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{
"id": "mp-42805",
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"structure_string": "K1 Cu2 H20 N3 Cl8 O4\n1.0\n7.680435 0.000000 0.000000\n0.000000 7.680435 0.000000\n0.000000 0.000000 8.007301\nK Cu H N Cl O\n1 2 20 3 8 4\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.250989 Cu\n0.500000 0.000000 0.749011 Cu\n0.571675 0.415721 0.074564 H\n0.571961 0.416121 0.425462 H\n0.583879 0.571961 0.574538 H\n0.584279 0.571675 0.925436 H\n0.573844 0.074658 0.066468 H\n0.573555 0.075008 0.431300 H\n0.925342 0.573844 0.933532 H\n0.924992 0.573555 0.568700 H\n0.916288 0.072261 0.074366 H\n0.927739 0.916288 0.925634 H\n0.072261 0.083712 0.925634 H\n0.083712 0.927739 0.074366 H\n0.074658 0.426156 0.933532 H\n0.075008 0.426445 0.568700 H\n0.426156 0.925342 0.066468 H\n0.426445 0.924992 0.431300 H\n0.415721 0.428325 0.925436 H\n0.416121 0.428039 0.574538 H\n0.428325 0.584279 0.074564 H\n0.428039 0.583879 0.425462 H\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.713484 0.217751 0.247840 Cl\n0.714370 0.203790 0.746049 Cl\n0.796210 0.714370 0.253951 Cl\n0.782249 0.713484 0.752160 Cl\n0.217751 0.286516 0.752160 Cl\n0.203790 0.285630 0.253951 Cl\n0.285630 0.796210 0.746049 Cl\n0.286516 0.782249 0.247840 Cl\n0.500000 0.000000 0.503334 O\n0.000000 0.500000 0.005552 O\n0.000000 0.500000 0.496666 O\n0.500000 0.000000 0.994448 O\n",
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"formula_full": "K1 Cu2 H20 N3 Cl8 O4",
"formula_reduced": "KCu2H20N3(Cl2O)4",
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"spacegroup": 81
},
{
"id": "mp-754810",
"created_at": "2022-09-04T14:42:28.771895Z",
"structure_string": "Li2 Mn1 V1 P2 H2 O10\n1.0\n5.501967 -0.048545 -0.133190\n-2.159870 7.007774 0.124176\n-0.765502 -1.863735 4.752667\nLi Mn V P H O\n2 1 1 2 2 10\ndirect\n0.388208 0.825304 0.743389 Li\n0.611941 0.174716 0.256564 Li\n0.999986 0.500172 0.000438 Mn\n0.000005 0.999949 0.000029 V\n0.367056 0.233994 0.672323 P\n0.632697 0.765942 0.327614 P\n0.074581 0.345320 0.357796 H\n0.925604 0.654704 0.642154 H\n0.041300 0.719888 0.841032 O\n0.222428 0.383888 0.710430 O\n0.333379 0.662828 0.304707 O\n0.258587 0.072375 0.367138 O\n0.337925 0.115716 0.881742 O\n0.662164 0.884223 0.118349 O\n0.741549 0.927604 0.632655 O\n0.666339 0.337045 0.694953 O\n0.777621 0.616271 0.289648 O\n0.958628 0.280060 0.159040 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.09848153417481077,
"volume": 182.7753817080966,
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"formula_full": "Li2 Mn1 V1 P2 H2 O10",
"formula_reduced": "Li2MnVP2(HO5)2",
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"spacegroup": 2
},
{
"id": "mp-1173221",
"created_at": "2022-09-04T14:42:20.819757Z",
