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{
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"results": [
{
"id": "mp-849626",
"created_at": "2022-09-04T14:45:11.303650Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.701294 -0.064524 -0.059527\n0.063371 9.765844 0.025773\n-2.431229 0.040507 11.009365\nLi Mn P O\n6 8 16 56\ndirect\n0.142900 0.441927 0.521841 Li\n0.414026 0.595601 0.977920 Li\n0.392921 0.955760 0.501575 Li\n0.914168 0.905677 0.978223 Li\n0.828918 0.591294 0.454285 Li\n0.873544 0.277750 0.546091 Li\n0.198814 0.929942 0.671448 Mn\n0.262423 0.219639 0.829712 Mn\n0.221648 0.732985 0.161463 Mn\n0.300753 0.431791 0.326071 Mn\n0.700111 0.572095 0.673422 Mn\n0.757753 0.281582 0.829073 Mn\n0.727587 0.770355 0.165368 Mn\n0.796255 0.061654 0.330499 Mn\n0.021483 0.444931 0.758594 P\n0.116499 0.718074 0.879159 P\n0.069149 0.921811 0.246422 P\n0.122893 0.144925 0.426609 P\n0.379180 0.646631 0.575173 P\n0.427766 0.425794 0.758774 P\n0.519106 0.053975 0.749231 P\n0.383102 0.213135 0.116854 P\n0.615966 0.784728 0.882911 P\n0.477048 0.945180 0.246717 P\n0.570229 0.580185 0.243408 P\n0.622273 0.351590 0.413941 P\n0.875515 0.855923 0.573855 P\n0.925690 0.075990 0.758384 P\n0.880919 0.280764 0.119814 P\n0.983000 0.546484 0.253542 P\n0.015219 0.414639 0.626309 O\n0.034061 0.847350 0.573720 O\n0.074703 0.089786 0.733881 O\n0.105782 0.342809 0.850378 O\n0.096546 0.589778 0.785127 O\n0.194061 0.824102 0.816632 O\n0.221453 0.664111 0.997469 O\n0.024029 0.234800 0.099780 O\n0.128777 0.068065 0.300128 O\n0.079931 0.909362 0.113559 O\n0.136246 0.538260 0.225368 O\n0.179373 0.288157 0.414564 O\n0.176772 0.810343 0.309103 O\n0.211138 0.055409 0.527874 O\n0.292667 0.556923 0.473735 O\n0.320567 0.313760 0.694982 O\n0.326860 0.791031 0.585754 O\n0.365547 0.046075 0.779994 O\n0.364576 0.569622 0.699606 O\n0.418186 0.424712 0.890499 O\n0.475456 0.748694 0.904850 O\n0.291817 0.155440 0.997786 O\n0.312813 0.330154 0.171077 O\n0.402751 0.093695 0.215891 O\n0.421720 0.591203 0.266449 O\n0.393769 0.845790 0.153035 O\n0.513973 0.068814 0.617395 O\n0.465776 0.343508 0.418899 O\n0.537582 0.648574 0.570854 O\n0.478186 0.918060 0.376194 O\n0.600547 0.161735 0.837687 O\n0.575818 0.412911 0.730914 O\n0.600319 0.912920 0.791759 O\n0.690474 0.675728 0.821582 O\n0.724369 0.834683 0.001338 O\n0.526802 0.251885 0.092006 O\n0.581771 0.602601 0.112007 O\n0.630175 0.431072 0.287692 O\n0.630823 0.954249 0.219377 O\n0.688191 0.213511 0.405885 O\n0.683527 0.683589 0.313144 O\n0.715776 0.437258 0.516672 O\n0.790624 0.932633 0.462850 O\n0.828183 0.196407 0.694919 O\n0.820260 0.711980 0.587951 O\n0.865784 0.456305 0.782653 O\n0.909336 0.073721 0.887920 O\n0.858360 0.937893 0.693214 O\n0.976316 0.756500 0.900802 O\n0.787763 0.335498 0.000182 O\n0.808167 0.168913 0.180360 O\n0.901653 0.404821 0.213579 O\n0.903952 0.656381 0.168682 O\n0.919251 0.910232 0.266577 O\n0.965570 0.154042 0.434677 O\n0.987649 0.555610 0.387541 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9852973374107044,
"density_atomic": 0.08255995427601781,
"volume": 1041.6672435704274,
"volume_molar": 7.294263681235255,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -657.8954185700001,
"energy_per_atom": -7.64994672755814,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -606.07941857,
"band_gap": 0.0026999999999999,
