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{
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{
"id": "mp-893",
"created_at": "2022-09-04T14:39:44.105844Z",
"structure_string": "Zr4 Si4\n1.0\n3.803331 0.000000 0.000000\n0.000000 5.328118 0.000000\n0.000000 0.000000 7.030146\nZr Si\n4 4\ndirect\n0.250000 0.124695 0.175583 Zr\n0.750000 0.875305 0.824417 Zr\n0.750000 0.624695 0.324417 Zr\n0.250000 0.375305 0.675583 Zr\n0.250000 0.638214 0.043349 Si\n0.750000 0.361786 0.956651 Si\n0.750000 0.138214 0.456651 Si\n0.250000 0.861786 0.543349 Si\n",
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{
"id": "mp-579214",
"created_at": "2022-09-04T14:39:44.107643Z",
"structure_string": "Rb12 Mo16 P16 O88\n1.0\n7.247641 -7.282635 0.000000\n7.247641 7.282635 0.000000\n0.000000 0.000000 19.603163\nRb Mo P O\n12 16 16 88\ndirect\n0.791938 0.791938 0.000000 Rb\n0.013261 0.112887 0.875373 Rb\n0.387987 0.513361 0.629486 Rb\n0.112887 0.013261 0.124627 Rb\n0.612013 0.486639 0.129486 Rb\n0.887113 0.986739 0.624627 Rb\n0.710785 0.289215 0.750000 Rb\n0.486639 0.612013 0.870514 Rb\n0.986739 0.887113 0.375373 Rb\n0.289215 0.710785 0.250000 Rb\n0.208062 0.208062 0.500000 Rb\n0.513361 0.387987 0.370514 Rb\n0.017373 0.633474 0.560704 Mo\n0.982627 0.366526 0.060704 Mo\n0.391665 0.755770 0.434684 Mo\n0.896196 0.744823 0.814306 Mo\n0.255177 0.103804 0.685694 Mo\n0.516513 0.862170 0.689535 Mo\n0.755770 0.391665 0.565316 Mo\n0.744823 0.896196 0.185694 Mo\n0.137830 0.483487 0.810465 Mo\n0.608335 0.244230 0.934684 Mo\n0.633474 0.017373 0.439296 Mo\n0.103804 0.255177 0.314306 Mo\n0.483487 0.137830 0.189535 Mo\n0.366526 0.982627 0.939296 Mo\n0.244230 0.608335 0.065316 Mo\n0.862170 0.516513 0.310465 Mo\n0.738582 0.156329 0.080097 P\n0.453326 0.857827 0.090443 P\n0.644323 0.952712 0.840871 P\n0.764069 0.656492 0.669151 P\n0.355677 0.047288 0.340871 P\n0.843671 0.261418 0.419903 P\n0.857827 0.453326 0.909557 P\n0.343508 0.235931 0.830849 P\n0.261418 0.843671 0.580097 P\n0.142173 0.546674 0.409557 P\n0.546674 0.142173 0.590443 P\n0.656492 0.764069 0.330849 P\n0.235931 0.343508 0.169151 P\n0.156329 0.738582 0.919903 P\n0.047288 0.355677 0.659129 P\n0.952712 0.644323 0.159129 P\n0.814282 0.399163 0.393406 O\n0.766583 0.677715 0.358192 O\n0.977069 0.207260 0.396114 O\n0.885826 0.523096 0.535931 O\n0.637667 0.950063 0.761702 O\n0.230675 0.021838 0.986967 O\n0.683304 0.905037 0.358473 O\n0.480924 0.721540 0.734561 O\n0.730351 0.170621 0.395014 O\n0.476904 0.114174 0.964069 O\n0.135938 0.554575 0.490225 O\n0.677715 0.766583 0.641808 O\n0.738047 0.155878 0.000662 O\n0.021838 0.230675 0.013033 O\n0.355082 0.749655 0.114023 O\n0.318052 0.907465 0.364030 O\n0.286619 0.480381 0.145826 O\n0.170622 0.730351 0.604986 O\n0.269649 0.829378 0.895014 O\n0.656155 0.764962 0.251865 O\n0.407094 0.181202 0.609782 O\n0.094963 0.316696 0.141527 O\n0.519619 