"structure_string": "Sr4 Ca2 Tl1 Cu4 Pb1 O14\n1.0\n-2.687366 2.687366 12.253198\n2.687366 -2.687366 12.253198\n2.687366 2.687366 -12.253198\nSr Ca Tl Cu Pb O\n4 2 1 4 1 14\ndirect\n0.392409 0.892409 0.500000 Sr\n0.892409 0.392409 0.500000 Sr\n0.107591 0.607591 0.500000 Sr\n0.607591 0.107591 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Tl\n0.822262 0.822262 0.000000 Cu\n0.320435 0.320435 0.000000 Cu\n0.679565 0.679565 0.000000 Cu\n0.177738 0.177738 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.065302 0.065302 0.500640 O\n0.564662 0.564662 0.499360 O\n0.065302 0.564662 0.000000 O\n0.564662 0.065302 0.000000 O\n0.934698 0.934698 0.499360 O\n0.435338 0.435338 0.500640 O\n0.934698 0.435338 0.000000 O\n0.435338 0.934698 0.000000 O\n0.912880 0.912880 0.000000 O\n0.415060 0.415060 0.000000 O\n0.584940 0.584940 0.000000 O\n0.087120 0.087120 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 26,
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"elements": [
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"Tl",
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],
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"density": 6.194266073733895,
"density_atomic": 0.07345312357379115,
"volume": 353.9672478853857,
"volume_molar": 8.198617658444636,
"formula_full": "Sr4 Ca2 Tl1 Cu4 Pb1 O14",
"formula_reduced": "Sr4Ca2TlCu4PbO14",
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"energy": -156.50991057,
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},
{
"id": "mp-1176343",
"created_at": "2022-09-04T14:42:21.065264Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.694601 0.000000 0.000000\n-0.055026 8.932494 0.000000\n-0.039343 -0.196734 10.387081\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.245179 0.918999 0.879925 Na\n0.251137 0.918690 0.381757 Na\n0.000066 0.739115 0.624278 Na\n0.500560 0.738215 0.624490 Na\n0.001871 0.737159 0.125108 Na\n0.496687 0.737137 0.126680 Na\n0.504836 0.260177 0.872305 Na\n0.503096 0.264773 0.380362 Na\n0.996569 0.263399 0.378141 Na\n0.753557 0.084390 0.119375 Na\n0.985996 0.276123 0.877578 Li\n0.757562 0.091091 0.624551 Li\n0.749483 0.645093 0.888851 Fe\n0.750914 0.646721 0.392280 Fe\n0.247757 0.352494 0.615278 Fe\n0.246611 0.352257 0.106128 Fe\n0.245255 0.582848 0.849116 P\n0.249789 0.585432 0.353288 P\n0.754638 0.402895 0.650695 P\n0.748440 0.414405 0.144936 P\n0.757433 0.945372 0.859795 C\n0.750001 0.945495 0.369101 C\n0.247538 0.060622 0.636113 C\n0.249206 0.060099 0.134745 C\n0.251141 0.916612 0.644647 O\n0.251346 0.915780 0.142819 O\n0.750857 0.884573 0.972979 O\n0.751895 0.893017 0.485327 O\n0.747256 0.858360 0.758204 O\n0.750950 0.852387 0.270372 O\n0.062373 0.681670 0.886011 O\n0.434297 0.673013 0.893057 O\n0.064394 0.681466 0.392471 O\n0.437497 0.681425 0.392196 O\n0.251062 0.562357 0.699444 O\n0.750235 0.556999 0.584594 O\n0.248498 0.562012 0.204100 O\n0.747831 0.568991 0.080753 O\n0.232995 0.426030 0.909985 O\n0.771364 0.428961 0.800253 O\n0.250000 0.433088 0.420546 O\n0.753790 0.436827 0.294042 O\n0.566045 0.306037 0.619073 O\n0.931764 0.303905 0.605057 O\n0.560187 0.319697 0.106413 O\n0.932246 0.319632 0.100562 O\n0.242200 0.146000 0.739005 O\n0.246193 0.144608 0.238210 O\n0.249280 0.123635 0.524000 O\n0.249676 0.122868 0.022661 O\n0.773243 0.089248 0.847415 O\n0.747204 0.087801 0.350926 O\n",
