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{
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{
"id": "mp-1214176",
"created_at": "2022-09-04T14:43:13.792621Z",
"structure_string": "Ca8 B20 Cl4 O36\n1.0\n6.346291 0.000000 0.000000\n0.000000 11.276610 0.000000\n0.000000 0.000000 11.414669\nCa B Cl O\n8 20 4 36\ndirect\n0.149795 0.037030 0.746213 Ca\n0.149795 0.962970 0.253787 Ca\n0.649795 0.537030 0.753787 Ca\n0.649795 0.462970 0.246213 Ca\n0.317909 0.254775 0.467539 Ca\n0.317909 0.745225 0.532461 Ca\n0.817909 0.754775 0.032461 Ca\n0.817909 0.245225 0.967539 Ca\n0.314391 0.721305 0.194605 B\n0.314391 0.278695 0.805395 B\n0.814391 0.221305 0.305395 B\n0.814391 0.778695 0.694605 B\n0.356408 0.247974 0.026736 B\n0.356408 0.752026 0.973264 B\n0.856408 0.747974 0.473264 B\n0.856408 0.252026 0.526736 B\n0.191842 0.512495 0.236460 B\n0.191842 0.487505 0.763540 B\n0.691842 0.012495 0.263540 B\n0.691842 0.987505 0.736460 B\n0.455547 0.178897 0.226530 B\n0.455547 0.821103 0.773470 B\n0.955547 0.678897 0.273470 B\n0.955547 0.321103 0.726530 B\n0.128632 0.290516 0.193023 B\n0.128632 0.709484 0.806977 B\n0.628632 0.790516 0.306977 B\n0.628632 0.209484 0.693023 B\n0.997826 0.000000 0.000000 Cl\n0.497826 0.500000 0.500000 Cl\n0.234475 0.000000 0.500000 Cl\n0.734475 0.500000 0.000000 Cl\n0.512523 0.217754 0.106101 O\n0.512523 0.782246 0.893899 O\n0.012523 0.717754 0.393899 O\n0.012523 0.282246 0.606101 O\n0.424686 0.756956 0.086595 O\n0.424686 0.243044 0.913405 O\n0.924686 0.256956 0.413405 O\n0.924686 0.743044 0.586595 O\n0.350675 0.592279 0.214506 O\n0.350675 0.407721 0.785494 O\n0.850675 0.092279 0.285494 O\n0.850675 0.907721 0.714506 O\n0.585137 0.245714 0.312962 O\n0.585137 0.754286 0.687038 O\n0.085137 0.745714 0.187038 O\n0.085137 0.254286 0.812962 O\n0.401754 0.205278 0.710274 O\n0.401754 0.794722 0.289726 O\n0.901754 0.705278 0.789726 O\n0.901754 0.294722 0.210274 O\n0.492063 0.048676 0.236116 O\n0.492063 0.951324 0.763884 O\n0.992063 0.548676 0.263884 O\n0.992063 0.451324 0.736116 O\n0.232606 0.190344 0.252305 O\n0.232606 0.809656 0.747695 O\n0.732606 0.690344 0.247695 O\n0.732606 0.309656 0.752305 O\n0.158260 0.280984 0.061971 O\n0.158260 0.719016 0.938029 O\n0.658260 0.780984 0.438029 O\n0.658260 0.219016 0.561971 O\n0.250372 0.396328 0.234967 O\n0.250372 0.603672 0.765033 O\n0.750372 0.896328 0.265033 O\n0.750372 0.103672 0.734967 O\n",
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"volume": 816.8867753396454,
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"formula_full": "Ca8 B20 Cl4 O36",
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"updated_at": "2021-11-28T01:36:03.732000Z",
"spacegroup": 34
},
{
"id": "mp-1246829",
"created_at": "2022-09-04T14:39:24.599034Z",
