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{
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"results": [
{
"id": "mp-757236",
"created_at": "2022-09-04T14:44:57.697247Z",
"structure_string": "Li6 Mn1 Ni1 P2 C2 O14\n1.0\n8.515213 0.102122 0.000275\n0.454047 4.978701 0.000006\n0.000212 -0.000006 6.499774\nLi Mn Ni P C O\n6 1 1 2 2 14\ndirect\n0.102368 0.791051 0.249886 Li\n0.271171 0.263783 0.018139 Li\n0.271162 0.263788 0.481754 Li\n0.728753 0.733947 0.517651 Li\n0.728708 0.733996 0.982336 Li\n0.895468 0.208306 0.749993 Li\n0.658717 0.220606 0.250017 Mn\n0.333036 0.792119 0.750113 Ni\n0.407876 0.729416 0.250019 P\n0.586298 0.264769 0.750056 P\n0.043740 0.683425 0.749984 C\n0.963987 0.322587 0.249954 C\n0.071393 0.933197 0.750033 O\n0.107225 0.389937 0.249843 O\n0.166538 0.502632 0.749939 O\n0.307263 0.839756 0.062476 O\n0.307282 0.839824 0.437578 O\n0.422462 0.160072 0.750070 O\n0.422003 0.415089 0.250039 O\n0.563310 0.579536 0.750008 O\n0.576365 0.817144 0.249983 O\n0.691913 0.159679 0.934692 O\n0.691915 0.159580 0.565421 O\n0.844571 0.509983 0.250052 O\n0.901360 0.611568 0.749986 O\n0.935123 0.074211 0.249976 O\n",
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],
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"density_atomic": 0.09445800965648574,
"volume": 275.2545823753208,
"volume_molar": 6.375468614996912,
"formula_full": "Li6 Mn1 Ni1 P2 C2 O14",
"formula_reduced": "Li6MnNiP2(CO7)2",
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"energy": -186.13889481,
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"updated_at": "2021-11-28T01:36:46.317000Z",
"spacegroup": 6
},
{
"id": "mp-738695",
"created_at": "2022-09-04T14:44:58.554642Z",
"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",
"nsites": 96,
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"elements": [
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"Os",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Os",
"density": 2.572545366578076,
"density_atomic": 0.1006620326313412,
"volume": 953.6862855887765,
"volume_molar": 5.982534429892886,
"formula_full": "H48 Os4 C16 N4 O12 F12",
"formula_reduced": "H12OsC4N(OF)3",
"formula_anonymous": "ABC3D3E4F12",
"energy": -541.8535876899999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.197000Z",
"spacegroup": 15
},
{
"id": "mp-1199356",
"created_at": "2022-09-04T14:44:53.239452Z",
"structure_string": "La4 H24 C8 S4 N4 O36\n1.0\n9.085300 0.000000 0.000000\n0.000000 6.732020 0.000000\n0.000000 5.651208 14.371866\nLa H C S N O\n4 24 8 4 4 36\ndirect\n0.235777 0.338016 0.409308 La\n0.264223 0.338016 0.909308 La\n0.764223 0.661984 0.590692 La\n0.735777 0.661984 0.090692 La\n0.188521 0.918363 0.662428 H\n0.311479 0.918363 0.162428 H\n0.811479 0.081637 0.337572 H\n0.688521 0.081637 0.837572 H\n0.052982 0.094375 0.657766 H\n0.447018 0.094375 0.157766 H\n0.947018 0.905625 0.342234 H\n0.552982 0.905625 0.842234 H\n0.132153 0.958067 0.759865 H\n0.367847 0.958067 0.259865 H\n0.867847 0.041933 0.240135 H\n0.632153 0.041933 0.740135 H\n0.468474 0.279824 0.577102 H\n0.031526 0.279824 0.077102 H\n0.531526 0.720176 0.422898 H\n0.968474 0.720176 0.922898 H\n0.465393 0.051596 0.573342 H\n0.034607 0.051596 0.073342 H\n0.534607 0.948404 0.426658 H\n0.965393 0.948404 0.926658 H\n0.225165 0.153046 0.679791 H\n0.274835 0.153046 0.179791 H\n0.774835 0.846954 0.320209 H\n0.725165 0.846954 0.820209 H\n0.532459 0.580997 0.282225 C\n0.967541 0.580997 0.782225 C\n0.467541 0.419003 0.717775 C\n0.032459 0.419003 0.217775 C\n0.525886 0.361874 0.270463 C\n0.974114 0.361874 0.770463 C\n0.474114 0.638126 0.729537 C\n0.025886 0.638126 0.229537 C\n0.164957 0.742752 0.523555 S\n0.335043 0.742752 0.023555 S\n0.835043 0.257248 0.476445 S\n0.664957 0.257248 0.976445 S\n0.150881 0.031546 0.689676 N\n0.349119 0.031546 0.189676 N\n0.849119 0.968454 0.310324 N\n0.650881 0.968454 0.810324 N\n0.233136 0.568702 0.499270 O\n0.266864 0.568702 0.999270 O\n0.766864 0.431298 0.500730 O\n0.733136 0.431298 0.000730 O\n0.228832 0.950356 0.461563 O\n0.271168 0.950356 0.961563 O\n0.771168 