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{
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{
"id": "mp-758724",
"created_at": "2022-09-04T14:39:21.220961Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n8.462219 0.000000 0.000000\n0.000000 7.264036 0.000000\n0.000000 0.276842 7.683148\nLi Fe P O\n2 2 8 24\ndirect\n0.696917 0.735188 0.351874 Li\n0.196917 0.264812 0.648126 Li\n0.493984 0.744826 0.829907 Fe\n0.993984 0.255174 0.170093 Fe\n0.290221 0.918169 0.476349 P\n0.879014 0.932213 0.872928 P\n0.070617 0.648554 0.305509 P\n0.124801 0.626128 0.938411 P\n0.624801 0.373872 0.061589 P\n0.570617 0.351446 0.694491 P\n0.379014 0.067787 0.127072 P\n0.790221 0.081831 0.523651 P\n0.398536 0.937826 0.300793 O\n0.424742 0.949309 0.979109 O\n0.911116 0.730786 0.304535 O\n0.686264 0.920051 0.511368 O\n0.722351 0.836877 0.880453 O\n0.189821 0.731880 0.443347 O\n0.398903 0.869851 0.624332 O\n0.018164 0.783747 0.842339 O\n0.161967 0.707107 0.125420 O\n0.276844 0.617418 0.839144 O\n0.084062 0.440588 0.332802 O\n0.535344 0.553462 0.043465 O\n0.035344 0.446538 0.956535 O\n0.584062 0.559412 0.667198 O\n0.776844 0.382582 0.160856 O\n0.661967 0.292893 0.874580 O\n0.518164 0.216253 0.157661 O\n0.898903 0.130149 0.375668 O\n0.689821 0.268120 0.556653 O\n0.222351 0.163123 0.119547 O\n0.186264 0.079949 0.488632 O\n0.411116 0.269214 0.695465 O\n0.924742 0.050691 0.020891 O\n0.898536 0.062174 0.699207 O\n",
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"O"
],
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"density_atomic": 0.07622563541059013,
"volume": 472.2820584713482,
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"formula_full": "Li2 Fe2 P8 O24",
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"updated_at": "2021-11-28T01:34:29.738000Z",
"spacegroup": 4
},
{
"id": "mp-1041777",
"created_at": "2022-09-04T14:41:03.658171Z",
"structure_string": "Cr12 Cu6 O42\n1.0\n9.213649 0.000000 0.000000\n0.000000 11.194573 -0.574230\n0.000000 -0.231443 10.152446\nCr Cu O\n12 6 42\ndirect\n0.207908 0.153910 0.291230 Cr\n0.757733 0.173982 0.378244 Cr\n0.242267 0.173982 0.878244 Cr\n0.792092 0.153910 0.791230 Cr\n0.291457 0.465118 0.958767 Cr\n0.757733 0.826018 0.121756 Cr\n0.708543 0.465118 0.458767 Cr\n0.242267 0.826018 0.621756 Cr\n0.291457 0.534882 0.541233 Cr\n0.708543 0.534882 0.041233 Cr\n0.792092 0.846090 0.708770 Cr\n0.207908 0.846090 0.208770 Cr\n0.937888 0.809871 0.411970 Cu\n0.062112 0.190129 0.588030 Cu\n0.438390 0.500000 0.250000 Cu\n0.937888 0.190129 0.088030 Cu\n0.561610 0.500000 0.750000 Cu\n0.062112 0.809871 0.911970 Cu\n0.790654 0.184189 0.955224 O\n0.788689 0.829908 0.284190 O\n0.826194 0.000000 0.750000 O\n0.865033 0.505306 0.098465 O\n0.351824 0.930809 0.592404 O\n0.923772 0.230681 0.722011 O\n0.327814 0.310932 0.933956 O\n0.134967 0.505306 0.598465 O\n0.710959 0.494674 0.878794 O\n0.351824 0.069191 0.907596 O\n0.710959 0.505326 0.621206 O\n0.418968 0.539611 0.880527 