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{
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{
"id": "mp-1098328",
"created_at": "2022-09-04T14:43:56.055598Z",
"structure_string": "Rb1 Mg6 Sb1\n1.0\n3.092798 -8.646042 0.000000\n3.092798 8.646042 0.000000\n0.000000 0.000000 4.937446\nRb Mg Sb\n1 6 1\ndirect\n0.790286 0.209714 0.500000 Rb\n0.313887 0.175723 0.500000 Mg\n0.824277 0.686113 0.500000 Mg\n0.188864 0.290581 0.000000 Mg\n0.709419 0.811136 0.000000 Mg\n0.620677 0.379323 0.000000 Mg\n0.135386 0.864614 0.000000 Mg\n0.417213 0.582787 0.500000 Sb\n",
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"elements": [
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"Sb"
],
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"volume": 264.0591684096387,
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"formula_full": "Rb1 Mg6 Sb1",
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},
{
"id": "mp-557027",
"created_at": "2022-09-04T14:43:54.908617Z",
"structure_string": "Rb4 Be4 Si4 O14\n1.0\n5.199926 0.000000 0.000000\n0.000000 8.439101 0.000000\n0.000000 0.000000 9.013887\nRb Be Si O\n4 4 4 14\ndirect\n0.500000 0.000000 0.440972 Rb\n0.000000 0.000000 0.001739 Rb\n0.000000 0.500000 0.940972 Rb\n0.500000 0.500000 0.501739 Rb\n0.504516 0.240793 0.811976 Be\n0.995484 0.740793 0.311976 Be\n0.004516 0.259207 0.311976 Be\n0.495484 0.759207 0.811976 Be\n0.996296 0.803748 0.641918 Si\n0.003704 0.196252 0.641918 Si\n0.503704 0.303748 0.141918 Si\n0.496296 0.696252 0.141918 Si\n0.280992 0.747048 0.695063 O\n0.073680 0.264531 0.477801 O\n0.278754 0.746585 0.263152 O\n0.721246 0.253415 0.263152 O\n0.719008 0.252952 0.695063 O\n0.000000 0.000000 0.628270 O\n0.778754 0.753415 0.763152 O\n0.926320 0.735469 0.477801 O\n0.500000 0.500000 0.128270 O\n0.573680 0.235469 0.977801 O\n0.219008 0.247048 0.195063 O\n0.221246 0.246585 0.763152 O\n0.426320 0.764531 0.977801 O\n0.780992 0.752952 0.195063 O\n",
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"elements": [
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],
"chemical_system": "Be-O-Rb-Si",
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"density_atomic": 0.06573064452061358,
"volume": 395.55370542344554,
"volume_molar": 9.161846508459863,
"formula_full": "Rb4 Be4 Si4 O14",
"formula_reduced": "Rb2Be2Si2O7",
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"energy": -187.18607279,
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"updated_at": "2021-11-28T01:36:36.518000Z",
"spacegroup": 34
},
{
"id": "mp-709325",
"created_at": "2022-09-04T14:43:54.932444Z",
"structure_string": "Cu20 Si16 H8 O56\n1.0\n5.338749 0.000000 0.000000\n0.000000 10.508883 0.000000\n0.000000 0.000000 21.270360\nCu Si H O\n20 16 8 56\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.477578 0.316991 0.528495 Cu\n0.022422 0.816991 0.471505 Cu\n0.977578 0.683009 0.971505 Cu\n0.522422 0.183009 0.028495 Cu\n0.522422 0.683009 0.471505 Cu\n0.977578 0.183009 0.528495 Cu\n0.022422 0.316991 0.028495 Cu\n0.477578 0.816991 0.971505 Cu\n0.026321 0.252317 0.219951 Cu\n0.473679 0.752317 0.780049 Cu\n0.526321 0.747683 0.280049 Cu\n0.973679 0.247683 0.719951 Cu\n0.973679 0.747683 0.780049 Cu\n0.526321 0.247683 