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{
"id": "mp-764949",
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"structure_string": "Mn2 F6\n1.0\n3.871361 0.000000 0.000000\n0.000000 5.403362 0.000000\n0.000000 0.000000 5.595392\nMn F\n2 6\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 F\n0.500000 0.280777 0.310064 F\n0.500000 0.219223 0.810064 F\n0.000000 0.000000 0.500000 F\n0.500000 0.780777 0.189936 F\n0.500000 0.719223 0.689936 F\n",
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{
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"structure_string": "Na4 Mg2 Al2 F14\n1.0\n-3.579232 3.715836 5.066732\n3.579232 -3.715836 5.066732\n3.579232 3.715836 -5.066732\nNa Mg Al F\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.112434 0.250000 0.862434 F\n0.887566 0.750000 0.137566 F\n0.692214 0.413424 0.278790 F\n0.307786 0.586576 0.721210 F\n0.365366 0.086576 0.278790 F\n0.634634 0.913424 0.721210 F\n0.955542 0.571775 0.753322 F\n0.044458 0.797780 0.616233 F\n0.681547 0.297780 0.753322 F\n0.318453 0.071775 0.616233 F\n0.318453 0.702220 0.246678 F\n0.681547 0.928225 0.383767 F\n0.044458 0.428225 0.246678 F\n0.955542 0.202220 0.383767 F\n",
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"spacegroup": 74
},
{
"id": "mp-757356",
"created_at": "2022-09-04T14:44:16.584302Z",
"structure_string": "Li8 Cr4 P8 O28\n1.0\n-6.491938 0.000000 0.000000\n2.599221 8.851784 0.000000\n-0.008725 -4.338259 -9.893443\nLi Cr P O\n8 4 8 28\ndirect\n0.033868 0.183332 0.505380 Li\n0.630678 0.076818 0.623336 Li\n0.591293 0.509431 0.969800 Li\n0.152909 0.101841 0.123332 Li\n0.160873 0.489505 0.043128 Li\n0.874969 0.895623 0.888393 Li\n0.360515 0.925435 0.376977 Li\n0.952581 0.834910 0.504189 Li\n0.358912 0.507947 0.735637 Cr\n0.726359 0.096534 0.219918 Cr\n0.280467 0.894845 0.775698 Cr\n0.628315 0.481671 0.252782 Cr\n0.084437 0.183994 0.790729 P\n0.704766 0.187310 0.935872 P\n0.557528 0.283200 0.462100 P\n0.125891 0.442969 0.298960 P\n0.863923 0.547875 0.697703 P\n0.439557 0.712656 0.531884 P\n0.303195 0.803259 0.062955 P\n0.920619 0.805753 0.205274 P\n0.113742 0.062696 0.849562 O\n0.565010 0.079628 0.798503 O\n0.291873 0.322750 0.810134 O\n0.960399 0.094360 0.647745 O\n0.028019 0.458065 0.696790 O\n0.936334 0.282341 0.895744 O\n0.641720 0.145244 0.468921 O\n0.035813 0.262398 0.282407 O\n0.344740 0.283066 0.518850 O\n0.374075 0.655034 0.976459 O\n0.558102 0.274884 0.314305 O\n0.688322 0.533291 0.792274 O\n0.757972 0.080784 0.002366 O\n0.257577 0.537747 0.448591 O\n0.736484 0.459480 0.545432 O\n0.249631 0.905928 0.993204 O\n0.292941 0.456638 0.198481 O\n0.437789 0.715445 0.677944 O\n0.627336 0.328820 0.025114 O\n0.649603 0.709716 0.472686 O\n0.965902 0.729676 0.720520 O\n0.358890 0.853599 0.529143 O\n0.077667 0.709333 0.107359 O\n0.956425 0.525010 0.293916 O\n0.036387 0.894342 0.349858 O\n0.710240 0.667746 0.179587 O\n0.444670 0.914038 0.199200 O\n0.899531 0.928840 0.145615 O\n",
"nsites": 48,
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"elements": [
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"volume": 568.5290063499415,
