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{
"id": "mp-568259",
"created_at": "2022-09-04T14:41:29.873611Z",
"structure_string": "Ta4 Si8 P4 H72 C24 N8 Cl24\n1.0\n12.879334 0.000000 0.000000\n0.000000 9.580959 0.000000\n0.000000 3.977494 17.488314\nTa Si P H C N Cl\n4 8 4 72 24 8 24\ndirect\n0.426738 0.491887 0.897320 Ta\n0.573262 0.508113 0.102680 Ta\n0.926738 0.508113 0.602680 Ta\n0.073262 0.491887 0.397320 Ta\n0.088660 0.714829 0.132120 Si\n0.411340 0.714829 0.632120 Si\n0.243946 0.978629 0.129196 Si\n0.756054 0.021371 0.870804 Si\n0.743946 0.021371 0.370804 Si\n0.256054 0.978629 0.629196 Si\n0.911340 0.285171 0.867880 Si\n0.588660 0.285171 0.367880 Si\n0.807461 0.240522 0.726302 P\n0.692539 0.240522 0.226302 P\n0.192539 0.759478 0.273698 P\n0.307461 0.759478 0.773698 P\n0.832387 0.790547 0.934435 H\n0.603582 0.001838 0.785309 H\n0.810349 0.271985 0.988363 H\n0.433990 0.466384 0.712729 H\n0.889970 0.116342 0.998676 H\n0.397388 0.280841 0.377613 H\n0.361248 0.159908 0.150921 H\n0.913885 0.878398 0.858312 H\n0.287356 0.937353 0.998345 H\n0.667613 0.790547 0.434435 H\n0.110030 0.883658 0.001324 H\n0.413885 0.121602 0.641688 H\n0.086115 0.121602 0.141688 H\n0.916066 0.930348 0.947573 H\n0.586115 0.878398 0.358312 H\n0.312664 0.483343 0.663767 H\n0.053843 0.715820 0.999788 H\n0.946157 0.284180 0.000212 H\n0.436351 0.268543 0.284541 H\n0.389970 0.883658 0.501324 H\n0.066010 0.466384 0.212729 H\n0.056846 0.114875 0.861351 H\n0.209913 0.101563 0.736630 H\n0.396418 0.998162 0.214691 H\n0.128003 0.840482 0.569707 H\n0.871997 0.159518 0.430293 H\n0.687336 0.516657 0.336233 H\n0.943154 0.885125 0.138649 H\n0.070817 0.472450 0.112967 H\n0.689651 0.271985 0.488363 H\n0.371997 0.840482 0.069707 H\n0.063649 0.268543 0.784541 H\n0.933990 0.533616 0.787271 H\n0.553843 0.284180 0.500212 H\n0.416066 0.069652 0.552427 H\n0.929183 0.527550 0.887033 H\n0.787356 0.062647 0.501655 H\n0.566010 0.533616 0.287271 H\n0.897388 0.719159 0.122387 H\n0.610030 0.116342 0.498676 H\n0.861248 0.840092 0.349079 H\n0.709913 0.898437 0.763370 H\n0.602612 0.719159 0.622387 H\n0.583934 0.930348 0.447573 H\n0.812664 0.516657 0.836233 H\n0.189651 0.728015 0.011637 H\n0.712644 0.062647 0.001655 H\n0.385977 0.028408 0.037390 H\n0.563649 0.731457 0.715459 H\n0.570817 0.527550 0.387033 H\n0.083934 0.069652 0.052427 H\n0.138752 0.159908 0.650921 H\n0.614023 0.971592 0.962610 H\n0.187336 0.483343 0.163767 H\n0.446157 0.715820 0.499788 H\n0.628003 0.159518 0.930293 H\n0.443154 0.114875 0.361351 H\n0.556846 0.885125 0.638649 H\n0.290087 0.101563 0.236630 H\n0.790087 0.898437 0.263370 H\n0.212644 0.937353 0.498345 H\n0.167613 0.209453 0.065565 H\n0.103582 0.998162 0.714691 H\n0.885977 0.971592 0.462610 H\n0.936351 0.731457 0.215459 H\n0.429183 0.472450 0.612967 H\n0.638752 0.840092 0.849079 H\n0.310349 0.728015 0.511637 H\n0.102612 0.280841 0.877613 H\n0.114023 0.028408 0.537390 H\n0.896418 0.001838 0.285309 H\n0.332387 0.209453 0.565565 H\n0.105432 0.515849 0.159285 C\n0.045578 0.231454 0.845615 C\n0.328787 0.941066 0.051203 C\n0.829905 0.935428 