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{
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"results": [
{
"id": "mp-736",
"created_at": "2022-09-04T14:41:24.005359Z",
"structure_string": "Li6 P2\n1.0\n2.117929 -3.668361 0.000000\n2.117929 3.668361 0.000000\n0.000000 0.000000 7.570718\nLi P\n6 2\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.584119 Li\n0.666667 0.333333 0.084119 Li\n0.666667 0.333333 0.415881 Li\n0.333333 0.666667 0.915881 Li\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
"nsites": 8,
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"Li",
"P"
],
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"density": 1.4622821363896052,
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"formula_full": "Li6 P2",
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"updated_at": "2021-11-28T01:35:17.829000Z",
"spacegroup": 194
},
{
"id": "mp-1177762",
"created_at": "2022-09-04T14:41:21.910975Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n6.976435 0.000000 0.000000\n-3.442557 6.573418 0.000000\n-0.224948 -0.252339 7.979966\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.442329 0.188614 0.827402 Li\n0.944213 0.188324 0.327100 Li\n0.055787 0.811676 0.672900 Li\n0.557671 0.811386 0.172598 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.483411 0.763018 0.840742 P\n0.980951 0.762055 0.340878 P\n0.019049 0.237945 0.659122 P\n0.516589 0.236982 0.159258 P\n0.981960 0.390434 0.767443 O\n0.808129 0.087234 0.560415 O\n0.694493 0.913225 0.939185 O\n0.325707 0.656525 0.982996 O\n0.519185 0.611940 0.730001 O\n0.823252 0.658297 0.483328 O\n0.102698 0.113096 0.769197 O\n0.600369 0.110307 0.267378 O\n0.399631 0.889693 0.732622 O\n0.897302 0.886904 0.230803 O\n0.176748 0.341703 0.516672 O\n0.480815 0.388060 0.269999 O\n0.674293 0.343475 0.017004 O\n0.305507 0.086775 0.060815 O\n0.191871 0.912766 0.439585 O\n0.018040 0.609566 0.232557 O\n0.973532 0.739666 0.899421 F\n0.527477 0.265300 0.601716 F\n0.472523 0.734700 0.398284 F\n0.026468 0.260334 0.100579 F\n",
"nsites": 32,
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"elements": [
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"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163666074269417,
"density_atomic": 0.08744281605497302,
"volume": 365.95344756374766,
"volume_molar": 6.886947415113023,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.08830802,
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"energy_uncorrected": -216.33630802,
"band_gap": 1.7344000000000002,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.731000Z",
"spacegroup": 2
},
{
"id": "mp-705898",
"created_at": "2022-09-04T14:41:21.912997Z",
"structure_string": "Ca8 V4 Fe16 Bi4 O48\n1.0\n10.321064 0.011166 -3.632351\n-5.159349 8.952283 -3.656460\n0.010017 -0.012194 10.925532\nCa V Fe Bi O\n8 4 16 4 48\ndirect\n0.251277 0.875762 0.624770 Ca\n0.128477 0.374060 0.752400 Ca\n0.122895 0.247396 0.371751 Ca\n0.248209 0.372644 0.122550 Ca\n0.751791 0.627356 0.877450 Ca\n0.877105 0.752604 0.628249 Ca\n0.871523 0.625940 0.247600 Ca\n0.748723 0.124238 0.375230 Ca\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.119552 0.747807 0.872969 Fe\n0.121705 0.871951 0.249036 