"structure_string": "Zn28 Sn4 N24\n1.0\n10.848300 0.000000 0.000000\n0.000000 6.035762 0.000000\n0.000000 0.000000 12.475794\nZn Sn N\n28 4 24\ndirect\n0.964989 0.766632 0.041589 Zn\n0.535011 0.733368 0.541589 Zn\n0.464989 0.733368 0.958411 Zn\n0.035011 0.766632 0.458411 Zn\n0.035011 0.233368 0.958411 Zn\n0.464989 0.266632 0.458411 Zn\n0.535011 0.266632 0.041589 Zn\n0.964989 0.233368 0.541589 Zn\n0.242520 0.652126 0.653472 Zn\n0.257480 0.847874 0.153472 Zn\n0.742520 0.847874 0.346528 Zn\n0.757480 0.652126 0.846528 Zn\n0.757480 0.347874 0.346528 Zn\n0.742520 0.152126 0.846528 Zn\n0.257480 0.152126 0.653472 Zn\n0.242520 0.347874 0.153472 Zn\n0.207280 0.635567 0.925964 Zn\n0.292720 0.864433 0.425964 Zn\n0.707280 0.864433 0.074036 Zn\n0.792720 0.635567 0.574036 Zn\n0.792720 0.364433 0.074036 Zn\n0.707280 0.135567 0.574036 Zn\n0.292720 0.135567 0.925964 Zn\n0.207280 0.364433 0.425964 Zn\n0.000000 0.409581 0.750000 Zn\n0.500000 0.090419 0.250000 Zn\n0.000000 0.590419 0.250000 Zn\n0.500000 0.909581 0.750000 Zn\n0.000000 0.898737 0.750000 Sn\n0.500000 0.601263 0.250000 Sn\n0.000000 0.101263 0.250000 Sn\n0.500000 0.398738 0.750000 Sn\n0.133123 0.655450 0.781764 N\n0.366877 0.844550 0.281764 N\n0.633123 0.844550 0.218236 N\n0.866877 0.655450 0.718236 N\n0.866877 0.344550 0.218236 N\n0.633123 0.155450 0.718236 N\n0.366877 0.155450 0.781764 N\n0.133123 0.344550 0.281764 N\n0.183466 0.649416 0.504326 N\n0.316534 0.850584 0.004326 N\n0.683466 0.850584 0.495674 N\n0.816534 0.649416 0.995674 N\n0.816534 0.350584 0.495674 N\n0.683466 0.149416 0.995674 N\n0.316534 0.149416 0.504326 N\n0.183466 0.350584 0.004326 N\n0.427093 0.649456 0.650755 N\n0.072907 0.850544 0.150755 N\n0.927093 0.850544 0.349245 N\n0.572907 0.649456 0.849245 N\n0.572907 0.350544 0.349245 N\n0.927093 0.149456 0.849245 N\n0.072907 0.149456 0.650755 N\n0.427093 0.350544 0.150755 N\n",
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"elements": [
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"volume": 816.8870067238673,
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"formula_full": "Zn28 Sn4 N24",
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{
"id": "mp-1246641",
"created_at": "2022-09-04T14:44:22.112283Z",
"structure_string": "Li16 Ru16 N32\n1.0\n5.324669 0.000000 0.000000\n0.000000 10.389181 0.000000\n0.000000 0.000000 14.766932\nLi Ru N\n16 16 32\ndirect\n0.316874 0.990000 0.436282 Li\n0.816874 0.510000 0.563718 Li\n0.683126 0.490000 0.063718 Li\n0.183126 0.010000 0.936282 Li\n0.683126 0.010000 0.563718 Li\n0.183126 0.490000 0.436282 Li\n0.316874 0.510000 0.936282 Li\n0.816874 0.990000 0.063718 Li\n0.150229 0.278551 0.296453 Li\n0.650229 0.221449 0.703547 Li\n0.849771 0.778551 0.203547 Li\n0.349771 0.721449 0.796453 Li\n0.849771 0.721449 0.703547 Li\n0.349771 0.778551 0.296453 Li\n0.150229 0.221449 0.796453 Li\n0.650229 0.278551 0.203547 Li\n0.792994 0.021306 0.311178 Ru\n0.292994 0.478694 0.688822 Ru\n0.207006 0.521306 0.188822 Ru\n0.707006 0.978694 0.811178 Ru\n0.207006 0.978694 0.688822 Ru\n0.707006 0.521306 0.311178 Ru\n0.792994 0.478694 0.811178 Ru\n0.292994 0.021306 0.188822 Ru\n0.703358 0.278555 0.434294 Ru\n0.203358 0.221445 0.565706 Ru\n0.296642 0.778555 0.065706 Ru\n0.796642 0.721445 0.934294 Ru\n0.296642 0.721445 0.565706 Ru\n0.796642 0.778555 0.434294 Ru\n0.703358 0.221445 0.934294 Ru\n0.203358 0.278555 0.065706 Ru\n0.973980 0.334522 0.508741 N\n0.473980 0.165478 