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{
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{
"id": "mp-686466",
"created_at": "2022-09-04T14:46:37.772095Z",
"structure_string": "Pr32 Si32 N54 Cl6 O28\n1.0\n10.520406 0.000000 0.000000\n-0.038111 10.527638 0.000000\n-0.135809 -0.097212 20.988869\nPr Si N Cl O\n32 32 54 6 28\ndirect\n0.043076 0.816787 0.345278 Pr\n0.039292 0.822790 0.844964 Pr\n0.101415 0.103482 0.552136 Pr\n0.178005 0.188621 0.224506 Pr\n0.187294 0.198917 0.731689 Pr\n0.192315 0.440968 0.087459 Pr\n0.217148 0.470705 0.585182 Pr\n0.311126 0.540043 0.342008 Pr\n0.301498 0.530130 0.843907 Pr\n0.320995 0.784589 0.485164 Pr\n0.311423 0.817732 0.980181 Pr\n0.398427 0.903168 0.302337 Pr\n0.409229 0.893730 0.801390 Pr\n0.449325 0.176246 0.094214 Pr\n0.457675 0.180805 0.594184 Pr\n0.543188 0.683956 0.153791 Pr\n0.528349 0.678032 0.638491 Pr\n0.610569 0.392307 0.949659 Pr\n0.618340 0.396017 0.445538 Pr\n0.684718 0.309729 0.271961 Pr\n0.673601 0.303712 0.771953 Pr\n0.693435 0.048236 0.913243 Pr\n0.692838 0.052307 0.410724 Pr\n0.819837 0.958190 0.153796 Pr\n0.797068 0.962474 0.655919 Pr\n0.825229 0.688972 0.025449 Pr\n0.815357 0.697761 0.517288 Pr\n0.888136 0.605170 0.198808 Pr\n0.961452 0.468471 0.771248 Pr\n0.946016 0.320354 0.403149 Pr\n0.959234 0.301121 0.914109 Pr\n0.850870 0.645400 0.678295 Pr\n0.072565 0.571164 0.463370 Si\n0.075542 0.570783 0.964559 Si\n0.080030 0.741122 0.098495 Si\n0.074115 0.754614 0.593600 Si\n0.196501 0.075213 0.372896 Si\n0.200909 0.078767 0.869746 Si\n0.242583 0.302060 0.458379 Si\n0.249081 0.301102 0.958107 Si\n0.253924 0.696912 0.710803 Si\n0.262367 0.695637 0.211736 Si\n0.306287 0.917354 0.124398 Si\n0.302806 0.922269 0.623030 Si\n0.417988 0.254683 0.347323 Si\n0.420690 0.253039 0.846804 Si\n0.427994 0.427194 0.214088 Si\n0.428229 0.428254 0.713282 Si\n0.570513 0.926029 0.036556 Si\n0.570371 0.928163 0.534580 Si\n0.580036 0.754196 0.902223 Si\n0.580154 0.758560 0.400204 Si\n0.689860 0.418964 0.128658 Si\n0.693635 0.423448 0.627493 Si\n0.738216 0.199031 0.041600 Si\n0.746968 0.198050 0.539832 Si\n0.754736 0.807124 0.289287 Si\n0.749703 0.808077 0.785619 Si\n0.803372 0.579895 0.375438 Si\n0.807516 0.581652 0.876413 Si\n0.916185 0.248330 0.153383 Si\n0.925583 0.252323 0.652072 Si\n0.928625 0.070553 0.285555 Si\n0.929778 0.072032 0.784926 Si\n0.059612 0.623652 0.041732 N\n0.063104 0.634628 0.538514 N\n0.077770 0.048367 0.317510 N\n0.080416 0.047820 0.815467 N\n0.136136 0.421941 0.471700 N\n0.141891 0.423122 0.970437 N\n0.154307 0.168367 0.436960 N\n0.160899 0.178358 0.928918 N\n0.189793 0.849147 0.079299 N\n0.178369 0.873255 0.574293 N\n0.323748 0.127461 0.326396 N\n0.332735 0.122124 0.823416 N\n0.353566 0.821691 0.188216 N\n0.337542 0.830489 0.689126 N\n0.363019 0.574422 0.224479 N\n0.352471 0.571752 0.719165 N\n0.368268 0.347250 0.411274 N\n0.376243 0.346030 0.910884 N\n0.423829 0.943123 0.069599 N\n0.425362 0.944524 0.570172 N\n0.443747 0.363628 0.288435 N\n0.445425 0.364085 0.787918 N\n0.549599 0.867371 0.459447 N\n0.549144 0.863159 0.961485 N\n0.575248 0.454409 0.184045 N\n0.577391 0.447230 0.684041 N\n0.626841 0.850830 0.335475 N\n0.633384 0.849875 0.839999 N\n0.630171 0.075614 0.028539 N\n0.638723 0.074321 0.529400 N\n0.639370 0.325772 0.066547 N\n0.647613 0.312338 0.572005 N\n0.675397 0.625758 0.921240 N\n0.676092 0.636074 0.421750 N\n0.688671 0.773000 0.710923 N\n0.724208 0.569878 0.594541 N\n0.796311 0.429904 0.842100 N\n0.760549 0.428483 0.354482 N\n0.784811 0.242794 0.464187 N\n0.778893 0.242447 0.965523 N\n0.818744 0.374226 0.175714 N\n0.829709 0.378863 0.676790 N\n0.848544 0.681181 0.314801 N\n0.852054 0.680989 0.812846 N\n0.866193 0.922304 0.275280 N\n0.863913 0.925416 0.773174 N\n0.851443 0.156734 0.094940 N\n0.876788 0.159756 0.587724 N\n0.924001 0.562613 0.431457 N\n0.926431 0.561526 0.932693 N\n0.931226 0.775273 0.124302 N\n0.927265 0.805168 0.614142 N\n0.948198 0.139889 0.213238 N\n0.951120 0.148410 0.713738 N\n0.081366 0.431308 0.286214 Cl\n0.423184 0.584041 0.037126 Cl\n0.575724 0.068539 0.214100 Cl\n0.560405 0.076337 0.713077 Cl\n0.931242 0.932521 0.459594 Cl\n0.919217 0.915504 0.960454 Cl\n0.061139 0.309212 0.140657 O\n0.074691 0.299575 0.634553 O\n0.133882 0.381171 0.804698 O\n0.140458 0.649974 0.163770 O\n0.132029 0.664491 0.659626 O\n0.167201 0.660082 0.417096 O\n0.165062 0.666051 0.919494 O\n0.208124 0.736315 0.283275 O\n0.192574 0.719699 0.782725 O\n0.241045 0.926322 0.392672 O\n0.242696 0.928624 0.889745 O\n0.279360 0.060699 0.154980 O\n0.258909 0.071327 0.642433 O\n0.306556 0.279446 0.031596 O\n0.289685 0.265725 0.533635 O\n0.337961 0.335621 0.167074 O\n0.340702 0.333231 0.666325 O\n0.374445 0.617838 0.554551 O\n0.431513 0.711065 0.877980 O\n0.431570 0.710982 0.379092 O\n0.570063 0.210382 0.866458 O\n0.565775 0.209871 0.368181 O\n0.663473 0.832778 0.080886 O\n0.661228 0.834877 0.577624 O\n0.709135 0.758606 0.215849 O\n0.732522 0.567170 0.105611 O\n0.836065 0.158938 0.331903 O\n0.838412 0.158373 0.832520 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Pr",
"Si",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pr-Si",
"density": 4.875165161308356,
"density_atomic": 0.06538695416953737,
"volume": 2324.622731407393,
"volume_molar": 9.210003488441442,
"formula_full": "Pr32 Si32 N54 Cl6 O28",