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"formula_full": "Li8 Cr4 P8 O28",
"formula_reduced": "Li2CrP2O7",
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"energy": -360.55428158,
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"spacegroup": 1
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{
"id": "mp-776310",
"created_at": "2022-09-04T14:44:16.589860Z",
"structure_string": "La8 Cu3 O16\n1.0\n-7.998458 2.660299 0.004660\n-5.335043 -5.328832 0.007318\n5.326840 -2.665230 6.581368\nLa Cu O\n8 3 16\ndirect\n0.053507 0.163221 0.730183 La\n0.948952 0.852605 0.276302 La\n0.054874 0.646859 0.725182 La\n0.531666 0.405309 0.720667 La\n0.536049 0.922906 0.722195 La\n0.950173 0.337073 0.271652 La\n0.468782 0.095553 0.278831 La\n0.463526 0.578281 0.277787 La\n0.499006 0.750016 0.998991 Cu\n0.998955 0.499361 0.999041 Cu\n0.001078 0.998941 0.003623 Cu\n0.253754 0.874705 0.005637 O\n0.778587 0.705206 0.367769 O\n0.243801 0.378670 0.998915 O\n0.497131 0.993670 0.996097 O\n0.775691 0.201386 0.375769 O\n0.270293 0.449741 0.362838 O\n0.264909 0.953405 0.367174 O\n0.220661 0.298433 0.626608 O\n0.755099 0.122868 0.000169 O\n0.503074 0.507066 0.004062 O\n0.003441 0.748472 0.002828 O\n0.003009 0.248118 0.002182 O\n0.217695 0.793740 0.634545 O\n0.724113 0.539341 0.633072 O\n0.718259 0.044358 0.635162 O\n0.744988 0.626970 0.993962 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 6.9156023086952985,
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"volume": 374.0682975936731,
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"formula_full": "La8 Cu3 O16",
"formula_reduced": "La8Cu3O16",
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"energy": -213.52450165,
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{
"id": "mp-1192289",
"created_at": "2022-09-04T14:44:16.562214Z",
"structure_string": "Mn4 H8 Cl8 O4\n1.0\n0.000000 -3.770334 0.000005\n-9.104612 -0.000001 -0.000082\n-0.000104 0.000015 -11.693402\nMn H Cl O\n4 8 8 4\ndirect\n0.750002 0.817174 0.517690 Mn\n0.249996 0.182823 0.482311 Mn\n0.749999 0.317107 0.982334 Mn\n0.250012 0.682901 0.017661 Mn\n0.749999 0.188494 0.763447 H\n0.750000 0.688477 0.736558 H\n0.249999 0.811504 0.236553 H\n0.249999 0.311521 0.263443 H\n0.749999 0.054537 0.852345 H\n0.749999 0.554554 0.647652 H\n0.249999 0.945463 0.147657 H\n0.249999 0.445443 0.352349 H\n0.249999 0.189697 0.092334 Cl\n0.250001 0.689753 0.407683 Cl\n0.750004 0.810306 0.907662 Cl\n0.749998 0.310246 0.592319 Cl\n0.249998 0.464085 0.876817 Cl\n0.250001 0.964093 0.623220 Cl\n0.750004 0.535919 0.123180 Cl\n0.749999 0.035905 0.376782 Cl\n0.750000 0.161913 0.845015 O\n0.749999 0.661929 0.654985 O\n0.249997 0.838087 0.154985 O\n0.250000 0.338068 0.345016 O\n",
"nsites": 24,
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"density": 2.380482316163664,
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"volume": 401.404417306803,
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"formula_full": "Mn4 H8 Cl8 O4",
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"spacegroup": 62
