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{
"id": "mp-1199356",
"created_at": "2022-09-04T14:44:53.239452Z",
"structure_string": "La4 H24 C8 S4 N4 O36\n1.0\n9.085300 0.000000 0.000000\n0.000000 6.732020 0.000000\n0.000000 5.651208 14.371866\nLa H C S N O\n4 24 8 4 4 36\ndirect\n0.235777 0.338016 0.409308 La\n0.264223 0.338016 0.909308 La\n0.764223 0.661984 0.590692 La\n0.735777 0.661984 0.090692 La\n0.188521 0.918363 0.662428 H\n0.311479 0.918363 0.162428 H\n0.811479 0.081637 0.337572 H\n0.688521 0.081637 0.837572 H\n0.052982 0.094375 0.657766 H\n0.447018 0.094375 0.157766 H\n0.947018 0.905625 0.342234 H\n0.552982 0.905625 0.842234 H\n0.132153 0.958067 0.759865 H\n0.367847 0.958067 0.259865 H\n0.867847 0.041933 0.240135 H\n0.632153 0.041933 0.740135 H\n0.468474 0.279824 0.577102 H\n0.031526 0.279824 0.077102 H\n0.531526 0.720176 0.422898 H\n0.968474 0.720176 0.922898 H\n0.465393 0.051596 0.573342 H\n0.034607 0.051596 0.073342 H\n0.534607 0.948404 0.426658 H\n0.965393 0.948404 0.926658 H\n0.225165 0.153046 0.679791 H\n0.274835 0.153046 0.179791 H\n0.774835 0.846954 0.320209 H\n0.725165 0.846954 0.820209 H\n0.532459 0.580997 0.282225 C\n0.967541 0.580997 0.782225 C\n0.467541 0.419003 0.717775 C\n0.032459 0.419003 0.217775 C\n0.525886 0.361874 0.270463 C\n0.974114 0.361874 0.770463 C\n0.474114 0.638126 0.729537 C\n0.025886 0.638126 0.229537 C\n0.164957 0.742752 0.523555 S\n0.335043 0.742752 0.023555 S\n0.835043 0.257248 0.476445 S\n0.664957 0.257248 0.976445 S\n0.150881 0.031546 0.689676 N\n0.349119 0.031546 0.189676 N\n0.849119 0.968454 0.310324 N\n0.650881 0.968454 0.810324 N\n0.233136 0.568702 0.499270 O\n0.266864 0.568702 0.999270 O\n0.766864 0.431298 0.500730 O\n0.733136 0.431298 0.000730 O\n0.228832 0.950356 0.461563 O\n0.271168 0.950356 0.961563 O\n0.771168 0.049644 0.538437 O\n0.728832 0.049644 0.038437 O\n0.444747 0.219699 0.327082 O\n0.055253 0.219699 0.827082 O\n0.555253 0.780301 0.672918 O\n0.944747 0.780301 0.172918 O\n0.415837 0.190564 0.548509 O\n0.084163 0.190564 0.048509 O\n0.584163 0.809436 0.451491 O\n0.915837 0.809436 0.951491 O\n0.446778 0.606543 0.342737 O\n0.053222 0.606543 0.842737 O\n0.553222 0.393457 0.657263 O\n0.946778 0.393457 0.157263 O\n0.120318 0.280456 0.269240 O\n0.379682 0.280456 0.769240 O\n0.879682 0.719544 0.730760 O\n0.620318 0.719544 0.230760 O\n0.997585 0.253975 0.493252 O\n0.502415 0.253975 0.993252 O\n0.002415 0.746025 0.506748 O\n0.497585 0.746025 0.006748 O\n0.100058 0.657575 0.295465 O\n0.399942 0.657575 0.795465 O\n0.899942 0.342425 0.704535 O\n0.600058 0.342425 0.204535 O\n0.195716 0.707131 0.622195 O\n0.304284 0.707131 0.122195 O\n0.804284 0.292869 0.377805 O\n0.695716 0.292869 0.877805 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"La",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-La-N-O-S",
"density": 2.7130329887056437,
"density_atomic": 0.09101063776095555,
"volume": 879.0181232453771,
"volume_molar": 6.61696358596836,
"formula_full": "La4 H24 C8 S4 N4 O36",
"formula_reduced": "LaH6C2SNO9",
"formula_anonymous": "ABCD2E6F9",
"energy": -540.5652286300001,
"energy_per_atom": -6.7570653578750015,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -514.38922863,