Fe\n0.250826 0.624994 0.376160 Fe\n0.371866 0.623043 0.748018 Fe\n0.251653 0.128615 0.874777 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.371441 0.249199 0.621553 Fe\n0.628559 0.750801 0.378447 Fe\n0.500000 0.500000 0.000000 Fe\n0.749174 0.375006 0.623840 Fe\n0.628134 0.376957 0.251982 Fe\n0.748347 0.871385 0.125223 Fe\n0.500000 0.000000 0.000000 Fe\n0.878295 0.128049 0.750964 Fe\n0.880448 0.252193 0.127031 Fe\n0.630874 0.881834 0.759393 Bi\n0.387165 0.752461 0.125065 Bi\n0.612835 0.247539 0.874935 Bi\n0.369126 0.118166 0.240607 Bi\n0.095083 0.984120 0.670879 O\n0.109430 0.593523 0.921383 O\n0.017790 0.330178 0.904551 O\n0.077073 0.689139 0.670898 O\n0.075890 0.885612 0.405054 O\n0.094134 0.610192 0.422176 O\n0.169993 0.480540 0.593660 O\n0.419541 0.821048 0.799557 O\n0.296114 0.323506 0.918656 O\n0.376431 0.582840 0.903592 O\n0.028089 0.205147 0.125015 O\n0.320796 0.920318 0.297852 O\n0.169781 0.189378 0.574002 O\n0.188423 0.576444 0.172644 O\n0.400293 0.820962 0.522378 O\n0.313698 0.485275 0.389284 O\n0.318633 0.905424 0.023720 O\n0.120599 0.022766 0.203196 O\n0.407199 0.084667 0.876829 O\n0.515332 0.609174 0.688466 O\n0.522252 0.401396 0.819177 O\n0.384890 0.310766 0.480457 O\n0.206582 0.120666 0.026566 O\n0.580507 0.900721 0.377431 O\n0.419493 0.099279 0.622569 O\n0.793418 0.879334 0.973434 O\n0.615110 0.689234 0.519543 O\n0.477748 0.598604 0.180823 O\n0.484667 0.390826 0.311534 O\n0.592801 0.915333 0.123171 O\n0.879401 0.977234 0.796804 O\n0.681367 0.094576 0.976280 O\n0.686302 0.514725 0.610716 O\n0.599707 0.179038 0.477622 O\n0.811577 0.423556 0.827356 O\n0.830219 0.810622 0.425998 O\n0.679204 0.079682 0.702148 O\n0.971911 0.794853 0.874985 O\n0.623569 0.417160 0.096408 O\n0.703886 0.676494 0.081344 O\n0.580459 0.178952 0.200443 O\n0.830007 0.519460 0.406340 O\n0.905866 0.389808 0.577824 O\n0.924110 0.114388 0.594946 O\n0.922927 0.310861 0.329102 O\n0.982210 0.669822 0.095449 O\n0.890570 0.406477 0.078617 O\n0.904917 0.015880 0.329121 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"V",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Fe-O-V",
"density": 4.9693537772711736,
"density_atomic": 0.07922726908137495,
"volume": 1009.7533453769732,
"volume_molar": 7.601095973426284,
"formula_full": "Ca8 V4 Fe16 Bi4 O48",
"formula_reduced": "Ca2VFe4BiO12",
"formula_anonymous": "ABC2D4E12",
"energy": -612.0605464099999,
"energy_per_atom": -7.650756830124999,
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"energy_uncorrected": -536.18854641,
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"updated_at": "2021-11-28T01:35:16.779000Z",
"spacegroup": 2
},
{
"id": "mp-1179933",
"created_at": "2022-09-04T14:41:21.918409Z",
"structure_string": "Pr4 Se16 O44\n1.0\n7.271840 0.000000 0.000000\n0.000000 11.077407 0.000000\n0.000000 0.142767 13.483646\nPr Se O\n4 16 44\ndirect\n0.449590 0.050359 0.339980 Pr\n0.949590 0.449641 0.660020 Pr\n0.550410 0.949641 0.660020 Pr\n0.050410 0.550359 0.339980 Pr\n0.509441 0.290031 0.753533 Se\n0.009441 0.209969 0.246467 Se\n0.490559 0.709969 0.246467 Se\n0.990559 0.790031 0.753533 Se\n0.659141 0.173297 0.092357 Se\n0.159141 0.326703 0.907643 Se\n0.340859 0.826703 0.907643 Se\n0.840859 0.673297 0.092357 