0.219951 Cu\n0.473679 0.252317 0.719951 Cu\n0.026321 0.752317 0.280049 Cu\n0.273771 0.555132 0.367052 Si\n0.226229 0.055132 0.632948 Si\n0.773771 0.444868 0.132948 Si\n0.726229 0.944868 0.867052 Si\n0.726229 0.444868 0.632948 Si\n0.773771 0.944868 0.367052 Si\n0.226229 0.555132 0.867052 Si\n0.273771 0.055132 0.132948 Si\n0.765471 0.400584 0.339516 Si\n0.734529 0.900584 0.660484 Si\n0.265471 0.599416 0.160484 Si\n0.234529 0.099416 0.839516 Si\n0.234529 0.599416 0.660484 Si\n0.265471 0.099416 0.339516 Si\n0.734529 0.400584 0.839516 Si\n0.765471 0.900584 0.160484 Si\n0.826902 0.758159 0.081554 H\n0.673098 0.258159 0.918446 H\n0.326902 0.241841 0.418446 H\n0.173098 0.741841 0.581554 H\n0.173098 0.241841 0.918446 H\n0.326902 0.741841 0.081554 H\n0.673098 0.758159 0.581554 H\n0.826902 0.258159 0.418446 H\n0.288278 0.548289 0.444150 O\n0.211722 0.048289 0.555850 O\n0.788278 0.451711 0.055850 O\n0.711722 0.951711 0.944150 O\n0.711722 0.451711 0.555850 O\n0.788278 0.951711 0.444150 O\n0.211722 0.548289 0.944150 O\n0.288278 0.048289 0.055850 O\n0.712259 0.327396 0.406783 O\n0.787741 0.827396 0.593217 O\n0.212259 0.672604 0.093217 O\n0.287741 0.172604 0.906783 O\n0.287741 0.672604 0.593217 O\n0.212259 0.172604 0.406783 O\n0.787741 0.327396 0.906783 O\n0.712259 0.827396 0.093217 O\n0.270365 0.704005 0.342865 O\n0.229635 0.204005 0.657135 O\n0.770365 0.295995 0.157135 O\n0.729635 0.795995 0.842865 O\n0.729635 0.295995 0.657135 O\n0.770365 0.795995 0.342865 O\n0.229635 0.704005 0.842865 O\n0.270365 0.204005 0.157135 O\n0.524020 0.494783 0.332858 O\n0.975980 0.994783 0.667142 O\n0.024020 0.505217 0.167142 O\n0.475980 0.005217 0.832858 O\n0.475980 0.505217 0.667142 O\n0.024020 0.005217 0.332858 O\n0.975980 0.494783 0.832858 O\n0.524020 0.994783 0.167142 O\n0.026075 0.481473 0.340471 O\n0.473925 0.981473 0.659529 O\n0.526075 0.518527 0.159529 O\n0.973925 0.018527 0.840471 O\n0.973925 0.518527 0.659529 O\n0.526075 0.018527 0.340471 O\n0.473925 0.481473 0.840471 O\n0.026075 0.981473 0.159529 O\n0.777270 0.302736 0.280485 O\n0.722730 0.802736 0.719515 O\n0.277270 0.697264 0.219515 O\n0.222730 0.197264 0.780485 O\n0.222730 0.697264 0.719515 O\n0.277270 0.197264 0.280485 O\n0.722730 0.302736 0.780485 O\n0.777270 0.802736 0.219515 O\n0.858663 0.661849 0.485346 O\n0.641337 0.161849 0.514654 O\n0.358663 0.338151 0.014654 O\n0.141337 0.838151 0.985346 O\n0.141337 0.338151 0.514654 O\n0.358663 0.838151 0.485346 O\n0.641337 0.661849 0.985346 O\n0.858663 0.161849 0.014654 O\n",
"nsites": 100,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Cu-H-O-Si",
"density": 3.6516962298153386,
"density_atomic": 0.08379712133470821,
"volume": 1193.3584162225948,
"volume_molar": 7.186572359623134,
"formula_full": "Cu20 Si16 H8 O56",
"formula_reduced": "Cu5Si4(HO7)2",
"formula_anonymous": "A2B4C5D14",
"energy": -670.76915983,
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"updated_at": "2021-11-28T01:36:22.544000Z",
"spacegroup": 61
},
{
"id": "mp-1222850",
"created_at": "2022-09-04T14:43:54.936098Z",