"formula_reduced": "Pr16Si16N27Cl3O14",
"formula_anonymous": "A3B14C16D16E27",
"energy": -1260.06146759,
"energy_per_atom": -8.28987807625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1217.64746759,
"band_gap": 2.2198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.303000Z",
"spacegroup": 1
},
{
"id": "mp-667424",
"created_at": "2022-09-04T14:45:58.953988Z",
"structure_string": "P8 Os16 C60 O52 F24\n1.0\n4.958256 9.207795 0.000000\n-4.958256 9.207795 0.000000\n0.000000 3.592076 29.768877\nP Os C O F\n8 16 60 52 24\ndirect\n0.501322 0.203289 0.349833 P\n0.203289 0.501322 0.849833 P\n0.685604 0.766557 0.085666 P\n0.233443 0.314396 0.414334 P\n0.314396 0.233443 0.914334 P\n0.766557 0.685604 0.585666 P\n0.498678 0.796711 0.650167 P\n0.796711 0.498678 0.150167 P\n0.341465 0.230785 0.832647 Os\n0.940931 0.595517 0.108554 Os\n0.769215 0.658535 0.667353 Os\n0.754076 0.464271 0.602539 Os\n0.535729 0.245924 0.897461 Os\n0.413046 0.654945 0.615842 Os\n0.245924 0.535729 0.397461 Os\n0.658535 0.769215 0.167353 Os\n0.586954 0.345055 0.384158 Os\n0.230785 0.341465 0.332647 Os\n0.404483 0.059069 0.391446 Os\n0.595517 0.940931 0.608554 Os\n0.654945 0.413046 0.115842 Os\n0.059069 0.404483 0.891446 Os\n0.464271 0.754076 0.102539 Os\n0.345055 0.586954 0.884158 Os\n0.655951 0.950960 0.054512 C\n0.501703 0.221735 0.792764 C\n0.950960 0.655951 0.554512 C\n0.350227 0.912136 0.697054 C\n0.498297 0.778265 0.207236 C\n0.344049 0.049040 0.945488 C\n0.449871 0.052269 0.564421 C\n0.649773 0.087864 0.302946 C\n0.029074 0.671681 0.399879 C\n0.495094 0.103130 0.650059 C\n0.499546 0.402307 0.089458 C\n0.052269 0.449871 0.064421 C\n0.947731 0.550129 0.935579 C\n0.314220 0.735172 0.140155 C\n0.197833 0.807532 0.626217 C\n0.796331 0.736488 0.211205 C\n0.449305 0.573051 0.824549 C\n0.739610 0.432241 0.055865 C\n0.807532 0.197833 0.126217 C\n0.725449 0.411020 0.547844 C\n0.597693 0.500454 0.410542 C\n0.273531 0.989955 0.417396 C\n0.429436 0.012640 0.834534 C\n0.203669 0.263512 0.788795 C\n0.010045 0.726469 0.082604 C\n0.736488 0.796331 0.711205 C\n0.588980 0.274551 0.952156 C\n0.567759 0.260390 0.444135 C\n0.087864 0.649773 0.802946 C\n0.735172 0.314220 0.640155 C\n0.989955 0.273531 0.917396 C\n0.504906 0.896870 0.349941 C\n0.049040 0.344049 0.445488 C\n0.726469 0.010045 0.582604 C\n0.260390 0.567759 0.944135 C\n0.274551 0.588980 0.452156 C\n0.402307 0.499546 0.589458 C\n0.012640 0.429436 0.334534 C\n0.570564 0.987360 0.165466 C\n0.411020 0.725449 0.047844 C\n0.103130 0.495094 0.150059 C\n0.263512 0.203669 0.288795 C\n0.778265 0.498297 0.707236 C\n0.500454 0.597693 0.910542 C\n0.426949 0.550695 0.675451 C\n0.671681 0.029074 0.899879 C\n0.192468 0.802167 0.873783 C\n0.328319 0.970926 0.100121 C\n0.573051 0.449305 0.324549 C\n0.685780 0.264828 0.859845 C\n0.221735 0.501703 0.292764 C\n0.987360 0.570564 0.665466 C\n0.264828 0.685780 0.359845 C\n0.970926 0.328319 0.600121 C\n0.896870 0.504906 0.849941 C\n0.912136 0.350227 0.197054 C\n0.432241 0.739610 0.555865 C\n0.550129 0.947731 0.435579 C\n0.550695 0.426949 0.175451 C\n0.802167 0.192468 0.373783 C\n0.117060 0.363246 0.036406 O\n0.765437 0.898704 0.900096 O\n0.488754 0.430980 0.209982 O\n0.436333 0.202083 0.674414 O\n0.882940 0.636754 0.963594 O\n0.212926 0.598133 0.267539 O\n0.202083 0.436333 0.174414 O\n0.437889 0.790283 0.520045 O\n0.379273 0.710481 0.013477 O\n0.898560 0.068524 0.133103 O\n0.234563 0.101296 0.099904 O\n0.797326 0.059081 0.565983 O\n0.931476 0.101440 0.366897 O\n0.597556 0.598736 0.425178 O\n0.269027 0.781625 0.337611 O\n0.126168 0.279199 0.760932 O\n0.797917 0.563667 0.825586 O\n0.720801 0.873832 0.739068 O\n0.202674 0.940919 0.434017 O\n0.289519 0.620727 0.486523 O\n0.059081 0.797326 0.065983 O\n0.620727 0.289519 0.986523 O\n0.873832 0.720801 0.239068 O\n0.882042 0.480199 0.333821 O\n0.401867 0.787074 0.232461 O\n0.940919 0.202674 0.934017 O\n0.101296 0.234563 0.599904 O\n0.598133 0.212926 0.767539 O\n0.279199 0.126168 0.260932 O\n0.787074 0.401867 0.732461 O\n0.480199 0.882042 0.833821 O\n0.209717 0.562111 0.979955 O\n0.511246 0.569020 0.790018 O\n0.898704 0.765437 0.400096 O\n0.218375 0.730973 0.162389 O\n0.781625 0.269027 0.837611 O\n0.430980 0.488754 0.709982 O\n0.569020 0.511246 0.290018 O\n0.402444 0.401264 0.574822 O\n0.401264 0.402444 0.074822 O\n0.363246 0.117060 0.536406 O\n0.563667 0.797917 0.325586 O\n0.710481 0.379273 0.513477 O\n0.117958 0.519801 0.666179 O\n0.636754 0.882940 0.463594 O\n0.068524 0.898560 0.633103 O\n0.562111 0.209717 0.479955 O\n0.790283 0.437889 0.020045 O\n0.598736 0.597556 0.925178 O\n0.730973 0.218375 0.662389 O\n0.101440 0.931476 0.866897 O\n0.519801 0.117958 0.166179 O\n0.064192 0.504998 0.551043 F\n0.278716 0.988296 0.925700 F\n0.692044 0.175524 0.276592 F\n0.081427 0.278500 0.487982 F\n0.721284 0.011704 0.074300 F\n0.175524 0.692044 0.776592 F\n0.964463 0.405045 0.225075 F\n0.036619 0.219409 0.180253 F\n0.824476 0.307956 0.223408 F\n0.780591 0.963381 0.319747 F\n0.219409 0.036619 0.680253 F\n0.935808 0.495002 0.448957 F\n0.011704 0.721284 0.574300 F\n0.307956 0.824476 0.723408 F\n0.035537 0.594955 0.774925 F\n0.594955 0.035537 0.274925 F\n0.988296 0.278716 0.425700 F\n0.278500 0.081427 0.987982 F\n0.405045 0.964463 0.725075 F\n0.721500 0.918573 0.012018 F\n0.918573 0.721500 0.512018 F\n0.495002 0.935808 0.948957 F\n0.963381 0.780591 0.819747 F\n0.504998 0.064192 0.051043 F\n",