0.049644 0.538437 O\n0.728832 0.049644 0.038437 O\n0.444747 0.219699 0.327082 O\n0.055253 0.219699 0.827082 O\n0.555253 0.780301 0.672918 O\n0.944747 0.780301 0.172918 O\n0.415837 0.190564 0.548509 O\n0.084163 0.190564 0.048509 O\n0.584163 0.809436 0.451491 O\n0.915837 0.809436 0.951491 O\n0.446778 0.606543 0.342737 O\n0.053222 0.606543 0.842737 O\n0.553222 0.393457 0.657263 O\n0.946778 0.393457 0.157263 O\n0.120318 0.280456 0.269240 O\n0.379682 0.280456 0.769240 O\n0.879682 0.719544 0.730760 O\n0.620318 0.719544 0.230760 O\n0.997585 0.253975 0.493252 O\n0.502415 0.253975 0.993252 O\n0.002415 0.746025 0.506748 O\n0.497585 0.746025 0.006748 O\n0.100058 0.657575 0.295465 O\n0.399942 0.657575 0.795465 O\n0.899942 0.342425 0.704535 O\n0.600058 0.342425 0.204535 O\n0.195716 0.707131 0.622195 O\n0.304284 0.707131 0.122195 O\n0.804284 0.292869 0.377805 O\n0.695716 0.292869 0.877805 O\n",
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"elements": [
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"C",
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],
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"density_atomic": 0.09101063776095555,
"volume": 879.0181232453771,
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"formula_full": "La4 H24 C8 S4 N4 O36",
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"updated_at": "2021-11-28T01:36:40.666000Z",
"spacegroup": 14
},
{
"id": "mp-1235093",
"created_at": "2022-09-04T14:44:52.183532Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.033569 -0.015654 -0.234637\n-3.030323 5.212060 0.234121\n-0.532551 0.304554 15.394460\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.310542 0.690406 0.366770 Ba\n0.347766 0.653387 0.782027 Ba\n0.668390 0.332794 0.636797 Ba\n0.696521 0.304481 0.905999 Ba\n0.378489 0.622487 0.034475 Ba\n0.628764 0.371173 0.223068 Ba\n0.205431 0.793360 0.173532 Li\n0.023645 0.977144 0.815949 Nb\n0.949706 0.050755 0.183904 Nb\n0.019587 0.980448 0.001250 Ir\n0.657594 0.343214 0.426454 Cl\n0.336422 0.664728 0.574822 Cl\n0.189732 0.283059 0.906718 O\n0.345452 0.137857 0.757728 O\n0.102996 0.395732 0.226769 O\n0.869500 0.655041 0.757971 O\n0.853777 0.140080 0.753030 O\n0.855253 0.714858 0.105162 O\n0.100629 0.901268 0.269847 O\n0.284610 0.145661 0.105209 O\n0.851046 0.147106 0.063473 O\n0.717494 0.807465 0.906770 O\n0.605080 0.896022 0.227087 O\n0.178657 0.824808 0.920188 O\n",
"nsites": 24,
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],
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"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.73375399,
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},
{
"id": "mp-1233549",
"created_at": "2022-09-04T14:44:53.636550Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.426595 3.081425 -2.187501\n4.427355 -3.154699 -2.369046\n0.552930 -0.172418 -8.411058\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.581381 0.411594 0.498075 K\n0.974103 0.489991 0.700402 Mg\n0.001589 0.480781 0.029885 Ni\n0.501245 0.031044 0.998043 Ni\n0.673904 0.825164 0.792981 H\n0.309692 0.294642 0.263066 H\n0.448475 0.463253 0.060366 H\n0.917680 0.890564 0.266648 Se\n0.135382 0.979995 0.695862 Se\n0.768483 0.749616 0.487865 O\n0.213672 0.255089 0.516194 O\n0.247334 0.794392 0.214695 O\n0.796373 0.221089 0.221600 O\n0.810197 0.175465 0.785537 O\n0.087499 0.834549 0.584269 O\n0.678834 0.674526 0.909686 O\n0.339484 0.337817 0.127733 O\n0.814196 0.794323 0.149571 O\n0.226814 0.286725 0.861854 O\n",
"nsites": 19,
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],
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"density": 3.7158059922653672,
"density_atomic": 0.08474015714934195,
"volume": 224.21483083298182,
"volume_molar": 7.106596167135813,
"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -107.84831939,
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"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:36:40.488000Z",
"spacegroup": 29
},
{
"id": "mp-1196751",
"created_at": "2022-09-04T14:44:31.309155Z",
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]
}