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{
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{
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{
"id": "mp-1096214",
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"structure_string": "Ca2 Mg1 Pb1\n1.0\n-6.482277 6.656142 9.405301\n6.482277 -6.656142 9.405301\n6.482277 6.656142 -9.405301\nCa Mg Pb\n2 1 1\ndirect\n0.000000 0.268108 0.268108 Ca\n0.000000 0.731892 0.731892 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Pb\n",
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"formula_full": "Ca2 Mg1 Pb1",
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{
"id": "mp-1080043",
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"structure_string": "K8\n1.0\n5.431928 0.000000 0.000000\n0.000000 10.817241 0.000000\n0.000000 0.000000 10.921951\nK\n8\ndirect\n0.250000 0.029858 0.838722 K\n0.250000 0.529858 0.661278 K\n0.750000 0.970142 0.161278 K\n0.750000 0.470142 0.338722 K\n0.250000 0.153668 0.432354 K\n0.250000 0.653668 0.067646 K\n0.750000 0.846332 0.567646 K\n0.750000 0.346332 0.932354 K\n",
"nsites": 8,
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"elements": [
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"formula_full": "K8",
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"spacegroup": 62
},
{
"id": "mp-1097074",
"created_at": "2022-09-04T14:46:42.829371Z",
"structure_string": "Li1 Ca1 Tl2\n1.0\n-5.939552 6.510142 9.535240\n5.939552 -6.510142 9.535240\n5.939552 6.510142 -9.535240\nLi Ca Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ca\n0.000000 0.228377 0.228377 Tl\n0.000000 0.771623 0.771623 Tl\n",
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{
"id": "mp-974635",
"created_at": "2022-09-04T14:44:21.282812Z",
"structure_string": "Rb6 Ca2\n1.0\n4.724719 -8.183454 0.000000\n4.724719 8.183454 0.000000\n0.000000 0.000000 7.672290\nRb Ca\n6 2\ndirect\n0.171847 0.343694 0.250000 Rb\n0.656306 0.828153 0.250000 Rb\n0.171847 0.828153 0.250000 Rb\n0.828153 0.656306 0.750000 Rb\n0.343694 0.171847 0.750000 Rb\n0.828153 0.171847 0.750000 Rb\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n",
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"spacegroup": 194
},
{
"id": "mp-807730",
"created_at": "2022-09-04T14:46:37.291610Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.778587 0.000000 0.000000\n-1.919355 9.081692 0.000000\n-1.947782 -4.627617 7.814343\nLi V P H O\n2 4 8 4 32\ndirect\n0.643850 0.171029 0.459246 Li\n0.856067 0.469756 0.658321 Li\n0.495774 0.770621 0.240263 V\n0.012515 0.006711 0.499985 V\n0.998065 0.499721 0.997653 V\n0.495516 0.242768 0.753516 V\n0.732004 0.100200 0.253098 P\n0.735039 0.598107 0.752017 P\n0.767444 0.204434 0.644261 P\n0.765407 0.706665 0.146409 P\n0.231934 0.794850 0.354490 P\n0.233942 0.302472 0.850775 P\n0.268412 0.898646 0.750080 P\n0.264104 0.417260 0.238336 P\n0.487205 0.748946 0.759397 H\n0.507731 0.252152 0.242309 H\n0.012637 0.522962 0.484248 H\n0.984010 0.975114 0.017274 H\n0.947943 0.824577 0.123932 O\n0.655440 0.775630 0.176603 O\n0.366757 0.152480 0.014039 O\n0.323405 0.615229 0.219680 O\n0.848120 0.819382 0.625944 O\n0.839820 0.315810 0.126006 O\n0.670036 0.901665 0.271828 O\n0.635288 0.343255 0.485986 O\n0.565842 0.781563 