0.817040 0.859697 0.252706 O\n0.317040 0.140303 0.747294 O\n0.185525 0.639669 0.765501 O\n0.685525 0.360331 0.234499 O\n0.037131 0.554071 0.238760 O\n0.537131 0.445929 0.761240 O\n0.962581 0.948196 0.744578 O\n0.462581 0.051804 0.255422 O\n0.056130 0.015836 0.309351 O\n0.556130 0.984164 0.690649 O\n0.941963 0.485615 0.824676 O\n0.441963 0.514385 0.175324 O\n0.787838 0.236436 0.599963 O\n0.287838 0.763564 0.400037 O\n0.202958 0.266317 0.095708 O\n0.702958 0.733683 0.904292 O\n",
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{
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"structure_string": "Sr2 Mg1 Re1 O6\n1.0\n0.000000 3.989876 3.989876\n3.989876 0.000000 3.989876\n3.989876 3.989876 0.000000\nSr Mg Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Re\n0.757609 0.242391 0.757609 O\n0.757609 0.242391 0.242391 O\n0.242391 0.757609 0.757609 O\n0.242391 0.757609 0.242391 O\n0.242391 0.242391 0.757609 O\n0.757609 0.757609 0.242391 O\n",
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{
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"structure_string": "Ba28 In8 Cu4 N14\n1.0\n9.450047 0.000000 0.000000\n0.000000 8.186066 0.000000\n-4.616502 0.000000 21.437767\nBa In Cu N\n28 8 4 14\ndirect\n0.251891 0.250991 0.392945 Ba\n0.251891 0.749009 0.392945 Ba\n0.748109 0.749009 0.607055 Ba\n0.748109 0.250991 0.607055 Ba\n0.075396 0.252394 0.191035 Ba\n0.075396 0.747606 0.191035 Ba\n0.924604 0.747606 0.808965 Ba\n0.924604 0.252394 0.808965 Ba\n0.659103 0.266073 0.414521 Ba\n0.659103 0.733927 0.414521 Ba\n0.340897 0.733927 0.585479 Ba\n0.340897 0.266073 0.585479 Ba\n0.327948 0.500000 0.092919 Ba\n0.672052 0.500000 0.907081 Ba\n0.248276 0.500000 0.916214 Ba\n0.751724 0.500000 0.083786 Ba\n0.415462 0.000000 0.288882 Ba\n0.584538 0.000000 0.711118 Ba\n0.330986 0.000000 0.091030 Ba\n0.669014 0.000000 0.908970 Ba\n0.247079 0.000000 0.912403 Ba\n0.752921 0.000000 0.087597 Ba\n0.888931 0.000000 0.307066 Ba\n0.111069 0.000000 0.692934 Ba\n0.000000 0.252494 0.000000 Ba\n0.000000 0.747506 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.364346 0.299359 0.780675 In\n0.364346 0.700641 0.780675 In\n0.635654 0.700641 0.219325 In\n0.635654 0.299359 0.219325 In\n0.438397 0.500000 0.281618 In\n0.561603 0.500000 0.718382 In\n0.858279 0.500000 0.308064 In\n0.141721 0.500000 0.691936 In\n0.500000 0.243917 0.000000 Cu\n0.500000 0.756083 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.302577 0.242595 0.002912 N\n0.302577 0.757405 0.002912 N\n0.697423 0.757405 0.997088 N\n0.697423 0.242595 0.997088 N\n0.297337 0.500000 0.494300 N\n0.702663 0.500000 0.505700 N\n0.046405 0.500000 0.102291 N\n0.953595 0.500000 0.897709 N\n0.472361 0.000000 0.412723 N\n0.527639 0.000000 0.587277 N\n0.145220 0.000000 0.299305 N\n0.854780 0.000000 0.700695 N\n0.052545 0.000000 0.114359 N\n0.947455 0.000000 0.885641 N\n",
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{
"id": "mp-504545",
