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{
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"elements": [
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"density": 1.7121864656288612,
"density_atomic": 0.05148280619203607,
"volume": 3496.3129113160967,
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"formula_full": "Si60 O120",
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"updated_at": "2021-11-28T01:35:57.115000Z",
"spacegroup": 138
},
{
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"elements": [
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],
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"density": 1.1766910527466228,
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"volume_molar": 6.0810025827580985,
"formula_full": "Ca4 B48 H96 O32",
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"energy": -920.65358983,
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"updated_at": "2021-11-28T01:35:05.342000Z",
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},
{
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"created_at": "2022-09-04T14:39:26.911628Z",
"structure_string": "Ca33 In4 P28 Pb3 O112\n1.0\n-5.268202 -9.117500 0.004876\n10.571411 -0.020212 0.010733\n5.317344 -3.081033 25.235771\nCa In P Pb O\n33 4 28 3 112\ndirect\n0.809854 0.643856 0.100944 Ca\n0.309280 0.643109 0.600611 Ca\n0.832800 0.090075 0.101011 Ca\n0.333794 0.089815 0.600620 Ca\n0.257357 0.066144 0.101045 Ca\n0.758116 0.066519 0.600788 Ca\n0.507023 0.591244 0.349644 Ca\n0.007112 0.591152 0.849361 Ca\n0.083641 0.142790 0.350249 Ca\n0.583852 0.142967 0.850146 Ca\n0.059121 0.565910 0.350420 Ca\n0.559057 0.566056 0.849569 Ca\n0.681038 0.346219 0.400682 Ca\n0.180234 0.345388 0.900422 Ca\n0.665619 0.918670 0.400736 Ca\n0.166460 0.918593 0.900492 Ca\n0.251319 0.932764 0.400802 Ca\n0.752668 0.933895 0.900360 Ca\n0.001416 0.417302 0.152076 Ca\n0.501828 0.417213 0.651803 Ca\n0.416007 0.847480 0.151455 Ca\n0.916347 0.847482 0.651281 Ca\n0.430830 0.432536 0.152023 Ca\n0.931292 0.433205 0.651131 Ca\n0.309281 0.041599 0.242158 Ca\n0.809530 0.041956 0.741886 Ca\n0.732243 0.448449 0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 O\n0.446914 0.628940 0.195648 O\n0.946920 0.629091 0.695414 O\n0.181793 0.357049 0.195727 O\n0.681739 0.357376 0.695634 O\n0.175679 0.622597 0.195549 O\n0.675697 0.622724 0.695486 O\n0.307672 0.634723 0.311281 O\n0.807667 0.635043 0.811074 O\n0.326915 0.381168 0.311260 O\n0.826838 0.381151 0.811189 O\n0.054174 0.361603 0.311416 O\n0.554104 0.361631 0.811239 O\n0.805904 0.882872 0.062151 O\n0.304315 0.880675 0.561671 O\n0.071425 0.127479 0.063285 O\n0.577429 0.132246 0.561946 O\n0.058663 0.866028 0.062736 O\n0.558631 0.866041 0.562542 O\n0.532701 0.865709 0.326511 O\n0.032287 0.865792 0.826488 O\n0.333572 0.141634 0.327140 O\n0.833643 0.141787 0.827100 O\n0.807418 0.339428 0.327066 O\n0.306859 0.339475 0.826617 O\n0.560693 0.645687 0.079762 O\n0.058000 0.641039 0.577029 O\n0.078802 0.356174 0.080392 O\n0.584610 0.359109 0.579651 O\n0.285170 0.844678 0.077614 O\n0.784926 0.844461 0.577714 O\n0.772661 0.607213 0.011666 O\n0.266548 0.603974 0.512878 O\n0.835982 0.216124 0.012394 O\n0.336344 0.216351 0.512533 O\n0.383097 0.149944 0.012631 O\n0.882229 0.147157 0.513458 O\n0.632291 0.721700 0.263671 O\n0.132383 0.721526 0.763472 O\n0.088752 0.103956 0.264247 O\n0.589615 0.103982 0.763827 O\n0.015225 0.646982 0.264050 O\n0.515085 0.647106 0.763908 O\n0.281155 0.853611 0.321114 O\n0.781428 0.855095 0.820303 O\n0.573738 0.397908 0.320419 O\n0.073685 0.397882 0.820359 O\n0.824864 0.106454 0.321197 O\n0.324984 0.106654 0.821136 O\n0.576039 0.900880 0.071896 O\n0.074471 0.896871 0.571286 O\n0.314958 0.342198 0.075375 O\n0.825194 0.351513 0.571689 O\n0.032756 0.612858 0.074984 O\n0.532636 0.612851 0.574763 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