"nsites": 160,
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"elements": [
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"Os",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Os-P",
"density": 3.2378104503140834,
"density_atomic": 0.05886307522976034,
"volume": 2718.1726298782683,
"volume_molar": 10.230761366941447,
"formula_full": "P8 Os16 C60 O52 F24",
"formula_reduced": "P2Os4C15O13F6",
"formula_anonymous": "A2B4C6D13E15",
"energy": -1260.3687440699998,
"energy_per_atom": -7.877304650437499,
"energy_above_hull": null,
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"energy_uncorrected": -1213.55674407,
"band_gap": 2.9584,
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"total_magnetization": 0.0007613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.146000Z",
"spacegroup": 15
},
{
"id": "mp-764875",
"created_at": "2022-09-04T14:46:22.932006Z",
"structure_string": "Fe36 P24 O96\n1.0\n10.082270 0.000000 0.000000\n0.000000 8.915780 0.000000\n0.000000 3.309130 20.794774\nFe P O\n36 24 96\ndirect\n0.906817 0.935110 0.940276 Fe\n0.395579 0.903006 0.892198 Fe\n0.214549 0.960110 0.542367 Fe\n0.614766 0.891081 0.583347 Fe\n0.582213 0.793843 0.782688 Fe\n0.113561 0.957663 0.243932 Fe\n0.704007 0.896883 0.296121 Fe\n0.082213 0.706157 0.717312 Fe\n0.114766 0.608919 0.916653 Fe\n0.714549 0.539890 0.957633 Fe\n0.279497 0.764168 0.359386 Fe\n0.878093 0.723405 0.425106 Fe\n0.895579 0.596994 0.607802 Fe\n0.378093 0.776595 0.074894 Fe\n0.779497 0.735832 0.140614 Fe\n0.406817 0.564890 0.559724 Fe\n0.386439 0.457663 0.743932 Fe\n0.795993 0.396883 0.796121 Fe\n0.204007 0.603117 0.203879 Fe\n0.613561 0.542337 0.256068 Fe\n0.593183 0.435110 0.440276 Fe\n0.220503 0.264168 0.859386 Fe\n0.621907 0.223405 0.925106 Fe\n0.104421 0.403006 0.392198 Fe\n0.121907 0.276595 0.574894 Fe\n0.720503 0.235832 0.640614 Fe\n0.285451 0.460110 0.042367 Fe\n0.885234 0.391081 0.083347 Fe\n0.917787 0.293843 0.282688 Fe\n0.295993 0.103117 0.703879 Fe\n0.886439 0.042337 0.756068 Fe\n0.417787 0.206157 0.217312 Fe\n0.385234 0.108919 0.416653 Fe\n0.785451 0.039890 0.457633 Fe\n0.604421 0.096994 0.107802 Fe\n0.093183 0.064890 0.059724 Fe\n0.130073 0.949982 0.828189 P\n0.644987 0.870567 0.999033 P\n0.924498 0.966896 0.605921 P\n0.357210 0.807783 0.669474 P\n0.857210 0.692217 0.830526 P\n0.555341 0.801236 0.439274 P\n0.431519 0.848993 0.217808 P\n0.424498 0.533104 0.894079 P\n0.144987 0.629433 0.500967 P\n0.630073 0.550018 0.671811 P\n0.931519 0.651007 0.282192 P\n0.055341 0.698764 0.060726 P\n0.944659 0.301236 0.939274 P\n0.068481 0.348993 0.717808 P\n0.369927 0.449982 0.328189 P\n0.855013 0.370567 0.499033 P\n0.575502 0.466896 0.105921 P\n0.568481 0.151007 0.782192 P\n0.444659 0.198764 0.560726 P\n0.142790 0.307783 0.169474 P\n0.642790 0.192217 0.330526 P\n0.075502 0.033104 0.394079 P\n0.355013 0.129433 0.000967 P\n0.869927 0.050018 0.171811 P\n0.533525 0.998041 0.825101 O\n0.497529 0.843722 0.982983 O\n0.074180 0.900339 0.765999 O\n0.243386 0.920681 0.646732 O\n0.443101 0.887831 0.715262 O\n0.200071 0.819597 0.874779 O\n0.815248 0.945640 0.556501 O\n0.788702 0.840059 0.794613 O\n0.739423 0.745227 0.983891 O\n0.957381 0.941129 0.429411 O\n0.608966 0.912122 0.483443 O\n0.135096 0.941042 0.344037 O\n0.937047 0.727277 0.889149 O\n0.969148 0.806607 0.638156 O\n0.429735 0.877987 0.403093 O\n0.985054 0.974498 0.139781 O\n0.469148 0.693393 0.861844 O\n0.437047 0.772723 0.610851 O\n0.294178 0.984224 0.042803 O\n0.759444 0.928831 0.191745 O\n0.319792 0.880003 0.264421 O\n0.239423 0.754773 0.516109 O\n0.668433 0.779556 0.391731 O\n0.288702 0.659941 0.705387 O\n0.315248 0.554360 0.943499 O\n0.700071 0.680403 0.625221 O\n0.943101 0.612169 0.784738 O\n0.653106 0.883402 0.072502 O\n0.743386 0.579319 0.853268 O\n0.882310 0.766178 0.325138 O\n0.574180 0.599661 0.734001 O\n0.553793 0.774288 0.256279 O\n0.020680 0.854553 0.021287 O\n0.997529 0.656278 0.517017 O\n0.520680 0.645447 0.478713 O\n0.053793 0.725712 0.243721 O\n0.382310 0.733822 0.174862 O\n0.542619 0.441129 0.929411 O\n0.891034 0.412122 0.983443 O\n0.153106 0.616598 0.427498 O\n0.364904 0.441042 0.844037 O\n0.168433 0.720444 0.108269 O\n0.033525 0.501959 0.674899 O\n0.070265 0.377987 0.903093 O\n0.514946 0.474498 0.639781 O\n0.819792 0.619997 0.235579 O\n0.205822 0.484224 0.542803 O\n0.740556 0.428831 0.691745 O\n0.259444 0.571169 0.308255 O\n0.794178 0.515776 0.457197 O\n0.180208 0.380003 0.764421 O\n0.485054 0.525502 0.360219 O\n0.929735 0.622013 0.096907 O\n0.966475 0.498041 0.325101 O\n0.831567 0.279556 0.891731 O\n0.635096 0.558958 0.155963 O\n0.846894 0.383402 0.572502 O\n0.108966 0.587878 0.016557 O\n0.457381 0.558871 0.070589 O\n0.617690 0.266178 0.825138 O\n0.946207 0.274288 0.756279 O\n0.479320 0.354553 0.521287 O\n0.002471 0.343722 0.482983 O\n0.979320 0.145447 0.978713 O\n0.446207 0.225712 0.743721 O\n0.425820 0.400339 0.265999 O\n0.117690 0.233822 0.674862 O\n0.256614 0.420681 0.146732 O\n0.346894 0.116598 0.927498 O\n0.056899 0.387831 0.215262 O\n0.299929 0.319597 0.374779 O\n0.684752 0.445640 0.056501 O\n0.711298 0.340059 0.294613 O\n0.331567 0.220444 0.608269 O\n0.760577 0.245227 0.483891 O\n0.680208 0.119997 0.735579 O\n0.240556 0.071169 0.808255 O\n0.705822 0.015776 0.957197 O\n0.562953 0.227277 0.389149 O\n0.530852 0.306607 0.138156 O\n0.014946 0.025502 0.860219 O\n0.570265 0.122013 0.596907 O\n0.030852 0.193393 0.361844 O\n0.062953 0.272723 0.110851 O\n0.864904 0.058958 0.655963 O\n0.391034 0.087878 0.516557 O\n0.042619 0.058871 0.570589 O\n0.260577 0.254773 0.016109 O\n0.211298 0.159941 0.205387 O\n0.184752 0.054360 0.443499 O\n0.799929 0.180403 0.125221 O\n0.556899 0.112169 0.284738 O\n0.756614 0.079319 0.353268 O\n0.925820 0.099661 0.234001 O\n0.502471 0.156278 0.017017 O\n0.466475 0.001959 0.174899 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.8107236547787644,