"band_gap": 3.3487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.666000Z",
"spacegroup": 14
},
{
"id": "mp-849337",
"created_at": "2022-09-04T14:44:30.367787Z",
"structure_string": "Na1 Li3 Ti2 Fe2 P6 O24\n1.0\n7.895100 -4.237351 0.000000\n7.895100 4.237351 0.000000\n5.620886 0.000000 6.978064\nNa Li Ti Fe P O\n1 3 2 2 6 24\ndirect\n0.495506 0.495506 0.495506 Na\n0.261489 0.922424 0.674611 Li\n0.674611 0.261489 0.922424 Li\n0.922424 0.674611 0.261489 Li\n0.853260 0.853260 0.853260 Ti\n0.142635 0.142635 0.142635 Ti\n0.353937 0.353937 0.353937 Fe\n0.652462 0.652462 0.652462 Fe\n0.248756 0.535888 0.967958 P\n0.042774 0.749671 0.460061 P\n0.460061 0.042774 0.749671 P\n0.535888 0.967958 0.248756 P\n0.967958 0.248756 0.535888 P\n0.749671 0.460061 0.042774 P\n0.469689 0.863088 0.752780 O\n0.752780 0.469689 0.863088 O\n0.194985 0.381751 0.000983 O\n0.115269 0.740488 0.877543 O\n0.266824 0.110190 0.900777 O\n0.863088 0.752780 0.469689 O\n0.993638 0.805126 0.622895 O\n0.458695 0.507997 0.823047 O\n0.201398 0.550927 0.479991 O\n0.622895 0.993638 0.805126 O\n0.110190 0.900777 0.266824 O\n0.479991 0.201398 0.550927 O\n0.507997 0.823047 0.458695 O\n0.877543 0.115269 0.740488 O\n0.381751 0.000983 0.194985 O\n0.823047 0.458695 0.507997 O\n0.550927 0.479991 0.201398 O\n0.000983 0.194985 0.381751 O\n0.162456 0.213358 0.528059 O\n0.740488 0.877543 0.115269 O\n0.900777 0.266824 0.110190 O\n0.805126 0.622895 0.993638 O\n0.213358 0.528059 0.162456 O\n0.528059 0.162456 0.213358 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9201797611647256,
"density_atomic": 0.08138916206873556,
"volume": 466.8926308383403,
"volume_molar": 7.3991924808294804,
"formula_full": "Na1 Li3 Ti2 Fe2 P6 O24",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -295.11910956,
"energy_per_atom": -7.766292356842106,
"energy_above_hull": null,
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"energy_uncorrected": -274.11910956,
"band_gap": 2.4483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9988096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.307000Z",
"spacegroup": 146
},
{
"id": "mp-744690",
"created_at": "2022-09-04T14:44:49.222396Z",
"structure_string": "Na3 Li9 Ti6 Fe6 P18 O72\n1.0\n8.501383 0.000000 0.000000\n-4.248488 7.883648 0.000000\n-0.014919 -1.018333 20.986354\nNa Li Ti Fe P O\n3 9 6 6 18 72\ndirect\n0.345857 0.688504 0.663000 Na\n0.334496 0.668360 0.163937 Na\n0.675771 0.351181 0.333681 Na\n0.127756 0.621670 0.782516 Li\n0.582910 0.537397 0.696350 Li\n0.761772 0.766944 0.912979 Li\n0.460427 0.290670 0.449596 Li\n0.913481 0.202047 0.367433 Li\n0.080000 0.418617 0.572642 Li\n0.812663 0.967990 0.105847 Li\n0.234612 0.889675 0.025059 Li\n0.416601 0.086371 0.241442 Li\n0.189719 0.382054 0.952161 Ti\n0.473865 0.953883 0.881405 Ti\n0.529843 0.057208 0.614964 Ti\n0.860411 0.722893 0.287399 Ti\n0.131815 0.268396 0.716441 Ti\n0.142267 0.281365 0.214781 Ti\n0.810174 0.618119 0.547294 Fe\n0.866318 0.734378 0.783607 Fe\n0.208650 0.411505 0.449921 Fe\n0.471786 0.941438 0.382286 Fe\n0.536478 0.075725 0.114088 Fe\n0.807457 0.615415 0.047989 Fe\n0.904220 0.094891 0.847717 P\n0.288597 0.996619 0.748081 P\n0.473272 0.242710 0.987277 P\n0.863919 0.431396 0.676177 P\n0.052026 0.671464 0.917775 P\n0.239896 