0.677047 O\n0.553153 0.273015 0.179597 O\n0.340852 0.744744 0.314907 O\n0.171672 0.133802 0.194294 O\n0.189992 0.635350 0.697299 O\n0.936271 0.344757 0.613491 O\n0.869692 0.409007 0.928007 O\n0.862279 0.898580 0.430574 O\n0.136923 0.092908 0.575170 O\n0.127679 0.598149 0.067904 O\n0.053523 0.669143 0.378547 O\n0.826862 0.865024 0.803147 O\n0.812181 0.368827 0.310769 O\n0.656769 0.258077 0.680923 O\n0.447202 0.721341 0.825419 O\n0.440992 0.241568 0.314385 O\n0.365027 0.655915 0.509764 O\n0.318787 0.097224 0.728257 O\n0.157981 0.676319 0.877826 O\n0.151160 0.204582 0.363754 O\n0.691364 0.402210 0.770852 O\n0.635857 0.842250 0.991547 O\n0.352024 0.237982 0.823129 O\n0.057452 0.180267 0.876676 O\n",
"nsites": 50,
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"elements": [
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],
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"formula_full": "Li2 V4 P8 H4 O32",
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{
"id": "mp-1202778",
"created_at": "2022-09-04T14:41:55.995020Z",
"structure_string": "K6 Cd32\n1.0\n9.492957 0.000000 0.000000\n0.000000 9.492957 0.000000\n0.000000 0.000000 11.572590\nK Cd\n6 32\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.162167 K\n0.500000 0.500000 0.837833 K\n0.000000 0.000000 0.337833 K\n0.000000 0.000000 0.662167 K\n0.155258 0.359825 0.687371 Cd\n0.844742 0.640175 0.687371 Cd\n0.844742 0.359825 0.312629 Cd\n0.155258 0.640175 0.312629 Cd\n0.344742 0.140175 0.812629 Cd\n0.655258 0.859825 0.812629 Cd\n0.655258 0.140175 0.187371 Cd\n0.344742 0.859825 0.187371 Cd\n0.359825 0.155258 0.312629 Cd\n0.640175 0.844742 0.312629 Cd\n0.359825 0.844742 0.687371 Cd\n0.640175 0.155258 0.687371 Cd\n0.140175 0.344742 0.187371 Cd\n0.859825 0.655258 0.187371 Cd\n0.140175 0.655258 0.812629 Cd\n0.859825 0.344742 0.812629 Cd\n0.648730 0.855025 0.562594 Cd\n0.351270 0.144975 0.562594 Cd\n0.351270 0.855025 0.437406 Cd\n0.648730 0.144975 0.437406 Cd\n0.851270 0.644975 0.937406 Cd\n0.148730 0.355025 0.937406 Cd\n0.148730 0.644975 0.062594 Cd\n0.851270 0.355025 0.062594 Cd\n0.855025 0.648730 0.437406 Cd\n0.144975 0.351270 0.437406 Cd\n0.855025 0.351270 0.562594 Cd\n0.144975 0.648730 0.562594 Cd\n0.644975 0.851270 0.062594 Cd\n0.355025 0.148730 0.062594 Cd\n0.644975 0.148730 0.937406 Cd\n0.355025 0.851270 0.937406 Cd\n",
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"formula_full": "K6 Cd32",
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{
"id": "mp-1203422",
"created_at": "2022-09-04T14:39:14.015663Z",
"structure_string": "Na6 Cd33\n1.0\n9.793417 0.000000 0.000000\n0.000000 9.793417 0.000000\n0.000000 0.000000 9.793417\nNa Cd\n6 33\ndirect\n0.500000 0.197272 0.000000 Na\n0.500000 0.802728 0.000000 Na\n0.000000 0.500000 0.197272 Na\n0.000000 0.500000 0.802728 Na\n0.197272 0.000000 0.500000 Na\n0.802728 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cd\n0.733531 0.000000 0.156948 Cd\n0.266469 0.000000 0.843052 Cd\n0.266469 0.000000 0.156948 Cd\n0.733531 0.000000 0.843052 Cd\n0.156948 0.733531 0.000000 Cd\n0.843052 0.266469 0.000000 Cd\n0.156948 0.266469 0.000000 Cd\n0.843052 0.733531 0.000000 Cd\n0.000000 0.156948 0.733531 Cd\n0.000000 0.843052 0.266469 Cd\n0.000000 0.156948 0.266469 Cd\n0.000000 