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"is_magnetic": true,
"total_magnetization": 28.0001724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.252000Z",
"spacegroup": 1
},
{
"id": "mp-849629",
"created_at": "2022-09-04T14:41:08.785996Z",
"structure_string": "Mn12 O14 F10\n1.0\n5.675916 0.000000 0.000000\n0.000000 4.558699 0.000000\n0.000000 0.034883 15.371520\nMn O F\n12 14 10\ndirect\n0.150742 0.014408 0.407411 Mn\n0.839479 0.029738 0.243708 Mn\n0.160521 0.029738 0.743708 Mn\n0.846354 0.001665 0.576260 Mn\n0.849258 0.014408 0.907411 Mn\n0.153646 0.001665 0.076260 Mn\n0.351103 0.512510 0.591123 Mn\n0.348911 0.499266 0.920912 Mn\n0.651089 0.499266 0.420912 Mn\n0.364304 0.505534 0.260741 Mn\n0.648897 0.512510 0.091123 Mn\n0.635696 0.505534 0.760741 Mn\n0.113295 0.240690 0.301887 O\n0.117419 0.221042 0.634656 O\n0.112487 0.219127 0.967518 O\n0.882581 0.221042 0.134656 O\n0.887513 0.219127 0.467518 O\n0.886705 0.240690 0.801887 O\n0.602080 0.281512 0.313352 O\n0.397920 0.281512 0.813352 O\n0.381335 0.726864 0.363207 O\n0.618886 0.717343 0.530525 O\n0.618665 0.726864 0.863207 O\n0.381114 0.717343 0.030525 O\n0.610544 0.732879 0.197226 O\n0.389456 0.732879 0.697226 O\n0.379406 0.260015 0.153884 F\n0.383026 0.253568 0.486999 F\n0.616974 0.253568 0.986999 F\n0.620594 0.260015 0.653884 F\n0.118220 0.754718 0.513217 F\n0.875574 0.774448 0.347407 F\n0.881780 0.754718 0.013217 F\n0.127488 0.754671 0.189967 F\n0.124426 0.774448 0.847407 F\n0.872512 0.754671 0.689967 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.4807332363466115,
"density_atomic": 0.09051255179835639,
"volume": 397.7348918435169,
"volume_molar": 6.653376399569541,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.9415393,
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"band_gap": 0.0123000000000002,
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"updated_at": "2021-11-28T01:35:12.032000Z",
"spacegroup": 7
},
{
"id": "mp-849631",
"created_at": "2022-09-04T14:39:22.378586Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.965771 0.000000 0.000000\n-0.134098 5.879320 0.000000\n-0.001405 -0.148249 16.215824\nMn O F\n12 2 22\ndirect\n0.985844 0.829652 0.406861 Mn\n0.986975 0.144234 0.249915 Mn\n0.982767 0.818981 0.088728 Mn\n0.002081 0.830595 0.750427 Mn\n0.996887 0.167050 0.581432 Mn\n0.003712 0.170901 0.922069 Mn\n0.492210 0.673312 0.581251 Mn\n0.495080 0.671016 0.918294 Mn\n0.530712 0.669812 0.247380 Mn\n0.502381 0.353396 0.089221 Mn\n0.504160 0.330826 0.414789 Mn\n0.505877 0.328543 0.750078 Mn\n0.781866 0.883834 0.298237 O\n0.704367 0.612971 0.144764 O\n0.766451 0.895993 0.641151 F\n0.778021 0.891431 0.976096 F\n0.773699 0.117881 0.138146 F\n0.765150 0.102080 0.471966 F\n0.774169 0.105983 0.809101 F\n0.743681 0.381838 0.307244 F\n0.735146 0.606152 0.472684 F\n0.729863 0.397004 0.638982 F\n0.730312 0.606024 0.809345 F\n0.721219 0.393896 0.976495 F\n0.255828 0.602875 0.027219 F\n0.264800 0.385726 0.202772 F\n0.304117 0.625702 0.352616 F\n0.270864 0.392642 0.523500 F\n0.267731 0.394342 0.859586 F\n0.271152 0.604125 0.692764 F\n0.232872 0.893817 0.193101 F\n0.217535 0.887128 0.519513 F\n0.219351 0.115625 0.358518 F\n0.239008 0.113465 0.033974 F\n0.231870 0.898388 0.861384 F\n0.232240 0.102764 0.690395 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8905774284921577,
"density_atomic": 0.07604132788217303,
"volume": 473.4267667679665,
