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{
"id": "mp-738695",
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"structure_string": "H48 Os4 C16 N4 O12 F12\n1.0\n6.852758 8.337099 0.000000\n-6.852758 8.337099 0.000000\n0.000000 8.069811 8.346323\nH Os C N O F\n48 4 16 4 12 12\ndirect\n0.669936 0.319150 0.885273 H\n0.680850 0.330064 0.614727 H\n0.330064 0.680850 0.114727 H\n0.319150 0.669936 0.385273 H\n0.658933 0.120921 0.003140 H\n0.879079 0.341067 0.496860 H\n0.341067 0.879079 0.996860 H\n0.120921 0.658933 0.503140 H\n0.553132 0.200377 0.907931 H\n0.799623 0.446868 0.592069 H\n0.446868 0.799623 0.092069 H\n0.200377 0.553132 0.407931 H\n0.095998 0.875771 0.632530 H\n0.124229 0.904002 0.867470 H\n0.904002 0.124229 0.367470 H\n0.875771 0.095998 0.132530 H\n0.292538 0.890266 0.502330 H\n0.109734 0.707462 0.997670 H\n0.707462 0.109734 0.497670 H\n0.890266 0.292538 0.002330 H\n0.221840 0.007768 0.583329 H\n0.992232 0.778160 0.916671 H\n0.778160 0.992232 0.416671 H\n0.007768 0.221840 0.083329 H\n0.383343 0.918728 0.694606 H\n0.081272 0.616657 0.805394 H\n0.616657 0.081272 0.305394 H\n0.918728 0.383343 0.194606 H\n0.454408 0.801428 0.612294 H\n0.198572 0.545592 0.887706 H\n0.545592 0.198572 0.387706 H\n0.801428 0.454408 0.112294 H\n0.375429 0.723248 0.821735 H\n0.276752 0.624571 0.678265 H\n0.624571 0.276752 0.178265 H\n0.723248 0.375429 0.321735 H\n0.665934 0.058474 0.772819 H\n0.941526 0.334066 0.727181 H\n0.334066 0.941526 0.227181 H\n0.058474 0.665934 0.272819 H\n0.770450 0.979263 0.870228 H\n0.020737 0.229550 0.629772 H\n0.229550 0.020737 0.129772 H\n0.979263 0.770450 0.370228 H\n0.864572 0.073726 0.656303 H\n0.926274 0.135428 0.843697 H\n0.135428 0.926274 0.343697 H\n0.073726 0.864572 0.156303 H\n0.265605 0.332818 0.201692 Os\n0.667182 0.734395 0.298308 Os\n0.734395 0.667182 0.798308 Os\n0.332818 0.265605 0.701692 Os\n0.657706 0.213506 0.897377 C\n0.786494 0.342294 0.602623 C\n0.342294 0.786494 0.102623 C\n0.213506 0.657706 0.397377 C\n0.205987 0.897642 0.606527 C\n0.102358 0.794013 0.893473 C\n0.794013 0.102358 0.393473 C\n0.897642 0.205987 0.106527 C\n0.368767 0.808595 0.716826 C\n0.191405 0.631233 0.783174 C\n0.631233 0.191405 0.283174 C\n0.808595 0.368767 0.216826 C\n0.769788 0.070846 0.763638 C\n0.929154 0.230212 0.736362 C\n0.230212 0.929154 0.236362 C\n0.070846 0.769788 0.263638 C\n0.785183 0.214817 0.750000 N\n0.214817 0.785183 0.250000 N\n0.217560 0.782440 0.750000 N\n0.782440 0.217560 0.250000 N\n0.378931 0.468481 0.003510 O\n0.531519 0.621069 0.496490 O\n0.621069 0.531519 0.996490 O\n0.468481 0.378931 0.503510 O\n0.361346 0.182259 0.214832 O\n0.817741 0.638654 0.285168 O\n0.638654 0.817741 0.785168 O\n0.182259 0.361346 0.714832 O\n0.302770 0.382980 0.299837 O\n0.617020 0.697230 0.200163 O\n0.697230 0.617020 0.700163 O\n0.382980 0.302770 0.799837 O\n0.110419 0.470766 0.212047 F\n0.529234 0.889581 0.287953 F\n0.889581 0.529234 0.787953 F\n0.470766 0.110419 0.712047 F\n0.089609 0.196172 0.412371 F\n0.803828 0.910391 0.087629 F\n0.910391 0.803828 0.587629 F\n0.196172 0.089609 0.912371 F\n0.161468 0.278964 0.132690 F\n0.721036 0.838532 0.367310 F\n0.838532 0.721036 0.867310 F\n0.278964 0.161468 0.632690 F\n",
