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"elements": [
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"updated_at": "2021-11-28T01:37:40.157000Z",
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},
{
"id": "mp-1199706",
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"structure_string": "Na16 Si16 H72 O76\n1.0\n9.649586 0.000000 -2.492869\n0.000000 12.518145 0.000000\n0.036140 0.000000 14.982949\nNa Si H O\n16 16 72 76\ndirect\n0.042389 0.876014 0.565848 Na\n0.957611 0.376014 0.934152 Na\n0.957611 0.123986 0.434152 Na\n0.042389 0.623986 0.065848 Na\n0.764153 0.640695 0.557178 Na\n0.235847 0.140695 0.942822 Na\n0.235847 0.359305 0.442822 Na\n0.764153 0.859305 0.057178 Na\n0.308002 0.605634 0.572016 Na\n0.691998 0.105634 0.927984 Na\n0.691998 0.394366 0.427984 Na\n0.308002 0.894366 0.072016 Na\n0.480401 0.877402 0.551694 Na\n0.519599 0.377402 0.948306 Na\n0.519599 0.122598 0.448306 Na\n0.480401 0.622598 0.051694 Na\n0.593581 0.678257 0.732411 Si\n0.406419 0.178257 0.767589 Si\n0.406419 0.321743 0.267589 Si\n0.593581 0.821743 0.232411 Si\n0.855134 0.819433 0.737334 Si\n0.144866 0.319433 0.762666 Si\n0.144866 0.180567 0.262666 Si\n0.855134 0.680567 0.237334 Si\n0.340891 0.828925 0.734864 Si\n0.659109 0.328925 0.765136 Si\n0.659109 0.171075 0.265136 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"elements": [
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"density": 1.9307914303278018,
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"volume": 1810.9918652395243,
"volume_molar": 6.0589155153818695,
"formula_full": "Na16 Si16 H72 O76",
"formula_reduced": "Na4Si4H18O19",
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"energy": -1073.61924193,
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"updated_at": "2021-11-28T01:37:39.785000Z",
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},
{
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"formula_full": "Si4 P12 H116 C40 Br4 N4",
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{
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{
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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 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"nelements": 5,
"elements": [
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"density": 3.45361406677364,
"density_atomic": 0.07394687258426282,
"volume": 2434.18002289264,
"volume_molar": 8.143874851688613,
"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
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"energy": -1361.61110505,
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"updated_at": "2021-11-28T01:34:23.786000Z",
"spacegroup": 1
},
{
"id": "mp-684010",
"created_at": "2022-09-04T14:44:26.543217Z",
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0.646838 K\n0.088698 0.203936 0.802633 K\n0.808733 0.720551 0.648442 K\n0.055646 0.344209 0.197492 K\n0.746198 0.430396 0.550159 K\n0.929391 0.744673 0.496347 Ti\n0.570609 0.244673 0.996347 Ti\n0.579490 0.882828 0.183327 Ti\n0.881820 0.954983 0.904919 Ti\n0.381820 0.545017 0.595081 Ti\n0.421145 0.404314 0.195663 Ti\n0.878921 0.546032 0.101883 Ti\n0.118180 0.045017 0.095081 Ti\n0.078855 0.904314 0.695663 Ti\n0.621079 0.046032 0.601883 Ti\n0.429391 0.755327 0.003653 Ti\n0.921145 0.095686 0.304337 Ti\n0.420510 0.117172 0.816673 Ti\n0.378921 0.953968 0.398117 Ti\n0.578855 0.595686 0.804337 Ti\n0.121079 0.453968 0.898117 Ti\n0.070609 0.255327 0.503653 Ti\n0.618180 0.454983 0.404919 Ti\n0.079490 0.617172 0.316673 Ti\n0.920510 0.382828 0.683327 Ti\n0.587769 0.624291 0.113633 P\n0.915900 0.485398 0.424990 P\n0.415900 0.014602 0.075010 P\n0.084100 0.514602 0.575010 P\n0.412231 0.375709 0.886367 P\n0.584100 0.985398 0.924990 P\n0.087769 0.875709 0.386367 P\n0.912231 0.124291 0.613633 P\n0.101967 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F\n0.147224 0.778823 0.750721 F\n0.265749 0.048646 0.837944 F\n0.449962 0.436151 0.413054 F\n0.949962 0.063849 0.086946 F\n0.952597 0.531722 0.716231 F\n0.871316 0.546404 0.026515 F\n0.304500 0.818088 0.953916 F\n0.620404 0.228889 0.592748 F\n0.104031 0.912650 0.155492 F\n0.352776 0.278823 0.250721 F\n0.550038 0.563849 0.586946 F\n0.436167 0.275592 0.150920 F\n0.047403 0.468278 0.283769 F\n0.547403 0.031722 0.216231 F\n0.362109 0.203628 0.750504 F\n0.902226 0.966746 0.260911 F\n0.623818 0.580687 0.451466 F\n0.392025 0.956892 0.321329 F\n0.886795 0.362390 0.112514 F\n0.415879 0.828973 0.199873 F\n",
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"elements": [
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],
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"density_atomic": 0.06331044833423076,
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"volume_molar": 9.512080420292873,
"formula_full": "K32 Ti20 P8 O32 F88",
"formula_reduced": "K8Ti5P2(O4F11)2",
"formula_anonymous": "A2B5C8D8E22",
"energy": -1178.54051275,
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"updated_at": "2021-11-28T01:36:34.248000Z",
"spacegroup": 14
}
]
}