0.766358 0.512621 P\n0.426582 0.575900 0.821325 P\n0.622529 0.668442 0.416213 P\n0.804430 0.900140 0.653716 P\n0.196510 0.100139 0.344335 P\n0.385980 0.341767 0.585386 P\n0.576385 0.434681 0.180713 P\n0.759296 0.245001 0.485214 P\n0.958030 0.336996 0.081841 P\n0.138320 0.574024 0.320266 P\n0.522504 0.762318 0.010169 P\n0.717020 0.003334 0.249247 P\n0.094266 0.905463 0.155234 P\n0.384684 0.728500 0.824466 O\n0.572076 0.846910 0.944509 O\n0.239414 0.832805 0.927708 O\n0.987190 0.190203 0.910898 O\n0.704874 0.050084 0.843364 O\n0.004391 0.210823 0.792409 O\n0.409746 0.975855 0.698636 O\n0.373479 0.026842 0.815817 O\n0.526835 0.141181 0.937369 O\n0.719208 0.245443 0.664735 O\n0.038899 0.442841 0.707237 O\n0.068861 0.515858 0.936148 O\n0.262704 0.152462 0.733605 O\n0.303958 0.243489 0.963145 O\n0.712301 0.392434 0.489846 O\n0.628083 0.420756 0.997628 O\n0.922480 0.514022 0.611180 O\n0.793902 0.522114 0.723289 O\n0.980395 0.645376 0.848268 O\n0.567978 0.501973 0.599757 O\n0.325511 0.855143 0.578532 O\n0.924626 0.703384 0.962341 O\n0.042646 0.718147 0.507890 O\n0.320107 0.451896 0.872188 O\n0.341896 0.885209 0.460071 O\n0.627313 0.629886 0.829988 O\n0.743280 0.640177 0.366176 O\n0.362289 0.491088 0.752361 O\n0.109095 0.829871 0.745055 O\n0.700222 0.693833 0.483426 O\n0.877153 0.821736 0.604616 O\n0.749412 0.799941 0.715741 O\n0.052082 0.913846 0.332940 O\n0.922048 0.931121 0.844026 O\n0.375042 0.117634 0.371219 O\n0.401762 0.182985 0.601439 O\n0.605076 0.822783 0.397762 O\n0.635757 0.906702 0.630491 O\n0.065097 0.065591 0.160518 O\n0.952656 0.087733 0.669877 O\n0.245683 0.182590 0.277704 O\n0.124618 0.188788 0.391249 O\n0.314598 0.317368 0.515992 O\n0.904777 0.163575 0.259158 O\n0.658338 0.518511 0.246452 O\n0.248464 0.364306 0.629812 O\n0.376274 0.396550 0.179275 O\n0.654954 0.119022 0.537069 O\n0.668389 0.550958 0.126896 O\n0.959625 0.297572 0.493674 O\n0.076385 0.309878 0.033023 O\n0.697572 0.161845 0.416602 O\n0.442831 0.496998 0.409320 O\n0.049276 0.362347 0.149352 O\n0.194453 0.481179 0.267212 O\n0.087677 0.468084 0.380479 O\n0.380897 0.575867 0.000509 O\n0.259874 0.600612 0.511778 O\n0.698922 0.778660 0.038758 O\n0.731526 0.846797 0.269023 O\n0.941198 0.495507 0.071141 O\n0.963366 0.569655 0.297470 O\n0.288411 0.755251 0.328200 O\n0.447231 0.849352 0.058433 O\n0.641600 0.966794 0.179475 O\n0.589925 0.040093 0.292576 O\n0.988975 0.784766 0.207279 O\n0.293833 0.947298 0.163805 O\n0.028854 0.826606 0.087329 O\n0.778068 0.169123 0.080408 O\n0.418721 0.138038 0.048483 O\n0.580579 0.262550 0.177935 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
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"Li",
"Ti",
"Fe",
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],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9079977029022204,
"density_atomic": 0.08104963245229087,
"volume": 1406.5455517901955,
"volume_molar": 7.43018885809862,
"formula_full": "Na3 Li9 Ti6 Fe6 P18 O72",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -864.37584651,
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"updated_at": "2021-11-28T01:36:41.178000Z",
"spacegroup": 1
},
{
"id": "mp-1199733",
"created_at": "2022-09-04T14:45:04.762907Z",