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"formula_full": "H48 Os4 C16 N4 O12 F12",
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"updated_at": "2021-11-28T01:36:50.197000Z",
"spacegroup": 15
},
{
"id": "mp-1211605",
"created_at": "2022-09-04T14:46:28.192080Z",
"structure_string": "K4 Rb4 Mn4 V8 O28\n1.0\n8.700949 0.000000 0.000000\n0.000000 8.700949 0.000000\n0.000000 0.000000 11.785426\nK Rb Mn V O\n4 4 4 8 28\ndirect\n0.180911 0.819089 0.000000 K\n0.819089 0.180911 0.000000 K\n0.680911 0.680911 0.500000 K\n0.319089 0.319089 0.500000 K\n0.353256 0.353256 0.000000 Rb\n0.646744 0.646744 0.000000 Rb\n0.146744 0.853256 0.500000 Rb\n0.853256 0.146744 0.500000 Rb\n0.000000 0.500000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.139944 0.139944 0.211602 V\n0.860056 0.860056 0.788398 V\n0.860056 0.860056 0.211602 V\n0.360056 0.639944 0.711602 V\n0.360056 0.639944 0.288398 V\n0.139944 0.139944 0.788398 V\n0.639944 0.360056 0.288398 V\n0.639944 0.360056 0.711602 V\n0.000000 0.000000 0.156711 O\n0.000000 0.000000 0.843289 O\n0.500000 0.500000 0.656711 O\n0.500000 0.500000 0.343289 O\n0.087127 0.318588 0.157467 O\n0.912873 0.681412 0.842533 O\n0.912873 0.681412 0.157467 O\n0.181412 0.587127 0.657467 O\n0.412873 0.818588 0.342533 O\n0.087127 0.318588 0.842533 O\n0.818588 0.412873 0.342533 O\n0.587127 0.181412 0.657467 O\n0.818588 0.412873 0.657467 O\n0.587127 0.181412 0.342533 O\n0.181412 0.587127 0.342533 O\n0.412873 0.818588 0.657467 O\n0.318588 0.087127 0.842533 O\n0.681412 0.912873 0.157467 O\n0.681412 0.912873 0.842533 O\n0.318588 0.087127 0.157467 O\n0.142235 0.142235 0.354320 O\n0.857765 0.857765 0.645680 O\n0.857765 0.857765 0.354320 O\n0.357765 0.642235 0.854320 O\n0.357765 0.642235 0.145680 O\n0.142235 0.142235 0.645680 O\n0.642235 0.357765 0.145680 O\n0.642235 0.357765 0.854320 O\n",
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"volume": 892.2335125793339,
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"formula_full": "K4 Rb4 Mn4 V8 O28",
"formula_reduced": "KRbMnV2O7",
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"spacegroup": 136
},
{
"id": "mp-1218141",
"created_at": "2022-09-04T14:40:02.570261Z",
"structure_string": "Ta2 O5\n1.0\n-0.156866 3.397157 -0.005157\n-0.030996 -0.003641 3.860131\n8.205895 -0.321759 -0.041244\nTa O\n2 5\ndirect\n0.907262 0.008562 0.980151 Ta\n0.511287 0.996231 0.538261 Ta\n0.992122 0.506614 0.958132 O\n0.493677 0.493482 0.547910 O\n0.472474 0.008580 0.101431 O\n0.982889 0.986187 0.430121 O\n0.580289 0.000344 0.773994 O\n",
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"elements": [
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"volume": 107.40836193756338,
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"formula_full": "Ta2 O5",
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{
"id": "mp-650024",
"created_at": "2022-09-04T14:48:00.679400Z",
