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{
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{
"id": "mp-1179752",
"created_at": "2022-09-04T14:42:13.280181Z",
"structure_string": "Rb1 Cu3 Sn1 Se4\n1.0\n6.367838 0.000000 0.000000\n0.000000 6.367838 0.000000\n0.000000 0.000000 6.367838\nRb Cu Sn Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.225304 0.225304 0.225304 Se\n0.774696 0.774696 0.225304 Se\n0.225304 0.774696 0.774696 Se\n0.774696 0.225304 0.774696 Se\n",
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{
"id": "mp-554193",
"created_at": "2022-09-04T14:42:08.235786Z",
"structure_string": "Na8 Ga8 Te16 O48\n1.0\n7.921059 0.000000 0.000000\n0.000000 10.488277 0.000000\n0.000000 0.000000 13.591406\nNa Ga Te O\n8 8 16 48\ndirect\n0.326496 0.756535 0.857043 Na\n0.826496 0.243465 0.642957 Na\n0.673504 0.243465 0.142957 Na\n0.673504 0.743465 0.357043 Na\n0.826496 0.743465 0.857043 Na\n0.326496 0.256535 0.642957 Na\n0.173504 0.756535 0.357043 Na\n0.173504 0.256535 0.142957 Na\n0.694393 0.502445 0.019907 Ga\n0.305607 0.497555 0.980093 Ga\n0.805607 0.002445 0.980093 Ga\n0.305607 0.997555 0.519907 Ga\n0.694393 0.002445 0.480093 Ga\n0.194393 0.497555 0.480093 Ga\n0.805607 0.502445 0.519907 Ga\n0.194393 0.997555 0.019907 Ga\n0.450445 0.711446 0.574390 Te\n0.079877 0.010056 0.767386 Te\n0.920123 0.489944 0.267386 Te\n0.579877 0.989944 0.732614 Te\n0.420123 0.510056 0.232614 Te\n0.579877 0.489944 0.767386 Te\n0.049555 0.211446 0.425610 Te\n0.049555 0.711446 0.074390 Te\n0.920123 0.989944 0.232614 Te\n0.950445 0.788554 0.574390 Te\n0.079877 0.510056 0.732614 Te\n0.450445 0.211446 0.925610 Te\n0.549555 0.288554 0.425610 Te\n0.420123 0.010056 0.267386 Te\n0.549555 0.788554 0.074390 Te\n0.950445 0.288554 0.925610 Te\n0.131787 0.124273 0.541354 O\n0.569861 0.310827 0.766379 O\n0.498338 0.872195 0.507959 O\n0.262470 0.480533 0.127100 O\n0.819105 0.160851 0.451957 O\n0.870741 0.973004 0.836709 O\n0.737530 0.519467 0.872900 O\n0.762470 0.519467 0.372900 O\n0.870741 0.473004 0.663291 O\n0.368213 0.124273 0.041354 O\n0.131787 0.624273 0.958646 O\n0.930139 0.810827 0.233621 O\n0.631787 0.375727 0.541354 O\n0.819105 0.660851 0.048043 O\n0.680895 0.660851 0.548043 O\n0.319105 0.339149 0.451957 O\n0.680895 0.160851 0.951957 O\n0.868213 0.375727 0.041354 O\n0.001662 0.872195 0.007959 O\n0.368213 0.624273 0.458646 O\n0.180895 0.839149 0.548043 O\n0.370741 0.526996 0.836709 O\n0.129259 0.026996 0.163291 O\n0.998338 0.127805 0.992041 O\n0.237530 0.980533 0.872900 O\n0.631787 0.875727 0.958646 O\n0.498338 0.372195 0.992041 O\n0.262470 0.980533 0.372900 O\n0.319105 0.839149 0.048043 O\n0.930139 0.310827 0.266379 O\n0.569861 0.810827 0.733621 O\n0.430139 0.689173 0.233621 O\n0.237530 0.480533 0.627100 O\n0.998338 0.627805 0.507959 O\n0.370741 0.026996 0.663291 O\n0.629259 0.473004 0.163291 O\n0.501662 0.627805 0.007959 O\n0.069861 0.189173 0.766379 O\n0.001662 0.372195 0.492041 O\n0.737530 0.019467 0.627100 O\n0.501662 0.127805 0.492041 O\n0.069861 0.689173 0.733621 O\n0.129259 0.526996 0.336709 O\n0.868213 0.875727 0.458646 O\n0.629259 0.973004 0.336709 O\n0.430139 0.189173 0.266379 O\n0.762470 0.019467 0.127100 O\n0.180895 0.339149 0.951957 O\n",
