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{
"id": "mp-1235169",
"created_at": "2022-09-04T14:48:30.608576Z",
"structure_string": "Ba4 Li1 Rh4 O12\n1.0\n5.905716 -0.066742 -0.123346\n-3.010673 5.083872 0.122317\n-0.194748 0.109997 9.984847\nBa Li Rh O\n4 1 4 12\ndirect\n0.668913 0.331778 0.736155 Ba\n0.282736 0.717402 0.286192 Ba\n0.972899 0.028053 0.517373 Ba\n0.028137 0.970865 0.981611 Ba\n0.467790 0.530132 0.117524 Li\n0.357249 0.642013 0.889715 Rh\n0.643085 0.357322 0.384507 Rh\n0.703050 0.295800 0.112783 Rh\n0.317336 0.683080 0.615612 Rh\n0.180974 0.365584 0.741399 O\n0.809832 0.191182 0.290420 O\n0.373957 0.195334 0.224066 O\n0.634553 0.817584 0.741984 O\n0.192724 0.808496 0.771834 O\n0.803749 0.625257 0.223820 O\n0.439979 0.041499 0.512992 O\n0.556198 0.437863 0.958965 O\n0.555929 0.915663 0.039542 O\n0.458525 0.538293 0.476828 O\n0.959355 0.563278 0.512582 O\n0.082616 0.443521 0.039097 O\n",
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"formula_full": "Ba4 Li1 Rh4 O12",
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{
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"structure_string": "Sr1 Mg14 W1\n1.0\n6.490436 -0.006891 0.000000\n-3.251186 5.631219 0.000000\n0.000000 0.000000 10.270449\nSr Mg W\n1 14 1\ndirect\n0.154164 0.327082 0.125000 Sr\n0.171479 0.335739 0.625000 Mg\n0.163729 0.831864 0.625000 Mg\n0.653765 0.319679 0.125000 Mg\n0.664616 0.339215 0.625000 Mg\n0.653765 0.834085 0.125000 Mg\n0.664616 0.825400 0.625000 Mg\n0.333106 0.151070 0.375712 Mg\n0.333106 0.151070 0.874288 Mg\n0.333106 0.682037 0.375712 Mg\n0.333106 0.682037 0.874288 Mg\n0.823448 0.161724 0.391814 Mg\n0.823448 0.161724 0.858186 Mg\n0.850120 0.675060 0.355773 Mg\n0.850120 0.675060 0.894227 Mg\n0.194308 0.847154 0.125000 W\n",
"nsites": 16,
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"elements": [
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"density": 2.707755542495286,
"density_atomic": 0.042650149644351446,
"volume": 375.1452253607515,
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"formula_full": "Sr1 Mg14 W1",
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"updated_at": "2021-11-28T01:39:51.959000Z",
"spacegroup": 38
},
{
"id": "mp-772750",
"created_at": "2022-09-04T14:48:30.621238Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n6.424889 0.000000 0.000000\n0.000000 5.067500 0.000000\n0.000000 0.312810 8.309200\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.497869 0.017436 0.000389 Li\n0.183165 0.456231 0.172141 Li\n0.443083 0.446821 0.497916 Li\n0.943083 0.553179 0.502084 Li\n0.683165 0.543769 0.827859 Li\n0.997869 0.982564 0.999611 Li\n0.748696 0.023307 0.280509 Mg\n0.248696 0.976693 0.719491 Mg\n0.247267 0.963508 0.332834 P\n0.747267 0.036492 0.667166 P\n0.740424 0.502835 0.139480 C\n0.240424 0.497165 0.860520 C\n0.730456 0.324470 0.031026 O\n0.769198 0.748756 0.094826 O\n0.062171 0.089485 0.234169 O\n0.443495 0.009566 0.229680 O\n0.726622 0.434660 0.291531 O\n0.207607 0.663734 0.367226 O\n0.274548 0.109148 0.492829 O\n0.774548 0.890852 0.507171 O\n0.707607 0.336266 0.632774 O\n0.226622 0.565340 0.708469 O\n0.943495 0.990434 0.770320 O\n0.562171 0.910515 0.765831 O\n0.269198 0.251244 0.905174 O\n0.230456 0.675530 0.968974 O\n",