0.843052 0.733531 Cd\n0.500000 0.267547 0.500000 Cd\n0.500000 0.732453 0.500000 Cd\n0.500000 0.500000 0.267547 Cd\n0.500000 0.500000 0.732453 Cd\n0.267547 0.500000 0.500000 Cd\n0.732453 0.500000 0.500000 Cd\n0.000000 0.339404 0.500000 Cd\n0.000000 0.660596 0.500000 Cd\n0.500000 0.000000 0.339404 Cd\n0.500000 0.000000 0.660596 Cd\n0.339404 0.500000 0.000000 Cd\n0.660596 0.500000 0.000000 Cd\n0.718599 0.281401 0.281401 Cd\n0.281401 0.281401 0.718599 Cd\n0.281401 0.718599 0.281401 Cd\n0.718599 0.718599 0.718599 Cd\n0.281401 0.718599 0.718599 Cd\n0.718599 0.718599 0.281401 Cd\n0.718599 0.281401 0.718599 Cd\n0.281401 0.281401 0.281401 Cd\n",
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"formula_full": "Na6 Cd33",
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{
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"structure_string": "K3 Rb1\n1.0\n-3.302089 3.302089 7.130011\n3.302089 -3.302089 7.130011\n3.302089 3.302089 -7.130011\nK Rb\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Rb\n",
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{
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{
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"structure_string": "Ca1 Y1 Cd2\n1.0\n-6.449112 6.484018 9.170540\n6.449112 -6.484018 9.170540\n6.449112 6.484018 -9.170540\nCa Y Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Y\n0.000000 0.255929 0.255929 Cd\n0.000000 0.744071 0.744071 Cd\n",
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"updated_at": "2021-11-28T01:35:09.913000Z",
"spacegroup": 71
},
{
"id": "mp-680434",
"created_at": "2022-09-04T14:47:19.717755Z",
"structure_string": "Na26 Cd141\n1.0\n10.851371 -18.795126 0.000000\n10.851371 18.795126 0.000000\n0.000000 0.000000 9.806433\nNa Cd\n26 141\ndirect\n0.241638 0.758362 0.000000 Na\n0.758362 0.241638 0.000000 Na\n0.516724 0.758362 0.000000 Na\n0.723582 0.723582 0.691450 Na\n0.575600 0.151199 0.500000 Na\n0.241638 0.483276 0.000000 Na\n0.000000 0.000000 0.823708 Na\n0.000000 0.723582 0.691450 Na\n0.424400 0.848801 0.500000 Na\n0.000000 0.000000 0.176292 Na\n0.848801 0.424400 0.500000 Na\n0.723582 0.000000 0.691450 Na\n0.575600 0.424400 0.500000 Na\n0.424400 0.575600 0.500000 Na\n0.723582 0.723582 0.308550 Na\n0.000000 0.723582 0.308550 Na\n0.758362 0.516724 0.000000 Na\n0.000000 0.276418 0.691450 Na\n0.000000 0.276418 0.308550 Na\n0.483276 0.241638 0.000000 Na\n0.276418 0.000000 0.691450 Na\n0.276418 0.000000 0.308550 Na\n0.723582 0.000000 0.308550 Na\n0.151199 0.575600 0.500000 Na\n0.276418 0.276418 0.308550 Na\n0.276418 0.276418 0.691450 Na\n0.357718 0.178859 0.243085 Cd\n0.811230 0.905615 0.238369 Cd\n0.188770 0.094385 0.238369 Cd\n0.178859 0.357718 0.756915 Cd\n0.591852 0.720994 0.500000 Cd\n0.420428 0.000000 0.500000 Cd\n0.821141 0.642282 0.756915 Cd\n0.150329 0.150329 0.000000 Cd\n0.454449 0.110888 0.224029 Cd\n0.178859 0.821141 0.756915 Cd\n0.110888 0.656439 0.224029 Cd\n0.591852 0.870857 0.500000 Cd\n0.545551 0.889112 0.224029 Cd\n0.083440 0.766779 0.000000 Cd\n0.233221 0.916560 0.000000 Cd\n0.446247 0.553753 0.000000 Cd\n0.094385 0.905615 0.238369 Cd\n0.656439 0.545551 0.224029 Cd\n0.821141 0.642282 0.243085 Cd\n0.889112 0.545551 0.224029 Cd\n0.138265 0.138265 0.500000 Cd\n0.579572 0.579572 