"nsites": 80,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Ga-Na-O-Te",
"density": 5.222535701730629,
"density_atomic": 0.07084973077223831,
"volume": 1129.1503740102723,
"volume_molar": 8.499878114370633,
"formula_full": "Na8 Ga8 Te16 O48",
"formula_reduced": "NaGa(TeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -467.00934492,
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{
"id": "mp-1201069",
"created_at": "2022-09-04T14:42:08.237149Z",
"structure_string": "Cs8 Cu8 P8 Se24\n1.0\n13.502061 0.000000 0.000000\n0.000000 10.212815 0.000000\n0.000000 2.708207 10.690203\nCs Cu P Se\n8 8 8 24\ndirect\n0.320218 0.388596 0.116726 Cs\n0.820218 0.611404 0.383274 Cs\n0.679782 0.611404 0.883274 Cs\n0.179782 0.388596 0.616726 Cs\n0.153441 0.867398 0.160250 Cs\n0.653441 0.132602 0.339750 Cs\n0.846559 0.132602 0.839750 Cs\n0.346559 0.867398 0.660250 Cs\n0.453141 0.454380 0.404363 Cu\n0.953141 0.545620 0.095637 Cu\n0.546859 0.545620 0.595637 Cu\n0.046859 0.454380 0.904363 Cu\n0.402756 0.980044 0.039224 Cu\n0.902756 0.019956 0.460776 Cu\n0.597244 0.019956 0.960776 Cu\n0.097244 0.980044 0.539224 Cu\n0.040313 0.782669 0.832121 P\n0.540313 0.217331 0.667879 P\n0.959687 0.217331 0.167879 P\n0.459687 0.782669 0.332121 P\n0.462934 0.280212 0.831869 P\n0.962934 0.719788 0.668131 P\n0.537066 0.719788 0.168131 P\n0.037066 0.280212 0.331869 P\n0.162643 0.635076 0.887047 Se\n0.662643 0.364924 0.612953 Se\n0.837357 0.364924 0.112953 Se\n0.337357 0.635076 0.387047 Se\n0.172297 0.154374 0.379938 Se\n0.672297 0.845626 0.120062 Se\n0.827703 0.845626 0.620062 Se\n0.327703 0.154374 0.879938 Se\n0.408674 0.992899 0.253103 Se\n0.908674 0.007101 0.246897 Se\n0.591326 0.007101 0.746897 Se\n0.091326 0.992899 0.753103 Se\n0.072115 0.226204 0.019723 Se\n0.572115 0.773796 0.480277 Se\n0.927885 0.773796 0.980277 Se\n0.427885 0.226204 0.519723 Se\n0.573884 0.244879 0.983794 Se\n0.073884 0.755121 0.516206 Se\n0.426116 0.755121 0.016206 Se\n0.926116 0.244879 0.483794 Se\n0.577676 0.505030 0.245115 Se\n0.077676 0.494970 0.254885 Se\n0.422324 0.494970 0.754885 Se\n0.922324 0.505030 0.745115 Se\n",
"nsites": 48,
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"elements": [
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"P",
"Se"
],
"chemical_system": "Cs-Cu-P-Se",
"density": 4.1841877350692025,
"density_atomic": 0.03256190121653958,
"volume": 1474.1153988766093,
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"formula_full": "Cs8 Cu8 P8 Se24",
