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{
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{
"id": "mp-1074189",
"created_at": "2022-09-04T14:41:21.070583Z",
"structure_string": "Mg8 Si14\n1.0\n4.026183 0.000000 0.000000\n0.122499 6.901177 0.000000\n1.627639 1.406144 15.052990\nMg Si\n8 14\ndirect\n0.135045 0.354610 0.914043 Mg\n0.315664 0.815622 0.514922 Mg\n0.886078 0.685181 0.358443 Mg\n0.756586 0.966283 0.654334 Mg\n0.192125 0.946958 0.831020 Mg\n0.484473 0.274946 0.096094 Mg\n0.846671 0.145477 0.432367 Mg\n0.790262 0.492459 0.579618 Mg\n0.665292 0.746950 0.944668 Si\n0.638095 0.094966 0.938814 Si\n0.142548 0.628225 0.021386 Si\n0.967905 0.734472 0.163905 Si\n0.288555 0.188358 0.560189 Si\n0.346735 0.460918 0.450025 Si\n0.452722 0.916856 0.185658 Si\n0.703365 0.255130 0.790757 Si\n0.240867 0.668845 0.699688 Si\n0.918356 0.397021 0.221230 Si\n0.392167 0.974040 0.339728 Si\n0.701431 0.621211 0.798890 Si\n0.238548 0.306374 0.701167 Si\n0.389249 0.325127 0.306642 Si\n",
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{
"id": "mp-1217433",
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"structure_string": "Tb1 U1 Te4\n1.0\n-2.108212 3.052075 7.093578\n2.108212 -3.052075 7.093578\n2.108212 3.052075 -7.093578\nTb U Te\n1 1 4\ndirect\n0.138664 0.138664 0.000000 Tb\n0.862975 0.862975 0.000000 U\n0.705995 0.205995 0.500000 Te\n0.297567 0.797567 0.500000 Te\n0.749464 0.497400 0.252065 Te\n0.245335 0.497400 0.747935 Te\n",
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},
{
"id": "mp-1233773",
"created_at": "2022-09-04T14:41:21.243672Z",
"structure_string": "Mg1 Fe4 Si2 Sn7 O16\n1.0\n6.953197 -0.011827 0.050493\n-3.486842 6.020460 -0.044826\n0.058211 -0.024893 10.634596\nMg Fe Si Sn O\n1 4 2 7 16\ndirect\n0.251253 0.752426 0.035476 Mg\n0.501282 0.004680 0.500681 Fe\n0.008251 0.992533 0.001252 Fe\n0.995268 0.498322 0.500709 Fe\n0.498496 0.501028 0.505932 Fe\n0.342444 0.659984 0.261671 Si\n0.660123 0.337550 0.737621 Si\n0.156476 0.329159 0.804642 Sn\n0.997318 0.002107 0.500709 Sn\n0.150495 0.846363 0.786315 Sn\n0.670772 0.842285 0.804843 Sn\n0.328808 0.168625 0.206426 Sn\n0.844258 0.157714 0.195391 Sn\n0.832259 0.670862 0.206437 Sn\n0.464818 0.899317 0.186317 O\n0.469917 0.529520 0.215833 O\n0.322763 0.675817 0.865004 O\n0.528739 0.079443 0.786876 O\n0.102192 0.539895 0.187372 O\n0.845305 0.155846 0.397626 O\n0.919078 0.469179 0.785602 O\n0.151995 0.320484 0.599733 O\n0.529236 0.469423 0.782290 O\n0.661589 0.334080 0.580738 O\n0.843501 0.684212 0.405668 O\n0.674099 0.326348 0.191216 O\n0.314055 0.156509 0.405545 O\n0.334713 0.670462 0.414295 O\n0.160448 0.837539 0.590488 O\n0.680790 0.847546 0.600153 O\n",
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"elements": [
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"density": 5.193167000056769,
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"volume": 444.7199496266394,
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"formula_full": "Mg1 Fe4 Si2 Sn7 O16",
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{
"id": "mp-1305526",
"created_at": "2022-09-04T14:41:21.254790Z",