Se\n0.062408 0.104372 0.704200 Se\n0.562408 0.395628 0.295800 Se\n0.937592 0.895628 0.295800 Se\n0.437592 0.604372 0.704200 Se\n0.294355 0.323902 0.486606 Se\n0.794355 0.176098 0.513394 Se\n0.705645 0.676098 0.513394 Se\n0.205645 0.823902 0.486606 Se\n0.571376 0.145062 0.751897 O\n0.071376 0.354938 0.248103 O\n0.428624 0.854938 0.248103 O\n0.928624 0.645062 0.751897 O\n0.404971 0.307573 0.877658 O\n0.904971 0.192427 0.122342 O\n0.595029 0.692427 0.122342 O\n0.095029 0.807573 0.877658 O\n0.194800 0.122462 0.226752 O\n0.694800 0.377538 0.773248 O\n0.805200 0.877538 0.773248 O\n0.305200 0.622462 0.226752 O\n0.179327 0.378691 0.020622 O\n0.679327 0.121309 0.979378 O\n0.820673 0.621309 0.979378 O\n0.320673 0.878691 0.020622 O\n0.585612 0.069518 0.172868 O\n0.085612 0.430482 0.827132 O\n0.414388 0.930482 0.827132 O\n0.914388 0.569518 0.172868 O\n0.562383 0.305977 0.105084 O\n0.062383 0.194023 0.894916 O\n0.437617 0.694023 0.894916 O\n0.937617 0.805977 0.105084 O\n0.726122 0.482992 0.347549 O\n0.226122 0.017008 0.652451 O\n0.273878 0.517008 0.652451 O\n0.773878 0.982992 0.347549 O\n0.119123 0.247054 0.666833 O\n0.619123 0.252946 0.333167 O\n0.880877 0.752946 0.333167 O\n0.380877 0.747054 0.666833 O\n0.371405 0.430206 0.384619 O\n0.871405 0.069794 0.615381 O\n0.628595 0.569794 0.615381 O\n0.128595 0.930206 0.384619 O\n0.244057 0.197261 0.424339 O\n0.744057 0.302739 0.575661 O\n0.755943 0.802739 0.575661 O\n0.255943 0.697261 0.424339 O\n0.087457 0.397522 0.489401 O\n0.587457 0.102478 0.510599 O\n0.912543 0.602478 0.510599 O\n0.412543 0.897522 0.489401 O\n",
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"elements": [
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"density": 3.869415173343267,
"density_atomic": 0.058923726452217835,
"volume": 1086.149906895291,
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"formula_full": "Pr4 Se16 O44",
"formula_reduced": "PrSe4O11",
"formula_anonymous": "AB4C11",
"energy": -390.7529786,
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"updated_at": "2021-11-28T01:35:15.934000Z",
"spacegroup": 14
},
{
"id": "mp-1197207",
"created_at": "2022-09-04T14:41:21.942412Z",
"structure_string": "Mn32 Si32 Mo12\n1.0\n4.839475 0.000000 0.000000\n0.000000 12.765966 0.000000\n0.000000 0.000000 15.233969\nMn Si Mo\n32 32 12\ndirect\n0.987971 0.865162 0.825933 Mn\n0.512029 0.365162 0.674067 Mn\n0.487971 0.134838 0.174067 Mn\n0.012029 0.634838 0.325933 Mn\n0.012029 0.134838 0.174067 Mn\n0.487971 0.634838 0.325933 Mn\n0.512029 0.865162 0.825933 Mn\n0.987971 0.365162 0.674067 Mn\n0.004054 0.560054 0.878435 Mn\n0.495946 0.060054 0.621565 Mn\n0.504054 0.439946 0.121565 Mn\n0.995946 0.939946 0.378435 Mn\n0.995946 0.439946 0.121565 Mn\n0.504054 0.939946 0.378435 Mn\n0.495946 0.560054 0.878435 Mn\n0.004054 0.060054 0.621565 Mn\n0.250000 0.636002 0.156035 Mn\n0.250000 0.136002 0.343965 Mn\n0.750000 0.363998 0.843965 Mn\n0.750000 0.863998 0.656035 Mn\n0.250000 0.952835 0.093447 Mn\n0.250000 0.452835 0.406553 Mn\n0.750000 0.047165 0.906553 Mn\n0.750000 0.547165 0.593447 Mn\n0.250000 0.622365 0.495764 Mn\n0.250000 0.122365 0.004236 Mn\n0.750000 0.377635 0.504236 Mn\n0.750000 0.877635 0.995764 Mn\n0.250000 0.812123 0.248599 Mn\n0.250000 