"structure_string": "La2 Sm2 Cr4 O12\n1.0\n5.501447 0.000000 0.000000\n0.000000 5.586570 0.000000\n0.000000 0.000000 7.830520\nLa Sm Cr O\n2 2 4 12\ndirect\n0.241684 0.462188 0.500000 La\n0.758316 0.962188 0.500000 La\n0.260703 0.551059 0.000000 Sm\n0.739297 0.051059 0.000000 Sm\n0.751054 0.500803 0.754054 Cr\n0.248946 0.000803 0.245946 Cr\n0.751054 0.500803 0.245946 Cr\n0.248946 0.000803 0.754054 Cr\n0.542850 0.792659 0.803306 O\n0.457150 0.292659 0.196694 O\n0.954585 0.205476 0.290181 O\n0.045415 0.705476 0.709819 O\n0.954585 0.205476 0.709819 O\n0.045415 0.705476 0.290181 O\n0.542850 0.792659 0.196694 O\n0.457150 0.292659 0.803306 O\n0.155045 0.971153 0.000000 O\n0.844955 0.471153 0.000000 O\n0.329230 0.017726 0.500000 O\n0.670770 0.517726 0.500000 O\n",
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"elements": [
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],
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"volume": 240.66491473772442,
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"formula_full": "La2 Sm2 Cr4 O12",
"formula_reduced": "LaSmCr2O6",
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"spacegroup": 26
},
{
"id": "mp-720312",
"created_at": "2022-09-04T14:43:54.941345Z",
"structure_string": "Na16 B40 H24 O80\n1.0\n6.625235 0.000000 0.000000\n0.000000 11.279410 0.000000\n0.000000 1.383524 21.030993\nNa B H O\n16 40 24 80\ndirect\n0.004350 0.939742 0.725357 Na\n0.504350 0.060258 0.774643 Na\n0.995650 0.060258 0.274643 Na\n0.495650 0.939742 0.225357 Na\n0.610791 0.561846 0.764787 Na\n0.110791 0.438154 0.735213 Na\n0.389209 0.438154 0.235213 Na\n0.889209 0.561846 0.264787 Na\n0.049607 0.845431 0.542438 Na\n0.549607 0.154569 0.957562 Na\n0.950393 0.154569 0.457562 Na\n0.450393 0.845431 0.042438 Na\n0.349929 0.529264 0.595952 Na\n0.849929 0.470736 0.904048 Na\n0.650071 0.470736 0.404048 Na\n0.150071 0.529264 0.095952 Na\n0.287562 0.741462 0.663460 B\n0.787562 0.258538 0.836540 B\n0.712438 0.258538 0.336540 B\n0.212438 0.741462 0.163460 B\n0.641799 0.797398 0.669241 B\n0.141799 0.202602 0.830759 B\n0.358201 0.202602 0.330759 B\n0.858201 0.797398 0.169241 B\n0.387659 0.957719 0.644960 B\n0.887659 0.042281 0.855040 B\n0.612341 0.042281 0.355040 B\n0.112341 0.957719 0.144960 B\n0.333705 0.110050 0.553756 B\n0.833705 0.889950 0.946244 B\n0.666295 0.889950 0.446244 B\n0.166295 0.110050 0.053756 B\n0.215488 0.160457 0.661087 B\n0.715488 0.839543 0.838913 B\n0.784512 0.839543 0.338913 B\n0.284512 0.160457 0.161087 B\n0.502599 0.296211 0.684833 B\n0.002599 0.703789 0.815167 B\n0.497401 0.703789 0.315167 B\n0.997401 0.296211 0.184833 B\n0.854012 0.238668 0.673220 B\n0.354012 0.761332 0.826780 B\n0.145988 0.761332 0.326780 B\n0.645988 0.238668 0.173220 B\n0.755337 0.451209 0.645946 B\n0.255337 0.548791 0.854054 B\n0.244663 0.548791 0.354054 B\n0.744663 0.451209 0.145946 B\n0.814119 0.577584 0.545559 B\n0.314119 0.422416 0.954441 B\n0.185881 0.422416 0.454441 B\n0.685881 0.577584 0.045559 B\n0.930073 0.653440 0.649233 B\n0.430073 0.346560 0.850767 B\n0.069927 0.346560 0.350767 B\n0.569927 0.653440 0.149233 B\n0.313317 0.638374 0.480238 H\n0.813317 0.361626 0.019762 H\n0.686683 0.361626 0.519762 H\n0.186683 0.638374 0.980238 H\n0.462150 0.729904 0.509707 H\n0.962150 0.270096 0.990293 H\n0.537850 0.270096 0.490293 H\n0.037850 0.729904 0.009707 H\n0.731568 0.026533 0.568553 H\n0.231568 0.973467 0.931447 H\n0.268432 