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{
"id": "mp-361",
"created_at": "2022-09-04T14:44:16.584873Z",
"structure_string": "Cu4 O2\n1.0\n4.287813 0.000000 0.000000\n0.000000 4.287813 0.000000\n0.000000 0.000000 4.287813\nCu O\n4 2\ndirect\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "V6 N3\n1.0\n2.452949 -4.248632 0.000000\n2.452949 4.248632 0.000000\n0.000000 0.000000 4.543337\nV N\n6 3\ndirect\n0.663685 0.000000 0.753681 V\n0.663685 0.663685 0.246319 V\n0.000000 0.336315 0.246319 V\n0.000000 0.663685 0.753681 V\n0.336315 0.336315 0.753681 V\n0.336315 0.000000 0.246319 V\n0.000000 0.000000 0.000000 N\n0.333333 0.666667 0.500000 N\n0.666667 0.333333 0.500000 N\n",
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{
"id": "mp-1042409",
"created_at": "2022-09-04T14:44:16.593684Z",
"structure_string": "Ta8 Bi8 O40\n1.0\n6.163462 0.000000 0.000000\n0.000000 11.909748 0.000000\n0.000000 0.000000 16.072634\nTa Bi O\n8 8 40\ndirect\n0.979600 0.397781 0.615738 Ta\n0.520400 0.897781 0.384263 Ta\n0.020400 0.602219 0.384263 Ta\n0.479600 0.102219 0.615738 Ta\n0.020400 0.102219 0.115737 Ta\n0.979600 0.897781 0.884262 Ta\n0.520400 0.397781 0.115737 Ta\n0.479600 0.602219 0.884262 Ta\n0.919698 0.817944 0.206370 Bi\n0.080302 0.182056 0.793630 Bi\n0.580302 0.317944 0.793630 Bi\n0.080302 0.682056 0.706370 Bi\n0.419698 0.182056 0.293630 Bi\n0.419698 0.682056 0.206370 Bi\n0.580302 0.817944 0.706370 Bi\n0.919698 0.317944 0.293630 Bi\n0.877361 0.293476 0.703806 O\n0.259690 0.044355 0.068964 O\n0.240310 0.544355 0.931036 O\n0.225444 0.799400 0.145104 O\n0.274556 0.299400 0.854896 O\n0.877361 0.793476 0.796194 O\n0.274556 0.799400 0.645104 O\n0.622639 0.793476 0.296194 O\n0.259690 0.544355 0.431036 O\n0.122639 0.706524 0.296194 O\n0.622639 0.293476 0.203806 O\n0.636814 0.177285 0.538247 O\n0.759690 0.955645 0.431036 O\n0.774556 0.700600 0.645104 O\n0.154768 0.012867 0.831032 O\n0.759690 0.455645 0.068964 O\n0.122639 0.206524 0.203806 O\n0.725444 0.200600 0.354896 O\n0.136814 0.822715 0.961753 O\n0.240310 0.044355 0.568964 O\n0.363186 0.822715 0.461753 O\n0.845232 0.987133 0.168968 O\n0.774556 0.200600 0.854896 O\n0.654768 0.987133 0.668968 O\n0.363186 0.322715 0.038247 O\n0.136814 0.322715 0.538247 O\n0.740310 0.455645 0.568964 O\n0.740310 0.955645 0.931036 O\n0.654768 0.487133 0.831032 O\n0.863186 0.677285 0.461753 O\n0.863186 0.177285 0.038247 O\n0.636814 0.677285 0.961753 O\n0.845232 0.487133 0.331032 O\n0.725444 0.700600 0.145104 O\n0.225444 0.299400 0.354896 O\n0.154768 0.512867 0.668968 O\n0.345232 0.512867 0.168968 O\n0.377361 0.206524 0.703806 O\n0.345232 0.012867 0.331032 O\n0.377361 0.706524 0.796194 O\n",
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"formula_full": "Ta8 Bi8 O40",
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{
"id": "mp-764688",
