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{
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{
"id": "mp-1076895",
"created_at": "2022-09-04T14:41:00.904723Z",
"structure_string": "K20 Na12 Ta8 Nb24 O80\n1.0\n-0.017127 0.014424 11.524976\n11.559570 -0.021473 -0.016495\n-5.801407 15.791696 -5.734123\nK Na Ta Nb O\n20 12 8 24 80\ndirect\n0.305125 0.061972 0.122897 K\n0.310684 0.563434 0.116231 K\n0.796151 0.062077 0.108942 K\n0.811881 0.561978 0.122688 K\n0.812135 0.570255 0.622852 K\n0.200997 0.934943 0.387867 K\n0.190946 0.928611 0.878082 K\n0.691317 0.443580 0.383059 K\n0.684714 0.424831 0.879355 K\n0.694805 0.938037 0.379706 K\n0.688876 0.920979 0.875221 K\n0.044378 0.296252 0.113260 K\n0.063389 0.797263 0.117364 K\n0.555657 0.312796 0.121304 K\n0.561388 0.808526 0.122557 K\n0.438055 0.193268 0.380920 K\n0.452583 0.699757 0.389660 K\n0.445207 0.704624 0.890088 K\n0.947353 0.692001 0.379786 K\n0.936615 0.692361 0.875713 K\n0.296984 0.076144 0.603979 Na\n0.303974 0.569094 0.602941 Na\n0.801897 0.066193 0.598787 Na\n0.202953 0.441223 0.402809 Na\n0.198232 0.432515 0.896321 Na\n0.050085 0.281062 0.605844 Na\n0.058416 0.793853 0.608627 Na\n0.554154 0.292649 0.604294 Na\n0.556063 0.789499 0.608830 Na\n0.443276 0.210412 0.896562 Na\n0.954621 0.214117 0.404566 Na\n0.944722 0.211961 0.898567 Na\n0.998199 0.997673 0.999692 Ta\n0.998677 0.495877 0.999847 Ta\n0.498314 0.000725 0.999210 Ta\n0.507281 0.004292 0.507128 Ta\n0.498995 0.498694 0.998079 Ta\n0.247240 0.248127 0.999135 Ta\n0.249725 0.747541 0.999426 Ta\n0.750894 0.747634 0.001084 Ta\n0.004321 0.000493 0.501598 Nb\n0.007542 0.503367 0.504828 Nb\n0.506659 0.502139 0.503467 Nb\n0.254164 0.254982 0.503427 Nb\n0.257501 0.752109 0.504947 Nb\n0.744510 0.246436 0.997309 Nb\n0.756870 0.251256 0.501393 Nb\n0.759011 0.751770 0.503997 Nb\n0.098529 0.090563 0.253817 Nb\n0.085578 0.088319 0.747514 Nb\n0.146196 0.582112 0.254358 Nb\n0.141646 0.566144 0.749617 Nb\n0.627613 0.111962 0.251313 Nb\n0.582195 0.082036 0.745578 Nb\n0.615850 0.612298 0.251932 Nb\n0.590859 0.575270 0.746784 Nb\n0.350502 0.405350 0.253222 Nb\n0.345598 0.424629 0.747145 Nb\n0.374623 0.889711 0.254041 Nb\n0.372399 0.928131 0.746445 Nb\n0.870937 0.390500 0.252075 Nb\n0.866611 0.389926 0.747923 Nb\n0.898921 0.928162 0.253401 Nb\n0.875361 0.937445 0.748033 Nb\n0.127117 0.128507 0.503115 O\n0.119001 0.118794 0.994822 O\n0.132426 0.625919 0.501884 O\n0.120975 0.615332 0.987448 O\n0.626892 0.125108 0.501901 O\n0.611315 0.117681 0.988146 O\n0.631305 0.630939 0.505891 O\n0.625769 0.623797 0.999357 O\n0.121743 0.367581 0.994508 O\n0.134061 0.379571 0.508518 O\n0.121517 0.869073 0.994964 O\n0.139382 0.881455 0.514415 O\n0.614927 0.372487 0.995046 O\n0.632477 0.379306 0.510889 O\n0.624439 0.873923 0.999553 O\n0.637588 0.889905 0.519292 O\n0.380366 0.125696 0.503714 O\n0.368111 0.121859 0.991275 O\n0.378861 0.623126 0.501942 O\n0.368557 0.621056 0.992857 O\n0.876375 0.122508 0.492989 O\n0.871569 0.112903 0.988086 O\n0.882382 0.628499 0.502964 O\n0.875105 0.619567 0.996323 O\n0.368206 0.370282 0.994073 O\n0.379092 0.377991 0.507429 O\n0.371687 0.874970 0.998330 O\n0.389995 0.884430 0.515564 O\n0.875196 0.372914 0.998400 O\n0.888168 0.378735 0.513357 O\n0.871061 0.867424 0.991286 O\n0.885096 0.880877 0.507424 O\n0.052542 0.056439 0.123495 O\n0.061068 0.091004 0.636477 O\n0.073711 0.556986 0.125638 O\n0.092689 0.591516 0.643842 O\n0.557733 0.069352 0.121025 O\n0.566145 0.099407 0.638872 O\n0.556805 0.563627 0.122079 O\n0.569043 0.581590 0.637152 O\n0.439211 0.434048 0.373158 O\n0.429244 0.436227 0.864750 O\n0.442248 0.932179 0.379427 O\n0.434296 0.920005 0.858060 O\n0.939795 0.426121 0.375236 O\n0.934081 0.410786 0.867925 O\n0.949866 0.928155 0.369058 O\n0.938124 0.920650 0.856791 O\n0.303222 0.310622 0.124604 O\n0.318382 0.305962 0.636825 O\n0.308861 0.805796 0.121576 O\n0.341404 0.797067 0.642622 O\n0.805291 0.303501 0.122894 O\n0.830600 0.282807 0.633836 O\n0.824469 0.816785 0.126742 O\n0.851107 0.809057 0.645352 O\n0.185935 0.189140 0.373350 O\n0.176309 0.185064 0.864647 O\n0.196666 0.689030 0.372843 O\n0.195341 0.688434 0.860659 O\n0.689303 0.199243 0.373888 O\n0.673486 0.182177 0.859113 O\n0.687024 0.694891 0.377183 O\n0.676527 0.674843 0.866812 O\n0.489792 0.006212 0.248515 O\n0.409192 0.098588 0.746714 O\n0.481124 0.513822 0.249574 O\n0.417141 0.576733 0.737495 O\n0.934893 0.107487 0.264518 O\n0.911882 0.108595 0.748845 O\n0.985650 0.508571 0.246781 O\n0.972764 0.517818 0.747444 O\n0.189336 0.416534 0.265224 O\n0.171433 0.393504 0.749966 O\n0.233145 0.980662 0.249283 O\n0.197222 0.954634 0.735840 O\n0.746404 0.505071 0.249937 O\n0.706079 0.445302 0.738245 O\n0.735625 0.986721 0.247614 O\n0.698072 0.953078 0.734865 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 4.748799401101392,