"structure_string": "Ir4 C4 S4 N24 Cl8 O32\n1.0\n15.755619 0.000000 0.000000\n0.000000 7.503374 0.000000\n0.000000 7.304727 11.744234\nIr C S N Cl O\n4 4 4 24 8 32\ndirect\n0.862312 0.872453 0.243321 Ir\n0.362312 0.127547 0.256679 Ir\n0.137688 0.127547 0.756679 Ir\n0.637688 0.872453 0.743321 Ir\n0.079848 0.691785 0.228405 C\n0.579848 0.308215 0.271595 C\n0.920152 0.308215 0.771595 C\n0.420152 0.691785 0.728405 C\n0.994224 0.550278 0.277691 S\n0.494224 0.449722 0.222309 S\n0.005776 0.449722 0.722309 S\n0.505776 0.550278 0.777691 S\n0.783329 0.030112 0.244339 N\n0.283329 0.969888 0.255661 N\n0.216671 0.969888 0.755661 N\n0.716671 0.030112 0.744339 N\n0.967000 0.995508 0.264228 N\n0.467000 0.004492 0.235772 N\n0.033000 0.004492 0.735772 N\n0.533000 0.995508 0.764228 N\n0.809884 0.625485 0.271094 N\n0.309884 0.374515 0.228906 N\n0.190116 0.374515 0.728906 N\n0.690116 0.625485 0.771094 N\n0.891980 0.984323 0.091594 N\n0.391980 0.015677 0.408406 N\n0.108020 0.015677 0.908406 N\n0.608020 0.984323 0.591594 N\n0.882548 0.675638 0.424797 N\n0.382548 0.324362 0.075203 N\n0.117452 0.324362 0.575203 N\n0.617452 0.675638 0.924797 N\n0.143854 0.789271 0.191112 N\n0.643854 0.210729 0.308888 N\n0.856146 0.210729 0.808888 N\n0.356146 0.789271 0.691112 N\n0.130524 0.376118 0.013359 Cl\n0.630524 0.623882 0.486641 Cl\n0.869476 0.623882 0.986641 Cl\n0.369476 0.376118 0.513359 Cl\n0.137803 0.894276 0.484899 Cl\n0.637803 0.105724 0.015101 Cl\n0.862197 0.105724 0.515101 Cl\n0.362197 0.894276 0.984899 Cl\n0.203429 0.287924 0.986589 O\n0.703429 0.712076 0.513411 O\n0.796571 0.712076 0.013411 O\n0.296571 0.287924 0.486589 O\n0.054264 0.258165 0.018628 O\n0.554264 0.741835 0.481372 O\n0.945736 0.741835 0.981372 O\n0.445736 0.258165 0.518628 O\n0.142646 0.366627 0.119139 O\n0.642646 0.633373 0.380861 O\n0.857354 0.633373 0.880861 O\n0.357354 0.366627 0.619139 O\n0.119991 0.593552 0.917724 O\n0.619991 0.406448 0.582276 O\n0.880009 0.406448 0.082276 O\n0.380009 0.593552 0.417724 O\n0.062823 0.791166 0.471336 O\n0.562823 0.208834 0.028664 O\n0.937177 0.208834 0.528664 O\n0.437177 0.791166 0.971336 O\n0.213554 0.775518 0.491597 O\n0.713554 0.224482 0.008403 O\n0.786446 0.224482 0.508403 O\n0.286446 0.775518 0.991597 O\n0.143256 0.109010 0.390619 O\n0.643256 0.890990 0.109381 O\n0.856744 0.890990 0.609381 O\n0.356744 0.109010 0.890619 O\n0.128903 0.883492 0.593286 O\n0.628903 0.116508 0.906714 O\n0.871097 0.116508 0.406714 O\n0.371097 0.883492 0.093286 O\n",
"nsites": 76,
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"elements": [
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"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ir-N-O-S",
"density": 2.4840225559966855,
"density_atomic": 0.054738996587384195,
"volume": 1388.4068897513528,
"volume_molar": 11.001554897679538,
"formula_full": "Ir4 C4 S4 N24 Cl8 O32",
"formula_reduced": "IrCSN6(ClO4)2",
"formula_anonymous": "ABCD2E6F8",
"energy": -398.96179788,
"energy_per_atom": -5.2494973405263154,
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"energy_uncorrected": -366.30179788,
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"updated_at": "2021-11-28T01:36:45.501000Z",
"spacegroup": 14
},
{
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