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"In",
"P",
"Pb",
"O"
],
"chemical_system": "Ca-In-O-P-Pb",
"density": 3.45361406677364,
"density_atomic": 0.07394687258426282,
"volume": 2434.18002289264,
"volume_molar": 8.143874851688613,
"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
"formula_anonymous": "A3B4C28D33E112",
"energy": -1361.61110505,
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"band_gap": 4.0556,
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"updated_at": "2021-11-28T01:34:23.786000Z",
"spacegroup": 1
},
{
"id": "mp-1228096",
"created_at": "2022-09-04T14:48:20.195720Z",
"structure_string": "K48 Cu48 Sn84\n1.0\n-0.000015 17.795205 -0.000015\n0.000012 -0.000015 17.794433\n17.794433 -0.000015 0.000012\nK Cu Sn\n48 48 84\ndirect\n0.607147 0.182669 0.892885 K\n0.607149 0.317332 0.607113 K\n0.892851 0.182669 0.607116 K\n0.892850 0.317332 0.892885 K\n0.607149 0.607113 0.317332 K\n0.607147 0.892885 0.182669 K\n0.892851 0.607116 0.182669 K\n0.892850 0.892885 0.317332 K\n0.318317 0.604957 0.604957 K\n0.181678 0.604956 0.895047 K\n0.181678 0.895047 0.604956 K\n0.318325 0.895041 0.895041 K\n0.395205 0.818300 0.104988 K\n0.395204 0.681700 0.395009 K\n0.104795 0.818302 0.395013 K\n0.104792 0.681698 0.104988 K\n0.395204 0.395009 0.681700 K\n0.395205 0.104988 0.818300 K\n0.104795 0.395013 0.818302 K\n0.104792 0.104988 0.681698 K\n0.681760 0.395130 0.395130 K\n0.818243 0.395132 0.104866 K\n0.818243 0.104866 0.395132 K\n0.681756 0.104868 0.104868 K\n0.022372 0.750001 0.750001 K\n0.477623 0.749997 0.749997 K\n0.750001 0.024599 0.749997 K\n0.750001 0.475402 0.749999 K\n0.750001 0.749997 0.024599 K\n0.750001 0.749999 0.475402 K\n0.977437 0.249999 0.249999 K\n0.522572 0.249998 0.249998 K\n0.249999 0.977515 0.250002 K\n0.250001 0.522481 0.250001 K\n0.249999 0.250002 0.977515 K\n0.250001 0.250001 0.522481 K\n0.750000 0.250003 0.250003 K\n0.250002 0.750000 0.250003 K\n0.250002 0.250003 0.750000 K\n0.249995 0.750002 0.750002 K\n0.845091 0.845162 0.654838 K\n0.845091 0.654838 0.845162 K\n0.654910 0.845164 0.845164 K\n0.654908 0.654837 0.654837 K\n0.154881 0.154881 0.345124 K\n0.154881 0.345124 0.154881 K\n0.345116 0.154878 0.154878 K\n0.345122 0.345119 0.345119 K\n0.105216 0.506481 0.394865 Cu\n0.105216 0.993519 0.105136 Cu\n0.394781 0.506481 0.105135 Cu\n0.394785 0.993519 0.394862 Cu\n0.105216 0.105136 0.993519 Cu\n0.105216 0.394865 0.506481 Cu\n0.394781 0.105135 0.506481 Cu\n0.394785 0.394862 0.993519 Cu\n0.993602 0.105076 0.105076 Cu\n0.506395 0.105092 0.394908 Cu\n0.506395 0.394908 0.105092 Cu\n0.993604 0.394919 0.394919 Cu\n0.895130 0.493546 0.605084 Cu\n0.895129 0.006454 0.894918 Cu\n0.604872 0.493547 0.894918 Cu\n0.604871 0.006454 0.605084 Cu\n0.895129 0.894918 0.006454 Cu\n0.895130 0.605084 0.493546 Cu\n0.604872 0.894918 0.493547 Cu\n0.604871 0.605084 0.006454 Cu\n0.006740 0.894963 0.894963 Cu\n0.493249 0.894921 0.605079 Cu\n0.493249 0.605079 0.894921 Cu\n0.006743 0.605045 0.605045 Cu\n0.044032 0.635556 0.456058 Cu\n0.044032 0.864442 0.043942 Cu\n0.455972 0.635549 0.043941 Cu\n0.455969 0.864447 0.456061 Cu\n0.044032 0.043942 0.864442 Cu\n0.044032 0.456058 0.635556 Cu\n0.455972 0.043941 0.635549 Cu\n0.455969 0.456061 0.864447 Cu\n0.864497 0.043977 0.043977 Cu\n0.635505 0.043977 0.456021 Cu\n0.635505 0.456021 0.043977 Cu\n0.864495 0.456023 0.456023 Cu\n0.956179 0.364588 0.543790 Cu\n0.956180 0.135413 0.956210 Cu\n0.543820 0.364587 0.956210 Cu\n0.543824 0.135409 0.543793 Cu\n0.956180 0.956210 0.135413 Cu\n0.956179 0.543790 0.364588 Cu\n0.543820 0.956210 0.364587 Cu\n0.543824 0.543793 0.135409 Cu\n0.135407 0.956065 0.956065 Cu\n0.364592 0.956063 0.543934 Cu\n0.364592 0.543934 0.956063 Cu\n0.135409 0.543936 0.543936 Cu\n0.640424 0.640366 0.859634 Sn\n0.640424 0.859634 0.640366 