"nsites": 26,
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"elements": [
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"Mg",
"P",
"C",
"O"
],
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"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -180.46081898,
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},
{
"id": "mp-768859",
"created_at": "2022-09-04T14:48:30.628836Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.442349 0.000000 0.000000\n0.000000 8.513575 0.000000\n0.000000 0.686564 10.067658\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.902985 0.617136 Li\n0.979902 0.752294 0.880742 Li\n0.520098 0.752294 0.880742 Li\n0.979306 0.738323 0.364042 Li\n0.520694 0.738323 0.364042 Li\n0.479306 0.261677 0.635958 Li\n0.020694 0.261677 0.635958 Li\n0.479902 0.247706 0.119258 Li\n0.020098 0.247706 0.119258 Li\n0.250000 0.097015 0.382864 Li\n0.250000 0.661345 0.607366 Mn\n0.250000 0.658810 0.101377 Mn\n0.750000 0.341190 0.898623 Mn\n0.750000 0.338655 0.392634 Mn\n0.750000 0.585746 0.638877 P\n0.750000 0.581611 0.136748 P\n0.250000 0.418389 0.863252 P\n0.250000 0.414254 0.361123 P\n0.250000 0.964187 0.639448 C\n0.250000 0.953517 0.146293 C\n0.750000 0.046483 0.853707 C\n0.750000 0.035813 0.360552 C\n0.250000 0.924090 0.516846 O\n0.750000 0.903851 0.814836 O\n0.250000 0.919830 0.025545 O\n0.250000 0.848010 0.732769 O\n0.750000 0.892829 0.331776 O\n0.250000 0.834988 0.240120 O\n0.936276 0.688036 0.585571 O\n0.563724 0.688036 0.585571 O\n0.940108 0.673580 0.079287 O\n0.559892 0.673580 0.079287 O\n0.250000 0.591464 0.905190 O\n0.750000 0.570216 0.792966 O\n0.250000 0.580661 0.413689 O\n0.750000 0.572777 0.291862 O\n0.250000 0.427223 0.708138 O\n0.750000 0.419339 0.586311 O\n0.250000 0.429784 0.207034 O\n0.750000 0.408536 0.094810 O\n0.059892 0.326420 0.920713 O\n0.440108 0.326420 0.920713 O\n0.436276 0.311964 0.414429 O\n0.063724 0.311964 0.414429 O\n0.750000 0.165012 0.759880 O\n0.250000 0.107171 0.668224 O\n0.750000 0.151990 0.267231 O\n0.750000 0.080170 0.974455 O\n0.250000 0.096149 0.185164 O\n0.750000 0.075910 0.483154 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7338084052101457,
"density_atomic": 0.09054934974961394,
"volume": 552.1850807129973,
"volume_molar": 6.650672563251263,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.21301914,
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"updated_at": "2021-11-28T01:40:00.311000Z",
"spacegroup": 11
},
{
"id": "mp-1205541",
"created_at": "2022-09-04T14:48:30.630667Z",