"structure_string": "Li4 V10 O20\n1.0\n5.179512 -0.068397 0.314315\n1.841492 6.699062 7.116078\n-1.099762 -3.223993 7.660136\nLi V O\n4 10 20\ndirect\n0.730950 0.466538 0.928135 Li\n0.246029 0.974939 0.424444 Li\n0.769034 0.033430 0.571951 Li\n0.253787 0.525067 0.075543 Li\n0.249947 0.749945 0.250170 V\n0.750032 0.249977 0.750013 V\n0.778238 0.348518 0.337524 V\n0.289252 0.849790 0.833819 V\n0.721607 0.151077 0.162578 V\n0.211071 0.650488 0.666055 V\n0.264439 0.429768 0.467827 V\n0.768290 0.922500 0.967285 V\n0.235353 0.070349 0.032078 V\n0.731983 0.577371 0.532795 V\n0.012654 0.036784 0.825229 O\n0.518790 0.547729 0.327080 O\n0.487355 0.463285 0.674680 O\n0.981194 0.952287 0.172924 O\n0.923816 0.142729 0.361141 O\n0.413085 0.642304 0.865318 O\n0.576219 0.357088 0.138890 O\n0.086906 0.857842 0.634664 O\n0.949592 0.373544 0.579726 O\n0.461589 0.856216 0.070879 O\n0.550409 0.126460 0.920286 O\n0.038403 0.643862 0.429086 O\n0.931845 0.245146 0.973021 O\n0.456355 0.745333 0.476079 O\n0.568019 0.254888 0.526950 O\n0.043688 0.754710 0.023940 O\n0.049406 0.426927 0.264320 O\n0.563675 0.923837 0.759816 O\n0.450350 0.073016 0.235729 O\n0.936639 0.576257 0.740026 O\n",
"nsites": 34,
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"elements": [
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"V",
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"formula_full": "Li4 V10 O20",
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"energy": -280.88175721,
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{
"id": "mp-1205092",
"created_at": "2022-09-04T14:41:21.259321Z",
"structure_string": "S24 N8\n1.0\n7.813462 0.000000 0.000000\n0.000000 8.614562 0.000000\n0.000000 0.000000 13.263217\nS N\n24 8\ndirect\n0.259285 0.641878 0.136827 S\n0.240715 0.141878 0.363173 S\n0.740715 0.358122 0.636827 S\n0.759285 0.858122 0.863173 S\n0.740715 0.358122 0.863173 S\n0.759285 0.858122 0.636827 S\n0.259285 0.641878 0.363173 S\n0.240715 0.141878 0.136827 S\n0.010137 0.719688 0.109767 S\n0.489863 0.219688 0.390233 S\n0.989863 0.280312 0.609767 S\n0.510137 0.780312 0.890233 S\n0.989863 0.280312 0.890233 S\n0.510137 0.780312 0.609767 S\n0.010137 0.719688 0.390233 S\n0.489863 0.219688 0.109767 S\n0.831809 0.543104 0.137182 S\n0.668191 0.043104 0.362818 S\n0.168191 0.456896 0.637182 S\n0.331809 0.956896 0.862818 S\n0.168191 0.456896 0.862818 S\n0.331809 0.956896 0.637182 S\n0.831809 0.543104 0.362818 S\n0.668191 0.043104 0.137182 S\n0.326833 0.674057 0.250000 N\n0.173167 0.174057 0.250000 N\n0.673167 0.325943 0.750000 N\n0.826833 0.825943 0.750000 N\n0.755465 0.543723 0.250000 N\n0.744535 0.043723 0.250000 N\n0.244535 0.456277 0.750000 N\n0.255465 0.956277 0.750000 N\n",
"nsites": 32,
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"volume": 892.7412054055851,
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"formula_full": "S24 N8",
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{
"id": "mp-684609",
"created_at": "2022-09-04T14:41:21.275682Z",
"structure_string": "H1 Cl1\n1.0\n-2.125369 2.171904 2.874181\n2.125369 -2.171904 2.874181\n2.125369 2.171904 -2.874181\nH Cl\n1 1\ndirect\n0.313476 0.000000 0.313476 H\n0.018524 0.000000 0.018524 Cl\n",
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{