"density_atomic": 0.08345507014252708,
"volume": 1869.2692934483011,
"volume_molar": 7.216027438135523,
"formula_full": "Fe36 P24 O96",
"formula_reduced": "Fe3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1260.47948932,
"energy_per_atom": -8.079996726410258,
"energy_above_hull": null,
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"energy_uncorrected": -1113.31148932,
"band_gap": 3.0130000000000003,
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"total_magnetization": 144.0033488,
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"updated_at": "2021-11-28T01:37:35.633000Z",
"spacegroup": 14
},
{
"id": "mp-1247687",
"created_at": "2022-09-04T14:40:21.269830Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O96\n1.0\n10.878923 0.000669 -0.001063\n0.000937 15.249154 -0.001403\n-0.001048 -0.000987 10.745165\nSr Ca Ti Mn O\n4 28 8 24 96\ndirect\n0.011405 0.124637 0.498268 Sr\n0.485948 0.376561 0.002358 Sr\n0.235183 0.377549 0.247140 Sr\n0.268109 0.124370 0.253307 Sr\n0.017251 0.124636 0.995589 Ca\n0.023136 0.625193 0.496490 Ca\n0.022967 0.625249 0.996805 Ca\n0.523612 0.124709 0.495499 Ca\n0.524452 0.124937 0.995302 Ca\n0.523258 0.625278 0.495205 Ca\n0.523010 0.625177 0.995663 Ca\n0.480335 0.376561 0.505504 Ca\n0.479187 0.873487 0.005077 Ca\n0.479545 0.873283 0.504772 Ca\n0.976902 0.377065 0.004264 Ca\n0.975999 0.376969 0.504270 Ca\n0.976220 0.872823 0.004435 Ca\n0.976657 0.873019 0.503847 Ca\n0.228573 0.377946 0.744405 Ca\n0.228977 0.872108 0.246016 Ca\n0.228743 0.871977 0.745567 Ca\n0.728655 0.374856 0.246753 Ca\n0.727092 0.374882 0.745150 Ca\n0.727210 0.875070 0.245682 Ca\n0.726758 0.875106 0.745296 Ca\n0.275191 0.124470 0.755259 Ca\n0.273376 0.625375 0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 0.728697 0.396493 O\n0.396460 0.728890 0.896353 O\n0.885370 0.236085 0.391309 O\n0.891612 0.232796 0.897590 O\n0.896152 0.728929 0.397576 O\n0.896271 0.728889 0.897387 O\n0.138678 0.237654 0.360409 O\n0.143880 0.232758 0.853273 O\n0.146654 0.728378 0.352860 O\n0.146527 0.728379 0.852515 O\n0.646434 0.229569 0.354335 O\n0.646167 0.230400 0.853245 O\n0.646211 0.729331 0.353243 O\n0.646014 0.729326 0.853003 O\n0.362554 0.262851 0.140654 O\n0.357799 0.267657 0.648228 O\n0.355153 0.770283 0.146108 O\n0.355263 0.770209 0.646416 O\n0.853262 0.269193 0.141369 O\n0.853412 0.268326 0.641967 O\n0.853957 0.770741 0.146739 O\n0.854130 0.770745 0.646970 O\n0.358411 0.487471 0.142160 O\n0.354921 0.481400 0.646647 O\n0.358890 0.980359 0.145150 O\n0.357849 0.980409 0.648099 O\n0.854511 0.479825 0.146470 O\n0.854127 0.479340 0.646974 O\n0.852348 0.980136 0.141802 O\n0.853444 0.981541 0.641855 O\n0.139819 0.011399 0.358938 O\n0.143918 0.016154 0.853851 O\n0.144814 0.522885 0.354936 O\n0.146120 0.522495 0.851693 O\n0.646462 0.019775 0.353047 O\n0.646945 0.020296 0.852323 O\n0.646239 0.521291 0.354446 O\n0.645037 0.519935 0.853980 O\n0.398747 0.016223 0.394641 O\n0.397925 0.018246 0.892970 O\n0.395706 0.520665 0.396087 O\n0.394555 0.522820 0.892991 O\n0.885849 0.013062 0.391162 O\n0.891462 0.016920 0.897663 O\n0.895444 0.521776 0.397795 O\n0.896186 0.521299 0.897381 O\n0.102404 0.482603 0.101786 O\n0.104151 0.480108 0.604353 O\n0.106255 0.981277 0.104890 O\n0.107056 0.979670 0.607535 O\n0.610472 0.484785 0.108891 O\n0.604684 0.481000 0.602223 O\n0.603241 0.978542 0.101946 O\n0.602565 0.979082 0.602370 O\n0.001455 0.379003 0.284556 O\n0.007492 0.378172 0.786725 O\n0.007854 0.870963 0.284766 O\n0.007711 0.871707 0.786888 O\n0.509914 0.375809 0.287578 O\n0.511446 0.375442 0.779510 O\n0.511776 0.874314 0.290474 O\n0.511429 0.874594 0.790658 O\n0.499064 0.123609 0.211846 O\n0.491345 0.124460 0.710184 O\n0.490496 0.626570 0.211300 O\n0.490128 0.625479 0.709331 O\n0.991363 0.124550 0.217573 O\n0.989729 0.124845 0.724808 O\n0.988469 0.625425 0.209964 O\n0.988834 0.625045 0.709778 O\n0.240367 0.124161 0.024606 O\n0.247237 0.124655 0.533295 O\n0.238733 0.626101 0.039200 O\n0.239943 0.625366 0.540574 O\n0.739725 0.124128 0.039921 O\n0.740467 0.124770 0.540258 O\n0.740260 0.625863 0.039092 O\n0.739271 0.625230 0.540062 O\n0.259744 0.378431 0.474650 O\n0.252707 0.378171 0.964668 O\n0.260053 0.871433 0.464178 O\n0.258698 0.872094 0.962753 O\n0.758651 0.376285 0.461702 O\n0.757930 0.375734 0.961442 O\n0.758959 0.873656 0.461097 O\n0.759831 0.874250 0.960029 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.3876339438663035,
"density_atomic": 0.08975843052259937,
"volume": 1782.5623628714768,
"volume_molar": 6.709275914181395,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O96",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1260.77426014,