0.973467 0.431447 H\n0.768432 0.026533 0.068553 H\n0.920865 0.069950 0.602168 H\n0.420865 0.930050 0.897832 H\n0.079135 0.930050 0.397832 H\n0.579135 0.069950 0.102168 H\n0.443230 0.094142 0.466350 H\n0.943230 0.905858 0.033650 H\n0.556770 0.905858 0.533650 H\n0.056770 0.094142 0.966350 H\n0.823613 0.668629 0.457899 H\n0.323613 0.331371 0.042101 H\n0.176387 0.331371 0.542101 H\n0.676387 0.668629 0.957899 H\n0.150560 0.650542 0.668008 O\n0.650560 0.349458 0.831992 O\n0.849440 0.349458 0.331992 O\n0.349440 0.650542 0.168008 O\n0.489838 0.708995 0.674993 O\n0.989838 0.291005 0.825007 O\n0.510162 0.291005 0.325007 O\n0.010162 0.708995 0.174993 O\n0.840021 0.766835 0.667341 O\n0.340021 0.233165 0.832659 O\n0.159979 0.233165 0.332659 O\n0.659979 0.766835 0.167341 O\n0.239163 0.856745 0.645518 O\n0.739163 0.143255 0.854482 O\n0.760837 0.143255 0.354482 O\n0.260837 0.856745 0.145518 O\n0.588294 0.915226 0.666265 O\n0.088294 0.084774 0.833735 O\n0.411706 0.084774 0.333735 O\n0.911706 0.915226 0.166265 O\n0.308920 0.048503 0.682894 O\n0.808920 0.951497 0.817106 O\n0.691080 0.951497 0.317106 O\n0.191080 0.048503 0.182894 O\n0.411834 0.001533 0.575626 O\n0.911834 0.998467 0.924374 O\n0.588166 0.998467 0.424374 O\n0.088166 0.001533 0.075626 O\n0.233685 0.184956 0.590490 O\n0.733685 0.815044 0.909510 O\n0.766315 0.815044 0.409510 O\n0.266315 0.184956 0.090490 O\n0.356285 0.148064 0.490025 O\n0.856285 0.851936 0.009975 O\n0.643715 0.851936 0.509975 O\n0.143715 0.148064 0.990025 O\n0.994368 0.149154 0.676927 O\n0.494368 0.850846 0.823073 O\n0.005632 0.850846 0.323073 O\n0.505632 0.149154 0.176927 O\n0.304167 0.264334 0.690780 O\n0.804167 0.735666 0.809220 O\n0.695833 0.735666 0.309220 O\n0.195833 0.264334 0.190780 O\n0.654490 0.209046 0.690532 O\n0.154490 0.790954 0.809468 O\n0.345510 0.790954 0.309468 O\n0.845510 0.209046 0.190532 O\n0.552597 0.414410 0.673226 O\n0.052597 0.585590 0.826774 O\n0.447403 0.585590 0.326774 O\n0.947403 0.414410 0.173226 O\n0.901650 0.352197 0.653124 O\n0.401650 0.647803 0.846876 O\n0.098350 0.647803 0.346876 O\n0.598350 0.352197 0.153124 O\n0.834103 0.549120 0.679402 O\n0.334103 0.450880 0.820598 O\n0.165897 0.450880 0.320598 O\n0.665897 0.549120 0.179402 O\n0.719081 0.480709 0.576291 O\n0.219081 0.519291 0.923709 O\n0.280919 0.519291 0.423709 O\n0.780919 0.480709 0.076291 O\n0.789267 0.591014 0.479949 O\n0.289267 0.408986 0.020051 O\n0.210733 0.408986 0.520051 O\n0.710733 0.591014 0.979949 O\n0.925680 0.654855 0.578205 O\n0.425680 0.345145 0.921795 O\n0.074320 0.345145 0.421795 O\n0.574320 0.654855 0.078205 O\n0.333272 0.687202 0.517064 O\n0.833272 0.312798 0.982936 O\n0.666728 0.312798 0.482936 O\n0.166728 0.687202 0.017064 O\n0.875965 0.039949 0.561562 O\n0.375965 0.960051 0.938438 O\n0.124035 0.960051 0.438438 O\n0.624035 0.039949 0.061562 O\n",
"nsites": 160,
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"volume": 1571.6196480364083,
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"formula_full": "Na16 B40 H24 O80",
"formula_reduced": "Na2B5H3O10",
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"updated_at": "2021-11-28T01:36:36.946000Z",
"spacegroup": 14
},
{
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