0.713381 0.354174 O\n0.864062 0.445425 0.990225 O\n0.905037 0.683304 0.641527 O\n0.485451 0.091744 0.374076 O\n0.480381 0.286619 0.854174 O\n0.792740 0.022931 0.103886 O\n0.362333 0.049937 0.261702 O\n0.022932 0.792740 0.896114 O\n0.181202 0.407094 0.390218 O\n0.399163 0.814282 0.606594 O\n0.681948 0.092535 0.864030 O\n0.343845 0.235038 0.751865 O\n0.322285 0.233417 0.141808 O\n0.930938 0.878992 0.764816 O\n0.749392 0.854015 0.865220 O\n0.445425 0.864062 0.009775 O\n0.145985 0.250608 0.634780 O\n0.612918 0.013665 0.215821 O\n0.566588 0.372252 0.986394 O\n0.978162 0.769325 0.513033 O\n0.372252 0.566588 0.013606 O\n0.278460 0.519076 0.765439 O\n0.986335 0.387082 0.284179 O\n0.114174 0.476904 0.035931 O\n0.627748 0.433412 0.513606 O\n0.985959 0.407450 0.878168 O\n0.049937 0.362333 0.738298 O\n0.721540 0.480924 0.265439 O\n0.749655 0.355082 0.885977 O\n0.908256 0.514549 0.125924 O\n0.907465 0.318052 0.635970 O\n0.644918 0.250345 0.614023 O\n0.091744 0.485451 0.625924 O\n0.013665 0.612918 0.784179 O\n0.844122 0.261953 0.499338 O\n0.950063 0.637667 0.238298 O\n0.185718 0.600837 0.893406 O\n0.554575 0.135938 0.509775 O\n0.592906 0.818798 0.109782 O\n0.713381 0.519619 0.645826 O\n0.407450 0.985959 0.121832 O\n0.433412 0.627748 0.486394 O\n0.854015 0.749392 0.134780 O\n0.818798 0.592906 0.890218 O\n0.592550 0.014041 0.621832 O\n0.519076 0.278460 0.234561 O\n0.829378 0.269649 0.104986 O\n0.387082 0.986335 0.715821 O\n0.769325 0.978162 0.486967 O\n0.261953 0.844122 0.500662 O\n0.514549 0.908256 0.874076 O\n0.233417 0.322285 0.858192 O\n0.316696 0.094963 0.858473 O\n0.207260 0.977068 0.603886 O\n0.092535 0.681948 0.135970 O\n0.121008 0.069062 0.735184 O\n0.250345 0.644918 0.385977 O\n0.250608 0.145985 0.365220 O\n0.235038 0.343845 0.248135 O\n0.014041 0.592550 0.378168 O\n0.600837 0.185718 0.106594 O\n0.069062 0.121008 0.264816 O\n0.878992 0.930938 0.235184 O\n0.523096 0.885826 0.464069 O\n0.764962 0.656155 0.748135 O\n0.155878 0.738047 0.999338 O\n",
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"elements": [
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"Mo",
"P",
"O"
],
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"density": 3.582197508920312,
"density_atomic": 0.06378705731451827,
"volume": 2069.3853198014845,
"volume_molar": 9.441007335244057,
"formula_full": "Rb12 Mo16 P16 O88",
"formula_reduced": "Rb3Mo4(P2O11)2",
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"energy": -1025.74601442,
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"updated_at": "2021-11-28T01:34:24.254000Z",
"spacegroup": 20
},
{
"id": "mp-1181191",
"created_at": "2022-09-04T14:39:44.110591Z",