"energy_per_atom": -7.879839125875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1154.79026014,
"band_gap": 0.3421000000000003,
"is_gap_direct": true,
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"total_magnetization": 72.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 1
},
{
"id": "mp-1099704",
"created_at": "2022-09-04T14:48:05.722489Z",
"structure_string": "La28 Sm4 Mn28 Fe4 O80\n1.0\n-0.000779 0.002265 11.407891\n11.854325 0.002326 -0.000630\n-5.923710 15.759674 -5.700065\nLa Sm Mn Fe O\n28 4 28 4 80\ndirect\n0.296010 0.062468 0.110162 La\n0.298773 0.064526 0.611133 La\n0.298750 0.564976 0.611877 La\n0.798659 0.064940 0.611709 La\n0.802608 0.565477 0.109530 La\n0.798949 0.565047 0.612118 La\n0.187042 0.433726 0.387788 La\n0.183872 0.436572 0.891145 La\n0.186127 0.934495 0.386530 La\n0.188094 0.934600 0.888864 La\n0.686791 0.435256 0.387734 La\n0.686244 0.934685 0.387585 La\n0.686704 0.936895 0.891005 La\n0.047151 0.294248 0.111232 La\n0.048859 0.297646 0.612219 La\n0.048424 0.796613 0.611407 La\n0.548867 0.294670 0.110549 La\n0.548802 0.298537 0.613602 La\n0.550057 0.796849 0.111067 La\n0.548896 0.796320 0.611682 La\n0.436996 0.202754 0.387667 La\n0.440334 0.205748 0.888896 La\n0.435832 0.702047 0.386142 La\n0.438544 0.704108 0.889546 La\n0.935250 0.202129 0.386542 La\n0.934845 0.205067 0.889777 La\n0.935933 0.702895 0.387117 La\n0.934054 0.704062 0.890259 La\n0.292336 0.566320 0.109985 Sm\n0.797340 0.066262 0.109850 Sm\n0.689884 0.434469 0.891398 Sm\n0.046708 0.794104 0.110386 Sm\n0.001282 0.000044 0.499497 Mn\n0.001405 0.499860 0.499663 Mn\n0.501120 0.999747 0.499504 Mn\n0.503112 0.502084 0.001595 Mn\n0.501389 0.499906 0.499812 Mn\n0.252603 0.250851 0.001292 Mn\n0.250945 0.249475 0.499362 Mn\n0.251521 0.750052 0.001149 Mn\n0.251452 0.749643 0.499517 Mn\n0.752390 0.250134 0.000952 Mn\n0.751236 0.250201 0.500124 Mn\n0.750852 0.749709 0.499402 Mn\n0.103829 0.096155 0.247271 Mn\n0.108726 0.100589 0.751161 Mn\n0.109096 0.598764 0.248964 Mn\n0.107948 0.598964 0.751095 Mn\n0.608214 0.098274 0.248514 Mn\n0.608417 0.100551 0.750610 Mn\n0.604085 0.598593 0.246441 Mn\n0.608487 0.598866 0.752425 Mn\n0.357218 0.400998 0.247705 Mn\n0.359919 0.401326 0.751972 Mn\n0.354740 0.897467 0.247179 Mn\n0.358357 0.901697 0.750688 Mn\n0.856931 0.400162 0.248841 Mn\n0.856141 0.401253 0.751514 Mn\n0.858259 0.901067 0.247309 Mn\n0.857977 0.901468 0.751379 Mn\n0.003010 0.998594 0.001666 Fe\n0.002969 0.501408 0.001652 Fe\n0.504011 0.999936 0.000299 Fe\n0.754495 0.751793 0.000846 Fe\n0.109531 0.116304 0.472933 O\n0.110211 0.115272 0.976668 O\n0.109495 0.617112 0.473633 O\n0.110202 0.618921 0.979947 O\n0.609660 0.116195 0.472920 O\n0.609593 0.118899 0.975671 O\n0.609877 0.617490 0.474682 O\n0.615595 0.619494 0.974189 O\n0.135448 0.386075 0.026301 O\n0.136140 0.383213 0.525906 O\n0.132056 0.880114 0.028442 O\n0.135690 0.882750 0.524594 O\n0.636029 0.383423 0.023898 O\n0.635498 0.382923 0.525920 O\n0.639710 0.889249 0.025823 O\n0.636321 0.883492 0.525669 O\n0.359604 0.106650 0.473694 O\n0.363906 0.106504 0.975734 O\n0.360067 0.606986 0.474067 O\n0.359165 0.605477 0.973172 O\n0.860135 0.107597 0.474338 O\n0.861517 0.105964 0.977628 O\n0.860070 0.607371 0.474036 O\n0.859602 0.604590 0.974096 O\n0.384979 0.399488 0.030596 O\n0.385424 0.391585 0.524387 O\n0.387719 0.891541 0.025504 O\n0.386529 0.892456 0.526157 O\n0.885833 0.391013 0.021762 O\n0.885967 0.392817 0.525704 O\n0.888266 0.892979 0.029656 O\n0.885264 0.891632 0.524203 O\n0.104489 0.121859 0.140694 O\n0.104320 0.121411 0.641121 O\n0.106937 0.623087 0.140766 O\n0.104161 0.621311 0.641484 O\n0.612866 0.121166 0.141342 O\n0.604118 0.122389 0.640915 O\n0.612795 0.623570 0.140778 O\n0.604835 0.620127 0.642471 O\n0.462774 0.379411 0.357760 O\n0.474306 0.379899 0.859219 O\n0.460473 0.878141 0.357981 O\n0.461058 0.879400 0.859995 O\n0.962659 0.378308 0.358532 O\n0.962336 0.379533 0.860253 O\n0.962904 0.878490 0.357039 O\n0.962129 0.879238 0.860850 O\n0.356155 0.266568 0.140944 O\n0.355012 0.270288 0.641551 O\n0.358176 0.764929 0.140435 O\n0.354322 0.770064 0.641296 O\n0.853913 0.268014 0.140234 O\n0.853180 0.270628 0.641804 O\n0.861913 0.769761 0.140324 O\n0.854713 0.770367 0.641590 O\n0.211110 0.227343 0.356994 O\n0.216471 0.231577 0.860546 O\n0.214336 0.730315 0.358492 O\n0.212481 0.730597 0.860143 O\n0.712778 0.230266 0.358349 O\n0.713956 0.231964 0.859862 O\n0.709829 0.728624 0.357423 O\n0.711917 0.732373 0.860868 O\n0.422738 0.066427 0.249110 O\n0.422996 0.070056 0.750562 O\n0.415521 0.569204 0.243724 O\n0.421948 0.569351 0.750082 O\n0.915870 0.069852 0.244433 O\n0.923069 0.069819 0.750848 O\n0.924384 0.567892 0.249376 O\n0.921982 0.568802 0.750973 O\n0.172837 0.430457 0.249729 O\n0.173673 0.430954 0.751430 O\n0.166051 0.925171 0.244031 O\n0.172479 0.931639 0.750368 O\n0.671498 0.431734 0.249251 O\n0.672505 0.431392 0.756377 O\n0.673797 0.930514 0.249560 O\n0.672258 0.931994 0.750263 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Mn",
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],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.867988877316113,
"density_atomic": 0.06755692200792025,
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"volume_molar": 8.91417279090065,
"formula_full": "La28 Sm4 Mn28 Fe4 O80",
"formula_reduced": "La7SmMn7FeO20",