0.309351 C\n0.394568 0.515849 0.659285 C\n0.170095 0.064572 0.690649 C\n0.670095 0.935428 0.809351 C\n0.385304 0.768752 0.526768 C\n0.865524 0.894792 0.906183 C\n0.605432 0.484151 0.340715 C\n0.634476 0.894792 0.406183 C\n0.614696 0.231248 0.473232 C\n0.885304 0.231248 0.973232 C\n0.171213 0.941066 0.551203 C\n0.894568 0.484151 0.840715 C\n0.329905 0.064572 0.190649 C\n0.365524 0.105208 0.593817 C\n0.954422 0.768546 0.154385 C\n0.545578 0.768546 0.654385 C\n0.671213 0.058934 0.948797 C\n0.454422 0.231454 0.345615 C\n0.828787 0.058934 0.448797 C\n0.134476 0.105208 0.093817 C\n0.114696 0.768752 0.026768 C\n0.682157 0.189881 0.318126 N\n0.626902 0.375021 0.185396 N\n0.373098 0.624979 0.814604 N\n0.182157 0.810119 0.181874 N\n0.873098 0.375021 0.685396 N\n0.317843 0.810119 0.681874 N\n0.126902 0.624979 0.314604 N\n0.817843 0.189881 0.818126 N\n0.894364 0.726537 0.636348 Cl\n0.514861 0.328686 0.031334 Cl\n0.014861 0.671314 0.468666 Cl\n0.153884 0.922830 0.323856 Cl\n0.985139 0.328686 0.531334 Cl\n0.774563 0.538011 0.527684 Cl\n0.846116 0.077170 0.676144 Cl\n0.097985 0.510585 0.648511 Cl\n0.725437 0.538011 0.027684 Cl\n0.343807 0.723677 0.302870 Cl\n0.156193 0.723677 0.802870 Cl\n0.394364 0.273463 0.863652 Cl\n0.653884 0.077170 0.176144 Cl\n0.225437 0.461989 0.472316 Cl\n0.843807 0.276323 0.197130 Cl\n0.485139 0.671314 0.968666 Cl\n0.274563 0.461989 0.972316 Cl\n0.597985 0.489415 0.851489 Cl\n0.346116 0.922830 0.823856 Cl\n0.402015 0.510585 0.148511 Cl\n0.656193 0.276323 0.697130 Cl\n0.105636 0.273463 0.363652 Cl\n0.605636 0.726537 0.136348 Cl\n0.902015 0.489415 0.351489 Cl\n",
"nsites": 144,
"nelements": 7,
"elements": [
"Ta",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P-Si-Ta",
"density": 1.8437760701686137,
"density_atomic": 0.06672862287909448,
"volume": 2157.9944825313337,
"volume_molar": 9.024823981324342,
"formula_full": "Ta4 Si8 P4 H72 C24 N8 Cl24",
"formula_reduced": "TaSi2PH18C6(NCl3)2",
"formula_anonymous": "ABC2D2E6F6G18",
"energy": -773.19793823,
"energy_per_atom": -5.369430126597222,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -755.57393823,
"band_gap": 2.9774000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.358000Z",
"spacegroup": 14
},
{
"id": "mp-1076208",
"created_at": "2022-09-04T14:41:30.991493Z",
"structure_string": "K20 Na12 Nb16 W16 O80\n1.0\n0.012775 0.004834 11.576309\n11.842421 -0.003957 0.013834\n-5.933302 15.586605 -5.789011\nK Na Nb W O\n20 12 16 16 80\ndirect\n0.302545 0.065001 0.110223 K\n0.305054 0.565066 0.107196 K\n0.798474 0.059256 0.103032 K\n0.808412 0.563335 0.115942 K\n0.819154 0.575495 0.619301 K\n0.206077 0.934669 0.397254 K\n0.193749 0.927707 0.878051 K\n0.697414 0.439951 0.389991 K\n0.685150 0.425733 0.887270 K\n0.695698 0.933811 0.386504 K\n0.691734 0.922054 0.876496 K\n0.048295 0.287049 0.105418 K\n0.059002 0.790484 0.106446 K\n0.553568 0.301518 0.114560 K\n0.559577 0.797445 0.114411 K\n0.445347 0.207325 0.390659 K\n0.455921 0.714186 0.397600 K\n0.448010 0.701235 0.880213 K\n0.949113 0.700913 0.388111 K\n0.943327 0.699622 0.878393 K\n0.296493 