"volume_molar": 7.9195628584121796,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -264.01365759,
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"updated_at": "2021-11-28T01:34:31.346000Z",
"spacegroup": 1
},
{
"id": "mp-849632",
"created_at": "2022-09-04T14:47:39.788892Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.271403 0.000000 0.000000\n-0.065586 -9.073574 0.000000\n2.419191 4.491192 10.161176\nLi Fe B O\n5 8 8 24\ndirect\n0.647132 0.305561 0.586617 Li\n0.390423 0.045820 0.092280 Li\n0.082568 0.411741 0.839085 Li\n0.312098 0.678149 0.332251 Li\n0.581362 0.905598 0.840455 Li\n0.604054 0.592623 0.874871 Fe\n0.898677 0.891910 0.124902 Fe\n0.159651 0.482932 0.620148 Fe\n0.340763 0.035535 0.370881 Fe\n0.652819 0.973754 0.618947 Fe\n0.841982 0.508542 0.365639 Fe\n0.093991 0.092315 0.868373 Fe\n0.398535 0.399859 0.115135 Fe\n0.360694 0.364381 0.374846 B\n0.109012 0.768589 0.878457 B\n0.843669 0.842624 0.368978 B\n0.595959 0.261797 0.864629 B\n0.143938 0.146267 0.624020 B\n0.396575 0.740979 0.125638 B\n0.656004 0.641299 0.621597 B\n0.903883 0.220815 0.124777 B\n0.870522 0.790712 0.917780 O\n0.552955 0.533755 0.662322 O\n0.766820 0.084161 0.115639 O\n0.498243 0.241632 0.387985 O\n0.122691 0.388381 0.409385 O\n0.198456 0.616769 0.835159 O\n0.740726 0.384572 0.863323 O\n0.948609 0.945275 0.323512 O\n0.281686 0.890274 0.156472 O\n0.385613 0.118568 0.587322 O\n0.028199 0.284955 0.635810 O\n0.621824 0.730068 0.079106 O\n0.358683 0.285294 0.903351 O\n0.612543 0.876615 0.416737 O\n0.685974 0.105380 0.824124 O\n0.023901 0.030953 0.652176 O\n0.290208 0.618538 0.142597 O\n0.793461 0.366433 0.169530 O\n0.860023 0.599122 0.560000 O\n0.558679 0.789969 0.646620 O\n0.964962 0.707365 0.365422 O\n0.254991 0.901165 0.888372 O\n0.457911 0.475873 0.333889 O\n0.137986 0.206952 0.084884 O\n",
"nsites": 45,
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"elements": [
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],
"chemical_system": "B-Fe-Li-O",
"density": 3.252441217267012,
"density_atomic": 0.09258996823796607,
"volume": 486.0137751029918,
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"formula_full": "Li5 Fe8 B8 O24",
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"energy": -352.64350645,
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"updated_at": "2021-11-28T01:38:20.195000Z",
"spacegroup": 1
},
{
"id": "mp-849633",
"created_at": "2022-09-04T14:44:53.627133Z",
"structure_string": "Li4 Mn8 P16 O56\n1.0\n9.656881 -0.042073 0.187447\n0.083059 9.703103 0.083397\n-2.138972 0.098201 11.012343\nLi Mn P O\n4 8 16 56\ndirect\n0.599179 0.029939 0.496130 Li\n0.914847 0.910581 0.985738 Li\n0.846470 0.574484 0.470292 Li\n0.899991 0.287123 0.547873 Li\n0.201471 0.929288 0.661500 Mn\n0.280717 0.230819 0.839668 Mn\n0.221275 0.726178 0.163148 Mn\n0.304251 0.429609 0.340644 Mn\n0.696421 0.575345 0.676368 Mn\n0.770378 0.281242 0.831569 Mn\n0.712366 0.768154 0.165633 Mn\n0.806918 0.066566 0.329001 Mn\n0.022411 0.446945 0.750641 P\n0.119105 0.715290 0.878358 P\n0.072972 0.928577 0.248124 P\n0.132932 0.151789 0.427253 P\n0.374701 0.650591 0.577480 P\n0.427036 0.423694 0.754491 P\n0.529220 0.063068 0.760375 P\n0.381977 0.214867 0.123572 P\n0.610692 0.791603 0.890930 P\n0.474157 0.940616 0.251394 P\n0.567120 0.566838 0.242236 P\n0.628814 0.340541 0.415190 P\n0.874197 0.851537 