0.500000 Cd\n0.110888 0.454449 0.775971 Cd\n0.761606 0.380803 0.161258 Cd\n0.476292 0.738146 0.654670 Cd\n0.107506 0.553753 0.000000 Cd\n0.129143 0.408148 0.500000 Cd\n0.150329 0.000000 0.000000 Cd\n0.642282 0.821141 0.756915 Cd\n0.094385 0.188770 0.238369 Cd\n0.606640 0.000000 0.000000 Cd\n0.343561 0.454449 0.224029 Cd\n0.000000 0.579572 0.500000 Cd\n0.454449 0.343561 0.224029 Cd\n0.000000 0.500000 0.246198 Cd\n0.136498 0.272996 0.500000 Cd\n0.000000 0.861735 0.500000 Cd\n0.138265 0.000000 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n0.863502 0.727004 0.500000 Cd\n0.279006 0.870857 0.500000 Cd\n0.861735 0.861735 0.500000 Cd\n0.870857 0.279006 0.500000 Cd\n0.870857 0.591852 0.500000 Cd\n0.083440 0.316660 0.000000 Cd\n0.849671 0.000000 0.000000 Cd\n0.380803 0.761606 0.838742 Cd\n0.905615 0.811230 0.761631 Cd\n0.233221 0.316660 0.000000 Cd\n0.136498 0.863502 0.500000 Cd\n0.000000 0.420428 0.500000 Cd\n0.553753 0.107506 0.000000 Cd\n0.738146 0.476292 0.654670 Cd\n0.343561 0.889112 0.224029 Cd\n0.683340 0.916560 0.000000 Cd\n0.261854 0.523708 0.654670 Cd\n0.811230 0.905615 0.761631 Cd\n0.821141 0.178859 0.756915 Cd\n0.408148 0.279006 0.500000 Cd\n0.892494 0.446247 0.000000 Cd\n0.094385 0.188770 0.761631 Cd\n0.738146 0.476292 0.345330 Cd\n0.738146 0.261854 0.654670 Cd\n0.000000 0.606640 0.000000 Cd\n0.863502 0.136498 0.500000 Cd\n0.000000 0.138265 0.500000 Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 Cd\n0.500000 0.500000 0.246198 Cd\n0.500000 0.500000 0.753802 Cd\n0.821141 0.178859 0.243085 Cd\n0.523708 0.261854 0.654670 Cd\n0.666667 0.333333 0.500000 Cd\n0.178859 0.821141 0.243085 Cd\n0.619197 0.238394 0.161258 Cd\n0.343561 0.454449 0.775971 Cd\n0.619197 0.380803 0.838742 Cd\n0.861735 0.000000 0.500000 Cd\n0.380803 0.619197 0.838742 Cd\n0.545551 0.656439 0.775971 Cd\n0.656439 0.110888 0.775971 Cd\n0.761606 0.380803 0.838742 Cd\n0.738146 0.261854 0.345330 Cd\n0.261854 0.738146 0.345330 Cd\n0.393360 0.393360 0.000000 Cd\n0.656439 0.110888 0.224029 Cd\n0.238394 0.619197 0.161258 Cd\n0.889112 0.343561 0.775971 Cd\n0.553753 0.446247 0.000000 Cd\n0.316660 0.083440 0.000000 Cd\n0.905615 0.094385 0.761631 Cd\n0.476292 0.738146 0.345330 Cd\n0.343561 0.889112 0.775971 Cd\n0.619197 0.238394 0.838742 Cd\n0.720994 0.129143 0.500000 Cd\n0.454449 0.110888 0.775971 Cd\n0.916560 0.683340 0.000000 Cd\n0.889112 0.343561 0.224029 Cd\n0.094385 0.905615 0.761631 Cd\n0.000000 0.000000 0.500000 Cd\n0.279006 0.408148 0.500000 Cd\n0.905615 0.811230 0.238369 Cd\n0.579572 0.000000 0.500000 Cd\n0.261854 0.738146 0.654670 Cd\n0.766779 0.683340 0.000000 Cd\n0.500000 0.000000 0.246198 Cd\n0.683340 0.766779 0.000000 Cd\n0.606640 0.606640 0.000000 Cd\n0.380803 0.761606 0.161258 Cd\n0.110888 0.656439 0.775971 Cd\n0.642282 0.821141 0.243085 Cd\n",
"nsites": 167,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 6.827834141102784,
"density_atomic": 0.04174894992948211,
"volume": 4000.1006080890334,
"volume_molar": 14.424652045553145,
"formula_full": "Na26 Cd141",
"formula_reduced": "Na26Cd141",
"formula_anonymous": "A26B141",
"energy": -176.73890609,
"energy_per_atom": -1.0583168029341317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.73890609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
}
]
}