0.077718 0.605142 Na\n0.310691 0.568111 0.609703 Na\n0.801080 0.073985 0.601237 Na\n0.208773 0.436466 0.409271 Na\n0.194528 0.424769 0.894290 Na\n0.044754 0.278372 0.605436 Na\n0.061620 0.792672 0.608728 Na\n0.545159 0.278321 0.596747 Na\n0.561510 0.793798 0.610146 Na\n0.442030 0.217589 0.896191 Na\n0.955669 0.221722 0.408829 Na\n0.942884 0.218684 0.895647 Na\n0.091682 0.084723 0.254006 Nb\n0.083693 0.086267 0.745880 Nb\n0.142191 0.575629 0.254513 Nb\n0.130465 0.566475 0.747112 Nb\n0.619167 0.099411 0.250584 Nb\n0.581712 0.080875 0.745988 Nb\n0.605419 0.595333 0.252646 Nb\n0.624027 0.566963 0.743841 Nb\n0.340281 0.420241 0.254769 Nb\n0.336584 0.412008 0.746106 Nb\n0.360198 0.907851 0.251354 Nb\n0.371211 0.927346 0.744822 Nb\n0.875756 0.401387 0.253123 Nb\n0.837487 0.408846 0.745384 Nb\n0.893010 0.929815 0.253602 Nb\n0.876101 0.935467 0.747538 Nb\n0.998945 0.995185 0.994105 W\n0.006869 0.001725 0.502976 W\n0.999114 0.496115 0.995386 W\n0.011290 0.502716 0.506013 W\n0.499027 0.997908 0.994518 W\n0.509332 0.004972 0.508488 W\n0.498213 0.497774 0.996325 W\n0.510670 0.505820 0.507185 W\n0.246564 0.246387 0.995027 W\n0.255665 0.252621 0.504324 W\n0.251501 0.746058 0.993811 W\n0.262416 0.752702 0.507576 W\n0.746602 0.243851 0.995041 W\n0.757510 0.253555 0.504369 W\n0.752706 0.746280 0.997490 W\n0.762225 0.756222 0.507498 W\n0.123368 0.123950 0.492660 O\n0.118191 0.118595 0.987795 O\n0.131904 0.619269 0.493315 O\n0.119991 0.611284 0.981101 O\n0.628382 0.125508 0.497607 O\n0.616671 0.117624 0.985331 O\n0.631314 0.628782 0.500588 O\n0.624195 0.620808 0.993556 O\n0.122523 0.371452 0.997126 O\n0.139697 0.383810 0.515201 O\n0.128216 0.874578 0.000880 O\n0.141843 0.884496 0.520315 O\n0.625150 0.373013 0.005384 O\n0.638385 0.384764 0.518846 O\n0.629355 0.874706 0.003579 O\n0.644862 0.889886 0.523850 O\n0.377211 0.124167 0.497744 O\n0.369952 0.120163 0.985904 O\n0.379385 0.622533 0.498112 O\n0.369745 0.617202 0.985998 O\n0.875595 0.120342 0.487712 O\n0.868260 0.114622 0.981981 O\n0.883570 0.624889 0.496745 O\n0.872985 0.618509 0.991925 O\n0.373142 0.374387 0.999262 O\n0.388304 0.387021 0.518577 O\n0.379355 0.877415 0.003519 O\n0.393526 0.885393 0.523664 O\n0.877893 0.374405 0.004710 O\n0.893515 0.381076 0.517255 O\n0.877647 0.872944 0.999954 O\n0.888648 0.884325 0.514076 O\n0.060750 0.073721 0.138383 O\n0.062406 0.098735 0.637315 O\n0.088853 0.579686 0.141221 O\n0.092034 0.600545 0.644508 O\n0.568324 0.083940 0.131972 O\n0.567469 0.103242 0.642256 O\n0.565305 0.574970 0.133856 O\n0.591744 0.609051 0.645821 O\n0.434864 0.421459 0.367033 O\n0.427796 0.413904 0.858007 O\n0.441055 0.923440 0.369409 O\n0.434767 0.912519 0.853129 O\n0.942921 0.399060 0.366825 O\n0.915377 0.408189 0.858061 O\n0.952596 0.906543 0.359732 O\n0.938523 0.913410 0.853892 O\n0.309022 0.311649 0.139588 O\n0.315220 0.289911 0.638953 O\n0.317317 0.807177 0.132463 O\n0.337705 0.789174 0.644143 O\n0.824060 0.293380 0.136897 O\n0.828837 0.290324 0.638995 O\n0.840284 0.809009 0.142333 O\n0.850690 0.804998 0.644960 O\n0.188612 0.200294 0.363458 O\n0.176677 