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"elements": [
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],
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"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
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"spacegroup": 1
},
{
"id": "mp-1204585",
"created_at": "2022-09-04T14:42:23.649498Z",
"structure_string": "Ba8 Na2 Al4 B16 Cl6 O36\n1.0\n12.226555 0.000000 0.000000\n0.000000 12.226555 0.000000\n0.000000 0.000000 6.921825\nBa Na Al B Cl O\n8 2 4 16 6 36\ndirect\n0.482940 0.777909 0.721313 Ba\n0.517060 0.222091 0.721313 Ba\n0.017060 0.277909 0.221313 Ba\n0.982940 0.722091 0.221313 Ba\n0.222091 0.517060 0.721313 Ba\n0.777909 0.482940 0.721313 Ba\n0.277909 0.017060 0.221313 Ba\n0.722091 0.982940 0.221313 Ba\n0.500000 0.500000 0.393895 Na\n0.000000 0.000000 0.893895 Na\n0.797455 0.797455 0.713643 Al\n0.202545 0.202545 0.713643 Al\n0.702545 0.297455 0.213643 Al\n0.297455 0.702545 0.213643 Al\n0.732930 0.732930 0.086659 B\n0.267070 0.267070 0.086659 B\n0.767070 0.232930 0.586659 B\n0.232930 0.767070 0.586659 B\n0.684437 0.684437 0.417852 B\n0.315563 0.315563 0.417852 B\n0.815563 0.184437 0.917852 B\n0.184437 0.815563 0.917852 B\n0.034300 0.766461 0.682311 B\n0.965700 0.233539 0.682311 B\n0.465700 0.266461 0.182311 B\n0.534300 0.733539 0.182311 B\n0.233539 0.965700 0.682311 B\n0.766461 0.034300 0.682311 B\n0.266461 0.465700 0.182311 B\n0.733539 0.534300 0.182311 B\n0.500000 0.500000 0.781185 Cl\n0.000000 0.000000 0.281185 Cl\n0.500000 0.000000 0.948928 Cl\n0.000000 0.500000 0.448928 Cl\n0.000000 0.500000 0.948928 Cl\n0.500000 0.000000 0.448928 Cl\n0.614287 0.756467 0.046594 O\n0.385713 0.243533 0.046594 O\n0.885713 0.256467 0.546594 O\n0.114287 0.743533 0.546594 O\n0.243533 0.385713 0.046594 O\n0.756467 0.614287 0.046594 O\n0.256467 0.885713 0.546594 O\n0.743533 0.114287 0.546594 O\n0.563525 0.701972 0.368671 O\n0.436475 0.298028 0.368671 O\n0.936475 0.201972 0.868671 O\n0.063525 0.798028 0.868671 O\n0.298028 0.436475 0.368671 O\n0.701972 0.563525 0.368671 O\n0.201972 0.936475 0.868671 O\n0.798028 0.063525 0.868671 O\n0.801841 0.801841 0.969987 O\n0.198159 0.198159 0.969987 O\n0.698159 0.301841 0.469987 O\n0.301841 0.698159 0.469987 O\n0.701623 0.701623 0.621500 O\n0.298377 0.298377 0.621500 O\n0.798377 0.201623 0.121500 O\n0.201623 0.798377 0.121500 O\n0.753679 0.753679 0.294581 O\n0.246321 0.246321 0.294581 O\n0.746321 0.253679 0.794581 O\n0.253679 0.746321 0.794581 O\n0.928213 0.760998 0.624425 O\n0.071787 0.239002 0.624425 O\n0.571787 0.260998 0.124425 O\n0.428213 0.739002 0.124425 O\n0.239002 0.071787 0.624425 O\n0.760998 0.928213 0.624425 O\n0.260998 0.571787 0.124425 O\n0.739002 0.428213 0.124425 O\n",
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"formula_full": "Ba8 Na2 Al4 B16 Cl6 O36",
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},
{
"id": "mp-1195775",
"created_at": "2022-09-04T14:42:39.439139Z",
