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{
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{
"id": "mp-720204",
"created_at": "2022-09-04T14:42:27.749625Z",
"structure_string": "Na2 Ca8 Ti8 Nb2 Si10 O50\n1.0\n5.514480 0.000000 0.000000\n-1.458269 5.335553 0.000000\n-0.882093 -1.208332 32.826076\nNa Ca Ti Nb Si O\n2 8 8 2 10 50\ndirect\n0.673221 0.332884 0.253900 Na\n0.270896 0.932554 0.454643 Na\n0.072646 0.727616 0.048747 Ca\n0.870292 0.526783 0.649835 Ca\n0.529603 0.873121 0.146766 Ca\n0.472334 0.127739 0.849893 Ca\n0.132148 0.470672 0.346241 Ca\n0.730540 0.070017 0.548822 Ca\n0.328585 0.672629 0.749570 Ca\n0.929218 0.273918 0.949093 Ca\n0.503181 0.500824 0.998249 Ti\n0.301443 0.302325 0.097323 Ti\n0.896119 0.893479 0.300939 Ti\n0.492366 0.490590 0.503382 Ti\n0.295423 0.293778 0.601441 Ti\n0.097254 0.099070 0.700303 Ti\n0.901603 0.899203 0.799545 Ti\n0.700299 0.702832 0.898924 Ti\n0.103268 0.109671 0.200348 Nb\n0.696634 0.703819 0.402773 Nb\n0.880312 0.520958 0.147045 Si\n0.481201 0.117875 0.348706 Si\n0.080431 0.716263 0.551643 Si\n0.720811 0.080866 0.048558 Si\n0.679300 0.318657 0.750493 Si\n0.323140 0.688046 0.250709 Si\n0.280718 0.920111 0.949523 Si\n0.920043 0.284710 0.452486 Si\n0.517235 0.877653 0.650780 Si\n0.119319 0.479923 0.849852 Si\n0.713976 0.838269 0.017874 O\n0.140868 0.569084 0.121077 O\n0.308534 0.449546 0.218299 O\n0.331051 0.467715 0.048583 O\n0.641303 0.516382 0.115802 O\n0.837250 0.259460 0.172193 O\n0.748347 0.163422 0.325019 O\n0.903942 0.044493 0.420354 O\n0.929392 0.065825 0.249229 O\n0.766846 0.337533 0.021880 O\n0.241784 0.113292 0.317543 O\n0.961374 0.088449 0.080055 O\n0.434901 0.855971 0.374192 O\n0.279686 0.137337 0.147975 O\n0.345011 0.759064 0.527285 O\n0.462349 0.035131 0.075077 O\n0.508769 0.633624 0.620295 O\n0.526413 0.664310 0.451540 O\n0.362938 0.934565 0.221552 O\n0.837874 0.708430 0.520784 O\n0.562595 0.699008 0.281720 O\n0.032191 0.459297 0.578779 O\n0.877429 0.731481 0.349685 O\n0.886194 0.760999 0.178297 O\n0.937107 0.363723 0.723840 O\n0.069173 0.642941 0.277586 O\n0.111836 0.236860 0.819135 O\n0.128462 0.265418 0.651246 O\n0.958540 0.531762 0.423551 O\n0.436591 0.309650 0.719531 O\n0.161035 0.296791 0.483264 O\n0.634552 0.062192 0.777364 O\n0.465151 0.324413 0.551758 O\n0.484300 0.358553 0.380016 O\n0.538338 0.965888 0.922779 O\n0.667485 0.241538 0.479835 O\n0.731113 0.867295 0.850105 O\n0.562147 0.135369 0.624466 O\n0.038528 0.911994 0.918501 O\n0.759285 0.885645 0.682031 O\n0.235592 0.663337 0.976235 O\n0.066620 0.930042 0.750573 O\n0.085087 0.958794 0.582759 O\n0.259738 0.832984 0.677720 O\n0.164883 0.736389 0.823061 O\n0.360742 0.487755 0.881096 O\n0.667812 0.531404 0.949414 O\n0.686234 0.561125 0.781401 O\n0.861572 0.435039 0.876604 O\n0.287475 0.161823 0.980506 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ti",
"Nb",
"Si",
"O"
],
"chemical_system": "Ca-Na-Nb-O-Si-Ti",
"density": 3.4663694062874235,