0.575939 P\n0.933586 0.069512 0.756656 P\n0.885968 0.289556 0.114282 P\n0.973105 0.560267 0.238619 P\n0.020645 0.429671 0.618363 O\n0.027390 0.842404 0.563752 O\n0.084843 0.073079 0.727897 O\n0.096526 0.336309 0.837510 O\n0.099004 0.589581 0.786845 O\n0.195556 0.824661 0.812866 O\n0.213056 0.666199 0.996844 O\n0.030463 0.250334 0.088046 O\n0.137749 0.070251 0.301635 O\n0.078039 0.918801 0.114218 O\n0.124915 0.552165 0.206745 O\n0.187546 0.295887 0.405169 O\n0.168310 0.808081 0.307437 O\n0.219078 0.068250 0.530536 O\n0.292873 0.573750 0.471019 O\n0.332390 0.306643 0.691421 O\n0.324467 0.795704 0.598691 O\n0.378025 0.053320 0.791150 O\n0.360944 0.566838 0.701856 O\n0.408505 0.404530 0.885858 O\n0.464521 0.759018 0.917314 O\n0.289795 0.167194 0.005582 O\n0.310996 0.326680 0.186974 O\n0.399928 0.087897 0.216241 O\n0.415476 0.570774 0.269173 O\n0.390652 0.836157 0.166577 O\n0.538646 0.090427 0.631813 O\n0.479094 0.338551 0.437071 O\n0.534926 0.650623 0.573137 O\n0.478253 0.923610 0.384159 O\n0.614954 0.162144 0.851831 O\n0.581781 0.420628 0.731191 O\n0.599842 0.912363 0.792182 O\n0.675409 0.670676 0.835221 O\n0.714075 0.844296 0.003656 O\n0.526221 0.255550 0.097275 O\n0.582316 0.596222 0.111905 O\n0.631331 0.418409 0.285821 O\n0.625823 0.946227 0.216367 O\n0.680994 0.191701 0.397441 O\n0.668110 0.676136 0.312805 O\n0.731831 0.418264 0.508982 O\n0.782959 0.936605 0.474492 O\n0.841819 0.192005 0.692083 O\n0.816213 0.705653 0.594862 O\n0.864119 0.459583 0.778114 O\n0.917310 0.075124 0.887358 O\n0.861757 0.930283 0.700125 O\n0.975479 0.760315 0.898849 O\n0.791203 0.343087 0.997823 O\n0.817898 0.171779 0.175680 O\n0.901059 0.411646 0.209143 O\n0.887224 0.665067 0.150962 O\n0.919998 0.922567 0.275964 O\n0.975865 0.163492 0.436403 O\n0.972947 0.581509 0.369540 O\n",
"nsites": 84,
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"elements": [
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"P",
"O"
],
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"density": 2.9801418269494913,
"density_atomic": 0.08110188797964096,
"volume": 1035.7342115276842,
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"formula_full": "Li4 Mn8 P16 O56",
"formula_reduced": "LiMn2(P2O7)2",
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"energy": -644.7142818,
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"updated_at": "2021-11-28T01:36:44.664000Z",
"spacegroup": 1
},
{
"id": "mp-849636",
"created_at": "2022-09-04T14:41:57.616888Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n4.095767 4.014918 0.000000\n-4.095767 4.014918 0.000000\n0.000000 0.010062 8.175969\nSr Ta N O\n4 4 4 8\ndirect\n0.001516 0.998484 0.500000 Sr\n0.509564 0.490436 0.500000 Sr\n0.499663 0.500337 0.000000 Sr\n0.993828 0.006172 0.000000 Sr\n0.489362 0.006000 0.243132 Ta\n0.507566 0.990147 0.755224 Ta\n0.994000 0.510638 0.756868 Ta\n0.009853 0.492434 0.244776 Ta\n0.770320 0.770966 0.745870 N\n0.476845 0.974845 0.000187 N\n0.025155 0.523155 0.999813 N\n0.229034 0.229680 0.254130 N\n0.776738 0.777330 0.258991 O\n0.969740 0.474607 0.499624 O\n0.272772 0.724551 0.717334 O\n0.726623 0.276093 0.231518 O\n0.275449 0.727228 0.282666 O\n0.723907 0.273377 0.768482 O\n0.525393 0.030260 0.500376 O\n0.222670 0.223262 0.741009 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Sr4 Ta4 N4 O8",
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}