"structure_string": "B4 P4 H16 N4 O16 F4\n1.0\n7.707613 0.000000 0.000000\n0.000000 7.707613 0.000000\n0.000000 0.000000 7.707613\nB P H N O F\n4 4 16 4 16 4\ndirect\n0.134334 0.634334 0.865666 B\n0.634334 0.865666 0.134334 B\n0.865666 0.134334 0.634334 B\n0.365666 0.365666 0.365666 B\n0.901507 0.901507 0.901507 P\n0.098493 0.401507 0.598493 P\n0.401507 0.598493 0.098493 P\n0.598493 0.098493 0.401507 P\n0.083716 0.749753 0.394418 H\n0.605582 0.583716 0.750247 H\n0.249753 0.105582 0.916284 H\n0.583716 0.750247 0.605582 H\n0.105582 0.916284 0.249753 H\n0.749753 0.394418 0.083716 H\n0.916284 0.249753 0.105582 H\n0.394418 0.083716 0.749753 H\n0.750247 0.605582 0.583716 H\n0.416284 0.250247 0.894418 H\n0.894418 0.416284 0.250247 H\n0.250247 0.894418 0.416284 H\n0.045296 0.954704 0.454704 H\n0.545296 0.545296 0.545296 H\n0.454704 0.045296 0.954704 H\n0.954704 0.454704 0.045296 H\n0.122192 0.877808 0.377808 N\n0.622192 0.622192 0.622192 N\n0.377808 0.122192 0.877808 N\n0.877808 0.377808 0.122192 N\n0.959092 0.707066 0.889101 O\n0.110899 0.459092 0.792934 O\n0.207066 0.610899 0.040908 O\n0.459092 0.792934 0.110899 O\n0.610899 0.040908 0.207066 O\n0.707066 0.889101 0.959092 O\n0.040908 0.207066 0.610899 O\n0.889101 0.959092 0.707066 O\n0.792934 0.110899 0.459092 O\n0.540908 0.292934 0.389101 O\n0.389101 0.540908 0.292934 O\n0.292934 0.389101 0.540908 O\n0.014721 0.014721 0.014721 O\n0.985279 0.514721 0.485279 O\n0.514721 0.485279 0.985279 O\n0.485279 0.985279 0.514721 O\n0.240270 0.740270 0.759730 F\n0.740270 0.759730 0.240270 F\n0.759730 0.240270 0.740270 F\n0.259730 0.259730 0.259730 F\n",
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{
"id": "mp-753882",
"created_at": "2022-09-04T14:42:19.485514Z",
"structure_string": "Li6 Mn1 V1 P2 C2 O14\n1.0\n0.477684 4.984407 0.000224\n-0.000550 0.000348 6.601329\n8.563596 0.141059 -0.000704\nLi Mn V P C O\n6 1 1 2 2 14\ndirect\n0.794297 0.250005 0.104399 Li\n0.202876 0.749999 0.895910 Li\n0.267295 0.024141 0.274623 Li\n0.267219 0.475741 0.274702 Li\n0.733723 0.523270 0.724863 Li\n0.733706 0.976821 0.724896 Li\n0.218286 0.249978 0.663128 Mn\n0.791947 0.750015 0.327133 V\n0.732621 0.249993 0.409031 P\n0.267057 0.750006 0.589666 P\n0.671231 0.750020 0.037688 C\n0.327075 0.249985 0.964943 C\n0.919814 0.749957 0.067504 O\n0.394502 0.249985 0.107300 O\n0.487696 0.750090 0.159091 O\n0.168769 0.749899 0.425593 O\n0.418113 0.249966 0.425643 O\n0.581607 0.750020 0.569303 O\n0.821562 0.250081 0.575800 O\n0.512806 0.249966 0.844701 O\n0.606161 0.750026 0.895478 O\n0.078568 0.250008 0.938010 O\n0.842740 0.066437 0.307460 O\n0.842595 0.433521 0.307445 O\n0.158807 0.933715 0.692829 O\n0.158927 0.566355 0.692862 O\n",
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"id": "mp-1177607",