"density_atomic": 0.06846239704584182,
"volume": 2103.3444082242527,
"volume_molar": 8.796275064642607,
"formula_full": "K20 Na12 Ta8 Nb24 O80",
"formula_reduced": "K5Na3Ta2Nb6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1142.77981638,
"energy_per_atom": -7.935970947083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.81981638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0522555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.306000Z",
"spacegroup": 1
},
{
"id": "mp-1099974",
"created_at": "2022-09-04T14:40:59.540940Z",
"structure_string": "Sr24 Ca8 Mn4 Fe28 O80\n1.0\n0.003857 -0.012578 11.137402\n11.462354 0.009337 0.003957\n-5.720334 15.575472 -5.588400\nSr Ca Mn Fe O\n24 8 4 28 80\ndirect\n0.306244 0.061609 0.609110 Sr\n0.306695 0.559268 0.608567 Sr\n0.807554 0.065460 0.609968 Sr\n0.808850 0.561912 0.610074 Sr\n0.195248 0.434223 0.388952 Sr\n0.197586 0.438387 0.891490 Sr\n0.195489 0.935738 0.388054 Sr\n0.695769 0.435102 0.388587 Sr\n0.699311 0.440805 0.892170 Sr\n0.695946 0.934870 0.389224 Sr\n0.699611 0.937754 0.894637 Sr\n0.055860 0.293781 0.109933 Sr\n0.058657 0.297773 0.610623 Sr\n0.056502 0.795507 0.609068 Sr\n0.557293 0.299190 0.609394 Sr\n0.554597 0.794039 0.109898 Sr\n0.556124 0.795399 0.607292 Sr\n0.445043 0.203083 0.387142 Sr\n0.447344 0.203669 0.892597 Sr\n0.444233 0.703042 0.386834 Sr\n0.448592 0.702250 0.893855 Sr\n0.944983 0.203654 0.387235 Sr\n0.948427 0.206166 0.892981 Sr\n0.945230 0.702333 0.387081 Sr\n0.302380 0.066217 0.104653 Ca\n0.301958 0.567080 0.104716 Ca\n0.801327 0.066491 0.105104 Ca\n0.801668 0.567988 0.105038 Ca\n0.200636 0.935078 0.898745 Ca\n0.054179 0.786821 0.104667 Ca\n0.553761 0.288084 0.105466 Ca\n0.953616 0.711791 0.897509 Ca\n0.111363 0.601707 0.753602 Mn\n0.614624 0.601125 0.751926 Mn\n0.365263 0.407299 0.752172 Mn\n0.358612 0.903156 0.753358 Mn\n0.008111 0.000581 0.004459 Fe\n0.003403 0.999356 0.498463 Fe\n0.006526 0.502742 0.003209 Fe\n0.003018 0.499987 0.499972 Fe\n0.505711 0.002874 0.004077 Fe\n0.503456 0.000750 0.499232 Fe\n0.506724 0.500496 0.004596 Fe\n0.503725 0.499847 0.499578 Fe\n0.257755 0.252147 0.004617 Fe\n0.253541 0.249270 0.500287 Fe\n0.254497 0.751490 0.002528 Fe\n0.252094 0.749705 0.499062 Fe\n0.756467 0.253669 0.005346 Fe\n0.754171 0.250130 0.499744 Fe\n0.757903 0.751626 0.003506 Fe\n0.753772 0.748780 0.499394 Fe\n0.102816 0.083597 0.243847 Fe\n0.111196 0.083994 0.754098 Fe\n0.104097 0.590817 0.246108 Fe\n0.603829 0.090490 0.246167 Fe\n0.611477 0.089121 0.751624 Fe\n0.603127 0.584178 0.244934 Fe\n0.356671 0.409419 0.245906 Fe\n0.350833 0.908078 0.244435 Fe\n0.851044 0.408117 0.244294 Fe\n0.862559 0.417854 0.753719 Fe\n0.857018 0.909625 0.246014 Fe\n0.862276 0.906200 0.752205 Fe\n0.122590 0.120917 0.490364 O\n0.126849 0.116545 0.988339 O\n0.122506 0.621454 0.490685 O\n0.121803 0.625100 0.991257 O\n0.624013 0.122162 0.491220 O\n0.626096 0.125479 0.994491 O\n0.623360 0.622509 0.491547 O\n0.628636 0.623333 0.995430 O\n0.138322 0.382464 0.014770 O\n0.129585 0.375758 0.504335 O\n0.136404 0.880453 0.015132 O\n0.130677 0.877750 0.506491 O\n0.637247 0.380371 0.017100 O\n0.631985 0.376854 0.507073 O\n0.638305 0.883796 0.014572 O\n0.631754 0.877645 0.507394 O\n0.373500 0.118905 0.490659 O\n0.374219 0.119803 0.992931 O\n0.372702 0.620445 0.490902 O\n0.374230 0.619176 0.995228 O\n0.873881 0.118983 0.491415 O\n0.874828 0.117751 0.992177 O\n0.872849 0.619209 0.489817 O\n0.878948 0.622499 0.992670 O\n0.388906 0.383452 0.018807 O\n0.379821 0.378059 0.503807 O\n0.382129 0.887753 0.014187 O\n0.381912 0.880144 0.506770 O\n0.883811 0.387592 0.014891 O\n0.880561 0.378146 0.505274 O\n0.888406 0.882286 0.014771 O\n0.881681 0.879923 0.507401 O\n0.091245 0.098380 0.138081 O\n0.086601 0.091507 0.643457 O\n0.089980 0.605163 0.139591 O\n0.071461 0.584783 0.635199 O\n0.588286 0.105226 0.139748 O\n0.582426 0.096225 0.640771 O\n0.591987 0.600237 0.140341 O\n0.573872 0.586195 0.634752 O\n0.442265 0.407392 0.357436 O\n0.443952 0.413824 0.869508 O\n0.438006 0.907586 0.356750 O\n0.442590 0.913719 0.867561 O\n0.937019 0.407056 0.355772 O\n0.945315 0.403166 0.862545 O\n0.941081 0.906759 0.357844 O\n0.946293 0.894296 0.861361 O\n0.334493 0.281898 0.140588 O\n0.325592 0.298691 0.634105 O\n0.333801 0.782343 0.140305 O\n0.320232 0.800851 0.637079 O\n0.836379 0.281472 0.140192 O\n0.837145 0.300598 0.641752 O\n0.838635 0.783851 0.141152 O\n0.831890 