0.491259 N\n0.026020 0.834522 0.991259 N\n0.526020 0.665478 0.008741 N\n0.026020 0.665478 0.491259 N\n0.526020 0.834522 0.508741 N\n0.973980 0.165478 0.008741 N\n0.473980 0.334522 0.991259 N\n0.536119 0.430269 0.402166 N\n0.036119 0.069731 0.597834 N\n0.463881 0.930269 0.097834 N\n0.963881 0.569731 0.902166 N\n0.463881 0.569731 0.597834 N\n0.963881 0.930269 0.402166 N\n0.536119 0.069731 0.902166 N\n0.036119 0.430269 0.097834 N\n0.800421 0.201431 0.321817 N\n0.300421 0.298569 0.678183 N\n0.199579 0.701431 0.178183 N\n0.699579 0.798569 0.821817 N\n0.199579 0.798569 0.678183 N\n0.699579 0.701431 0.321817 N\n0.800421 0.298569 0.821817 N\n0.300421 0.201431 0.178183 N\n0.547542 0.473187 0.202003 N\n0.047542 0.026813 0.797997 N\n0.452458 0.973187 0.297997 N\n0.952458 0.526813 0.702003 N\n0.452458 0.526813 0.797997 N\n0.952458 0.973187 0.202003 N\n0.547542 0.026813 0.702003 N\n0.047542 0.473187 0.297997 N\n",
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"elements": [
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],
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"volume": 816.891173051316,
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"formula_full": "Li16 Ru16 N32",
"formula_reduced": "LiRuN2",
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{
"id": "mp-1196528",
"created_at": "2022-09-04T14:44:21.832414Z",
"structure_string": "Ce8 Sb16 Ir12\n1.0\n4.568106 0.000000 0.000000\n0.000000 10.966699 0.000000\n0.000000 0.000000 16.306349\nCe Sb Ir\n8 16 12\ndirect\n0.250000 0.745091 0.505158 Ce\n0.250000 0.754909 0.005158 Ce\n0.750000 0.254909 0.494842 Ce\n0.750000 0.245091 0.994842 Ce\n0.250000 0.588778 0.750343 Ce\n0.250000 0.911222 0.250343 Ce\n0.750000 0.411222 0.249657 Ce\n0.750000 0.088779 0.749657 Ce\n0.250000 0.274306 0.650313 Sb\n0.250000 0.225694 0.150313 Sb\n0.750000 0.725694 0.349687 Sb\n0.750000 0.774306 0.849687 Sb\n0.250000 0.888008 0.711694 Sb\n0.250000 0.611992 0.211694 Sb\n0.750000 0.111992 0.288306 Sb\n0.750000 0.388008 0.788306 Sb\n0.250000 0.062885 0.893941 Sb\n0.250000 0.437115 0.393941 Sb\n0.750000 0.937115 0.106059 Sb\n0.750000 0.562885 0.606059 Sb\n0.250000 0.446265 0.932010 Sb\n0.250000 0.053735 0.432010 Sb\n0.750000 0.553735 0.067990 Sb\n0.750000 0.946265 0.567990 Sb\n0.250000 0.467696 0.556242 Ir\n0.250000 0.032304 0.056242 Ir\n0.750000 0.532304 0.443758 Ir\n0.750000 0.967696 0.943758 Ir\n0.250000 0.055942 0.592805 Ir\n0.250000 0.444058 0.092805 Ir\n0.750000 0.944058 0.407195 Ir\n0.750000 0.555942 0.907195 Ir\n0.250000 0.274328 0.816633 Ir\n0.250000 0.225672 0.316633 Ir\n0.750000 0.725672 0.183367 Ir\n0.750000 0.774328 0.683367 Ir\n",
"nsites": 36,
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],
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"volume": 816.899875213327,
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"formula_full": "Ce8 Sb16 Ir12",
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"spacegroup": 62
},
{
"id": "mp-674465",
"created_at": "2022-09-04T14:41:08.755407Z",