O\n0.911362 0.841689 0.038290 O\n0.076228 0.230681 0.222011 O\n0.672186 0.689068 0.066044 O\n0.327814 0.689068 0.566044 O\n0.923772 0.769319 0.777989 O\n0.648176 0.069191 0.407596 O\n0.209346 0.184189 0.455224 O\n0.581032 0.460389 0.119473 O\n0.361643 0.808366 0.265221 O\n0.289041 0.505326 0.121206 O\n0.088638 0.841689 0.538290 O\n0.289041 0.494674 0.378794 O\n0.865033 0.494694 0.401535 O\n0.581032 0.539611 0.380527 O\n0.134967 0.494694 0.901535 O\n0.638357 0.808366 0.765221 O\n0.638357 0.191634 0.734779 O\n0.088638 0.158311 0.961710 O\n0.076228 0.769319 0.277989 O\n0.790654 0.815811 0.544776 O\n0.173806 0.000000 0.250000 O\n0.211311 0.829908 0.784190 O\n0.648176 0.930809 0.092404 O\n0.911362 0.158311 0.461710 O\n0.209346 0.815811 0.044776 O\n0.788689 0.170092 0.215810 O\n0.418968 0.460389 0.619473 O\n0.672186 0.310932 0.433956 O\n0.211311 0.170092 0.715810 O\n0.361643 0.191634 0.234779 O\n",
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"elements": [
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],
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"density": 2.6627675169287577,
"density_atomic": 0.05736533231607679,
"volume": 1045.9278727682859,
"volume_molar": 10.49787479102998,
"formula_full": "Cr12 Cu6 O42",
"formula_reduced": "Cr2CuO7",
"formula_anonymous": "AB2C7",
"energy": -432.57684071,
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"spacegroup": 13
},
{
"id": "mp-935925",
"created_at": "2022-09-04T14:42:56.666675Z",
"structure_string": "Li6 Cu2 P4 O16\n1.0\n-5.061337 0.000000 0.000000\n-0.019648 -6.879704 0.000000\n-0.092608 -0.068420 9.825548\nLi Cu P O\n6 2 4 16\ndirect\n0.248110 0.324756 0.003681 Li\n0.250968 0.313768 0.499945 Li\n0.261583 0.684495 0.249491 Li\n0.244899 0.678452 0.750750 Li\n0.740982 0.689660 0.741253 Li\n0.754946 0.309065 0.506289 Li\n0.754794 0.299800 0.996674 Cu\n0.760191 0.701519 0.274220 Cu\n0.003145 0.818009 0.498574 P\n0.002985 0.805124 0.998590 P\n0.487185 0.179862 0.748996 P\n0.501905 0.192939 0.244517 P\n0.002475 0.115518 0.524884 O\n0.009140 0.784991 0.335621 O\n0.182923 0.677005 0.553892 O\n0.191038 0.696718 0.058162 O\n0.313588 0.309871 0.299541 O\n0.307621 0.313027 0.811388 O\n0.507493 0.235217 0.085784 O\n0.495136 0.881774 0.777152 O\n0.504382 0.241258 0.595743 O\n0.512561 0.889970 0.277987 O\n0.673762 0.317037 0.814057 O\n0.685865 0.326660 0.304706 O\n0.811232 0.683881 0.543343 O\n0.821114 0.667175 0.073895 O\n0.989228 0.110500 0.029950 O\n0.981378 0.750944 0.847159 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.6627578462024535,
"density_atomic": 0.08184011701677754,
"volume": 342.1304981059581,
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"formula_full": "Li6 Cu2 P4 O16",
"formula_reduced": "Li3Cu(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -154.94468472,
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"updated_at": "2021-11-28T01:36:12.298000Z",
"spacegroup": 1
},
{
"id": "mp-1266259",