0.793338 0.639851 O\n0.187399 0.197814 0.354876 O\n0.195345 0.208772 0.860840 O\n0.186096 0.704009 0.358050 O\n0.194214 0.711820 0.868680 O\n0.686408 0.203296 0.357981 O\n0.692586 0.208079 0.861413 O\n0.687392 0.699227 0.356754 O\n0.695377 0.704111 0.867987 O\n0.426479 0.056201 0.238703 O\n0.442043 0.052580 0.751396 O\n0.426174 0.558632 0.239109 O\n0.443004 0.567147 0.752140 O\n0.926348 0.058962 0.239140 O\n0.937244 0.058267 0.752377 O\n0.926777 0.556350 0.238653 O\n0.932577 0.575610 0.759971 O\n0.185519 0.442449 0.247974 O\n0.191536 0.450169 0.752131 O\n0.174303 0.928826 0.240068 O\n0.181942 0.931120 0.759869 O\n0.674716 0.429106 0.240523 O\n0.692078 0.442925 0.750840 O\n0.685666 0.942264 0.247908 O\n0.689326 0.938206 0.751822 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.582693192213389,
"density_atomic": 0.07242852661540246,
"volume": 1988.1669105964852,
"volume_molar": 8.314597909712756,
"formula_full": "Sr24 Ca8 Mn4 Fe28 O80",
"formula_reduced": "Sr6Ca2MnFe7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.81511129,
"energy_per_atom": -7.436216050625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -946.01511129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.7043326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 1
},
{
"id": "mp-1196734",
"created_at": "2022-09-04T14:41:02.912679Z",
"structure_string": "Cu8 H64 C16 S16 N32 Cl8\n1.0\n6.104664 0.000000 0.000000\n0.000000 8.459114 0.000000\n-2.144356 0.000000 36.677485\nCu H C S N Cl\n8 64 16 16 32 8\ndirect\n0.208809 0.169693 0.601399 Cu\n0.791191 0.669693 0.898601 Cu\n0.791191 0.830307 0.398601 Cu\n0.208809 0.330307 0.101399 Cu\n0.853926 0.237624 0.656155 Cu\n0.146074 0.737624 0.843845 Cu\n0.146074 0.762376 0.343845 Cu\n0.853926 0.262376 0.156155 Cu\n0.044817 0.439740 0.543282 H\n0.955183 0.939740 0.956718 H\n0.955183 0.560260 0.456718 H\n0.044817 0.060260 0.043282 H\n0.520957 0.513744 0.575554 H\n0.479043 0.013744 0.924446 H\n0.479043 0.486256 0.424446 H\n0.520957 0.986256 0.075554 H\n0.587520 0.202942 0.712933 H\n0.412480 0.702942 0.787067 H\n0.412480 0.797058 0.287067 H\n0.587520 0.297058 0.212933 H\n0.837302 0.022548 0.790326 H\n0.162698 0.522548 0.709674 H\n0.162698 0.977452 0.209674 H\n0.837302 0.477452 0.290326 H\n0.507665 0.973041 0.569174 H\n0.492335 0.473041 0.930826 H\n0.492335 0.026959 0.430826 H\n0.507665 0.526959 0.069174 H\n0.267077 0.763783 0.495719 H\n0.732923 0.263783 0.004281 H\n0.732923 0.236217 0.504281 H\n0.267077 0.736217 0.995719 H\n0.786747 0.527222 0.531982 H\n0.213253 0.027222 0.968018 H\n0.213253 0.472778 0.468018 H\n0.786747 0.972778 0.031982 H\n0.604499 0.485118 0.621874 H\n0.395501 0.985118 0.878126 H\n0.395501 0.514882 0.378126 H\n0.604499 0.014882 0.121874 H\n0.551024 0.112342 0.755391 H\n0.448976 0.612342 0.744609 H\n0.448976 0.887658 0.244609 H\n0.551024 0.387658 0.255391 H\n0.103594 0.023004 0.775338 H\n0.896406 0.523004 0.724662 H\n0.896406 0.976996 0.224662 H\n0.103594 0.476996 0.275338 H\n0.368301 0.718028 0.650179 H\n0.631699 0.218028 0.849821 H\n0.631699 0.281972 0.349821 H\n0.368301 0.781972 0.150179 H\n0.836212 0.937735 0.675318 H\n0.163788 0.437735 0.824682 H\n0.163788 0.062265 0.324682 H\n0.836212 0.562265 0.175318 H\n0.993369 0.805882 0.504483 H\n0.006631 0.305882 0.995517 H\n0.006631 0.194118 0.495517 H\n0.993369 0.694118 0.004483 H\n0.547021 0.856070 0.530493 H\n0.452979 0.356070 0.969507 H\n0.452979 0.143930 0.469507 H\n0.547021 0.643930 0.030493 H\n0.237211 0.869282 0.623156 H\n0.762789 0.369282 0.876844 H\n0.762789 0.130718 0.376844 H\n0.237211 0.630718 0.123156 H\n0.701469 0.750595 0.675999 H\n0.298531 0.250595 0.824001 H\n0.298531 0.249405 0.324001 H\n0.701469 0.749405 0.175999 H\n0.865638 0.115056 0.739367 C\n0.134362 0.615056 0.760633 C\n0.134362 0.884944 0.260633 C\n0.865638 0.384944 0.239367 C\n0.842310 0.456545 0.585437 C\n0.157690 0.956545 0.914563 C\n0.157690 0.543455 0.414563 C\n0.842310 0.043455 0.085437 C\n0.537264 0.924592 0.647635 C\n0.462736 0.424592 0.852365 C\n0.462736 0.075408 0.352365 C\n0.537264 0.575408 0.147635 C\n0.227825 0.894102 0.541682 C\n0.772175 0.394102 0.958318 C\n0.772175 0.105898 0.458318 C\n0.227825 0.605898 0.041682 C\n0.039415 0.391572 0.618746 S\n0.960585 0.891572 0.881254 S\n0.960585 0.608428 0.381254 S\n0.039415 0.108428 0.118746 S\n0.043873 0.152892 0.705739 S\n0.956127 0.652892 0.794261 S\n0.956127 0.847108 0.294261 S\n0.043873 0.347108 0.205739 S\n0.038939 0.978509 0.568970 S\n0.961061 0.478509 0.931030 S\n0.961061 0.021491 0.431030 S\n0.038939 0.521491 0.068970 S\n0.539508 0.118587 0.632065 S\n0.460492 0.618587 