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{
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{
"id": "mp-1193598",
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"structure_string": "Rb2 Na2 U2 Si4 O18\n1.0\n7.459087 0.000000 0.000000\n0.748860 7.902726 0.000000\n2.159146 1.485027 7.824283\nRb Na U Si O\n2 2 2 4 18\ndirect\n0.897616 0.551226 0.791331 Rb\n0.102384 0.448774 0.208669 Rb\n0.614916 0.190877 0.243911 Na\n0.385084 0.809123 0.756089 Na\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.787846 0.860847 0.438124 Si\n0.212154 0.139153 0.561876 Si\n0.212244 0.858811 0.348991 Si\n0.787756 0.141189 0.651009 Si\n0.689553 0.454713 0.314176 O\n0.310447 0.545287 0.685824 O\n0.926369 0.229062 0.021044 O\n0.073631 0.770938 0.978956 O\n0.649694 0.311063 0.672441 O\n0.350306 0.688937 0.327559 O\n0.781313 0.921130 0.239900 O\n0.218687 0.078870 0.760100 O\n0.649049 0.710063 0.548562 O\n0.350951 0.289937 0.451438 O\n0.999989 0.790513 0.454549 O\n0.000011 0.209487 0.545451 O\n0.279808 0.966394 0.473418 O\n0.720192 0.033606 0.526582 O\n0.807284 0.011576 0.826911 O\n0.192716 0.988424 0.173089 O\n0.563975 0.744706 0.971715 O\n0.436025 0.255294 0.028285 O\n",
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{
"id": "mp-1173217",
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"structure_string": "Sr8 Fe6 O20\n1.0\n9.233603 -0.460022 5.908280\n5.863754 4.900986 1.051946\n-2.112151 0.557747 8.680026\nSr Fe O\n8 6 20\ndirect\n0.135907 0.108261 0.233179 Sr\n0.156007 0.585457 0.221772 Sr\n0.621523 0.132665 0.222809 Sr\n0.343993 0.414543 0.778228 Sr\n0.629672 0.626891 0.234049 Sr\n0.364093 0.891739 0.766821 Sr\n0.870328 0.373109 0.765951 Sr\n0.878477 0.867335 0.777191 Sr\n0.994485 0.006705 0.009572 Fe\n0.505515 0.993295 0.990428 Fe\n0.499023 0.502263 0.000602 Fe\n0.774205 0.174775 0.500632 Fe\n0.000977 0.497737 0.999398 Fe\n0.725795 0.825225 0.499368 Fe\n0.959533 0.125274 0.500754 O\n0.995945 0.246448 0.010846 O\n0.378290 0.126465 0.224189 O\n0.103772 0.402413 0.766717 O\n0.252740 0.746526 0.013575 O\n0.247260 0.253474 0.986425 O\n0.396228 0.597587 0.233283 O\n0.121710 0.873535 0.775811 O\n0.597352 0.176433 0.499623 O\n0.504055 0.753552 0.989154 O\n0.515342 0.226053 0.970981 O\n0.833319 0.181788 0.271227 O\n0.604013 0.408495 0.724334 O\n0.540467 0.874726 0.499246 O\n0.755131 0.743579 0.017078 O\n0.744869 0.256421 0.982922 O\n0.895987 0.591505 0.275666 O\n0.666681 0.818212 0.728773 O\n0.984658 0.773947 0.029019 O\n0.902648 0.823567 0.500377 O\n",
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"volume_molar": 8.719805211236613,
"formula_full": "Sr8 Fe6 O20",
"formula_reduced": "Sr4Fe3O10",
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"energy": -240.61717391,
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},
{
"id": "mp-1179737",
"created_at": "2022-09-04T14:43:33.778401Z",
"structure_string": "Rb2 Zn2 P4 O18\n1.0\n7.231898 0.000000 0.000000\n-1.466245 -7.570434 0.000000\n-3.141784 0.176183 -7.310531\nRb Zn P O\n2 2 4 18\ndirect\n0.779855 0.161715 0.286256 Rb\n0.220145 0.838285 0.713744 Rb\n0.246603 0.266056 0.038621 Zn\n0.753397 0.733944 0.961379 Zn\n0.546325 0.614140 0.247003 P\n0.453675 0.385860 0.752997 P\n0.180379 0.899892 0.213397 P\n0.819621 0.100108 0.786603 P\n0.357281 0.469049 0.217942 O\n0.642719 0.530951 0.782058 O\n0.950722 0.236113 0.943485 O\n0.049278 0.763887 0.056515 O\n0.455350 0.300407 0.931376 O\n0.544650 0.699593 0.068624 O\n0.323589 0.040949 0.157075 O\n0.676411 0.959051 0.842925 O\n0.754411 0.562314 0.358151 O\n0.245589 0.437686 0.641849 O\n0.540654 0.770282 0.380980 O\n0.459346 0.229718 0.619020 O\n0.343638 0.786130 0.383926 O\n0.656362 0.213870 0.616074 O\n0.071665 0.954313 0.322074 O\n0.928335 0.045687 0.677926 O\n0.165140 0.511104 0.361419 O\n0.834860 0.488896 0.638581 O\n",