"density_atomic": 0.08282987617386153,
"volume": 965.8350790248488,
"volume_molar": 7.270493496041705,
"formula_full": "Na2 Ca8 Ti8 Nb2 Si10 O50",
"formula_reduced": "NaCa4Ti4Nb(SiO5)5",
"formula_anonymous": "ABC4D4E5F25",
"energy": -674.39744509,
"energy_per_atom": -8.429968063625001,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -640.0474450900001,
"band_gap": 2.9214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0459709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.340000Z",
"spacegroup": 1
},
{
"id": "mp-1200727",
"created_at": "2022-09-04T14:44:59.065510Z",
"structure_string": "H38 Pb2 C30 S4 N6 O10\n1.0\n7.359367 0.000000 0.000000\n-1.368148 11.985209 0.000000\n-2.177286 -1.596974 12.419725\nH Pb C S N O\n38 2 30 4 6 10\ndirect\n0.848720 0.019216 0.900336 H\n0.151280 0.980784 0.099664 H\n0.734798 0.033849 0.012756 H\n0.265202 0.966151 0.987244 H\n0.601966 0.983031 0.881929 H\n0.398034 0.016969 0.118071 H\n0.662926 0.317599 0.983120 H\n0.337074 0.682401 0.016880 H\n0.619125 0.203892 0.059307 H\n0.380875 0.796108 0.940693 H\n0.852543 0.255145 0.050944 H\n0.147457 0.744855 0.949056 H\n0.934066 0.500018 0.127032 H\n0.065934 0.499982 0.872968 H\n0.687223 0.499890 0.104923 H\n0.312777 0.500110 0.895077 H\n0.830046 0.602834 0.053172 H\n0.169954 0.397166 0.946828 H\n0.703904 0.532968 0.320478 H\n0.296096 0.467032 0.679522 H\n0.936856 0.507499 0.317165 H\n0.063144 0.492501 0.682835 H\n0.895053 0.633968 0.390575 H\n0.104947 0.366032 0.609425 H\n0.047791 0.186538 0.223782 H\n0.952209 0.813462 0.776218 H\n0.320723 0.215631 0.182318 H\n0.679277 0.784369 0.817682 H\n0.406362 0.361898 0.196600 H\n0.593638 0.638102 0.803400 H\n0.507986 0.275175 0.289743 H\n0.492014 0.724825 0.710257 H\n0.189588 0.415072 0.441408 H\n0.810412 0.584928 0.558592 H\n0.424009 0.384106 0.452826 H\n0.575991 0.615894 0.547174 H\n0.343486 0.483968 0.366732 H\n0.656514 0.516032 0.633268 H\n0.755112 0.087427 0.443235 Pb\n0.244888 0.912573 0.556765 Pb\n0.676146 0.139388 0.707304 C\n0.323854 0.860612 0.292696 C\n0.681224 0.191790 0.814268 C\n0.318776 0.808210 0.185732 C\n0.827626 0.830345 0.299501 C\n0.172374 0.169655 0.700499 C\n0.830194 0.736678 0.220869 C\n0.169806 0.263322 0.779131 C\n0.676294 0.246872 0.664303 C\n0.323706 0.753128 0.335697 C\n0.669877 0.304553 0.775480 C\n0.330123 0.695447 0.224520 C\n0.798715 0.905767 0.217223 C\n0.201285 0.094233 0.782777 C\n0.810179 0.809641 0.132102 C\n0.189821 0.190359 0.867898 C\n0.721753 0.041599 0.926790 C\n0.278247 0.958401 0.073210 C\n0.708103 0.238809 0.006548 C\n0.291897 0.761191 0.993452 C\n0.822598 0.553659 0.120343 C\n0.177402 0.446341 0.879657 C\n0.845038 0.573006 0.318418 C\n0.154962 0.426994 0.681582 C\n0.071715 0.254602 0.292287 C\n0.928285 0.745398 0.707713 C\n0.376677 0.290202 0.240748 C\n0.623323 0.709798 0.759252 C\n0.303712 0.404777 0.397750 C\n0.696288 0.595223 0.602250 C\n0.674602 0.008956 0.641758 S\n0.325398 0.991044 