"structure_string": "K4 Al4 S8 O80\n1.0\n11.587697 0.000000 0.000000\n0.000000 11.587697 0.000000\n0.000000 0.000000 11.587697\nK Al S O\n4 4 8 80\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.307456 0.692544 0.192544 S\n0.692544 0.192544 0.307456 S\n0.192544 0.307456 0.692544 S\n0.807456 0.807456 0.807456 S\n0.692544 0.307456 0.807456 S\n0.307456 0.807456 0.692544 S\n0.807456 0.692544 0.307456 S\n0.192544 0.192544 0.192544 S\n0.235205 0.764795 0.264795 O\n0.764795 0.264795 0.235205 O\n0.264795 0.235205 0.764795 O\n0.735205 0.735205 0.735205 O\n0.764795 0.235205 0.735205 O\n0.235205 0.735205 0.764795 O\n0.735205 0.764795 0.235205 O\n0.264795 0.264795 0.264795 O\n0.268882 0.568819 0.189182 O\n0.731118 0.068819 0.310818 O\n0.231118 0.431181 0.689182 O\n0.768882 0.931181 0.810818 O\n0.189182 0.268882 0.568819 O\n0.310818 0.731118 0.068819 O\n0.689182 0.231118 0.431181 O\n0.810818 0.768882 0.931181 O\n0.568819 0.189182 0.268882 O\n0.068819 0.310818 0.731118 O\n0.431181 0.689182 0.231118 O\n0.931181 0.810818 0.768882 O\n0.731118 0.431181 0.810818 O\n0.268882 0.931181 0.689182 O\n0.768882 0.568819 0.310818 O\n0.231118 0.068819 0.189182 O\n0.810818 0.731118 0.431181 O\n0.689182 0.268882 0.931181 O\n0.310818 0.768882 0.568819 O\n0.189182 0.231118 0.068819 O\n0.431181 0.810818 0.731118 O\n0.931181 0.689182 0.268882 O\n0.568819 0.310818 0.768882 O\n0.068819 0.189182 0.231118 O\n0.086768 0.771616 0.465943 O\n0.913232 0.271616 0.034057 O\n0.413232 0.228384 0.965943 O\n0.586768 0.728384 0.534057 O\n0.465943 0.086768 0.771616 O\n0.034057 0.913232 0.271616 O\n0.965943 0.413232 0.228384 O\n0.534057 0.586768 0.728384 O\n0.771616 0.465943 0.086768 O\n0.271616 0.034057 0.913232 O\n0.228384 0.965943 0.413232 O\n0.728384 0.534057 0.586768 O\n0.913232 0.228384 0.534057 O\n0.086768 0.728384 0.965943 O\n0.586768 0.771616 0.034057 O\n0.413232 0.271616 0.465943 O\n0.534057 0.913232 0.228384 O\n0.965943 0.086768 0.728384 O\n0.034057 0.586768 0.771616 O\n0.465943 0.413232 0.271616 O\n0.228384 0.534057 0.913232 O\n0.728384 0.965943 0.086768 O\n0.771616 0.034057 0.586768 O\n0.271616 0.465943 0.413232 O\n0.165007 0.477489 0.982550 O\n0.834993 0.977489 0.517450 O\n0.334993 0.522511 0.482550 O\n0.665007 0.022511 0.017450 O\n0.982550 0.165007 0.477489 O\n0.517450 0.834993 0.977489 O\n0.482550 0.334993 0.522511 O\n0.017450 0.665007 0.022511 O\n0.477489 0.982550 0.165007 O\n0.977489 0.517450 0.834993 O\n0.522511 0.482550 0.334993 O\n0.022511 0.017450 0.665007 O\n0.834993 0.522511 0.017450 O\n0.165007 0.022511 0.482550 O\n0.665007 0.477489 0.517450 O\n0.334993 0.977489 0.982550 O\n0.017450 0.834993 0.522511 O\n0.482550 0.165007 0.022511 O\n0.517450 0.665007 0.477489 O\n0.982550 0.334993 0.977489 O\n0.522511 0.017450 0.834993 O\n0.022511 0.482550 0.165007 O\n0.477489 0.517450 0.665007 O\n0.977489 0.982550 0.334993 O\n",
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{