0.194433 0.857490 O\n0.202171 0.700368 0.363985 O\n0.193354 0.692358 0.853945 O\n0.688027 0.206926 0.367285 O\n0.672250 0.187994 0.858172 O\n0.685442 0.699204 0.370813 O\n0.685310 0.683963 0.855979 O\n0.461758 0.041962 0.251105 O\n0.408942 0.094188 0.747198 O\n0.444309 0.554194 0.253404 O\n0.451800 0.528437 0.736017 O\n0.927601 0.104190 0.264833 O\n0.910954 0.101073 0.747709 O\n0.976329 0.530933 0.252870 O\n0.964784 0.524904 0.746694 O\n0.174691 0.412767 0.265179 O\n0.165390 0.400329 0.747514 O\n0.199692 0.949351 0.253624 O\n0.197387 0.957321 0.735126 O\n0.740784 0.492319 0.254878 O\n0.658913 0.397686 0.731259 O\n0.727219 0.975570 0.251115 O\n0.700463 0.956692 0.736479 O\n",
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"elements": [
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"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 5.257636520759389,
"density_atomic": 0.06738897044823346,
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"formula_full": "K20 Na12 Nb16 W16 O80",
"formula_reduced": "K5Na3Nb4(WO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1122.79581768,
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"energy_uncorrected": -996.82781768,
"band_gap": 0.3384999999999998,
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"updated_at": "2021-11-28T01:35:23.237000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:41:26.251216Z",
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"elements": [
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"P",
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],
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"updated_at": "2021-11-28T01:35:23.062000Z",
"spacegroup": 14
},
{
"id": "mp-1076866",
"created_at": "2022-09-04T14:41:31.091272Z",
"structure_string": "La28 Sm4 Co24 Ag8 O80\n1.0\n-0.013073 -0.004850 10.787673\n11.439087 -0.004577 -0.012392\n-5.719516 16.275081 -5.394134\nLa Sm Co Ag O\n28 4 24 8 80\ndirect\n0.306000 0.064422 0.112829 La\n0.310441 0.061847 0.613181 La\n0.310744 0.561785 0.613279 La\n0.806948 0.062457 0.611124 La\n0.809001 0.564930 0.111658 La\n0.811529 0.564555 0.613402 La\n0.197986 0.434019 0.386789 La\n0.195250 0.435249 0.887661 La\n0.196105 0.935416 0.385267 La\n0.195813 0.936407 0.887606 La\n0.699573 0.435382 0.388366 La\n0.698143 0.934594 0.385781 La\n0.695656 0.936947 0.887817 La\n0.061910 0.299210 0.114300 La\n0.059336 0.297387 0.611991 La\n0.058359 0.798335 0.612858 La\n0.559960 0.297628 0.112929 La\n0.561105 0.301308 0.615887 La\n0.559548 0.798649 0.113053 La\n0.558367 0.798350 0.612128 La\n0.448092 0.203235 0.389055 La\n0.448203 0.199958 0.886922 La\n0.444422 0.701490 0.383265 La\n0.447609 0.697216 0.886725 La\n0.946354 0.201397 0.384990 La\n0.943757 0.200978 0.888266 La\n0.945583 0.702797 0.387142 La\n0.946979 0.700457 0.886581 La\n0.306275 0.568814 0.109788 Sm\n0.808589 0.068375 0.111575 Sm\n0.695768 0.436160 0.891396 Sm\n0.060938 0.794447 0.109603 Sm\n0.007423 0.000826 0.002927 Co\n0.007691 0.000635 0.501198 Co\n0.008511 0.501188 0.003892 Co\n0.005049 0.498068 0.494844 