"created_at": "2022-09-04T14:42:49.190574Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.082410 0.000000 0.000000\n0.000000 10.434791 0.000000\n0.000000 0.007323 14.308366\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750234 0.002547 0.666316 Li\n0.250022 0.001696 0.999732 Li\n0.749978 0.001696 0.999732 Li\n0.250361 0.001921 0.333404 Li\n0.749639 0.001921 0.333404 Li\n0.249766 0.002547 0.666316 Li\n0.249197 0.497139 0.500580 Li\n0.750803 0.497139 0.500580 Li\n0.249866 0.498274 0.166893 Li\n0.750134 0.498274 0.166893 Li\n0.250137 0.497499 0.832627 Li\n0.749863 0.497499 0.832627 Li\n0.500000 0.781605 0.159945 Mn\n0.500000 0.781060 0.494622 Mn\n0.500000 0.780783 0.826376 Mn\n0.000000 0.719269 0.326773 Mn\n0.000000 0.720455 0.661580 Fe\n0.000000 0.718150 0.992485 Fe\n0.500000 0.280460 0.008728 Fe\n0.500000 0.279770 0.341957 Fe\n0.500000 0.279160 0.675024 Co\n0.000000 0.219768 0.837966 Co\n0.000000 0.219388 0.506520 Co\n0.000000 0.218526 0.172266 Co\n0.000000 0.908393 0.805647 P\n0.000000 0.908616 0.137535 P\n0.000000 0.909546 0.472709 P\n0.500000 0.590740 0.305397 P\n0.500000 0.588460 0.640267 P\n0.500000 0.591753 0.973263 P\n0.000000 0.402768 0.360774 P\n0.000000 0.403861 0.027053 P\n0.000000 0.403033 0.693548 P\n0.500000 0.099610 0.860009 P\n0.500000 0.096977 0.194293 P\n0.500000 0.098403 0.528531 P\n0.500000 0.959453 0.236993 O\n0.500000 0.960593 0.571037 O\n0.500000 0.960660 0.900085 O\n0.000000 0.904398 0.580042 O\n0.000000 0.903389 0.912847 O\n0.000000 0.904899 0.244998 O\n0.202048 0.838305 0.092271 O\n0.797952 0.838305 0.092271 O\n0.202479 0.839510 0.427489 O\n0.797521 0.839510 0.427489 O\n0.200871 0.837339 0.759538 O\n0.799129 0.837339 0.759538 O\n0.703309 0.658946 0.595236 O\n0.296691 0.658946 0.595236 O\n0.702371 0.661569 0.260817 O\n0.297629 0.661569 0.260817 O\n0.703316 0.663722 0.929608 O\n0.296684 0.663722 0.929608 O\n0.500000 0.594042 0.412967 O\n0.500000 0.593737 0.080538 O\n0.500000 0.594052 0.747553 O\n0.000000 0.540338 0.402825 O\n0.000000 0.541953 0.068502 O\n0.000000 0.541124 0.734918 O\n0.500000 0.453150 0.264058 O\n0.500000 0.454972 0.930713 O\n0.500000 0.449021 0.600550 O\n0.000000 0.400559 0.253399 O\n0.000000 0.400611 0.919773 O\n0.000000 0.400393 0.586075 O\n0.202384 0.333151 0.072539 O\n0.202536 0.331923 0.405732 O\n0.203234 0.332358 0.738886 O\n0.796766 0.332358 0.738886 O\n0.797616 0.333151 0.072539 O\n0.797464 0.331923 0.405732 O\n0.704941 0.168056 0.904847 O\n0.295059 0.168056 0.904847 O\n0.704639 0.167535 0.238049 O\n0.704162 0.169385 0.572401 O\n0.295361 0.167535 0.238049 O\n0.295838 0.169385 0.572401 O\n0.500000 0.103852 0.751922 O\n0.500000 0.097457 0.420970 O\n0.500000 0.096775 0.086791 O\n0.000000 0.046779 0.765443 O\n0.000000 0.047438 0.097492 O\n0.000000 0.048055 0.432308 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4775028256395544,
"density_atomic": 0.09249745827779972,
"volume": 908.1330618590717,
"volume_molar": 6.510601342053711,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -611.96833929,
"energy_per_atom": -7.2853373725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.74433929,
"band_gap": 0.2042999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8453655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.659000Z",
"spacegroup": 6
}
]
}