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"structure_string": "Y2 C2 Br2\n1.0\n4.575828 0.000000 0.000000\n0.000000 5.015189 0.000000\n0.000000 0.000000 5.385092\nY C Br\n2 2 2\ndirect\n0.000000 0.000000 0.123484 Y\n0.500000 0.500000 0.876516 Y\n0.000000 0.500000 0.048890 C\n0.500000 0.000000 0.951110 C\n0.000000 0.500000 0.474534 Br\n0.500000 0.000000 0.525466 Br\n",
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{
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"structure_string": "Fe10 O9 F11\n1.0\n3.211458 -3.540530 0.000000\n3.211458 3.540530 0.000000\n0.000000 0.000000 15.417042\nFe O F\n10 9 11\ndirect\n0.994685 0.994685 0.698064 Fe\n0.000021 0.000021 0.899748 Fe\n0.000021 0.000021 0.100252 Fe\n0.994685 0.994685 0.301936 Fe\n0.023873 0.023873 0.500000 Fe\n0.499394 0.499394 0.802242 Fe\n0.499394 0.499394 0.197758 Fe\n0.500204 0.500204 0.000000 Fe\n0.488574 0.488574 0.393630 Fe\n0.488574 0.488574 0.606370 Fe\n0.293966 0.293966 0.703085 O\n0.299309 0.299309 0.900664 O\n0.299309 0.299309 0.099336 O\n0.293966 0.293966 0.296915 O\n0.327400 0.327400 0.500000 O\n0.697590 0.697590 0.700604 O\n0.700188 0.700188 0.900375 O\n0.700188 0.700188 0.099625 O\n0.697590 0.697590 0.299396 O\n0.805298 0.190040 0.800158 F\n0.807026 0.192806 0.000000 F\n0.805298 0.190040 0.199842 F\n0.798365 0.201657 0.395608 F\n0.798365 0.201657 0.604392 F\n0.710521 0.710521 0.500000 F\n0.190040 0.805298 0.800158 F\n0.190040 0.805298 0.199842 F\n0.192806 0.807026 0.000000 F\n0.201657 0.798365 0.604392 F\n0.201657 0.798365 0.395608 F\n",
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{
"id": "mp-1185776",
"created_at": "2022-09-04T14:41:21.627261Z",
"structure_string": "Mg2 Ir2 O5\n1.0\n3.453390 0.000000 0.000000\n0.000000 3.453390 0.000000\n0.000000 0.000000 8.522629\nMg Ir O\n2 2 5\ndirect\n0.000000 0.000000 0.255694 Mg\n0.000000 0.000000 0.744306 Mg\n0.500000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.137962 O\n0.000000 0.500000 0.862038 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.137962 O\n0.500000 0.000000 0.862038 O\n",
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"formula_full": "Mg2 Ir2 O5",
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{
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"structure_string": "Cs1 Th1\n1.0\n1.868717 1.078904 7.492625\n-1.868717 1.078904 7.492625\n0.000000 -2.157809 7.492625\nCs Th\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Th\n",
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{
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"structure_string": "Cr4 P12 O36\n1.0\n15.489920 0.000000 0.000000\n0.000000 6.325181 0.000000\n0.000000 2.324458 8.122406\nCr P O\n4 12 36\ndirect\n0.636814 0.118482 0.124641 Cr\n0.863186 0.118482 0.624641 Cr\n0.136814 0.881518 0.375359 Cr\n0.363186 0.881518 0.875359 Cr\n0.955875 0.150771 0.278175 P\n0.387421 0.412419 0.790661 P\n0.612579 0.587581 0.209339 P\n0.160857 0.792252 0.015848 P\n0.660857 0.207748 0.484152 P\n0.112579 0.412419 0.290661 P\n0.339143 0.792252 0.515848 P\n0.887421 0.587581 0.709339 P\n0.455875 0.849229 0.221825 P\n0.544125 0.150771 0.778175 P\n0.044125 0.849229 0.721825 P\n0.839143 0.207748 0.984152 P\n0.387816 0.564246 0.899153 O\n0.074721 0.836331 0.904994 O\n0.925279 0.163669 0.095006 O\n0.379037 0.826090 0.119663 O\n0.651689 0.465425 