0.312123 0.251401 Mn\n0.750000 0.187877 0.751401 Mn\n0.750000 0.687877 0.748599 Mn\n0.001808 0.713749 0.618636 Si\n0.498192 0.213749 0.881364 Si\n0.501808 0.286251 0.381364 Si\n0.998192 0.786251 0.118636 Si\n0.998192 0.286251 0.381364 Si\n0.501808 0.786251 0.118636 Si\n0.498192 0.713749 0.618636 Si\n0.001808 0.213749 0.881364 Si\n0.250000 0.709514 0.805182 Si\n0.250000 0.209514 0.694818 Si\n0.750000 0.290486 0.194818 Si\n0.750000 0.790486 0.305182 Si\n0.250000 0.911171 0.698719 Si\n0.250000 0.411171 0.801281 Si\n0.750000 0.088829 0.301281 Si\n0.750000 0.588829 0.198719 Si\n0.250000 0.551890 0.017890 Si\n0.250000 0.051890 0.482110 Si\n0.750000 0.448110 0.982110 Si\n0.750000 0.948110 0.517890 Si\n0.250000 0.948891 0.939652 Si\n0.250000 0.448891 0.560348 Si\n0.750000 0.051109 0.060348 Si\n0.750000 0.551109 0.439652 Si\n0.250000 0.774375 0.397296 Si\n0.250000 0.274375 0.102704 Si\n0.750000 0.225625 0.602704 Si\n0.750000 0.725625 0.897296 Si\n0.250000 0.995225 0.247217 Si\n0.250000 0.495225 0.252783 Si\n0.750000 0.004775 0.752783 Si\n0.750000 0.504775 0.747217 Si\n0.250000 0.566378 0.695975 Mo\n0.250000 0.066378 0.804025 Mo\n0.750000 0.433622 0.304025 Mo\n0.750000 0.933622 0.195975 Mo\n0.250000 0.865218 0.542296 Mo\n0.250000 0.365218 0.957704 Mo\n0.750000 0.134782 0.457704 Mo\n0.750000 0.634782 0.042296 Mo\n0.250000 0.747697 0.971939 Mo\n0.250000 0.247697 0.528061 Mo\n0.750000 0.252303 0.028061 Mo\n0.750000 0.752303 0.471939 Mo\n",
"nsites": 76,
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],
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"volume": 941.1633385740145,
"volume_molar": 7.457655398742438,
"formula_full": "Mn32 Si32 Mo12",
"formula_reduced": "Mn8Si8Mo3",
"formula_anonymous": "A3B8C8",
"energy": -627.0458218299999,
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"spacegroup": 62
},
{
"id": "mp-1516332",
"created_at": "2022-09-04T14:41:21.944927Z",
"structure_string": "Sr1 Sm1 Cr1 Sn1 O6\n1.0\n0.000000 -3.999429 -3.999429\n3.999429 0.000000 -3.999429\n3.999429 -3.999429 0.000000\nSr Sm Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753426 0.246574 0.246574 O\n0.246574 0.753426 0.753426 O\n0.753426 0.246574 0.753426 O\n0.246574 0.753426 0.246574 O\n0.753426 0.753426 0.246574 O\n0.246574 0.246574 0.753426 O\n",
"nsites": 10,
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],
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"density": 6.550031271422481,
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"volume": 127.94519182461168,
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"formula_full": "Sr1 Sm1 Cr1 Sn1 O6",
"formula_reduced": "SrSmCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -76.99768171999999,
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},
{
"id": "mp-1184270",
"created_at": "2022-09-04T14:41:21.960721Z",
"structure_string": "Eu1 Hg2 Bi1\n1.0\n0.000000 3.885993 3.885993\n3.885993 0.000000 3.885993\n3.885993 3.885993 0.000000\nEu Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Bi\n",
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"formula_full": "Eu1 Hg2 Bi1",
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{
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