0.358242 S\n0.839269 0.856503 0.434615 S\n0.160731 0.143497 0.565385 S\n0.695473 0.157880 0.910555 N\n0.304527 0.842120 0.089445 N\n0.842901 0.628279 0.221293 N\n0.157099 0.371721 0.778707 N\n0.242920 0.313980 0.309344 N\n0.757080 0.686020 0.690656 N\n0.684855 0.274262 0.573299 O\n0.315145 0.725738 0.426701 O\n0.656669 0.399513 0.817078 O\n0.343331 0.600487 0.182922 O\n0.771686 0.005773 0.220176 O\n0.228314 0.994227 0.779824 O\n0.808481 0.795885 0.034753 O\n0.191519 0.204115 0.965247 O\n0.948562 0.271758 0.346457 O\n0.051438 0.728242 0.653543 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 1.796741209767957,
"density_atomic": 0.08215697815592735,
"volume": 1095.4638549288804,
"volume_molar": 7.330041702082154,
"formula_full": "H38 Pb2 C30 S4 N6 O10",
"formula_reduced": "H19PbC15S2N3O5",
"formula_anonymous": "AB2C3D5E15F19",
"energy": -560.97603029,
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"updated_at": "2021-11-28T01:36:48.708000Z",
"spacegroup": 2
},
{
"id": "mp-1203768",
"created_at": "2022-09-04T14:44:59.513474Z",
"structure_string": "Ta4 Si4 H132 C44 N20 Cl4\n1.0\n10.435975 0.000000 -1.843440\n0.000000 12.983762 0.000000\n-0.043833 0.000000 16.393015\nTa Si H C N Cl\n4 4 132 44 20 4\ndirect\n0.641618 0.208238 0.339587 Ta\n0.141618 0.291762 0.839587 Ta\n0.358382 0.791762 0.660413 Ta\n0.858382 0.708238 0.160413 Ta\n0.326724 0.323636 0.326650 Si\n0.826724 0.176364 0.826650 Si\n0.673276 0.676364 0.673350 Si\n0.173276 0.823636 0.173350 Si\n0.530585 0.252718 0.105329 H\n0.030585 0.247282 0.605329 H\n0.469415 0.747282 0.894671 H\n0.969415 0.752718 0.394671 H\n0.477142 0.153541 0.167551 H\n0.977142 0.346459 0.667551 H\n0.522858 0.846459 0.832449 H\n0.022858 0.653541 0.332449 H\n0.603752 0.128937 0.111867 H\n0.103752 0.371063 0.611867 H\n0.396248 0.871063 0.888133 H\n0.896248 0.628937 0.388133 H\n0.728982 0.332023 0.142119 H\n0.228982 0.167977 0.642119 H\n0.271018 0.667977 0.857881 H\n0.771018 0.832023 0.357881 H\n0.809376 0.211323 0.152769 H\n0.309376 0.288677 0.652769 H\n0.190624 0.788677 0.847231 H\n0.690624 0.711323 0.347231 H\n0.834309 0.301813 0.236281 H\n0.334309 0.198187 0.736281 H\n0.165691 0.698187 0.763719 H\n0.665691 0.801813 0.263719 H\n0.873296 0.093415 0.530663 H\n0.373296 0.406585 0.030663 H\n0.126704 0.906585 0.469337 H\n0.626704 0.593415 0.969337 H\n0.785648 0.987624 0.480256 H\n0.285648 0.512376 0.980256 H\n0.214352 0.012376 0.519744 H\n0.714352 0.487624 0.019744 H\n0.702352 0.092670 0.516603 H\n0.202352 0.407330 0.016603 H\n0.297648 0.907330 0.483397 H\n0.797648 0.592670 0.983397 H\n0.979497 0.110552 0.412844 H\n0.479497 0.389448 0.912844 H\n0.020503 0.889448 0.587156 H\n0.520503 0.610552 0.087156 H\n0.889291 0.127341 0.311110 H\n0.389291 0.372659 0.811110 H\n0.110709 0.872659 0.688890 H\n0.610709 0.627341 0.188890 H\n0.887952 0.006365 0.362196 H\n0.387952 0.493635 0.862196 H\n0.112048 0.993635 0.637804 H\n0.612048 0.506365 0.137804 