Sn\n0.859577 0.640366 0.640366 Sn\n0.859577 0.859634 0.859634 Sn\n0.359486 0.359596 0.140404 Sn\n0.359486 0.140404 0.359596 Sn\n0.140515 0.359596 0.359596 Sn\n0.140515 0.140404 0.140404 Sn\n0.499906 0.499981 0.000019 Sn\n0.499906 0.000019 0.499981 Sn\n0.000095 0.499981 0.499981 Sn\n0.000095 0.000019 0.000019 Sn\n0.536488 0.740788 0.963418 Sn\n0.536488 0.759212 0.536582 Sn\n0.963512 0.740789 0.536583 Sn\n0.963512 0.759211 0.963418 Sn\n0.536488 0.536582 0.759212 Sn\n0.536488 0.963418 0.740788 Sn\n0.963512 0.536583 0.740789 Sn\n0.963512 0.963418 0.759211 Sn\n0.759546 0.536535 0.536535 Sn\n0.740453 0.536534 0.963464 Sn\n0.740453 0.963464 0.536534 Sn\n0.759549 0.963466 0.963466 Sn\n0.463241 0.258932 0.036652 Sn\n0.463242 0.241067 0.463346 Sn\n0.036759 0.258933 0.463346 Sn\n0.036759 0.241067 0.036654 Sn\n0.463242 0.463346 0.241067 Sn\n0.463241 0.036652 0.258932 Sn\n0.036759 0.463346 0.258933 Sn\n0.036759 0.036654 0.241067 Sn\n0.241097 0.463229 0.463229 Sn\n0.258903 0.463229 0.036772 Sn\n0.258903 0.036772 0.463229 Sn\n0.241094 0.036768 0.036768 Sn\n0.572688 0.129037 0.697993 Sn\n0.572689 0.370963 0.802007 Sn\n0.927312 0.129037 0.802008 Sn\n0.927312 0.370963 0.697993 Sn\n0.572689 0.802007 0.370963 Sn\n0.572688 0.697993 0.129037 Sn\n0.927312 0.802008 0.129037 Sn\n0.927312 0.697993 0.370963 Sn\n0.697762 0.572786 0.129081 Sn\n0.802238 0.572786 0.370919 Sn\n0.802238 0.927214 0.129081 Sn\n0.697763 0.927214 0.370919 Sn\n0.370918 0.572867 0.802009 Sn\n0.129082 0.572868 0.697991 Sn\n0.129083 0.927133 0.802009 Sn\n0.370918 0.927133 0.697991 Sn\n0.129082 0.697991 0.572868 Sn\n0.370918 0.802009 0.572867 Sn\n0.129083 0.802009 0.927133 Sn\n0.370918 0.697991 0.927133 Sn\n0.802238 0.370919 0.572786 Sn\n0.697762 0.129081 0.572786 Sn\n0.802238 0.129081 0.927214 Sn\n0.697763 0.370919 0.927214 Sn\n0.427142 0.871051 0.302300 Sn\n0.427142 0.628950 0.197700 Sn\n0.072859 0.871051 0.197700 Sn\n0.072859 0.628950 0.302300 Sn\n0.427142 0.197700 0.628950 Sn\n0.427142 0.302300 0.871051 Sn\n0.072859 0.197700 0.871051 Sn\n0.072859 0.302300 0.628950 Sn\n0.301990 0.427233 0.871047 Sn\n0.198010 0.427233 0.628953 Sn\n0.198011 0.072767 0.871047 Sn\n0.301990 0.072767 0.628953 Sn\n0.628870 0.427249 0.197742 Sn\n0.871130 0.427248 0.302258 Sn\n0.871130 0.072752 0.197742 Sn\n0.628870 0.072752 0.302259 Sn\n0.871130 0.302258 0.427248 Sn\n0.628870 0.197742 0.427249 Sn\n0.871130 0.197742 0.072752 Sn\n0.628870 0.302259 0.072752 Sn\n0.198010 0.628953 0.427233 Sn\n0.301990 0.871047 0.427233 Sn\n0.198011 0.871047 0.072767 Sn\n0.301990 0.628953 0.072767 Sn\n",
"nsites": 180,
"nelements": 3,
"elements": [
"K",
"Cu",
"Sn"
],
"chemical_system": "Cu-K-Sn",
"density": 4.390583838110194,
"density_atomic": 0.031944875596535506,
"volume": 5634.706557427365,
"volume_molar": 18.851664461179226,
"formula_full": "K48 Cu48 Sn84",
"formula_reduced": "K4Cu4Sn7",
"formula_anonymous": "A4B4C7",
"energy": -623.42379095,
"energy_per_atom": -3.4634655052777776,
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"band_gap": 0.7216,
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"total_magnetization": 0.00047,
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"updated_at": "2021-11-28T01:38:45.985000Z",
"spacegroup": 111
},
{
"id": "mp-699932",
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{
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"elements": [
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"density": 2.9895486474916035,
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"updated_at": "2021-11-28T01:34:42.873000Z",
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},
{
"id": "mp-648157",
"created_at": "2022-09-04T14:40:11.113057Z",
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"updated_at": "2021-11-28T01:34:50.414000Z",
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}
]
}