"formula_reduced": "CsCuPSe3",
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"spacegroup": 14
},
{
"id": "mp-1225852",
"created_at": "2022-09-04T14:42:09.866376Z",
"structure_string": "Dy4 Ga4 Se12\n1.0\n3.934719 0.000000 0.000000\n0.000000 7.923808 0.000000\n0.000000 0.000000 16.254568\nDy Ga Se\n4 4 12\ndirect\n0.250000 0.762173 0.455637 Dy\n0.250000 0.262173 0.044363 Dy\n0.750000 0.237827 0.544363 Dy\n0.750000 0.737827 0.955637 Dy\n0.250000 0.249455 0.820177 Ga\n0.250000 0.749455 0.679823 Ga\n0.750000 0.750545 0.179823 Ga\n0.750000 0.250545 0.320177 Ga\n0.250000 0.003576 0.592396 Se\n0.250000 0.503576 0.907604 Se\n0.750000 0.996424 0.407604 Se\n0.750000 0.496424 0.092396 Se\n0.250000 0.232770 0.227597 Se\n0.250000 0.732770 0.272403 Se\n0.750000 0.767230 0.772403 Se\n0.750000 0.267230 0.727597 Se\n0.250000 0.391374 0.429462 Se\n0.250000 0.891374 0.070538 Se\n0.750000 0.608626 0.570538 Se\n0.750000 0.108626 0.929462 Se\n",
"nsites": 20,
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],
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"formula_full": "Dy4 Ga4 Se12",
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{
"id": "mp-21622",
"created_at": "2022-09-04T14:42:16.347536Z",
"structure_string": "Na24 In8 As16\n1.0\n7.603701 0.000000 0.000000\n0.000000 9.802042 0.000000\n0.000000 0.785495 15.871838\nNa In As\n24 8 16\ndirect\n0.151322 0.873869 0.703026 Na\n0.651322 0.126131 0.796974 Na\n0.848678 0.126131 0.296974 Na\n0.348678 0.873869 0.203026 Na\n0.488872 0.560669 0.105343 Na\n0.988872 0.439331 0.394657 Na\n0.511128 0.439331 0.894657 Na\n0.011128 0.560669 0.605343 Na\n0.968155 0.187596 0.648805 Na\n0.468155 0.812404 0.851195 Na\n0.031845 0.812404 0.351195 Na\n0.531845 0.187596 0.148805 Na\n0.847355 0.383221 0.046740 Na\n0.347355 0.616779 0.453260 Na\n0.152645 0.616779 0.953260 Na\n0.652645 0.383221 0.546740 Na\n0.973900 0.933226 0.894543 Na\n0.473900 0.066774 0.605457 Na\n0.026100 0.066774 0.105457 Na\n0.526100 0.933226 0.394543 Na\n0.008320 0.320964 0.862055 Na\n0.508320 0.679036 0.637945 Na\n0.991680 0.679036 0.137945 Na\n0.491680 0.320964 0.362055 Na\n0.640361 0.874791 0.041454 In\n0.140361 0.125209 0.458546 In\n0.359639 0.125209 0.958546 In\n0.859639 0.874791 0.541454 In\n0.653783 0.637844 0.290489 In\n0.153783 0.362156 0.209511 In\n0.346217 0.362156 0.709511 In\n0.846217 0.637844 0.790489 In\n0.221864 0.871699 0.522997 As\n0.721864 0.128301 0.977003 As\n0.778136 0.128301 0.477003 As\n0.278136 0.871699 0.022997 As\n0.710385 0.406556 0.726009 As\n0.210385 0.593444 0.773991 As\n0.289615 0.593444 0.273991 As\n0.789615 0.406556 0.226009 As\n0.762967 0.651225 0.960118 As\n0.262967 0.348775 0.539882 As\n0.237033 0.348775 0.039882 As\n0.737033 0.651225 0.460118 As\n0.758029 0.877830 0.707214 As\n0.258029 0.122170 0.792786 As\n0.241971 0.122170 0.292786 As\n0.741971 0.877830 0.207214 As\n",