0.867935 S\n0.460492 0.881413 0.367935 S\n0.539508 0.381413 0.132065 S\n0.444506 0.902668 0.548761 N\n0.555494 0.402668 0.951239 N\n0.555494 0.097332 0.451239 N\n0.444506 0.597332 0.048761 N\n0.709733 0.864900 0.666698 N\n0.290267 0.364900 0.833302 N\n0.290267 0.135100 0.333302 N\n0.709733 0.635100 0.166698 N\n0.650256 0.142659 0.735044 N\n0.349744 0.642659 0.764956 N\n0.349744 0.857341 0.264956 N\n0.650256 0.357341 0.235044 N\n0.363544 0.831610 0.640583 N\n0.636456 0.331610 0.859417 N\n0.636456 0.168390 0.359417 N\n0.363544 0.668390 0.140583 N\n0.156020 0.813229 0.512103 N\n0.843980 0.313229 0.987897 N\n0.843980 0.186771 0.487897 N\n0.156020 0.686771 0.012103 N\n0.643227 0.495990 0.595242 N\n0.356773 0.995990 0.904758 N\n0.356773 0.504010 0.404758 N\n0.643227 0.004010 0.095242 N\n0.893555 0.474964 0.551104 N\n0.106445 0.974964 0.948896 N\n0.106445 0.525036 0.448896 N\n0.893555 0.025036 0.051104 N\n0.943338 0.055223 0.771192 N\n0.056662 0.555223 0.728808 N\n0.056662 0.944777 0.228808 N\n0.943338 0.444777 0.271192 N\n0.555119 0.502496 0.685394 Cl\n0.444881 0.002496 0.814606 Cl\n0.444881 0.497504 0.314606 Cl\n0.555119 0.997504 0.185394 Cl\n0.343907 0.323539 0.520713 Cl\n0.656093 0.823539 0.979287 Cl\n0.656093 0.676461 0.479287 Cl\n0.343907 0.176461 0.020713 Cl\n",
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"elements": [
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"C",
"S",
"N",
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],
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"updated_at": "2021-11-28T01:35:08.805000Z",
"spacegroup": 14
},
{
"id": "mp-556257",
"created_at": "2022-09-04T14:41:03.655300Z",
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{
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"updated_at": "2021-11-28T01:35:09.886000Z",
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{
"id": "mp-680210",
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{
"id": "mp-1076888",
"created_at": "2022-09-04T14:40:55.444413Z",
"structure_string": "K12 Na20 V12 Mo20 O80\n1.0\n0.013154 0.038017 11.382636\n11.720642 -0.020804 0.013714\n-5.894265 14.922238 -5.645568\nK Na V Mo O\n12 20 12 20 80\ndirect\n0.304421 0.070769 0.113821 K\n0.306258 0.567453 0.114916 K\n0.803110 0.066425 0.112571 K\n0.802823 0.568800 0.112483 K\n0.198467 0.932266 0.392643 K\n0.187192 0.922657 0.876226 K\n0.686591 0.424624 0.876318 K\n0.059052 0.297033 0.113174 K\n0.055506 0.794174 0.111177 K\n0.551908 0.296456 0.112050 K\n0.556924 0.792978 0.114075 K\n0.935733 0.700838 0.876164 K\n0.306862 0.072134 0.610622 Na\n0.308390 0.571125 0.610172 Na\n0.805826 0.069322 0.607929 Na\n0.806122 0.570295 0.607025 Na\n0.203136 0.434719 0.400700 Na\n0.198139 0.429038 0.888284 Na\n0.695477 0.437283 0.401835 Na\n0.702585 0.931925 0.400404 Na\n0.697539 0.928845 0.887746 Na\n0.057041 0.288145 0.608717 Na\n0.056308 0.787909 0.607063 Na\n0.557552 0.287479 0.607215 Na\n0.557190 0.787656 0.607990 Na\n0.445251 0.216154 0.400022 Na\n0.446509 0.209102 0.888321 Na\n0.447094 0.714185 0.397795 Na\n0.448103 0.709492 0.889350 Na\n0.947389 0.215077 0.402335 Na\n0.947699 0.209277 0.888271 Na\n0.950915 0.718837 0.403668 Na\n0.100266 0.086639 0.744138 V\n0.105541 0.578192 0.743205 V\n0.601482 0.080726 0.744976 V\n0.604880 0.592668 0.258331 V\n0.599298 0.586279 0.744210 V\n0.362602 0.416004 0.258674 V\n0.352257 0.412132 0.748190 V\n0.361845 0.913954 0.255107 V\n0.354013 0.912916 0.744520 V\n0.852954 0.407037 0.740411 V\n0.856584 0.913446 0.258958 V\n0.848988 0.915397 0.744878 V\n0.999588 0.997756 0.993531 Mo\n0.007620 0.001375 0.502998 Mo\n0.999391 0.495712 0.991892 Mo\n0.011744 0.500655 0.503563 Mo\n0.499031 0.996041 0.991571 Mo\n0.508855 0.001269 0.502561 Mo\n0.498878 0.495616 0.993926 Mo\n0.508323 0.500864 0.502672 Mo\n0.249189 0.247079 0.992492 Mo\n0.261170 0.254973 0.506374 Mo\n0.250945 0.746355 0.994273 Mo\n0.261848 0.751273 0.504180 Mo\n0.750440 0.244707 0.992148 Mo\n0.759255 0.251685 0.501616 Mo\n0.749132 0.748379 0.994518 Mo\n0.757146 0.750546 0.501441 Mo\n0.103987 0.096421 0.258103 Mo\n0.102910 0.585810 0.256110 Mo\n0.608511 0.092818 0.258539 Mo\n0.849976 0.412432 0.259830 Mo\n0.124991 0.125005 0.491054 O\n0.117671 0.119116 0.981376 O\n0.126670 0.617261 0.486126 O\n0.120670 0.613038 0.980822 O\n0.623861 0.116743 0.481980 O\n0.617146 0.112033 0.975738 O\n0.625492 0.619230 0.486434 O\n0.617398 0.618788 0.984225 O\n0.127657 0.374841 0.998732 O\n0.146432 0.388354 0.524222 O\n0.129854 0.876755 0.004732 O\n0.141059 0.883221 0.520486 O\n0.628689 0.374484 0.004548 O\n0.642118 0.384457 0.518057 O\n0.626878 0.874957 