"created_at": "2022-09-04T14:48:17.225892Z",
"structure_string": "Li40 Fe8 Si16 O64\n1.0\n9.931599 0.000000 0.000000\n0.000000 14.104878 0.000000\n0.000000 0.000000 9.784056\nLi Fe Si O\n40 8 16 64\ndirect\n0.033884 0.507166 0.705779 Li\n0.033884 0.992834 0.705779 Li\n0.005494 0.120609 0.531383 Li\n0.005494 0.379391 0.531383 Li\n0.308023 0.750000 0.030589 Li\n0.173069 0.750000 0.456377 Li\n0.202648 0.623128 0.237606 Li\n0.202648 0.876872 0.237606 Li\n0.225962 0.639308 0.742256 Li\n0.225962 0.860692 0.742256 Li\n0.274038 0.139308 0.242256 Li\n0.274038 0.360692 0.242256 Li\n0.297352 0.376872 0.737606 Li\n0.297352 0.123128 0.737606 Li\n0.326931 0.250000 0.956377 Li\n0.191977 0.250000 0.530589 Li\n0.494506 0.620609 0.031383 Li\n0.494506 0.879391 0.031383 Li\n0.466116 0.007166 0.205779 Li\n0.466116 0.492834 0.205779 Li\n0.533884 0.507166 0.794221 Li\n0.533884 0.992834 0.794221 Li\n0.505494 0.120609 0.968617 Li\n0.505494 0.379391 0.968617 Li\n0.808023 0.750000 0.469411 Li\n0.673069 0.750000 0.043623 Li\n0.702648 0.623128 0.262394 Li\n0.702648 0.876872 0.262394 Li\n0.725962 0.860692 0.757744 Li\n0.725962 0.639308 0.757744 Li\n0.774038 0.139308 0.257744 Li\n0.774038 0.360692 0.257744 Li\n0.797352 0.123128 0.762394 Li\n0.797352 0.376872 0.762394 Li\n0.826931 0.250000 0.543623 Li\n0.691977 0.250000 0.969411 Li\n0.994506 0.879391 0.468617 Li\n0.994506 0.620609 0.468617 Li\n0.966116 0.007166 0.294221 Li\n0.966116 0.492834 0.294221 Li\n0.005140 0.127466 0.033219 Fe\n0.005140 0.372534 0.033219 Fe\n0.494860 0.627466 0.533219 Fe\n0.494860 0.872534 0.533219 Fe\n0.505140 0.127466 0.466781 Fe\n0.505140 0.372534 0.466781 Fe\n0.994860 0.627466 0.966781 Fe\n0.994860 0.872534 0.966781 Fe\n0.049933 0.250000 0.773471 Si\n0.023238 0.250000 0.298724 Si\n0.257945 0.000322 0.987327 Si\n0.257945 0.499678 0.987327 Si\n0.242055 0.500322 0.487327 Si\n0.242055 0.999678 0.487327 Si\n0.476762 0.750000 0.798724 Si\n0.450067 0.750000 0.273471 Si\n0.549933 0.250000 0.726529 Si\n0.523238 0.250000 0.201276 Si\n0.757945 0.000322 0.512673 Si\n0.757945 0.499678 0.512673 Si\n0.742055 0.999678 0.012673 Si\n0.742055 0.500322 0.012673 Si\n0.976762 0.750000 0.701276 Si\n0.950067 0.750000 0.226529 Si\n0.002786 0.250000 0.123508 O\n0.022009 0.655783 0.152017 O\n0.022009 0.844217 0.152017 O\n0.051038 0.847491 0.652400 O\n0.051038 0.652509 0.652400 O\n0.989779 0.750000 0.388585 O\n0.134951 0.550754 0.893675 O\n0.134951 0.949246 0.893675 O\n0.131706 0.544593 0.383202 O\n0.131706 0.955407 0.383202 O\n0.212701 0.250000 0.796733 O\n0.176978 0.074062 0.596098 O\n0.176978 0.425938 0.596098 O\n0.185002 0.250000 0.330737 O\n0.178579 0.085074 0.077128 O\n0.178579 0.414926 0.077128 O\n0.321421 0.585074 0.577128 O\n0.321421 0.914926 0.577128 O\n0.314998 0.750000 0.830737 O\n0.323022 0.574062 0.096098 O\n0.323022 0.925938 0.096098 O\n0.287299 0.750000 0.296733 O\n0.368294 0.044593 0.883202 O\n0.368294 0.455407 0.883202 O\n0.365049 0.050754 0.393675 O\n0.365049 