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"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.399677 0.000000 0.000000\n-1.834623 9.269719 0.000000\n-0.654540 -4.908584 8.112896\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.000000 0.000000 Ni\n0.863511 0.522026 0.186965 H\n0.136489 0.477974 0.813035 H\n0.806578 0.613798 0.220190 H\n0.193422 0.386202 0.779810 H\n0.876343 0.378853 0.679259 H\n0.123657 0.621147 0.320741 H\n0.807421 0.080198 0.803304 H\n0.192579 0.919802 0.196696 H\n0.796915 0.378667 0.854730 H\n0.203085 0.621333 0.145270 H\n0.881106 0.190825 0.029198 H\n0.118894 0.809175 0.970802 H\n0.548166 0.643423 0.672483 H\n0.451834 0.356577 0.327517 H\n0.667543 0.836901 0.628952 H\n0.332457 0.163099 0.371048 H\n0.588435 0.945270 0.777319 H\n0.411565 0.054730 0.222681 H\n0.704408 0.048969 0.680568 H\n0.295592 0.951031 0.319432 H\n0.985298 0.196722 0.625447 H\n0.014702 0.803278 0.374553 H\n0.143735 0.332446 0.630092 H\n0.856265 0.667554 0.369908 H\n0.362050 0.383285 0.561696 H\n0.637950 0.616715 0.438304 H\n0.369835 0.296558 0.499255 H\n0.630165 0.703442 0.500745 H\n0.361458 0.658438 0.990807 H\n0.638542 0.341562 0.009193 H\n0.361436 0.022113 0.840428 H\n0.638564 0.977887 0.159572 H\n0.992063 0.078091 0.545521 H\n0.007937 0.921909 0.454479 H\n0.157125 0.117539 0.492138 H\n0.842875 0.882461 0.507862 H\n0.368855 0.538248 0.909917 H\n0.631145 0.461752 0.090083 H\n0.371825 0.810933 0.699482 H\n0.628175 0.189067 0.300518 H\n0.150973 0.484145 0.982113 H\n0.849027 0.515855 0.017887 H\n0.988979 0.716669 0.824918 H\n0.011021 0.283331 0.175082 H\n0.106508 0.184855 0.652054 C\n0.893492 0.815145 0.347946 C\n0.326200 0.238999 0.580845 C\n0.673800 0.761001 0.419155 C\n0.323189 0.875836 0.861408 C\n0.676811 0.124164 0.138592 C\n0.113537 0.061793 0.572911 C\n0.886463 0.938207 0.427089 C\n0.329378 0.755113 0.780823 C\n0.670622 0.244887 0.219177 C\n0.110227 0.700253 0.853375 C\n0.889773 0.299747 0.146625 C\n0.163008 0.264176 0.540554 N\n0.836992 0.735824 0.459446 N\n0.384221 0.949410 0.754067 N\n0.615779 0.050590 0.245933 N\n0.159761 0.895238 0.826878 N\n0.840239 0.104762 0.173122 N\n0.166217 0.769257 0.745954 N\n0.833783 0.230743 0.254046 N\n0.688905 0.292735 0.441411 Cl\n0.311095 0.707265 0.558589 Cl\n0.847303 0.688336 0.138550 O\n0.152697 0.311664 0.861450 O\n0.883650 0.177196 0.797822 O\n0.116350 0.822804 0.202178 O\n0.889061 0.259250 0.939401 O\n0.110939 0.740750 0.060599 O\n0.652681 0.642068 0.705792 O\n0.347319 0.357932 0.294208 O\n0.697336 0.945309 0.782777 O\n0.302664 0.054691 0.217223 O\n",
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},
{
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"structure_string": "Zr2 V2 Mo2\n1.0\n-2.635025 2.680167 3.731361\n2.635025 -2.680167 3.731361\n2.635025 2.680167 -3.731361\nZr V Mo\n2 2 2\ndirect\n0.375458 0.125458 0.250000 Zr\n0.624542 0.874542 0.750000 Zr\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n",
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{
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