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{
"id": "mp-540948",
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"structure_string": "Zn2 Ni2 P8 O24\n1.0\n4.183295 5.934069 0.000000\n-4.183295 5.934069 0.000000\n0.000000 4.771733 8.807610\nZn Ni P O\n2 2 8 24\ndirect\n0.950208 0.049792 0.250000 Zn\n0.049792 0.950208 0.750000 Zn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.312888 0.296142 0.196878 P\n0.703858 0.687112 0.303122 P\n0.687112 0.703858 0.803122 P\n0.296142 0.312888 0.696878 P\n0.728469 0.254414 0.977643 P\n0.745586 0.271531 0.522357 P\n0.271531 0.745586 0.022357 P\n0.254414 0.728469 0.477643 P\n0.317967 0.533110 0.151686 O\n0.466890 0.682033 0.348314 O\n0.682033 0.466890 0.848314 O\n0.533110 0.317967 0.651686 O\n0.502386 0.211208 0.068030 O\n0.788792 0.497614 0.431970 O\n0.497614 0.788792 0.931970 O\n0.211208 0.502386 0.568030 O\n0.341760 0.192255 0.349203 O\n0.807745 0.658240 0.150797 O\n0.658240 0.807745 0.650797 O\n0.192255 0.341760 0.849203 O\n0.121530 0.286760 0.173794 O\n0.713240 0.878470 0.326206 O\n0.878470 0.713240 0.826206 O\n0.286760 0.121530 0.673794 O\n0.808560 0.293813 0.081939 O\n0.706187 0.191440 0.418061 O\n0.191440 0.706187 0.918061 O\n0.293813 0.808560 0.581939 O\n0.847421 0.089355 0.906337 O\n0.910645 0.152579 0.593663 O\n0.152579 0.910645 0.093663 O\n0.089355 0.847421 0.406337 O\n",
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"formula_full": "Zn2 Ni2 P8 O24",
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{
"id": "mp-1291754",
"created_at": "2022-09-04T14:42:16.077937Z",
"structure_string": "Li4 Mn2 Co6 O16\n1.0\n2.967309 5.143857 0.001259\n-2.902799 1.678821 4.966931\n5.642694 -3.259612 4.838743\nLi Mn Co O\n4 2 6 16\ndirect\n0.994278 0.000933 0.499612 Li\n0.505231 0.498689 0.000701 Li\n0.504041 0.001129 0.499553 Li\n0.996240 0.498907 0.000121 Li\n0.505500 0.500187 0.500155 Mn\n0.992712 0.999559 0.000059 Mn\n0.497849 0.999145 0.999632 Co\n0.001280 0.500738 0.500354 Co\n0.250433 0.749243 0.250038 Co\n0.750212 0.250202 0.750030 Co\n0.750299 0.749603 0.250004 Co\n0.250583 0.250869 0.750032 Co\n0.517811 0.963275 0.235310 O\n0.981597 0.463517 0.735483 O\n0.518686 0.037671 0.763855 O\n0.982971 0.535935 0.264845 O\n0.982904 0.035083 0.761006 O\n0.515524 0.534074 0.261678 O\n0.984680 0.966013 0.238271 O\n0.516999 0.465835 0.739574 O\n0.737860 0.271809 0.515450 O\n0.233770 0.774552 0.010617 O\n0.266423 0.274688 0.512548 O\n0.762575 0.768096 0.017104 O\n0.737186 0.730125 0.482753 O\n0.233954 0.225557 0.987213 O\n0.266385 0.725298 0.489669 O\n0.762019 0.229268 0.984334 O\n",
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"formula_full": "Li4 Mn2 Co6 O16",
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{
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{
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}