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{
"id": "mp-754029",
"created_at": "2022-09-04T14:43:33.837951Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.142098 0.000000 0.000000\n-0.899730 5.091210 0.000000\n-0.002749 -1.768505 5.739888\nLi V Cr O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.498321 0.003389 0.755038 Li\n0.000000 0.000000 0.500000 Li\n0.501679 0.996611 0.244962 Li\n0.750206 0.500586 0.624619 V\n0.249794 0.499414 0.375381 V\n0.249596 0.498917 0.876728 Cr\n0.750404 0.501083 0.123272 Cr\n0.879778 0.272280 0.821991 O\n0.622854 0.723907 0.931133 O\n0.374848 0.273954 0.568928 O\n0.120495 0.728400 0.688752 O\n0.879505 0.271600 0.311248 O\n0.625152 0.726046 0.431072 O\n0.377146 0.276093 0.068867 O\n0.120222 0.727720 0.178009 O\n",
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"elements": [
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],
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"density_atomic": 0.10647685233396993,
"volume": 150.26740225016425,
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"formula_full": "Li4 V2 Cr2 O8",
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"energy": -123.81405253,
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},
{
"id": "mp-570148",
"created_at": "2022-09-04T14:43:33.391918Z",
"structure_string": "Y11 Ni60 C6\n1.0\n-6.231504 6.231504 6.231504\n6.231504 -6.231504 6.231504\n6.231504 6.231504 -6.231504\nY Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.336869 Y\n0.000000 0.336869 0.000000 Y\n0.336869 0.000000 0.000000 Y\n0.663131 0.663131 0.663131 Y\n0.000000 0.000000 0.663131 Y\n0.000000 0.663131 0.000000 Y\n0.663131 0.000000 0.000000 Y\n0.336869 0.336869 0.336869 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.766285 0.418264 Ni\n0.233715 0.233715 0.651978 Ni\n0.766285 0.000000 0.418264 Ni\n0.000000 0.418264 0.766285 Ni\n0.766285 0.418264 0.000000 Ni\n0.233715 0.651978 0.233715 Ni\n0.651978 0.233715 0.233715 Ni\n0.418264 0.766285 0.000000 Ni\n0.418264 0.000000 0.766285 Ni\n0.348022 0.581736 0.581736 Ni\n0.581736 0.581736 0.348022 Ni\n0.581736 0.348022 0.581736 Ni\n0.000000 0.233715 0.581736 Ni\n0.766285 0.766285 0.348022 Ni\n0.233715 0.000000 0.581736 Ni\n0.000000 0.581736 0.233715 Ni\n0.233715 0.581736 0.000000 Ni\n0.766285 0.348022 0.766285 Ni\n0.348022 0.766285 0.766285 Ni\n0.581736 0.233715 0.000000 Ni\n0.581736 0.000000 0.233715 Ni\n0.651978 0.418264 0.418264 Ni\n0.418264 0.418264 0.651978 Ni\n0.418264 0.651978 0.418264 Ni\n0.146923 0.321857 0.468780 Ni\n0.678143 0.825066 0.146923 Ni\n0.174934 0.853077 0.321857 Ni\n0.853077 0.174934 0.321857 Ni\n0.321857 0.146923 0.468780 Ni\n0.825066 0.678143 0.146923 Ni\n0.853077 0.321857 0.174934 Ni\n0.321857 0.468780 0.146923 Ni\n0.825066 0.146923 0.678143 Ni\n0.146923 0.468780 0.321857 Ni\n0.678143 0.146923 0.825066 Ni\n0.174934 0.321857 0.853077 Ni\n0.146923 0.678143 0.825066 Ni\n0.321857 0.174934 0.853077 Ni\n0.468780 0.146923 0.321857 Ni\n0.146923 0.825066 0.678143 Ni\n0.321857 0.853077 0.174934 Ni\n0.468780 0.321857 0.146923 Ni\n0.853077 0.678143 0.531220 Ni\n0.678143 0.531220 0.853077 Ni\n0.531220 0.853077 0.678143 Ni\n0.853077 0.531220 0.678143 Ni\n0.678143 0.853077 0.531220 Ni\n0.531220 0.678143 0.853077 Ni\n0.858487 0.858487 0.000000 Ni\n0.141513 0.000000 0.141513 Ni\n0.000000 0.141513 0.141513 Ni\n0.141513 0.141513 0.000000 Ni\n0.858487 0.000000 0.858487 Ni\n0.000000 0.858487 0.858487 Ni\n0.750000 0.250000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.711572 0.711572 0.000000 C\n0.288428 0.000000 0.288428 C\n0.000000 0.288428 0.288428 C\n0.288428 0.288428 0.000000 C\n0.711572 0.000000 0.711572 C\n0.000000 0.711572 0.711572 C\n",
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{