0.999603 O\n0.641171 0.884144 0.517201 O\n0.379930 0.122916 0.492215 O\n0.370168 0.117471 0.980994 O\n0.377667 0.617901 0.489415 O\n0.368143 0.613748 0.979296 O\n0.874142 0.116381 0.484587 O\n0.867825 0.113758 0.977840 O\n0.874990 0.616504 0.484185 O\n0.869498 0.617724 0.985898 O\n0.377316 0.376579 0.000750 O\n0.394950 0.387128 0.522941 O\n0.381283 0.875495 0.003743 O\n0.396263 0.887159 0.524714 O\n0.881130 0.374824 0.003034 O\n0.894946 0.385860 0.521664 O\n0.877453 0.879943 0.004302 O\n0.890204 0.884355 0.517823 O\n0.071560 0.092046 0.138540 O\n0.077040 0.109975 0.642712 O\n0.075407 0.587394 0.139696 O\n0.087580 0.608746 0.644451 O\n0.576603 0.089116 0.139193 O\n0.585700 0.105315 0.644290 O\n0.571810 0.582448 0.145319 O\n0.578676 0.610467 0.643176 O\n0.448599 0.391688 0.359458 O\n0.432396 0.395865 0.852418 O\n0.439707 0.892886 0.358519 O\n0.428314 0.896826 0.849176 O\n0.957560 0.384061 0.362343 O\n0.928328 0.400270 0.848703 O\n0.942743 0.889740 0.359486 O\n0.930731 0.905945 0.850254 O\n0.325336 0.313055 0.144020 O\n0.335142 0.288718 0.646544 O\n0.331521 0.806422 0.143158 O\n0.336037 0.787155 0.644518 O\n0.826168 0.301569 0.140492 O\n0.830587 0.279259 0.640559 O\n0.822885 0.811154 0.145242 O\n0.831709 0.789798 0.643245 O\n0.205962 0.225567 0.364810 O\n0.183910 0.202099 0.850321 O\n0.213726 0.709346 0.364039 O\n0.182441 0.691444 0.850895 O\n0.707588 0.229066 0.361640 O\n0.686245 0.194636 0.850093 O\n0.691337 0.716541 0.358435 O\n0.680318 0.701924 0.851611 O\n0.445318 0.061016 0.268006 O\n0.438201 0.052235 0.746001 O\n0.449624 0.559336 0.267856 O\n0.438459 0.549349 0.747553 O\n0.943844 0.058231 0.269376 O\n0.937414 0.051934 0.745294 O\n0.941527 0.566258 0.270483 O\n0.939881 0.535528 0.732196 O\n0.207022 0.451171 0.269282 O\n0.187431 0.439325 0.745045 O\n0.203799 0.956563 0.254015 O\n0.188445 0.949351 0.734345 O\n0.687247 0.456413 0.269159 O\n0.690478 0.450673 0.733941 O\n0.700291 0.951104 0.268437 O\n0.683923 0.941176 0.743903 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.950632132576837,
"density_atomic": 0.07229212451585214,
"volume": 1991.9182201987137,
"volume_molar": 8.330286044753702,
"formula_full": "K12 Na20 V12 Mo20 O80",
"formula_reduced": "K3Na5V3(MoO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1055.48686229,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0575000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.1603448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.915000Z",
"spacegroup": 1
},
{
"id": "mp-1076473",
"created_at": "2022-09-04T14:40:37.468196Z",
"structure_string": "Ba4 Sr28 Mn4 Fe28 O80\n1.0\n-0.003408 0.016031 11.267288\n11.524766 -0.005972 -0.003581\n-5.768710 15.907649 -5.609495\nBa Sr Mn Fe O\n4 28 4 28 80\ndirect\n0.308469 0.062646 0.114201 Ba\n0.308218 0.561780 0.113533 Ba\n0.807401 0.063064 0.114160 Ba\n0.056434 0.800998 0.113230 Ba\n0.305928 0.061695 0.608987 Sr\n0.306508 0.559767 0.608219 Sr\n0.806306 0.063725 0.608703 Sr\n0.805777 0.561688 0.108831 Sr\n0.806924 0.561989 0.608223 Sr\n0.197896 0.436953 0.391790 Sr\n0.197309 0.436831 0.889481 Sr\n0.197817 0.937467 0.392937 Sr\n0.197800 0.937600 0.890881 Sr\n0.697164 0.436576 0.391191 Sr\n0.697354 0.437400 0.889429 Sr\n0.697425 0.936982 0.391396 Sr\n0.697996 0.938536 0.891532 Sr\n0.054976 0.297544 0.108114 Sr\n0.056626 0.297270 0.609620 Sr\n0.055414 0.795751 0.607859 Sr\n0.555900 0.296903 0.108215 Sr\n0.557775 0.298142 0.609717 Sr\n0.557335 0.794438 0.108436 Sr\n0.556406 0.796191 0.607633 Sr\n0.448033 0.206385 0.393958 Sr\n0.447417 0.202647 0.890094 Sr\n0.448563 0.705473 0.393442 Sr\n0.448482 0.700750 0.890591 Sr\n0.948813 0.206448 0.393411 Sr\n0.946801 0.204570 0.889882 Sr\n0.947789 0.704659 0.391898 Sr\n0.947791 0.702622 0.890285 Sr\n0.110310 0.594740 0.749249 Mn\n0.609001 0.597793 0.749185 Mn\n0.360854 0.404640 0.749499 Mn\n0.359875 0.902757 0.749372 Mn\n0.000784 0.997990 0.993897 Fe\n0.003850 0.000100 0.499863 Fe\n0.000838 0.496850 0.995593 Fe\n0.004489 0.500351 0.501101 Fe\n0.501103 0.998140 0.995757 Fe\n0.504287 0.000337 0.499918 Fe\n0.502743 0.497707 0.996050 Fe\n0.504502 0.500311 0.501327 Fe\n0.252603 0.248773 0.996815 Fe\n0.254729 0.251019 0.501651 Fe\n0.252001 0.746869 0.994446 Fe\n0.253870 0.750287 0.500505 Fe\n0.753349 0.250980 0.998628 Fe\n0.754741 0.250260 0.500456 Fe\n0.749860 0.745790 0.994637 Fe\n0.754442 0.749820 0.499587 Fe\n0.110898 0.095088 0.253867 Fe\n0.107689 0.087277 0.749478 Fe\n0.105746 0.589195 0.251030 Fe\n0.610517 0.092191 0.252332 Fe\n0.608553 0.090237 0.749684 Fe\n0.611513 0.591417 0.252145 Fe\n0.358683 0.409493 0.252247 Fe\n0.363153 0.910527 