H\n0.349634 0.191314 0.487231 H\n0.849634 0.308686 0.987231 H\n0.650366 0.808686 0.512769 H\n0.150366 0.691314 0.012769 H\n0.483519 0.113244 0.529290 H\n0.983519 0.386756 0.029290 H\n0.516481 0.886756 0.470710 H\n0.016481 0.613244 0.970710 H\n0.407556 0.094783 0.423614 H\n0.907556 0.405217 0.923614 H\n0.592444 0.905217 0.576386 H\n0.092444 0.594783 0.076386 H\n0.480088 0.340598 0.531007 H\n0.980088 0.159402 0.031007 H\n0.519912 0.659402 0.468993 H\n0.019912 0.840598 0.968993 H\n0.624738 0.361385 0.489977 H\n0.124738 0.138615 0.989977 H\n0.375262 0.638615 0.510023 H\n0.875262 0.861385 0.010023 H\n0.619095 0.263741 0.566300 H\n0.119095 0.236259 0.066300 H\n0.380905 0.736259 0.433700 H\n0.880905 0.763741 0.933700 H\n0.868536 0.407415 0.470127 H\n0.368536 0.092585 0.970127 H\n0.131464 0.592585 0.529873 H\n0.631464 0.907415 0.029873 H\n0.945119 0.379572 0.384737 H\n0.445119 0.120428 0.884737 H\n0.054881 0.620428 0.615263 H\n0.554881 0.879572 0.115263 H\n0.909205 0.277408 0.450483 H\n0.409205 0.222592 0.950483 H\n0.090795 0.722592 0.549517 H\n0.590795 0.777408 0.049517 H\n0.776250 0.474091 0.303718 H\n0.276250 0.025909 0.803718 H\n0.223750 0.525909 0.696282 H\n0.723750 0.974091 0.196282 H\n0.683401 0.488107 0.383948 H\n0.183401 0.011893 0.883948 H\n0.316599 0.511893 0.616052 H\n0.816599 0.988107 0.116052 H\n0.615162 0.428351 0.288390 H\n0.115162 0.071649 0.788390 H\n0.384838 0.571649 0.711610 H\n0.884838 0.928351 0.211610 H\n0.336976 0.472702 0.425483 H\n0.836976 0.027298 0.925483 H\n0.663024 0.527298 0.574517 H\n0.163024 0.972702 0.074517 H\n0.241873 0.371642 0.456468 H\n0.741873 0.128358 0.956468 H\n0.758127 0.628358 0.543532 H\n0.258127 0.871642 0.043532 H\n0.179659 0.449895 0.369766 H\n0.679659 0.050105 0.869766 H\n0.820341 0.550105 0.630234 H\n0.320341 0.949895 0.130234 H\n0.233972 0.166060 0.251824 H\n0.733972 0.333940 0.751824 H\n0.766028 0.833940 0.748176 H\n0.266028 0.666060 0.248176 H\n0.112970 0.257505 0.264672 H\n0.612970 0.242495 0.764672 H\n0.887030 0.742495 0.735328 H\n0.387030 0.757505 0.235328 H\n0.181226 0.176517 0.348414 H\n0.681226 0.323483 0.848414 H\n0.818774 0.823483 0.651586 H\n0.318774 0.676517 0.151586 H\n0.400859 0.468985 0.246644 H\n0.900859 0.031015 0.746644 H\n0.599141 0.531015 0.753356 H\n0.099141 0.968985 0.253356 H\n0.247731 0.422319 0.200316 H\n0.747731 0.077681 0.700316 H\n0.752269 0.577681 0.799684 H\n0.252269 0.922319 0.299684 H\n0.388312 0.352896 0.187728 H\n0.888312 0.147104 0.687728 H\n0.611688 0.647104 0.812272 H\n0.111688 0.852896 0.312272 H\n0.561464 0.187702 0.147799 C\n0.061464 0.312298 0.647799 C\n0.438536 0.812298 0.852201 C\n0.938536 0.687702 0.352201 C\n0.762247 0.269562 0.186579 C\n0.262247 0.230438 0.686579 C\n0.237753 0.730438 0.813421 C\n0.737753 0.769562 0.313421 C\n0.784465 0.072398 0.487534 C\n0.284465 0.427602 0.987534 C\n0.215535 0.927602 0.512466 C\n0.715535 0.572398 0.012466 C\n0.888409 0.090744 0.371497 