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"structure_string": "Cs2 Lu7 C1 Cl18\n1.0\n9.567467 -4.970505 0.000000\n9.567467 4.970505 0.000000\n6.985184 0.000000 8.212768\nCs Lu C Cl\n2 7 1 18\ndirect\n0.222204 0.222204 0.222204 Cs\n0.777796 0.777796 0.777796 Cs\n0.223710 0.822597 0.108247 Lu\n0.822597 0.108247 0.223710 Lu\n0.177403 0.891753 0.776290 Lu\n0.776290 0.177403 0.891753 Lu\n0.500000 0.500000 0.500000 Lu\n0.891753 0.776290 0.177403 Lu\n0.108247 0.223710 0.822597 Lu\n0.000000 0.000000 0.000000 C\n0.870391 0.421959 0.715249 Cl\n0.643117 0.216443 0.474743 Cl\n0.656461 0.946978 0.067170 Cl\n0.053022 0.932830 0.343539 Cl\n0.474743 0.643117 0.216443 Cl\n0.715249 0.870391 0.421959 Cl\n0.578041 0.284751 0.129609 Cl\n0.783557 0.525257 0.356883 Cl\n0.067170 0.656461 0.946978 Cl\n0.421959 0.715249 0.870391 Cl\n0.284751 0.129609 0.578041 Cl\n0.129609 0.578041 0.284751 Cl\n0.932830 0.343539 0.053022 Cl\n0.356883 0.783557 0.525257 Cl\n0.216443 0.474743 0.643117 Cl\n0.525257 0.356883 0.783557 Cl\n0.343539 0.053022 0.932830 Cl\n0.946978 0.067170 0.656461 Cl\n",
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"formula_full": "Cs2 Lu7 C1 Cl18",
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{
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"structure_string": "Li1 Y1 Hg2\n1.0\n0.000000 3.562814 3.562814\n3.562814 0.000000 3.562814\n3.562814 3.562814 0.000000\nLi Y Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1274766",
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"structure_string": "Sr8 Fe4 Sn4 O24\n1.0\n-4.061620 4.038795 4.041025\n-4.063761 -4.041593 -4.040387\n4.059280 -8.058034 8.060137\nSr Fe Sn O\n8 4 4 24\ndirect\n0.500419 0.500449 0.000793 Sr\n0.748569 0.748530 0.499127 Sr\n0.000394 0.000334 0.000829 Sr\n0.250624 0.250611 0.499175 Sr\n0.874987 0.374957 0.249931 Sr\n0.125043 0.625135 0.750095 Sr\n0.374918 0.874946 0.249908 Sr\n0.625044 0.125005 0.750084 Sr\n0.374846 0.374850 0.249629 Fe\n0.625113 0.625128 0.750329 Fe\n0.874937 0.874886 0.249756 Fe\n0.125203 0.125359 0.750391 Fe\n0.499891 0.999951 0.999897 Sn\n0.750170 0.249930 0.500113 Sn\n0.000008 0.499960 0.999911 Sn\n0.249929 0.750180 0.500112 Sn\n0.749999 0.249919 0.999910 O\n0.000040 0.500025 0.500063 O\n0.249926 0.749988 0.999899 O\n0.500042 0.000020 0.500071 O\n0.618371 0.618339 0.250191 O\n0.868091 0.868068 0.749753 O\n0.131872 0.131876 0.250258 O\n0.381653 0.381684 0.749788 O\n0.558540 0.314205 0.372883 O\n0.808288 0.563730 0.872016 O\n0.059568 0.813652 0.372979 O\n0.310178 0.063363 0.873354 O\n0.690121 0.936564 0.126731 O\n0.940280 0.186382 0.626960 O\n0.191610 0.436056 0.127779 O\n0.441491 0.685885 0.627239 O\n0.436064 0.191666 0.127803 O\n0.685863 0.441492 0.627241 O\n0.936551 0.690098 0.126719 O\n0.186336 0.940325 0.627002 O\n0.813678 0.059512 0.372998 O\n0.063347 0.310152 0.873376 O\n0.314241 0.558505 0.372882 O\n0.563755 0.808282 0.872025 O\n",
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{
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{
"id": "mp-4804",
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"structure_string": "Li8 Te2 O10\n1.0\n5.070823 0.003857 -1.075122\n-1.446172 4.799686 -1.589498\n-0.019579 0.011245 7.858293\nLi Te O\n8 2 10\ndirect\n0.421863 0.801220 0.317263 Li\n0.578137 0.198780 0.682737 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.226120 0.392475 0.887352 Li\n0.773880 0.607525 0.112648 Li\n0.295302 0.615321 0.604211 Li\n0.704698 0.384679 0.395789 Li\n0.890973 0.790295 0.788440 Te\n0.109027 0.209705 0.211560 Te\n0.576169 0.609841 0.846936 O\n0.423831 0.390159 0.153064 O\n0.050889 0.558300 0.329271 O\n0.949111 0.441700 0.670729 O\n0.132547 0.832134 0.044571 O\n0.867453 0.167866 0.955429 O\n0.217868 0.990634 0.750446 O\n0.782132 0.009366 0.249554 O\n0.336315 0.180721 0.426685 O\n0.663685 0.819279 0.573315 O\n",
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}