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"energy": -1261.3592584,
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"band_gap": 0.0013000000000005,
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"updated_at": "2021-11-28T01:38:28.983000Z",
"spacegroup": 1
},
{
"id": "mp-1205072",
"created_at": "2022-09-04T14:39:41.628668Z",
"structure_string": "K2 Na6 Al24 Si24 H16 O96\n1.0\n0.000022 -9.003010 -0.000055\n-10.360489 -0.000027 0.758976\n0.031469 0.000121 -19.624193\nK Na Al Si H O\n2 6 24 24 16 96\ndirect\n0.603491 0.750008 0.249991 K\n0.396503 0.250007 0.749989 K\n0.878630 0.001505 0.749359 Na\n0.121371 0.998518 0.250631 Na\n0.423370 0.749999 0.749989 Na\n0.878622 0.498516 0.750631 Na\n0.121372 0.501503 0.249361 Na\n0.576626 0.250001 0.249990 Na\n0.415661 0.627141 0.000967 Al\n0.415685 0.872858 0.499016 Al\n0.584885 0.873938 0.999222 Al\n0.584910 0.626069 0.500762 Al\n0.741309 0.773947 0.859196 Al\n0.914334 0.875801 0.998265 Al\n0.741330 0.726062 0.640783 Al\n0.914359 0.624224 0.501709 Al\n0.259447 0.727476 0.140520 Al\n0.085697 0.624917 0.000977 Al\n0.259468 0.772531 0.359459 Al\n0.085737 0.875106 0.498998 Al\n0.415081 0.126070 0.000762 Al\n0.415107 0.373936 0.499223 Al\n0.584309 0.372858 0.999015 Al\n0.584335 0.127141 0.500969 Al\n0.740528 0.272529 0.859458 Al\n0.914254 0.375109 0.998996 Al\n0.740547 0.227474 0.640521 Al\n0.914291 0.124914 0.500976 Al\n0.258664 0.226062 0.140783 Al\n0.085632 0.124226 0.001708 Al\n0.258687 0.273947 0.359198 Al\n0.085657 0.375800 0.498268 Al\n0.243608 0.533326 0.860789 Si\n0.571153 0.515999 0.859609 Si\n0.243627 0.966689 0.639187 Si\n0.571173 0.984002 0.640377 Si\n0.757032 0.969911 0.138606 Si\n0.429352 0.986764 0.140534 Si\n0.757051 0.530103 0.361374 Si\n0.429375 0.513243 0.359449 Si\n0.069821 0.776701 0.858953 Si\n0.069837 0.723315 0.641023 Si\n0.929507 0.723175 0.139566 Si\n0.929527 0.776835 0.360407 Si\n0.242945 0.030105 0.861376 Si\n0.570622 0.013241 0.859449 Si\n0.242959 0.469911 0.638605 Si\n0.570640 0.486761 0.640535 Si\n0.756364 0.466689 0.139186 Si\n0.428820 0.484006 0.140375 Si\n0.756387 0.033324 0.360790 Si\n0.428842 0.016001 0.359611 Si\n0.070469 0.276838 0.860407 Si\n0.070483 0.223175 0.639567 Si\n0.930153 0.223314 0.141021 Si\n0.930176 0.276699 0.358954 Si\n0.854616 0.563886 0.929168 H\n0.854681 0.936158 0.570823 H\n0.148298 0.932265 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O\n0.592919 0.554979 0.329017 O\n0.060003 0.526372 0.449226 O\n0.752261 0.554535 0.444209 O\n0.446751 0.519410 0.443619 O\n0.127174 0.632400 0.826803 O\n0.197986 0.880363 0.836908 O\n0.914818 0.812761 0.823699 O\n0.434458 0.775789 0.949766 O\n0.749608 0.812395 0.947886 O\n0.055829 0.771581 0.942503 O\n0.127183 0.867619 0.673170 O\n0.198004 0.619658 0.663072 O\n0.914841 0.687248 0.676279 O\n0.434476 0.724212 0.550219 O\n0.749632 0.687618 0.552094 O\n0.055848 0.728439 0.557472 O\n0.869644 0.866748 0.172182 O\n0.803749 0.616882 0.161365 O\n0.084702 0.690119 0.175451 O\n0.567202 0.724910 0.050583 O\n0.250259 0.689612 0.051700 O\n0.942890 0.728788 0.056151 O\n0.869659 0.633263 0.327795 O\n0.803778 0.883135 0.338603 O\n0.084725 0.809877 0.324523 O\n0.567234 0.775096 0.449408 O\n0.250286 0.810393 0.448279 O\n0.942915 0.771240 0.443823 O\n0.607303 0.372312 0.825559 O\n0.701560 0.109170 0.836470 O\n0.407076 0.054981 0.829018 O\n0.939991 0.026370 0.949226 O\n0.247734 0.054537 0.944207 O\n0.553242 0.019409 0.943618 O\n0.607327 0.127696 0.674425 O\n0.701573 0.390829 0.663516 O\n0.407088 0.445032 0.670966 O\n0.940014 0.473653 0.550752 O\n0.247758 0.445483 0.555773 O\n0.553269 0.480594 0.556365 O\n0.396158 0.131111 0.175661 O\n0.295927 0.389484 0.162849 O\n0.591918 0.439363 0.172183 O\n0.059190 0.475439 0.050847 O\n0.751027 0.441986 0.056347 O\n0.447665 0.479816 0.056311 O\n0.396186 0.368892 0.324325 O\n0.295942 0.110521 0.337143 O\n0.591933 0.060649 0.327797 O\n0.059248 0.024598 0.449129 O\n0.751063 0.058023 0.443628 O\n0.447698 0.020184 0.443674 O\n0.130335 0.133267 0.827796 O\n0.196217 0.383133 0.838601 O\n0.915269 0.309875 0.824521 O\n0.432753 0.275098 0.949407 O\n0.749707 0.310395 0.948277 O\n0.057079 0.271240 0.943823 O\n0.130347 0.366750 0.672183 O\n0.196244 0.116882 0.661366 O\n0.915293 0.190117 0.675453 O\n0.432786 0.224908 0.550581 O\n0.749733 0.189610 0.551700 O\n0.057100 0.228787 0.556152 O\n0.872808 0.367618 0.173169 O\n0.801990 0.119657 0.163072 O\n0.085154 0.187248 0.176278 O\n0.565519 0.224211 0.050218 O\n0.250359 0.187621 0.052094 O\n0.944143 0.228441 0.057472 O\n0.872824 0.132398 0.326805 O\n0.802012 0.380362 0.336908 O\n0.085179 0.312760 0.323701 O\n0.565539 0.275794 0.449765 O\n0.250382 0.312394 0.447888 O\n0.944161 0.271582 0.442504 O\n",
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"elements": [
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],
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"formula_full": "K2 Na6 Al24 Si24 H16 O96",
"formula_reduced": "KNa3Al12Si12(HO6)8",
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"energy": -1261.47442791,
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"total_magnetization": 6e-06,
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"updated_at": "2021-11-28T01:34:38.184000Z",
"spacegroup": 13
},
{
"id": "mp-1205023",
"created_at": "2022-09-04T14:47:41.987723Z",