C\n0.388409 0.409256 0.871497 C\n0.111591 0.909256 0.628503 C\n0.611591 0.590744 0.128503 C\n0.435267 0.151849 0.472654 C\n0.935267 0.348151 0.972654 C\n0.564733 0.848151 0.527346 C\n0.064733 0.651849 0.027346 C\n0.564075 0.303379 0.512238 C\n0.064075 0.196621 0.012238 C\n0.435925 0.696621 0.487762 C\n0.935925 0.803379 0.987762 C\n0.874057 0.349972 0.420902 C\n0.374057 0.150028 0.920902 C\n0.125943 0.650028 0.579098 C\n0.625943 0.849972 0.079098 C\n0.703496 0.436139 0.334108 C\n0.203496 0.063861 0.834108 C\n0.296504 0.563861 0.665892 C\n0.796504 0.936139 0.165892 C\n0.267156 0.412169 0.402686 C\n0.767156 0.087831 0.902686 C\n0.732844 0.587831 0.597314 C\n0.232844 0.912169 0.097314 C\n0.202524 0.220737 0.295357 C\n0.702524 0.279263 0.795357 C\n0.797476 0.779263 0.704643 C\n0.297476 0.720737 0.204643 C\n0.343997 0.398641 0.231495 C\n0.843997 0.101359 0.731495 C\n0.656003 0.601359 0.768505 C\n0.156003 0.898641 0.268505 C\n0.479875 0.272997 0.365932 N\n0.979875 0.227003 0.865932 N\n0.520125 0.727003 0.634068 N\n0.020125 0.772997 0.134068 N\n0.523704 0.227202 0.446006 N\n0.023704 0.272798 0.946006 N\n0.476296 0.772798 0.553994 N\n0.976296 0.727202 0.053994 N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
"formula_anonymous": "ABCD5E11F33",
"energy": -1148.83634489,
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"total_magnetization": 5e-07,
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"updated_at": "2021-11-28T01:36:47.985000Z",
"spacegroup": 14
},
{
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"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n8.963994 -0.618302 0.285893\n-0.553996 10.086787 0.972208\n0.410804 1.028293 10.007834\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.164052 0.534046 0.200748 Na\n0.177177 0.213254 0.355662 Na\n0.424599 0.845191 0.390551 Na\n0.575401 0.154809 0.609449 Na\n0.822823 0.786746 0.644338 Na\n0.835948 0.465954 0.799252 Na\n0.166618 0.515796 0.569796 Ca\n0.149209 0.063052 0.039394 Ca\n0.396980 0.358387 0.977647 Ca\n0.603020 0.641613 0.022353 Ca\n0.850791 0.936948 0.960606 Ca\n0.833382 0.484204 0.430204 Ca\n0.380229 0.851528 0.061219 Zr\n0.450750 0.488331 0.328156 Zr\n0.549250 0.511669 0.671844 Zr\n0.619771 0.148472 0.938781 Zr\n0.751964 0.379478 0.134875 Si\n0.832336 0.945204 0.348224 Si\n0.087246 0.786214 0.849818 Si\n0.949743 0.186481 0.705476 Si\n0.050257 0.813519 0.294524 Si\n0.912754 0.213786 0.150182 Si\n0.167664 0.054796 0.651776 Si\n0.248036 0.620522 0.865125 Si\n0.153366 0.854722 0.975208 O\n0.033584 0.133346 0.572359 O\n0.141010 0.890121 0.701533 O\n0.290927 0.513300 0.771403 O\n0.096175 0.237120 0.135804 O\n0.032874 0.649152 0.337622 O\n0.932420 0.896691 0.193250 O\n0.238287 0.427091 0.400815 O\n0.379674 0.707666 0.930697 O\n0.415794 0.461390 0.144723 O\n0.221081 0.886011 0.234864 O\n0.557283 0.291155 0.795953 O\n0.488481 0.706501 0.580636 O\n0.413894 0.606054 0.505007 O\n0.399167 0.079811 0.018331 