"structure_string": "K8 Sr4 Cl16\n1.0\n13.154631 0.000000 0.000000\n0.000000 8.075945 0.000000\n0.000000 2.775998 7.689721\nK Sr Cl\n8 4 16\ndirect\n0.944626 0.309376 0.822732 K\n0.439943 0.820408 0.302639 K\n0.810390 0.942650 0.427568 K\n0.627312 0.257249 0.996695 K\n0.560057 0.820408 0.802639 K\n0.189610 0.942650 0.927568 K\n0.055374 0.309376 0.322732 K\n0.372688 0.257249 0.496695 K\n0.307159 0.421583 0.949597 Sr\n0.692841 0.421583 0.449597 Sr\n0.123130 0.745863 0.486624 Sr\n0.876870 0.745863 0.986624 Sr\n0.757442 0.617937 0.752396 Cl\n0.692858 0.778506 0.183239 Cl\n0.239207 0.110745 0.252102 Cl\n0.581909 0.099491 0.420902 Cl\n0.179492 0.349389 0.684696 Cl\n0.517061 0.502038 0.614601 Cl\n0.820508 0.349389 0.184696 Cl\n0.067400 0.571550 0.941472 Cl\n0.482939 0.502038 0.114601 Cl\n0.932600 0.571550 0.441472 Cl\n0.993737 0.973216 0.136137 Cl\n0.307142 0.778506 0.683239 Cl\n0.006263 0.973216 0.636137 Cl\n0.760793 0.110745 0.752102 Cl\n0.418091 0.099491 0.920902 Cl\n0.242558 0.617937 0.252396 Cl\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "K8 Sr4 Cl16",
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"spacegroup": 7
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{
"id": "mp-15096",
"created_at": "2022-09-04T14:40:21.228822Z",
"structure_string": "Sr4 Mo20 O32\n1.0\n9.548277 0.000000 0.000000\n0.000000 8.409403 0.000000\n0.000000 3.653743 10.174020\nSr Mo O\n4 20 32\ndirect\n0.478011 0.716085 0.532096 Sr\n0.978011 0.283915 0.967904 Sr\n0.521989 0.283915 0.467904 Sr\n0.021989 0.716085 0.032096 Sr\n0.366685 0.589716 0.190823 Mo\n0.860737 0.792527 0.727474 Mo\n0.639263 0.792527 0.227474 Mo\n0.139263 0.207473 0.272526 Mo\n0.370143 0.805604 0.864932 Mo\n0.870143 0.194396 0.635068 Mo\n0.629857 0.194396 0.135068 Mo\n0.129857 0.805604 0.364932 Mo\n0.360737 0.207473 0.772526 Mo\n0.866685 0.410284 0.309177 Mo\n0.633315 0.410284 0.809177 Mo\n0.133315 0.589716 0.690823 Mo\n0.357033 0.395602 0.981344 Mo\n0.857033 0.604398 0.518656 Mo\n0.642967 0.604398 0.018656 Mo\n0.142967 0.395602 0.481344 Mo\n0.144569 0.992462 0.586864 Mo\n0.644569 0.007538 0.913136 Mo\n0.855431 0.007538 0.413136 Mo\n0.355431 0.992462 0.086864 Mo\n0.500908 0.589559 0.864220 O\n0.000908 0.410441 0.635780 O\n0.499092 0.410441 0.135780 O\n0.999092 0.589559 0.364220 O\n0.266746 0.374410 0.322713 O\n0.766746 0.625590 0.177287 O\n0.733254 0.625590 0.677287 O\n0.233254 0.374410 0.822713 O\n0.270636 0.788703 0.695431 O\n0.770636 0.211297 0.804569 O\n0.729364 0.211297 0.304569 O\n0.229364 0.788703 0.195431 O\n0.269520 0.194133 0.600205 O\n0.769520 0.805867 0.899795 O\n0.730480 0.805867 0.399795 O\n0.230480 0.194133 0.100205 O\n0.241735 0.603528 0.509920 O\n0.741735 0.396472 0.990080 O\n0.758265 0.396472 0.490080 O\n0.258265 0.603528 0.009920 O\n0.496320 0.023360 0.759454 O\n0.996320 0.976640 0.740546 O\n0.503680 0.976640 0.240546 O\n0.003680 0.023360 0.259454 O\n0.989756 0.609150 0.836736 O\n0.489756 0.390850 0.663264 O\n0.010244 0.390850 0.163264 O\n0.510244 0.609150 0.336736 O\n0.244137 0.002162 0.406422 O\n0.755863 0.997838 0.593578 O\n0.744137 0.997838 0.093578 O\n0.255863 0.002162 0.906422 O\n",