0.254013 Fe\n0.857471 0.411105 0.250555 Fe\n0.858275 0.410866 0.749435 Fe\n0.857253 0.906823 0.252258 Fe\n0.857065 0.909420 0.749190 Fe\n0.124503 0.121475 0.491672 O\n0.121847 0.122102 0.988989 O\n0.124703 0.622283 0.492088 O\n0.122194 0.619804 0.988447 O\n0.625168 0.122067 0.492078 O\n0.622510 0.123366 0.989817 O\n0.624958 0.622631 0.492555 O\n0.624779 0.621547 0.992296 O\n0.128498 0.373121 0.003849 O\n0.132364 0.377699 0.507525 O\n0.128933 0.875667 0.001682 O\n0.132775 0.878323 0.508374 O\n0.632659 0.378065 0.007198 O\n0.633487 0.377266 0.508162 O\n0.627833 0.874409 0.004163 O\n0.633841 0.878124 0.509254 O\n0.375052 0.119575 0.492535 O\n0.373795 0.119933 0.989773 O\n0.374603 0.620601 0.492373 O\n0.375679 0.620018 0.991084 O\n0.874829 0.119250 0.491930 O\n0.874129 0.120012 0.989148 O\n0.874456 0.619692 0.491511 O\n0.871230 0.615720 0.989471 O\n0.383360 0.376252 0.004773 O\n0.382893 0.380729 0.508100 O\n0.382231 0.876280 0.003791 O\n0.383380 0.881174 0.508814 O\n0.881596 0.379180 0.006381 O\n0.882692 0.380124 0.508184 O\n0.877728 0.877106 0.001004 O\n0.883516 0.880951 0.509321 O\n0.076328 0.096357 0.142446 O\n0.082192 0.095704 0.641088 O\n0.073856 0.586878 0.139753 O\n0.075542 0.586634 0.635448 O\n0.576268 0.097747 0.142033 O\n0.581550 0.096507 0.640696 O\n0.583139 0.596243 0.142672 O\n0.574736 0.587468 0.635263 O\n0.440479 0.401847 0.360381 O\n0.441251 0.412981 0.864133 O\n0.443695 0.901418 0.362053 O\n0.438478 0.913094 0.862586 O\n0.940754 0.403548 0.358868 O\n0.941117 0.404292 0.858994 O\n0.940217 0.901616 0.361088 O\n0.939841 0.904155 0.858421 O\n0.331300 0.305091 0.139747 O\n0.325708 0.297898 0.635010 O\n0.333536 0.805666 0.141554 O\n0.325126 0.799333 0.636335 O\n0.830967 0.303298 0.139024 O\n0.832273 0.294733 0.640026 O\n0.825028 0.795745 0.141117 O\n0.830937 0.793978 0.640509 O\n0.193027 0.210356 0.361529 O\n0.190786 0.203948 0.858034 O\n0.190867 0.705636 0.359324 O\n0.190354 0.700188 0.862959 O\n0.694708 0.207302 0.360703 O\n0.690119 0.205681 0.858778 O\n0.694267 0.707269 0.361129 O\n0.687716 0.700554 0.863413 O\n0.447538 0.060139 0.260139 O\n0.440699 0.054635 0.749379 O\n0.446799 0.558842 0.259289 O\n0.439523 0.562416 0.749192 O\n0.946558 0.055244 0.258634 O\n0.936175 0.058868 0.749338 O\n0.935519 0.561675 0.251787 O\n0.934074 0.561485 0.749288 O\n0.187191 0.440666 0.250720 O\n0.190282 0.442677 0.749608 O\n0.198105 0.951682 0.258310 O\n0.183382 0.936174 0.749396 O\n0.687048 0.439950 0.250355 O\n0.691188 0.442151 0.749604 O\n0.687452 0.941569 0.250231 O\n0.686189 0.939472 0.749623 O\n",
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"elements": [
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"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.874836226602177,
"density_atomic": 0.0696897191965022,
"volume": 2066.3019116774904,
"volume_molar": 8.641361781096483,
"formula_full": "Ba4 Sr28 Mn4 Fe28 O80",
"formula_reduced": "BaSr7MnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1065.68949318,
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"updated_at": "2021-11-28T01:35:03.813000Z",
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},
{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
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"formula_full": "C64 Cl80",
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{
"id": "mp-1076750",
"created_at": "2022-09-04T14:40:07.915534Z",
"structure_string": "Sr12 Ca20 Mn28 Fe4 O80\n1.0\n-0.008281 -0.002307 10.991548\n11.156856 0.001853 -0.008538\n-5.571307 15.628240 -5.494796\nSr Ca Mn Fe O\n12 20 28 4 80\ndirect\n0.309333 0.559600 0.609569 Sr\n0.806148 0.057653 0.607894 Sr\n0.808527 0.558849 0.610217 Sr\n0.196635 0.438585 0.386971 Sr\n0.200537 0.442164 0.892507 Sr\n0.695826 0.936968 0.386167 Sr\n0.059464 0.299192 0.608901 Sr\n0.058850 0.801306 0.609732 Sr\n0.559084 0.300372 0.610516 Sr\n0.450140 0.200516 0.889997 Sr\n0.946445 0.197516 0.386307 Sr\n0.949075 0.200302 0.891287 Sr\n0.306317 0.064583 0.108419 Ca\n0.306720 0.059687 0.603612 Ca\n0.305065 0.567218 0.108914 Ca\n0.803306 0.062220 0.104915 Ca\n0.807443 0.562685 0.108399 Ca\n0.201910 0.935936 0.391872 Ca\n0.200514 0.939328 0.896874 Ca\n0.700083 0.437216 0.392110 Ca\n0.701007 0.438097 0.896669 Ca\n0.699973 0.937447 0.894283 Ca\n0.055797 0.291978 0.107076 Ca\n0.055457 0.793202 0.107058 Ca\n0.556126 0.294034 0.108044 Ca\n0.555539 0.792169 0.105904 Ca\n0.558532 0.794459 0.605163 Ca\n0.451295 0.205819 0.392220 Ca\n0.447995 0.706069 0.392853 Ca\n0.451327 0.709261 0.896084 Ca\n0.950371 0.704771 0.392199 Ca\n0.949930 0.709695 0.897527 Ca\n0.004967 0.998309 0.497869 