0.387705 O\n0.574721 0.163669 0.595006 O\n0.840452 0.801201 0.645791 O\n0.340452 0.198799 0.854209 O\n0.848311 0.465425 0.887705 O\n0.346801 0.932460 0.632467 O\n0.010887 0.947950 0.337083 O\n0.879037 0.173910 0.380337 O\n0.262662 0.815720 0.405334 O\n0.014088 0.370094 0.244817 O\n0.989113 0.052050 0.662917 O\n0.659548 0.801201 0.145791 O\n0.612184 0.435754 0.100847 O\n0.159548 0.198799 0.354209 O\n0.514088 0.629906 0.255183 O\n0.846801 0.067540 0.867533 O\n0.762662 0.184280 0.094666 O\n0.737338 0.184280 0.594666 O\n0.112184 0.564246 0.399153 O\n0.489113 0.947950 0.837083 O\n0.510887 0.052050 0.162917 O\n0.237338 0.815720 0.905334 O\n0.151689 0.534575 0.112295 O\n0.120963 0.826090 0.619663 O\n0.425279 0.836331 0.404994 O\n0.985912 0.629906 0.755183 O\n0.348311 0.534575 0.612295 O\n0.153199 0.932460 0.132467 O\n0.620963 0.173910 0.880337 O\n0.485912 0.370094 0.744817 O\n0.887816 0.435754 0.600847 O\n0.653199 0.067540 0.367533 O\n",
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"elements": [
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"density_atomic": 0.06534261594515058,
"volume": 795.8052986989296,
"volume_molar": 9.21625293522846,
"formula_full": "Cr4 P12 O36",
"formula_reduced": "Cr(PO3)3",
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"band_gap": 3.0295,
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"updated_at": "2021-11-28T01:35:21.134000Z",
"spacegroup": 14
},
{
"id": "mp-1076512",
"created_at": "2022-09-04T14:41:21.635788Z",
"structure_string": "K5 Na3 Ta3 Nb5 O24\n1.0\n-8.052316 0.000000 0.000000\n0.000208 -8.052934 0.000000\n0.000233 0.000197 8.053724\nK Na Ta Nb O\n5 3 3 5 24\ndirect\n0.749952 0.749954 0.250130 K\n0.749951 0.749952 0.749871 K\n0.749948 0.250052 0.250126 K\n0.749946 0.250040 0.749869 K\n0.250061 0.250051 0.749868 K\n0.250005 0.749994 0.250014 Na\n0.250005 0.749994 0.749983 Na\n0.250005 0.250007 0.250015 Na\n0.000706 0.999765 0.000239 Ta\n0.499290 0.999757 0.000238 Ta\n0.000732 0.500236 0.000239 Ta\n0.000690 0.999773 0.499776 Nb\n0.499309 0.999773 0.499778 Nb\n0.499330 0.500221 0.000223 Nb\n0.000685 0.500229 0.499778 Nb\n0.499311 0.500228 0.499768 Nb\n0.001533 0.750084 0.000073 O\n0.498477 0.751074 0.000071 O\n0.001511 0.750009 0.499930 O\n0.498483 0.750082 0.499932 O\n0.000890 0.249915 0.000734 O\n0.499119 0.248914 0.000733 O\n0.000867 0.249992 0.499274 O\n0.499131 0.249916 0.499271 O\n0.001524 0.999929 0.248758 O\n0.498471 0.999931 0.248838 O\n0.000879 0.999265 0.751258 O\n0.499117 0.999263 0.751176 O\n0.001527 0.500070 0.248838 O\n0.498488 0.500067 0.249828 O\n0.000880 0.500735 0.751177 O\n0.499131 0.500729 0.750178 O\n0.750087 0.999921 0.000078 O\n0.249917 0.999277 0.000722 O\n0.750006 0.999930 0.499926 O\n0.249991 0.999287 0.499286 O\n0.751097 0.500075 0.000073 O\n0.248943 0.500720 0.000721 O\n0.750087 0.500071 0.499929 O\n0.249920 0.500718 0.499282 O\n",
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"density": 5.264911077946957,
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"volume_molar": 7.862535201228262,
"formula_full": "K5 Na3 Ta3 Nb5 O24",
"formula_reduced": "K5Na3Ta3Nb5O24",
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"updated_at": "2021-11-28T01:35:14.601000Z",
"spacegroup": 1
}
]
}