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"elements": [
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"volume": 816.9260822017568,
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"formula_full": "Sr4 Mo20 O32",
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},
{
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"id": "mp-676167",
"created_at": "2022-09-04T14:45:26.057930Z",
"structure_string": "Tb14 Ti10 O41\n1.0\n3.658675 6.310339 0.000000\n-3.658675 6.310339 0.000000\n0.000000 0.224274 17.695344\nTb Ti O\n14 10 41\ndirect\n0.833900 0.833900 0.170414 Tb\n0.000994 0.000994 0.001695 Tb\n0.833979 0.335037 0.167240 Tb\n0.335037 0.833979 0.167240 Tb\n0.498369 0.498369 0.500429 Tb\n0.661789 0.661789 0.331668 Tb\n0.516660 0.002271 0.491219 Tb\n0.002271 0.516660 0.491219 Tb\n0.311380 0.311380 0.657972 Tb\n0.168413 0.677330 0.834032 Tb\n0.849889 0.849889 0.665311 Tb\n0.677330 0.168413 0.834032 Tb\n0.677567 0.677567 0.854208 Tb\n0.162010 0.162010 0.826065 Tb\n0.014277 0.493858 0.003936 Ti\n0.493858 0.014277 0.003936 Ti\n0.497199 0.497199 0.001598 Ti\n0.169204 0.668780 0.332153 Ti\n0.998042 0.998042 0.502140 Ti\n0.335650 0.335650 0.169207 Ti\n0.167393 0.167393 0.333474 Ti\n0.668780 0.169204 0.332153 Ti\n0.822040 0.352933 0.669457 Ti\n0.352933 0.822040 0.669457 Ti\n0.792199 0.792199 0.010076 O\n0.602621 0.198822 0.222708 O\n0.793213 0.417873 0.014823 O\n0.000833 0.000833 0.126620 O\n0.198822 0.602621 0.222708 O\n0.469702 0.469702 0.351321 O\n0.474774 0.474774 0.112541 O\n0.222001 0.849795 0.568051 O\n0.269546 0.865011 0.303679 O\n0.199893 0.199893 0.224358 O\n0.417873 0.793213 0.014823 O\n0.478647 0.049224 0.113742 O\n0.467546 0.058614 0.357760 O\n0.665669 0.665669 0.207595 O\n0.865011 0.269546 0.303679 O\n0.661054 0.661054 0.456070 O\n0.849795 0.222001 0.568051 O\n0.128073 0.128073 0.694780 O\n0.130044 0.130044 0.442200 O\n0.948683 0.508465 0.629980 O\n0.032966 0.479227 0.884927 O\n0.848162 0.848162 0.536396 O\n0.863617 0.863617 0.304760 O\n0.049224 0.478647 0.113742 O\n0.058614 0.467546 0.357760 O\n0.154133 0.711815 0.439680 O\n0.195867 0.642054 0.707119 O\n0.329985 0.329985 0.537578 O\n0.508465 0.948683 0.629980 O\n0.479227 0.032966 0.884927 O\n0.829541 0.829541 0.790796 O\n0.623973 0.190509 0.989025 O\n0.711815 0.154133 0.439680 O\n0.554116 0.554116 0.628455 O\n0.499373 0.499373 0.887246 O\n0.642054 0.195867 0.707119 O\n0.817538 0.393249 0.775637 O\n0.008432 0.008432 0.876462 O\n0.190509 0.623973 0.989025 O\n0.393249 0.817538 0.775637 O\n0.190842 0.190842 0.996564 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Tb",
"Ti",
"O"
],
"chemical_system": "O-Tb-Ti",
"density": 6.827648893659312,
"density_atomic": 0.07955140009540565,
"volume": 817.0817851357208,
"volume_molar": 7.570125419260593,
"formula_full": "Tb14 Ti10 O41",
"formula_reduced": "Tb14Ti10O41",
"formula_anonymous": "A10B14C41",
"energy": -589.9472219200001,
"energy_per_atom": -9.07611110646154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.78022192,
"band_gap": 2.3958000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.515000Z",
"spacegroup": 8
}
]
}