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"structure_string": "Li32 Co8 O32\n1.0\n9.501359 0.000000 0.000000\n0.000000 9.059144 0.000000\n0.000000 0.145574 9.327149\nLi Co O\n32 8 32\ndirect\n0.134123 0.848534 0.387375 Li\n0.865877 0.848534 0.887375 Li\n0.380920 0.701478 0.909585 Li\n0.619080 0.701478 0.409585 Li\n0.885594 0.648117 0.107902 Li\n0.114406 0.648117 0.607902 Li\n0.102463 0.639330 0.870013 Li\n0.897537 0.639330 0.370013 Li\n0.351073 0.628390 0.329012 Li\n0.648927 0.628390 0.829012 Li\n0.141579 0.598413 0.139287 Li\n0.858421 0.598413 0.639287 Li\n0.633404 0.410334 0.358656 Li\n0.366596 0.410334 0.858656 Li\n0.140599 0.377122 0.662383 Li\n0.859401 0.377122 0.162383 Li\n0.601793 0.381593 0.629071 Li\n0.398207 0.381593 0.129071 Li\n0.631876 0.350339 0.899741 Li\n0.368124 0.350339 0.399741 Li\n0.129499 0.331800 0.110387 Li\n0.870501 0.331800 0.610387 Li\n0.641214 0.136977 0.098179 Li\n0.358786 0.136977 0.598179 Li\n0.877531 0.129730 0.401670 Li\n0.122469 0.129730 0.901670 Li\n0.100147 0.110337 0.637361 Li\n0.899853 0.110337 0.137361 Li\n0.629802 0.084337 0.664683 Li\n0.370198 0.084337 0.164683 Li\n0.130693 0.114062 0.364031 Li\n0.869307 0.114062 0.864031 Li\n0.109239 0.874096 0.109505 Co\n0.890761 0.874096 0.609505 Co\n0.618940 0.623772 0.112782 Co\n0.381060 0.623772 0.612782 Co\n0.101709 0.388430 0.384281 Co\n0.898291 0.388430 0.884281 Co\n0.610436 0.129163 0.379672 Co\n0.389564 0.129163 0.879672 Co\n0.007654 0.989116 0.498656 O\n0.992346 0.989116 0.998656 O\n0.208740 0.982877 0.231093 O\n0.791260 0.982877 0.731093 O\n0.211136 0.747615 0.006761 O\n0.788864 0.747615 0.506761 O\n0.021008 0.742527 0.232308 O\n0.978992 0.742527 0.732308 O\n0.508054 0.712866 0.229353 O\n0.491946 0.712866 0.729353 O\n0.733620 0.719775 0.992932 O\n0.266380 0.719775 0.492932 O\n0.747928 0.538060 0.238938 O\n0.252072 0.538060 0.738938 O\n0.489415 0.508538 0.492353 O\n0.510585 0.508538 0.992353 O\n0.002327 0.489157 0.014182 O\n0.997673 0.489157 0.514182 O\n0.240563 0.455627 0.256345 O\n0.759437 0.455627 0.756345 O\n0.211584 0.255050 0.502908 O\n0.788416 0.255050 0.002908 O\n0.998594 0.256255 0.267573 O\n0.001406 0.256255 0.767573 O\n0.500868 0.246419 0.263691 O\n0.499132 0.246419 0.763691 O\n0.715809 0.249993 0.495491 O\n0.284191 0.249993 0.995491 O\n0.738685 0.057580 0.264936 O\n0.261315 0.057580 0.764936 O\n0.493484 0.035195 0.000378 O\n0.506516 0.035195 0.500378 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 2.4935353589673617,
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"formula_full": "Li32 Co8 O32",
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"updated_at": "2021-11-28T01:36:31.236000Z",
"spacegroup": 7
},
{
"id": "mp-759862",
"created_at": "2022-09-04T14:44:16.606610Z",
"structure_string": "Sr2 Cd4 H32 Cl12 O16\n1.0\n-8.065844 0.000000 0.000000\n-0.260933 -9.900122 0.000000\n2.146430 3.455612 11.329040\nSr Cd H Cl O\n2 4 32 12 16\ndirect\n0.473039 0.664448 0.915414 Sr\n0.526961 0.335552 0.084586 Sr\n0.390599 0.183312 0.570128 Cd\n0.609401 0.816688 0.429872 Cd\n0.895459 0.186803 0.574875 Cd\n0.104541 0.813197 0.425125 Cd\n0.821688 0.439301 0.007458 H\n0.178312 0.560699 0.992542 H\n0.682009 0.408245 0.894451 H\n0.317991 0.591755 0.105549 H\n0.351122 0.853354 0.146599 H\n0.648878 0.146646 0.853401 H\n0.191008 0.848363 0.052712 H\n0.808992 0.151637 0.947288 H\n0.785974 0.796577 0.120182 H\n0.214026 0.203423 