"structure_string": "Sr32 Mn16 Bi32 O104\n1.0\n0.000000 -5.532395 0.000000\n-22.224361 0.000000 0.000000\n0.000000 0.000000 -23.774908\nSr Mn Bi O\n32 16 32 104\ndirect\n0.754255 0.383276 0.681102 Sr\n0.254255 0.616724 0.318898 Sr\n0.254255 0.116724 0.181102 Sr\n0.754255 0.883276 0.818898 Sr\n0.247640 0.262656 0.667281 Sr\n0.747640 0.737344 0.332719 Sr\n0.747640 0.237344 0.167281 Sr\n0.247640 0.762656 0.832719 Sr\n0.747042 0.130926 0.648966 Sr\n0.247042 0.869074 0.351034 Sr\n0.247042 0.369074 0.148966 Sr\n0.747042 0.630926 0.851034 Sr\n0.244824 0.990156 0.646839 Sr\n0.744824 0.009844 0.353161 Sr\n0.744824 0.509844 0.146839 Sr\n0.244824 0.490156 0.853161 Sr\n0.749404 0.861505 0.666621 Sr\n0.249404 0.138495 0.333379 Sr\n0.249404 0.638495 0.166621 Sr\n0.749404 0.361505 0.833379 Sr\n0.253416 0.739042 0.680704 Sr\n0.753416 0.260958 0.319296 Sr\n0.753416 0.760958 0.180704 Sr\n0.253416 0.239042 0.819296 Sr\n0.751603 0.619296 0.691470 Sr\n0.251603 0.380704 0.308530 Sr\n0.251603 0.880704 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{
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{
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},
{
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{
"id": "mp-1100047",
"created_at": "2022-09-04T14:42:09.697298Z",
"structure_string": "La20 Sm12 Cr28 Fe4 O80\n1.0\n-0.081857 -0.019558 11.076929\n11.499393 -0.008576 -0.082779\n-5.720785 15.806482 -5.525222\nLa Sm Cr Fe O\n20 12 28 4 80\ndirect\n0.307499 0.062624 0.613089 La\n0.310912 0.561992 0.611653 La\n0.810244 0.062954 0.618517 La\n0.807976 0.565555 0.619915 La\n0.189625 0.433964 0.381382 La\n0.185271 0.437933 0.883049 La\n0.190626 0.934788 0.381317 La\n0.690080 0.436962 0.380136 La\n0.687761 0.934986 0.379027 La\n0.057850 0.307124 0.121179 La\n0.056350 0.297638 0.614896 La\n0.054497 0.808095 0.616887 La\n0.562405 0.300559 0.617222 La\n0.437363 0.193518 0.379029 La\n0.447733 0.198982 0.886551 La\n0.437597 0.691265 0.378251 La\n0.452093 0.700711 0.890058 La\n0.942408 0.199766 0.381705 La\n0.938635 0.191997 0.880061 La\n0.944672 0.693699 0.381483 La\n0.305224 0.062989 0.115868 Sm\n0.306401 0.563347 0.115707 Sm\n0.795789 0.062340 0.114140 Sm\n0.797749 0.559356 0.114903 Sm\n0.187359 0.940268 0.887305 Sm\n0.697537 0.435646 0.887356 Sm\n0.691626 0.935458 0.883767 Sm\n0.057375 0.800821 0.113473 Sm\n0.552684 0.302836 0.117294 Sm\n0.545883 0.802143 0.116377 Sm\n0.560365 0.800470 0.614009 Sm\n0.935213 0.697269 0.883517 Sm\n0.005472 0.000219 0.001654 Cr\n0.001654 0.998291 0.496526 Cr\n0.005841 0.502050 0.001214 Cr\n0.004645 0.503876 0.504253 Cr\n0.504400 0.999505 0.998050 Cr\n0.506294 0.997115 0.499823 Cr\n0.505554 0.499177 0.999136 Cr\n0.506335 0.499919 0.500499 Cr\n0.254076 0.250506 0.000286 Cr\n0.256117 0.250814 0.501348 Cr\n0.251827 0.750933 0.997381 Cr\n0.258814 0.750676 0.503176 Cr\n0.757139 0.247793 0.001246 Cr\n0.752432 0.250922 0.498757 Cr\n0.760293 0.749425 0.004000 Cr\n0.752967 0.750088 0.499623 Cr\n0.115514 0.117893 0.246373 Cr\n0.128538 0.122571 0.753851 Cr\n0.119527 0.625032 0.248208 Cr\n0.620759 0.122321 0.248678 Cr\n0.619492 0.117867 0.751026 Cr\n0.621662 0.624192 0.248849 Cr\n0.618465 0.621316 0.752392 Cr\n0.370913 0.377358 0.248393 Cr\n0.363540 0.876697 0.247802 Cr\n0.867134 0.380005 0.248425 Cr\n0.867955 0.378992 0.751530 Cr\n0.867967 0.873796 0.751966 Cr\n0.117634 0.611765 0.752766 Fe\n0.367530 0.397250 0.751380 Fe\n0.370170 0.893457 0.751144 Fe\n0.862707 0.887987 0.243181 Fe\n0.116294 0.116883 0.478055 O\n0.114395 0.112682 0.973719 O\n0.121698 0.619449 0.485643 O\n0.108753 0.618967 0.971372 O\n0.614747 0.114907 0.475296 O\n0.620903 0.109402 0.973055 O\n0.615086 0.616628 0.477329 O\n0.624621 0.609442 0.974832 O\n0.141408 0.389691 0.025915 O\n0.135152 0.389863 0.523481 O\n0.138751 0.885950 0.025265 O\n0.142488 0.877778 0.521838 O\n0.640718 0.372458 0.025655 O\n0.639894 0.387417 0.524224 O\n0.641071 0.871854 0.026937 O\n0.640538 0.881509 0.525563 O\n0.370802 0.104478 0.481439 O\n0.357510 0.111668 0.971599 O\n0.369395 0.610855 0.481801 O\n0.362292 0.617041 0.976238 O\n0.863026 0.118296 0.476002 O\n0.864139 0.103032 0.973249 O\n0.867246 0.616868 0.480628 O\n0.869132 0.610034 0.974951 O\n0.390127 0.391373 0.027239 O\n0.392611 0.390293 0.524601 O\n0.385223 0.891565 0.023065 O\n0.395768 0.884739 0.525769 O\n0.886592 0.397892 0.027107 O\n0.888718 0.390900 0.525019 O\n0.892611 0.894254 0.030882 O\n0.886502 0.887049 0.521175 O\n0.089965 0.105854 0.123691 O\n0.080101 0.102243 0.629708 O\n0.091738 0.608900 0.123801 O\n0.075778 0.609402 0.633894 O\n0.587632 0.109275 0.125248 O\n0.579289 0.100854 0.625535 O\n0.589793 0.611474 0.125868 O\n0.577038 0.606315 0.626170 O\n0.450533 0.397649 0.375707 O\n0.459920 0.394068 0.865903 O\n0.451521 0.894064 0.373921 O\n0.463886 0.890736 0.865641 O\n0.949790 0.404175 0.376838 O\n0.949123 0.395449 0.876701 O\n0.949682 0.888029 0.360231 O\n0.958148 0.892126 0.876514 O\n0.336817 0.264495 0.124096 O\n0.333120 0.279728 0.635757 O\n0.332082 0.767171 0.122482 O\n0.340923 0.779603 0.632711 O\n0.833962 0.263786 0.124645 O\n0.823190 0.273438 0.625507 O\n0.844667 0.765184 0.129533 O\n0.822261 0.773720 0.625663 O\n0.199213 0.224923 0.372048 O\n0.198056 0.234756 0.877097 O\n0.199176 0.724962 0.377266 O\n0.200271 0.732156 0.869725 O\n0.697114 0.230564 0.374837 O\n0.701771 0.231365 0.876405 O\n0.697176 0.728202 0.375629 O\n0.711660 0.733776 0.878472 O\n0.415940 0.062763 0.244799 O\n0.416810 0.068656 0.749762 O\n0.419514 0.565732 0.244141 O\n0.409308 0.577249 0.751213 O\n0.909030 0.064633 0.244571 O\n0.927252 0.058424 0.749823 O\n0.916444 0.571896 0.244895 O\n0.933318 0.570597 0.756166 O\n0.175291 0.439029 0.251654 O\n0.180772 0.441089 0.749953 O\n0.156186 0.926647 0.245027 O\n0.183569 0.921195 0.755793 O\n0.668182 0.431808 0.245417 O\n0.664563 0.430339 0.755185 O\n0.675887 0.926369 0.243414 O\n0.658156 0.922053 0.749941 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.225833272541902,