O\n0.600833 0.920189 0.981669 O\n0.586106 0.393946 0.494993 O\n0.511519 0.293499 0.419364 O\n0.442717 0.708845 0.204047 O\n0.778919 0.113989 0.765136 O\n0.584206 0.538610 0.855277 O\n0.620326 0.292334 0.069303 O\n0.761713 0.572909 0.599185 O\n0.067580 0.103309 0.806750 O\n0.967126 0.350848 0.662378 O\n0.903825 0.762880 0.864196 O\n0.709073 0.486700 0.228597 O\n0.858990 0.109879 0.298467 O\n0.966416 0.866654 0.427641 O\n0.846634 0.145278 0.024792 O\n0.155038 0.505750 0.996058 F\n0.263526 0.047898 0.499921 F\n0.325730 0.125040 0.698698 F\n0.674270 0.874960 0.301302 F\n0.736474 0.952102 0.500079 F\n0.844962 0.494250 0.003942 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.9113078826358,
"density_atomic": 0.06734737139506128,
"volume": 890.9033679731697,
"volume_molar": 8.941909142487505,
"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
"formula_reduced": "Na3Ca3Zr2Si4(O5F)3",
"formula_anonymous": "A2B3C3D3E4F15",
"energy": -429.03788498,
"energy_per_atom": -7.150631416333334,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.31588498,
"band_gap": 3.0164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.353000Z",
"spacegroup": 2
},
{
"id": "mp-1233331",
"created_at": "2022-09-04T14:45:09.240240Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.100011 0.171471 -2.055968\n-1.634946 7.683278 0.031732\n-0.026942 0.098040 5.443667\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.029470 0.594150 0.516992 Mg\n0.195664 0.644607 0.105948 Al\n0.824435 0.344992 0.862826 Al\n0.257245 0.375680 0.901025 H\n0.777107 0.610735 0.035322 H\n0.179115 0.882077 0.799467 H\n0.824757 0.187015 0.258070 H\n0.638480 0.908136 0.850031 Pb\n0.338279 0.133311 0.421947 Pb\n0.136613 0.440745 0.883410 O\n0.888973 0.536111 0.103665 O\n0.099980 0.764752 0.807613 O\n0.873967 0.169445 0.109392 O\n0.150585 0.809077 0.314108 F\n0.785880 0.169492 0.613114 F\n0.267350 0.521384 0.406901 F\n0.760667 0.484369 0.580824 F\n0.484646 0.734867 0.165487 F\n0.528453 0.318685 0.826358 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.367049876875232,
"density_atomic": 0.07406103246974965,
"volume": 256.54516776768645,
"volume_molar": 8.131321639972752,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.00942007999998,
"energy_per_atom": -5.632074741052631,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -101.48942008000002,
"band_gap": 0.1345999999999998,
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"updated_at": "2021-11-28T01:36:52.660000Z",
"spacegroup": 1
},
{
"id": "mp-776480",
"created_at": "2022-09-04T14:42:28.349920Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.085610601595166,
"density_atomic": 0.08550784657032856,
"volume": 374.2346613030491,
"volume_molar": 7.042793148868397,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -239.99620262,
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"updated_at": "2021-11-28T01:35:51.969000Z",
"spacegroup": 2
}
]
}