Mn\n0.002570 0.499900 0.497278 Mn\n0.503173 0.998694 0.498319 Mn\n0.507658 0.501553 0.002799 Mn\n0.502993 0.498836 0.496299 Mn\n0.258279 0.252177 0.003501 Mn\n0.254105 0.246831 0.496859 Mn\n0.257697 0.753208 0.002437 Mn\n0.255120 0.751127 0.498202 Mn\n0.756980 0.251887 0.002960 Mn\n0.752168 0.249004 0.497009 Mn\n0.751893 0.746261 0.495873 Mn\n0.110579 0.090389 0.246186 Mn\n0.116500 0.091065 0.752490 Mn\n0.110497 0.599530 0.248242 Mn\n0.114244 0.603616 0.754727 Mn\n0.604105 0.096709 0.245930 Mn\n0.607973 0.092266 0.749327 Mn\n0.605890 0.591574 0.248158 Mn\n0.613434 0.605427 0.754971 Mn\n0.359118 0.404279 0.247086 Mn\n0.367913 0.406085 0.752869 Mn\n0.355067 0.902099 0.248652 Mn\n0.364993 0.901355 0.750617 Mn\n0.853213 0.407464 0.247746 Mn\n0.860235 0.411400 0.756364 Mn\n0.860380 0.897890 0.244507 Mn\n0.857049 0.899044 0.751491 Mn\n0.007239 0.000401 0.002641 Fe\n0.007452 0.502814 0.003896 Fe\n0.506471 0.001513 0.002152 Fe\n0.756219 0.749625 0.001195 Fe\n0.128333 0.118155 0.491806 O\n0.130376 0.123106 0.994751 O\n0.121950 0.624837 0.489765 O\n0.126295 0.628351 0.991568 O\n0.619846 0.121511 0.488560 O\n0.630528 0.122970 0.994010 O\n0.621751 0.618721 0.487413 O\n0.623995 0.618970 0.990980 O\n0.139904 0.380330 0.016261 O\n0.130773 0.376173 0.503853 O\n0.137126 0.879809 0.011288 O\n0.134094 0.878092 0.502779 O\n0.640436 0.380186 0.015153 O\n0.628949 0.375448 0.500589 O\n0.634303 0.878640 0.013092 O\n0.626612 0.871471 0.503740 O\n0.371732 0.115994 0.488046 O\n0.373156 0.120101 0.991712 O\n0.378623 0.625423 0.492310 O\n0.378126 0.627871 0.994534 O\n0.875336 0.120913 0.494080 O\n0.874748 0.119046 0.994151 O\n0.871752 0.617784 0.487434 O\n0.872191 0.615743 0.987255 O\n0.388062 0.386215 0.016241 O\n0.381720 0.375544 0.502155 O\n0.384065 0.883430 0.012599 O\n0.384182 0.881647 0.510750 O\n0.885498 0.381300 0.014482 O\n0.877762 0.378289 0.501670 O\n0.887878 0.882710 0.014152 O\n0.880862 0.873494 0.501348 O\n0.088310 0.093041 0.134688 O\n0.081698 0.076383 0.636017 O\n0.080663 0.598943 0.130773 O\n0.070612 0.583956 0.636553 O\n0.576003 0.095679 0.132502 O\n0.575648 0.081808 0.631367 O\n0.581263 0.594054 0.135664 O\n0.574829 0.587052 0.637182 O\n0.437247 0.409524 0.360792 O\n0.447021 0.414274 0.869590 O\n0.435231 0.907014 0.364441 O\n0.453751 0.912416 0.867560 O\n0.935921 0.414487 0.360354 O\n0.946451 0.411883 0.869159 O\n0.939708 0.912121 0.360500 O\n0.945677 0.910754 0.868330 O\n0.336871 0.290491 0.136042 O\n0.328271 0.297977 0.635550 O\n0.329093 0.792616 0.132670 O\n0.322771 0.798250 0.633327 O\n0.829075 0.292655 0.135466 O\n0.822590 0.310597 0.639466 O\n0.831443 0.783818 0.132466 O\n0.817876 0.800846 0.634172 O\n0.188452 0.194376 0.361066 O\n0.192054 0.204683 0.867082 O\n0.199027 0.707027 0.368898 O\n0.203630 0.712534 0.871101 O\n0.685924 0.198644 0.361182 O\n0.690442 0.209204 0.868275 O\n0.690027 0.695976 0.361572 O\n0.698922 0.715506 0.868982 O\n0.426211 0.071480 0.249353 O\n0.422949 0.065743 0.742831 O\n0.426582 0.576496 0.249148 O\n0.438892 0.579997 0.759145 O\n0.928641 0.062994 0.238786 O\n0.936866 0.059167 0.749877 O\n0.923234 0.570917 0.249422 O\n0.937433 0.578648 0.761388 O\n0.179275 0.424242 0.240322 O\n0.189535 0.440092 0.751317 O\n0.173119 0.920629 0.247585 O\n0.188895 0.927766 0.760144 O\n0.670279 0.420894 0.248231 O\n0.684348 0.437681 0.760295 O\n0.680052 0.929632 0.240027 O\n0.677277 0.921526 0.751895 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240937685528422,
"density_atomic": 0.07513777371720268,
"volume": 1916.4794600113553,
"volume_molar": 8.014797966553592,
"formula_full": "Sr12 Ca20 Mn28 Fe4 O80",
"formula_reduced": "Sr3Ca5Mn7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1110.1856637,
"energy_per_atom": -7.709622664583334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -999.4976637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.7042457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.385000Z",
"spacegroup": 1
},
{
"id": "mp-1076195",
"created_at": "2022-09-04T14:39:34.708472Z",