"structure_string": "Rb2 Li2 Bi4 Mo8 O32\n1.0\n6.578107 2.688578 0.000000\n-6.578107 2.688578 0.000000\n0.000000 0.909951 19.846858\nRb Li Bi Mo O\n2 2 4 8 32\ndirect\n0.969073 0.030927 0.250000 Rb\n0.030927 0.969073 0.750000 Rb\n0.685560 0.314440 0.250000 Li\n0.314440 0.685560 0.750000 Li\n0.847869 0.144554 0.035930 Bi\n0.855446 0.152131 0.464070 Bi\n0.152131 0.855446 0.964070 Bi\n0.144554 0.847869 0.535930 Bi\n0.751019 0.265962 0.850576 Mo\n0.543988 0.419142 0.092621 Mo\n0.248981 0.734038 0.149424 Mo\n0.419142 0.543988 0.592621 Mo\n0.580858 0.456012 0.407379 Mo\n0.456012 0.580858 0.907379 Mo\n0.734038 0.248981 0.649424 Mo\n0.265962 0.751019 0.350576 Mo\n0.174231 0.514017 0.544480 O\n0.064113 0.477806 0.213644 O\n0.522194 0.935887 0.286356 O\n0.595530 0.898294 0.134516 O\n0.233370 0.270718 0.960758 O\n0.067821 0.584656 0.069227 O\n0.101706 0.404470 0.365484 O\n0.825769 0.485983 0.455520 O\n0.013926 0.728901 0.326487 O\n0.773350 0.689495 0.896313 O\n0.404470 0.101706 0.865484 O\n0.766630 0.729282 0.039242 O\n0.270718 0.233370 0.460758 O\n0.485983 0.825769 0.955520 O\n0.584656 0.067821 0.569227 O\n0.729282 0.766630 0.539242 O\n0.415344 0.932179 0.430773 O\n0.486398 0.302502 0.329183 O\n0.513602 0.697498 0.670817 O\n0.697498 0.513602 0.170817 O\n0.302502 0.486398 0.829183 O\n0.728901 0.013926 0.826487 O\n0.689495 0.773350 0.396313 O\n0.310505 0.226650 0.603687 O\n0.514017 0.174231 0.044480 O\n0.932179 0.415344 0.930773 O\n0.898294 0.595530 0.634516 O\n0.986074 0.271099 0.673513 O\n0.477806 0.064113 0.713644 O\n0.271099 0.986074 0.173513 O\n0.935887 0.522194 0.786356 O\n0.226650 0.310505 0.103687 O\n",
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"elements": [
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"formula_full": "Rb2 Li2 Bi4 Mo8 O32",
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"spacegroup": 15
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{
"id": "mp-861513",
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"structure_string": "Rb10 Si2 H2 O10\n1.0\n5.511038 3.746511 0.000000\n-5.511038 3.746511 0.000000\n0.000000 3.529938 11.656719\nRb Si H O\n10 2 2 10\ndirect\n0.267038 0.267038 0.968302 Rb\n0.614344 0.093119 0.802153 Rb\n0.093119 0.614344 0.802153 Rb\n0.786850 0.786850 0.602338 Rb\n0.693581 0.306419 0.500000 Rb\n0.306419 0.693581 0.500000 Rb\n0.213150 0.213150 0.397662 Rb\n0.906881 0.385656 0.197847 Rb\n0.385656 0.906881 0.197847 Rb\n0.732962 0.732962 0.031698 Rb\n0.169755 0.169755 0.695299 Si\n0.830245 0.830245 0.304701 Si\n0.783055 0.216945 0.000000 H\n0.216945 0.783055 0.000000 H\n0.694661 0.305339 0.000000 O\n0.305339 0.694661 0.000000 O\n0.021018 0.021018 0.827392 O\n0.390263 0.390263 0.700459 O\n0.252843 0.005979 0.625056 O\n0.005979 0.252843 0.625056 O\n0.994021 0.747157 0.374944 O\n0.747157 0.994021 0.374944 O\n0.609737 0.609737 0.299541 O\n0.978982 0.978982 0.172608 O\n",
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"elements": [
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"formula_full": "Rb10 Si2 H2 O10",
"formula_reduced": "Rb5SiHO5",
"formula_anonymous": "ABC5D5",
"energy": -126.61940928,
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"spacegroup": 12
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{