"density_atomic": 0.0715886842846366,
"volume": 2011.4910818510925,
"volume_molar": 8.412140578049973,
"formula_full": "La20 Sm12 Cr28 Fe4 O80",
"formula_reduced": "La5Sm3Cr7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1262.2675188100002,
"energy_per_atom": -8.76574665840278,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1142.31151881,
"band_gap": 0.0597000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.882000Z",
"spacegroup": 1
},
{
"id": "mp-1203355",
"created_at": "2022-09-04T14:45:59.706548Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n9.060489 0.000000 0.000000\n0.000406 10.422565 0.000000\n-0.023520 -1.916510 19.883824\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.599147 0.251274 0.749907 K\n0.901708 0.999715 0.249841 K\n0.097247 0.497853 0.749982 K\n0.902141 0.499978 0.249840 K\n0.423889 0.250265 0.249435 Na\n0.123289 0.001378 0.748731 Na\n0.569877 0.748033 0.750890 Na\n0.424272 0.749458 0.250188 Na\n0.085001 0.122408 0.500804 Al\n0.259021 0.228249 0.637919 Al\n0.084199 0.376511 0.998837 Al\n0.258197 0.269176 0.861973 Al\n0.913291 0.374001 0.498241 Al\n0.737565 0.266475 0.361800 Al\n0.911361 0.125656 0.001501 Al\n0.737053 0.233190 0.137964 Al\n0.583393 0.371314 0.498827 Al\n0.582164 0.128372 0.000621 Al\n0.414154 0.123347 0.500943 Al\n0.413503 0.376131 0.998988 Al\n0.085195 0.622980 0.501074 Al\n0.259518 0.729147 0.638010 Al\n0.083796 0.877384 0.998607 Al\n0.256651 0.772552 0.861416 Al\n0.912483 0.873593 0.498579 Al\n0.737461 0.766369 0.361791 Al\n0.912244 0.626027 0.000988 Al\n0.737278 0.733306 0.137787 Al\n0.583174 0.870658 0.499118 Al\n0.582309 0.629089 0.000749 Al\n0.414242 0.623503 0.500473 Al\n0.412706 0.876456 0.998914 Al\n0.928963 0.225735 0.636847 Si\n0.927376 0.271462 0.863074 Si\n0.069826 0.269127 0.362360 Si\n0.069352 0.230483 0.137420 Si\n0.430494 0.488792 0.637794 Si\n0.756487 0.472434 0.636011 Si\n0.428273 0.010626 0.861113 Si\n0.753349 0.027484 0.863335 Si\n0.566904 0.006955 0.361750 Si\n0.243165 0.024748 0.362877 Si\n0.566744 0.492830 0.138251 Si\n0.242880 0.474769 0.136765 Si\n0.929469 0.728159 0.637510 Si\n0.927451 0.774220 0.861861 Si\n0.069737 0.769247 0.362545 Si\n0.069476 0.730433 0.136978 Si\n0.429622 0.986971 0.638535 Si\n0.755116 0.970018 0.636796 Si\n0.428014 0.512791 0.861929 Si\n0.754574 0.529686 0.863183 Si\n0.566863 0.506825 0.361158 Si\n0.243051 0.524864 0.362832 Si\n0.566328 0.992752 0.138128 Si\n0.242607 0.974882 0.136858 Si\n0.656736 0.178286 0.555454 H\n0.656565 0.321889 0.945613 H\n0.341452 0.315987 0.444486 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O\n0.868430 0.870793 0.670125 O\n0.942889 0.770791 0.943860 O\n0.248142 0.815802 0.948385 O\n0.563732 0.776076 0.951050 O\n0.082243 0.804463 0.826528 O\n0.802049 0.877999 0.839884 O\n0.865642 0.631006 0.829904 O\n0.056274 0.767703 0.444593 O\n0.747975 0.810190 0.448623 O\n0.432349 0.770433 0.450817 O\n0.913091 0.793782 0.327830 O\n0.191518 0.875588 0.339244 O\n0.132499 0.627059 0.330092 O\n0.055687 0.732075 0.054899 O\n0.747650 0.689484 0.050956 O\n0.431423 0.729542 0.048665 O\n0.913068 0.705868 0.171724 O\n0.191383 0.624011 0.160176 O\n0.132288 0.872559 0.169527 O\n0.448612 0.979713 0.555902 O\n0.749704 0.941576 0.555479 O\n0.057190 0.975033 0.549402 O\n0.592275 0.947010 0.670117 O\n0.300825 0.891579 0.661104 O\n0.393034 0.632803 0.672680 O\n0.448060 0.519311 0.944460 O\n0.749430 0.557758 0.944429 O\n0.056998 0.524190 0.950061 O\n0.591101 0.550986 0.829968 O\n0.301304 0.610780 0.840718 O\n0.391842 0.866450 0.826335 O\n0.547576 0.513365 0.443717 O\n0.247343 0.552471 0.444206 O\n0.940054 0.521983 0.449811 O\n0.405325 0.547583 0.329343 O\n0.694323 0.604237 0.340406 O\n0.603555 0.862643 0.326977 O\n0.546278 0.986336 0.055528 O\n0.246155 0.947627 0.055478 O\n0.938396 0.977608 0.049861 O\n0.405206 0.951894 0.170086 O\n0.694309 0.895559 0.158694 O\n0.603573 0.637278 0.172838 O\n",
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"elements": [
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"Al",
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"H",
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],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.760959898896188,
"density_atomic": 0.08947117104481028,
"volume": 1877.6998002614691,
"volume_molar": 6.730816965594316,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1262.37880228,
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"energy_uncorrected": -1196.42680228,
"band_gap": 4.4606,
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"total_magnetization": 0.0027597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.884000Z",
"spacegroup": 1
}
]
}