"structure_string": "K16 Na16 Mo16 W16 O80\n1.0\n0.004384 0.018944 11.547209\n11.723156 0.022107 0.004645\n-5.834109 15.514067 -5.750277\nK Na Mo W O\n16 16 16 16 80\ndirect\n0.305327 0.067154 0.108637 K\n0.302238 0.559809 0.106232 K\n0.805964 0.062823 0.110191 K\n0.804170 0.560835 0.107755 K\n0.201788 0.935493 0.394028 K\n0.192501 0.928948 0.882281 K\n0.702596 0.437686 0.396995 K\n0.692660 0.429433 0.884451 K\n0.701214 0.934282 0.394815 K\n0.058472 0.294108 0.109759 K\n0.053088 0.791061 0.105243 K\n0.554215 0.291710 0.107845 K\n0.553808 0.794201 0.104940 K\n0.452164 0.712737 0.395697 K\n0.440647 0.705753 0.882528 K\n0.941871 0.703573 0.882110 K\n0.298799 0.070083 0.602949 Na\n0.300446 0.563046 0.599502 Na\n0.802107 0.066524 0.602800 Na\n0.797652 0.567312 0.600727 Na\n0.202794 0.439005 0.406154 Na\n0.198678 0.434812 0.897594 Na\n0.697189 0.934459 0.896172 Na\n0.051085 0.282311 0.602221 Na\n0.049592 0.785931 0.599873 Na\n0.550108 0.285083 0.601446 Na\n0.551728 0.784821 0.601314 Na\n0.454306 0.216337 0.407949 Na\n0.448498 0.211450 0.897223 Na\n0.952471 0.218843 0.406480 Na\n0.947271 0.212085 0.896782 Na\n0.950820 0.717754 0.404485 Na\n0.006069 0.998396 0.995903 Mo\n0.015616 0.002120 0.504499 Mo\n0.003017 0.495150 0.994344 Mo\n0.014760 0.502298 0.502284 Mo\n0.504246 0.997867 0.993815 Mo\n0.514355 0.005843 0.506375 Mo\n0.505074 0.495809 0.994988 Mo\n0.515673 0.501677 0.506702 Mo\n0.255311 0.249098 0.995501 Mo\n0.264569 0.254613 0.505916 Mo\n0.253065 0.744379 0.992500 Mo\n0.264039 0.749556 0.503700 Mo\n0.755753 0.243887 0.993086 Mo\n0.767846 0.251677 0.505998 Mo\n0.753593 0.747970 0.993991 Mo\n0.764898 0.752851 0.506132 Mo\n0.099274 0.109408 0.259423 W\n0.088717 0.098609 0.748072 W\n0.095971 0.593851 0.256621 W\n0.087904 0.583297 0.738348 W\n0.597267 0.102016 0.257221 W\n0.585852 0.089299 0.746633 W\n0.598476 0.593025 0.250276 W\n0.587826 0.589705 0.742765 W\n0.346997 0.403367 0.259669 W\n0.336991 0.399586 0.748402 W\n0.348161 0.911886 0.249374 W\n0.337345 0.906702 0.739353 W\n0.855713 0.404349 0.252907 W\n0.841924 0.398647 0.743348 W\n0.852574 0.908572 0.252132 W\n0.834880 0.910275 0.746030 W\n0.130035 0.125055 0.490506 O\n0.123798 0.121887 0.985622 O\n0.128084 0.616203 0.483542 O\n0.123154 0.613138 0.982913 O\n0.632502 0.125682 0.494734 O\n0.623997 0.115754 0.981610 O\n0.631922 0.622713 0.493878 O\n0.623261 0.618277 0.985192 O\n0.131613 0.376204 0.002232 O\n0.147595 0.387917 0.521746 O\n0.134007 0.875021 0.004487 O\n0.145618 0.880783 0.519442 O\n0.632810 0.373060 0.003800 O\n0.647487 0.384305 0.522720 O\n0.633956 0.877546 0.002901 O\n0.648105 0.887439 0.524760 O\n0.381879 0.123266 0.489610 O\n0.374601 0.118995 0.982570 O\n0.380532 0.616910 0.492981 O\n0.371786 0.613471 0.983923 O\n0.883774 0.120254 0.489257 O\n0.874603 0.115538 0.982911 O\n0.884150 0.622462 0.491981 O\n0.873012 0.616468 0.985477 O\n0.382752 0.376835 0.002499 O\n0.397155 0.385852 0.521039 O\n0.382180 0.877481 0.004092 O\n0.398314 0.890424 0.525680 O\n0.885017 0.375515 0.004887 O\n0.899011 0.386085 0.521383 O\n0.881149 0.878189 0.003370 O\n0.897351 0.886257 0.521542 O\n0.074709 0.081768 0.137386 O\n0.092171 0.106027 0.638698 O\n0.071771 0.583482 0.140380 O\n0.092518 0.612409 0.638567 O\n0.572658 0.080855 0.136061 O\n0.587476 0.110470 0.642096 O\n0.575139 0.587966 0.134719 O\n0.594915 0.611995 0.639621 O\n0.447188 0.391205 0.367305 O\n0.439745 0.393867 0.857648 O\n0.448641 0.916326 0.365189 O\n0.442716 0.914228 0.854654 O\n0.954862 0.393641 0.364794 O\n0.936722 0.397604 0.856371 O\n0.947877 0.898654 0.365487 O\n0.944024 0.912726 0.858275 O\n0.326166 0.309108 0.138532 O\n0.339407 0.282325 0.639556 O\n0.326384 0.797492 0.138469 O\n0.338382 0.775247 0.639630 O\n0.831123 0.297082 0.137058 O\n0.850126 0.275749 0.639312 O\n0.829744 0.798996 0.138652 O\n0.838901 0.784813 0.642717 O\n0.201976 0.226474 0.366971 O\n0.190650 0.212445 0.857447 O\n0.207032 0.706175 0.367140 O\n0.187654 0.691421 0.854853 O\n0.707050 0.209316 0.367546 O\n0.702280 0.196784 0.856131 O\n0.700339 0.701045 0.366841 O\n0.682567 0.706419 0.855778 O\n0.442143 0.079311 0.272941 O\n0.418210 0.070346 0.750644 O\n0.438577 0.546430 0.250650 O\n0.417688 0.540812 0.730445 O\n0.945538 0.074805 0.275226 O\n0.922714 0.066033 0.750244 O\n0.937224 0.570841 0.269381 O\n0.916771 0.544033 0.728139 O\n0.190240 0.448662 0.272381 O\n0.171361 0.432036 0.751500 O\n0.185316 0.954623 0.247473 O\n0.166059 0.938098 0.728695 O\n0.694689 0.449283 0.253931 O\n0.671824 0.434527 0.732132 O\n0.689783 0.952835 0.248941 O\n0.665719 0.932979 0.746616 O\n",
"nsites": 144,
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"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 5.329960806493124,
"density_atomic": 0.06847686360729666,
"volume": 2102.900051407376,
"volume_molar": 8.794416745685037,
"formula_full": "K16 Na16 Mo16 W16 O80",
"formula_reduced": "KNaMoWO5",
"formula_anonymous": "ABCDE5",
"energy": -1074.74241527,
"energy_per_atom": -7.463488994930556,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -897.54241527,
"band_gap": 0.5348000000000002,
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"updated_at": "2021-11-28T01:34:43.545000Z",
"spacegroup": 1
}
]
}