"id": "mp-16159",
"created_at": "2022-09-04T14:47:09.623806Z",
"structure_string": "Pr16 Si8 S12 O28\n1.0\n-6.054098 6.054098 7.166619\n6.054098 -6.054098 7.166619\n6.054098 6.054098 -7.166619\nPr Si S O\n16 8 12 28\ndirect\n0.421323 0.921323 0.842647 Pr\n0.671323 0.328677 0.000000 Pr\n0.328677 0.671323 0.000000 Pr\n0.078677 0.578677 0.157353 Pr\n0.328677 0.328677 0.657353 Pr\n0.078677 0.921323 0.500000 Pr\n0.421323 0.578677 0.500000 Pr\n0.671323 0.671323 0.342647 Pr\n0.031674 0.794683 0.763009 Pr\n0.031674 0.268666 0.236991 Pr\n0.205317 0.968326 0.236991 Pr\n0.018666 0.281674 0.736991 Pr\n0.544683 0.281674 0.263009 Pr\n0.718326 0.981334 0.263009 Pr\n0.718326 0.455317 0.736991 Pr\n0.731334 0.968326 0.763009 Pr\n0.277282 0.401299 0.124017 Si\n0.277282 0.153265 0.875983 Si\n0.598701 0.722718 0.875983 Si\n0.903265 0.527282 0.375983 Si\n0.151299 0.527282 0.624017 Si\n0.472718 0.096735 0.624017 Si\n0.472718 0.848701 0.375983 Si\n0.846735 0.722718 0.124017 Si\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.875000 0.975974 0.600974 S\n0.725974 0.625000 0.600974 S\n0.024026 0.125000 0.399026 S\n0.375000 0.274026 0.399026 S\n0.875000 0.274026 0.899026 S\n0.024026 0.625000 0.899026 S\n0.725974 0.125000 0.100974 S\n0.375000 0.975974 0.100974 S\n0.770763 0.770763 0.000000 O\n0.520763 0.020763 0.500000 O\n0.979237 0.479237 0.500000 O\n0.229237 0.229237 0.000000 O\n0.200300 0.974143 0.773843 O\n0.200300 0.426457 0.226157 O\n0.025857 0.799700 0.226157 O\n0.176457 0.450300 0.726157 O\n0.724143 0.450300 0.273843 O\n0.549700 0.823543 0.273843 O\n0.549700 0.275857 0.726157 O\n0.573543 0.799700 0.773843 O\n0.300269 0.059358 0.522034 O\n0.537323 0.778234 0.477966 O\n0.940642 0.699731 0.477966 O\n0.528234 0.550269 0.740911 O\n0.809358 0.787323 0.259089 O\n0.449731 0.471766 0.259089 O\n0.212677 0.190642 0.740911 O\n0.221766 0.462677 0.522034 O\n0.449731 0.190642 0.977966 O\n0.212677 0.471766 0.022034 O\n0.809358 0.550269 0.022034 O\n0.221766 0.699731 0.759089 O\n0.940642 0.462677 0.240911 O\n0.300269 0.778234 0.240911 O\n0.537323 0.059358 0.759089 O\n0.528234 0.787323 0.977966 O\n",
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"elements": [
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"volume": 1050.6866193490869,
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"formula_full": "Pr16 Si8 S12 O28",
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"spacegroup": 141
},
{
"id": "mp-1030454",
"created_at": "2022-09-04T14:44:28.570323Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n1.719579 -2.978399 0.000000\n1.719579 2.978399 0.000000\n0.000000 0.000000 39.208343\nTe Mo W Se\n4 1 3 4\ndirect\n0.000000 0.000000 0.329327 Te\n0.333333 0.666667 0.422120 Te\n0.333333 0.666667 0.517262 Te\n0.000000 0.000000 0.234189 Te\n0.000000 0.000000 0.093915 Mo\n0.000000 0.000000 0.469718 W\n0.333333 0.666667 0.281751 W\n0.333333 0.666667 0.657554 W\n0.000000 0.000000 0.699390 Se\n0.333333 0.666667 0.052184 Se\n0.333333 0.666667 0.135656 Se\n0.000000 0.000000 0.615682 Se\n",
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