0.449246 0.393675 O\n0.510221 0.250000 0.888585 O\n0.448962 0.347491 0.152400 O\n0.448962 0.152509 0.152400 O\n0.477991 0.344217 0.652017 O\n0.477991 0.155783 0.652017 O\n0.497214 0.750000 0.623508 O\n0.502786 0.250000 0.376492 O\n0.522009 0.655783 0.347983 O\n0.522009 0.844217 0.347983 O\n0.551038 0.652509 0.847600 O\n0.551038 0.847491 0.847600 O\n0.489779 0.750000 0.111415 O\n0.634951 0.949246 0.606325 O\n0.634951 0.550754 0.606325 O\n0.631706 0.955407 0.116798 O\n0.631706 0.544593 0.116798 O\n0.712701 0.250000 0.703267 O\n0.676978 0.074062 0.903902 O\n0.676978 0.425938 0.903902 O\n0.685002 0.250000 0.169263 O\n0.678579 0.085074 0.422872 O\n0.678579 0.414926 0.422872 O\n0.821421 0.914926 0.922872 O\n0.821421 0.585074 0.922872 O\n0.814998 0.750000 0.669263 O\n0.823022 0.574062 0.403902 O\n0.823022 0.925938 0.403902 O\n0.787299 0.750000 0.203267 O\n0.868294 0.044593 0.616798 O\n0.868294 0.455407 0.616798 O\n0.865049 0.050754 0.106325 O\n0.865049 0.449246 0.106325 O\n0.010221 0.250000 0.611415 O\n0.948962 0.152509 0.347600 O\n0.948962 0.347491 0.347600 O\n0.977991 0.155783 0.847983 O\n0.977991 0.344217 0.847983 O\n0.997214 0.750000 0.876492 O\n",
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"formula_full": "Li40 Fe8 Si16 O64",
"formula_reduced": "Li5Fe(SiO4)2",
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"updated_at": "2021-11-28T01:38:38.527000Z",
"spacegroup": 62
},
{
"id": "mp-1210147",
"created_at": "2022-09-04T14:40:04.949951Z",
"structure_string": "Ni4 S4 O32\n1.0\n13.120518 0.000000 0.000000\n0.000000 5.656857 0.000000\n0.000000 5.451449 7.352867\nNi S O\n4 4 32\ndirect\n0.389612 0.856761 0.229106 Ni\n0.610388 0.143239 0.770894 Ni\n0.889612 0.143239 0.270894 Ni\n0.110388 0.856761 0.729106 Ni\n0.612463 0.625962 0.179434 S\n0.387537 0.374038 0.820566 S\n0.112463 0.374038 0.320566 S\n0.887537 0.625962 0.679434 S\n0.873741 0.533707 0.096084 O\n0.126259 0.466293 0.903916 O\n0.373741 0.466293 0.403916 O\n0.626259 0.533707 0.596084 O\n0.366319 0.683821 0.121322 O\n0.633681 0.316179 0.878678 O\n0.866319 0.316179 0.378678 O\n0.133681 0.683821 0.621322 O\n0.602271 0.302914 0.285821 O\n0.397729 0.697086 0.714179 O\n0.102271 0.697086 0.214179 O\n0.897729 0.302914 0.785821 O\n0.248096 0.979672 0.211742 O\n0.751904 0.020328 0.788258 O\n0.748096 0.020328 0.288258 O\n0.251904 0.979672 0.711742 O\n0.916241 0.010528 0.144009 O\n0.083759 0.989472 0.855991 O\n0.416241 0.989472 0.355991 O\n0.583759 0.010528 0.644009 O\n0.720158 0.710169 0.176408 O\n0.279842 0.289831 0.823592 O\n0.220158 0.289831 0.323592 O\n0.779842 0.710169 0.676408 O\n0.549386 0.739181 0.261109 O\n0.450614 0.260819 0.738891 O\n0.049386 0.260819 0.238891 O\n0.950614 0.739181 0.761109 O\n0.574672 0.755317 0.989549 O\n0.425328 0.244683 0.010451 O\n0.074672 0.244683 0.510451 O\n0.925328 0.755317 0.489549 O\n",
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},
{
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