"structure_string": "Na1 Sc1 Tl2 F6\n1.0\n0.000000 4.375721 4.375721\n4.375721 0.000000 4.375721\n4.375721 4.375721 0.000000\nNa Sc Tl F\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.766859 0.233141 0.233141 F\n0.233141 0.766859 0.766859 F\n0.233141 0.766859 0.233141 F\n0.766859 0.233141 0.766859 F\n0.233141 0.233141 0.766859 F\n0.766859 0.766859 0.233141 F\n",
"nsites": 10,
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"elements": [
"Na",
"Sc",
"Tl",
"F"
],
"chemical_system": "F-Na-Sc-Tl",
"density": 5.85381763321985,
"density_atomic": 0.0596789446775114,
"volume": 167.5632847403259,
"volume_molar": 10.090896869142028,
"formula_full": "Na1 Sc1 Tl2 F6",
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"formula_anonymous": "ABC2D6",
"energy": -55.39351746,
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"spacegroup": 225
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{
"id": "mp-23800",
"created_at": "2022-09-04T14:48:30.632063Z",
"structure_string": "K16 H16 S16 O64\n1.0\n8.477323 0.000000 0.000000\n0.000000 10.023381 0.000000\n0.000000 0.000000 19.381962\nK H S O\n16 16 16 64\ndirect\n0.123435 0.318012 0.381093 K\n0.623435 0.181988 0.618907 K\n0.876565 0.818012 0.118907 K\n0.376565 0.681988 0.881093 K\n0.876565 0.681988 0.618907 K\n0.376565 0.818012 0.381093 K\n0.123435 0.181988 0.881093 K\n0.623435 0.318012 0.118907 K\n0.616462 0.180254 0.375359 K\n0.116462 0.319746 0.624641 K\n0.383538 0.680254 0.124641 K\n0.883538 0.819746 0.875359 K\n0.383538 0.819746 0.624641 K\n0.883538 0.680254 0.375359 K\n0.616462 0.319746 0.875359 K\n0.116462 0.180254 0.124641 K\n0.769693 0.063375 0.224663 H\n0.269693 0.436625 0.775337 H\n0.230307 0.563375 0.275337 H\n0.730307 0.936625 0.724663 H\n0.230307 0.936625 0.775337 H\n0.730307 0.563375 0.224663 H\n0.769693 0.436625 0.724663 H\n0.269693 0.063375 0.275337 H\n0.910176 0.097918 0.498685 H\n0.410176 0.402082 0.501315 H\n0.089824 0.597918 0.001315 H\n0.589824 0.902082 0.998685 H\n0.089824 0.902082 0.501315 H\n0.589824 0.597918 0.498685 H\n0.910176 0.402082 0.998685 H\n0.410176 0.097918 0.001315 H\n0.516674 0.018911 0.206483 S\n0.016674 0.481089 0.793517 S\n0.483326 0.518911 0.293517 S\n0.983326 0.981089 0.706483 S\n0.483326 0.981089 0.793517 S\n0.983326 0.518911 0.206483 S\n0.516674 0.481089 0.706483 S\n0.016674 0.018911 0.293517 S\n0.756211 0.922230 0.497155 S\n0.256211 0.577770 0.502845 S\n0.243789 0.422230 0.002845 S\n0.743789 0.077770 0.997155 S\n0.243789 0.077770 0.502845 S\n0.743789 0.422230 0.497155 S\n0.756211 0.577770 0.997155 S\n0.256211 0.922230 0.002845 S\n0.578110 0.892861 0.179997 O\n0.078110 0.607139 0.820003 O\n0.421890 0.392861 0.320003 O\n0.921890 0.107139 0.679997 O\n0.421890 0.107139 0.820003 O\n0.921890 0.392861 0.179997 O\n0.578110 0.607139 0.679997 O\n0.078110 0.892861 0.320003 O\n0.421192 0.096560 0.158475 O\n0.921192 0.403440 0.841525 O\n0.578808 0.596560 0.341525 O\n0.078808 0.903440 0.658475 O\n0.578808 0.903440 0.841525 O\n0.078808 0.596560 0.158475 O\n0.421192 0.403440 0.658475 O\n0.921192 0.096560 0.341525 O\n0.434878 0.001720 0.274226 O\n0.934878 0.498279 0.725774 