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"structure_string": "Ba8 Mn4 O12\n1.0\n-5.959033 0.000000 0.000000\n-2.979516 -5.836981 0.000000\n-0.728541 0.000000 12.796994\nBa Mn O\n8 4 12\ndirect\n0.212629 0.585328 0.250428 Ba\n0.797957 0.414672 0.750428 Ba\n0.675949 0.594185 0.052356 Ba\n0.270134 0.405815 0.552356 Ba\n0.582631 0.786077 0.476740 Ba\n0.368708 0.213923 0.976740 Ba\n0.898457 0.204032 0.327008 Ba\n0.102489 0.795968 0.827008 Ba\n0.964228 0.996038 0.066450 Mn\n0.960267 0.003962 0.566450 Mn\n0.521064 0.988797 0.238551 Mn\n0.509861 0.011203 0.738551 Mn\n0.369820 0.192731 0.366178 O\n0.562550 0.807269 0.866178 O\n0.092222 0.659276 0.033780 O\n0.751497 0.340724 0.533780 O\n0.835388 0.798764 0.651666 O\n0.634152 0.201236 0.151666 O\n0.116664 0.797877 0.439134 O\n0.914541 0.202123 0.939134 O\n0.243928 0.984539 0.154253 O\n0.228467 0.015461 0.654253 O\n0.382459 0.348478 0.769754 O\n0.730937 0.651522 0.269754 O\n",
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{
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{
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"structure_string": "Li16 Mn8 F32\n1.0\n8.725112 0.000000 0.000000\n0.000000 7.239479 0.000000\n0.000000 0.602938 10.586616\nLi Mn F\n16 8 32\ndirect\n0.555673 0.824465 0.642615 Li\n0.060066 0.745786 0.867988 Li\n0.944327 0.824465 0.142615 Li\n0.439934 0.745786 0.367988 Li\n0.412635 0.710177 0.889170 Li\n0.887537 0.728800 0.625233 Li\n0.087365 0.710177 0.389170 Li\n0.612463 0.728800 0.125233 Li\n0.387537 0.271200 0.874767 Li\n0.912635 0.289823 0.610830 Li\n0.112463 0.271200 0.374767 Li\n0.587365 0.289823 0.110830 Li\n0.560066 0.254214 0.632012 Li\n0.055673 0.175535 0.857385 Li\n0.939934 0.254214 0.132012 Li\n0.444327 0.175535 0.357385 Li\n0.232005 0.995725 0.624503 Mn\n0.267995 0.995725 0.124503 Mn\n0.241847 0.539053 0.634488 Mn\n0.741847 0.460947 0.865512 Mn\n0.258153 0.539053 0.134488 Mn\n0.758153 0.460947 0.365512 Mn\n0.732005 0.004275 0.875497 Mn\n0.767995 0.004275 0.375497 Mn\n0.951765 0.959029 0.808676 F\n0.548235 0.959029 0.308676 F\n0.733867 0.888856 0.557085 F\n0.766133 0.888856 0.057085 F\n0.244553 0.753115 0.769311 F\n0.077406 0.806509 0.554687 F\n0.623205 0.746717 0.813867 F\n0.255447 0.753115 0.269311 F\n0.422594 0.806509 0.054687 F\n0.400841 0.731568 0.541609 F\n0.876795 0.746717 0.313867 F\n0.099159 0.731568 0.041609 F\n0.933712 0.583144 0.780809 F\n0.566288 0.583144 0.280809 F\n0.334405 0.482361 0.959992 F\n0.834405 0.517639 0.540008 F\n0.165595 0.482361 0.459992 F\n0.665595 0.517639 0.040008 F\n0.433712 0.416856 0.719191 F\n0.066288 0.416856 0.219191 F\n0.900841 0.268432 0.958391 F\n0.123205 0.253283 0.686133 F\n0.599159 0.268432 0.458391 F\n0.577406 0.193491 0.945313 F\n0.744553 0.246885 0.730689 F\n0.376795 0.253283 0.186133 F\n0.922594 0.193491 0.445313 F\n0.755447 0.246885 0.230689 F\n0.233867 0.111144 0.942915 F\n0.266133 0.111144 0.442915 F\n0.451765 0.040971 0.691324 F\n0.048235 0.040971 0.191324 F\n",
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{
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"formula_full": "Li4 Ni1 Sn3 P4 O16",
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{
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"structure_string": "Ba3 Li1 As2 O8\n1.0\n5.743624 0.185997 6.500067\n2.585992 5.131906 6.500067\n0.291332 0.185997 8.669211\nBa Li As O\n3 1 2 8\ndirect\n0.787262 0.787262 0.787262 Ba\n0.220952 0.220952 0.220952 Ba\n0.986628 0.986628 0.986628 Ba\n0.101585 0.101585 0.101585 Li\n0.596035 0.596035 0.596035 As\n0.403520 0.403520 0.403520 As\n0.667848 0.667848 0.667848 O\n0.322961 0.322961 0.322961 O\n0.729564 0.729564 0.251113 O\n0.729564 0.251113 0.729564 O\n0.251113 0.729564 0.729564 O\n0.276638 0.758025 0.276638 O\n0.276638 0.276638 0.758025 O\n0.758025 0.276638 0.276638 O\n",
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]
}