0.879818 H\n0.813291 0.885851 0.037244 H\n0.186709 0.114149 0.962756 H\n0.780219 0.601740 0.775870 H\n0.219781 0.398260 0.224130 H\n0.628102 0.548897 0.674446 H\n0.371898 0.451103 0.325554 H\n0.186584 0.523218 0.677623 H\n0.813416 0.476782 0.322377 H\n0.255422 0.669747 0.682166 H\n0.744578 0.330253 0.317834 H\n0.521363 0.852820 0.751632 H\n0.478637 0.147180 0.248368 H\n0.379840 0.942601 0.806451 H\n0.620160 0.057399 0.193549 H\n0.082123 0.375547 0.039237 H\n0.917877 0.624453 0.960763 H\n0.999143 0.462269 0.144305 H\n0.000857 0.537731 0.855695 H\n0.961323 0.166457 0.193677 H\n0.038677 0.833543 0.806323 H\n0.145677 0.138678 0.187313 H\n0.854323 0.861322 0.812687 H\n0.350507 0.981098 0.364721 Cl\n0.649493 0.018902 0.635279 Cl\n0.832034 0.989115 0.375991 Cl\n0.167966 0.010885 0.624009 Cl\n0.124538 0.323807 0.514685 Cl\n0.875462 0.676193 0.485315 Cl\n0.429627 0.335149 0.789932 Cl\n0.570373 0.664851 0.210068 Cl\n0.624332 0.329029 0.519321 Cl\n0.375668 0.670971 0.480679 Cl\n0.962419 0.317599 0.791266 Cl\n0.037581 0.682401 0.208734 Cl\n0.712521 0.474951 0.974717 O\n0.287479 0.525049 0.025283 O\n0.313513 0.843732 0.062333 O\n0.686487 0.156268 0.937667 O\n0.730680 0.824973 0.051230 O\n0.269320 0.175027 0.948770 O\n0.661736 0.620089 0.751569 O\n0.338264 0.379911 0.248431 O\n0.225537 0.616640 0.732567 O\n0.774463 0.383360 0.267433 O\n0.446663 0.859218 0.808303 O\n0.553337 0.140782 0.191697 O\n0.994413 0.368698 0.084239 O\n0.005587 0.631302 0.915761 O\n0.034180 0.094217 0.155603 O\n0.965820 0.905783 0.844397 O\n",
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},
{
"id": "mp-1026639",
"created_at": "2022-09-04T14:44:16.594452Z",
"structure_string": "Cs1 Rb1 Mg14\n1.0\n7.067559 0.000000 0.000000\n-3.533779 6.120685 0.000000\n0.000000 0.000000 10.525846\nCs Rb Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 Rb\n0.173857 0.836928 0.125000 Mg\n0.174734 0.837367 0.625000 Mg\n0.663072 0.326143 0.125000 Mg\n0.662633 0.325266 0.625000 Mg\n0.663072 0.836928 0.125000 Mg\n0.662633 0.837367 0.625000 Mg\n0.355007 0.144993 0.371794 Mg\n0.355007 0.144993 0.878206 Mg\n0.355007 0.710015 0.371794 Mg\n0.355007 0.710015 0.878206 Mg\n0.789985 0.144993 0.371794 Mg\n0.789985 0.144993 0.878206 Mg\n0.833333 0.666667 0.374883 Mg\n0.833333 0.666667 0.875117 Mg\n",
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],
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},
{
"id": "mp-1075311",
"created_at": "2022-09-04T14:44:16.604043Z",
"structure_string": "Mg6 Si8\n1.0\n5.399759 0.000000 0.000000\n-1.520289 6.894040 0.000000\n-0.087364 -3.173415 7.083161\nMg Si\n6 8\ndirect\n0.798718 0.604215 0.403263 Mg\n0.447835 0.873562 0.651683 Mg\n0.417350 0.303445 0.956559 Mg\n0.779637 0.697484 0.907005 Mg\n0.128536 0.988339 0.375887 Mg\n0.907165 0.178777 0.121964 Mg\n0.849415 0.292417 0.772522 Si\n0.247728 0.554176 0.808823 Si\n0.266866 0.573952 0.268379 Si\n0.600998 0.875719 0.265882 Si\n0.974943 0.974375 0.729084 Si\n0.669752 0.243951 0.469527 Si\n0.316232 0.414489 0.485999 Si\n0.341538 0.925330 0.030063 Si\n",
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]
}