O\n0.565122 0.501721 0.225774 O\n0.065122 0.998279 0.774226 O\n0.565122 0.998279 0.725774 O\n0.065122 0.501721 0.274226 O\n0.434878 0.498279 0.774226 O\n0.934878 0.001720 0.225774 O\n0.663189 0.113485 0.223211 O\n0.163189 0.386515 0.776789 O\n0.336811 0.613485 0.276789 O\n0.836811 0.886515 0.723211 O\n0.336811 0.886515 0.776789 O\n0.836811 0.613485 0.223211 O\n0.663189 0.386515 0.723211 O\n0.163189 0.113485 0.276789 O\n0.666792 0.899142 0.433794 O\n0.166792 0.600858 0.566206 O\n0.333208 0.399142 0.066206 O\n0.833208 0.100858 0.933794 O\n0.333208 0.100858 0.566206 O\n0.833208 0.399142 0.433794 O\n0.666792 0.600858 0.933794 O\n0.166792 0.899142 0.066206 O\n0.667733 0.895338 0.560430 O\n0.167733 0.604662 0.439570 O\n0.332267 0.395338 0.939570 O\n0.832267 0.104662 0.060430 O\n0.332267 0.104662 0.439570 O\n0.832267 0.395338 0.560430 O\n0.667733 0.604662 0.060430 O\n0.167733 0.895338 0.939570 O\n0.911251 0.853932 0.496233 O\n0.411251 0.646068 0.503767 O\n0.088749 0.353932 0.003767 O\n0.588749 0.146068 0.996233 O\n0.088749 0.146068 0.503767 O\n0.588749 0.353932 0.496233 O\n0.911251 0.646068 0.996233 O\n0.411251 0.853932 0.003767 O\n0.792203 0.079114 0.498792 O\n0.292203 0.420886 0.501208 O\n0.207797 0.579114 0.001208 O\n0.707797 0.920886 0.998792 O\n0.207797 0.920886 0.501208 O\n0.707797 0.579114 0.498792 O\n0.792203 0.420886 0.998792 O\n0.292203 0.079114 0.001208 O\n",
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"formula_full": "K16 H16 S16 O64",
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{
"id": "mp-1048114",
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"structure_string": "Ba4 Cr4 F28\n1.0\n10.000995 0.000000 0.000000\n0.000000 5.522784 0.000000\n0.000000 0.779259 9.947848\nBa Cr F\n4 4 28\ndirect\n0.292144 0.743037 0.492935 Ba\n0.792144 0.256963 0.007065 Ba\n0.707856 0.256963 0.507065 Ba\n0.207856 0.743037 0.992935 Ba\n0.613222 0.813398 0.811653 Cr\n0.386778 0.186602 0.188347 Cr\n0.886778 0.813398 0.311653 Cr\n0.113222 0.186602 0.688347 Cr\n0.449665 0.908847 0.128671 F\n0.039816 0.659184 0.363130 F\n0.690803 0.536019 0.759467 F\n0.309197 0.463981 0.240533 F\n0.453085 0.106404 0.359509 F\n0.806995 0.744344 0.478111 F\n0.764187 0.992931 0.759457 F\n0.953085 0.893596 0.140491 F\n0.460184 0.659184 0.863130 F\n0.190803 0.463981 0.740533 F\n0.050335 0.908847 0.628671 F\n0.550335 0.091153 0.871329 F\n0.264187 0.007069 0.740543 F\n0.968068 0.592821 0.915409 F\n0.546915 0.893596 0.640491 F\n0.046915 0.106404 0.859509 F\n0.235813 0.007069 0.240543 F\n0.949665 0.091153 0.371329 F\n0.468068 0.407179 0.584591 F\n0.960184 0.340816 0.636870 F\n0.031932 0.407179 0.084591 F\n0.735813 0.992931 0.259457 F\n0.531932 0.592821 0.415409 F\n0.306995 0.255656 0.021889 F\n0.193005 0.255656 0.521889 F\n0.693005 0.744344 0.978111 F\n0.539816 0.340816 0.136870 F\n0.809197 0.536019 0.259467 F\n",
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{
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