Co\n0.509698 0.001897 0.005175 Co\n0.503516 0.997296 0.494144 Co\n0.509170 0.501720 0.004431 Co\n0.506540 0.500165 0.497862 Co\n0.256492 0.250945 0.999533 Co\n0.255370 0.247012 0.496564 Co\n0.259868 0.753877 0.005561 Co\n0.254546 0.747282 0.495708 Co\n0.760092 0.253360 0.006144 Co\n0.754672 0.247124 0.496331 Co\n0.760899 0.752957 0.003360 Co\n0.755579 0.749389 0.498333 Co\n0.106513 0.094558 0.247380 Co\n0.108570 0.099584 0.750171 Co\n0.103738 0.597173 0.248275 Co\n0.604023 0.096189 0.249692 Co\n0.607500 0.596904 0.248377 Co\n0.359599 0.903780 0.248417 Co\n0.862418 0.404290 0.249475 Co\n0.867491 0.900445 0.750508 Co\n0.127524 0.617140 0.750274 Ag\n0.621609 0.121573 0.750413 Ag\n0.624801 0.615388 0.751211 Ag\n0.370573 0.385519 0.249394 Ag\n0.377597 0.378042 0.750887 Ag\n0.368316 0.880223 0.750710 Ag\n0.872819 0.383185 0.750370 Ag\n0.870439 0.885507 0.248543 Ag\n0.123286 0.119437 0.482252 O\n0.118926 0.116327 0.982909 O\n0.120397 0.616842 0.475767 O\n0.123155 0.623338 0.993112 O\n0.621271 0.114926 0.476440 O\n0.625133 0.120686 0.991678 O\n0.623925 0.622093 0.481521 O\n0.624025 0.615642 0.986518 O\n0.143829 0.390839 0.023957 O\n0.135314 0.373577 0.507902 O\n0.137022 0.884194 0.020646 O\n0.139920 0.877841 0.517179 O\n0.641116 0.386548 0.022159 O\n0.639378 0.376554 0.515073 O\n0.646355 0.892769 0.028013 O\n0.635678 0.874696 0.510192 O\n0.367675 0.114232 0.477250 O\n0.373370 0.111299 0.982460 O\n0.367732 0.614873 0.474979 O\n0.375622 0.615882 0.992861 O\n0.869935 0.115001 0.479393 O\n0.873740 0.113886 0.990804 O\n0.870144 0.619125 0.482224 O\n0.871158 0.606428 0.981243 O\n0.389796 0.391654 0.020020 O\n0.384846 0.379184 0.512252 O\n0.394107 0.891373 0.024266 O\n0.382803 0.879751 0.509013 O\n0.894304 0.389481 0.022710 O\n0.883029 0.380476 0.509571 O\n0.895471 0.892969 0.025093 O\n0.885645 0.881534 0.515933 O\n0.091237 0.109632 0.139190 O\n0.079551 0.100833 0.634866 O\n0.093694 0.612349 0.141037 O\n0.077284 0.596398 0.619753 O\n0.596214 0.111403 0.143171 O\n0.578310 0.096461 0.620019 O\n0.589989 0.607561 0.138981 O\n0.573637 0.596303 0.619405 O\n0.458406 0.401970 0.376289 O\n0.463562 0.402732 0.879842 O\n0.442504 0.897085 0.360679 O\n0.463598 0.896736 0.878654 O\n0.942275 0.397435 0.362116 O\n0.960409 0.397254 0.878973 O\n0.957073 0.900377 0.375964 O\n0.950000 0.896367 0.865056 O\n0.332779 0.270960 0.123643 O\n0.327477 0.272520 0.621571 O\n0.330475 0.783291 0.136922 O\n0.335280 0.770312 0.622311 O\n0.834955 0.282896 0.138436 O\n0.827192 0.269543 0.621346 O\n0.843202 0.771799 0.123205 O\n0.837776 0.782190 0.636450 O\n0.196396 0.213877 0.358553 O\n0.196201 0.217411 0.865023 O\n0.194920 0.720135 0.356889 O\n0.206641 0.727066 0.880814 O\n0.695121 0.217627 0.359295 O\n0.708800 0.229738 0.880523 O\n0.699209 0.717114 0.359183 O\n0.705958 0.730965 0.882683 O\n0.414892 0.073270 0.250102 O\n0.389080 0.092269 0.750334 O\n0.418571 0.592723 0.244020 O\n0.393482 0.592518 0.750060 O\n0.918799 0.092907 0.245767 O\n0.916826 0.074248 0.749995 O\n0.915277 0.573344 0.249484 O\n0.889900 0.595783 0.750016 O\n0.140648 0.428754 0.250586 O\n0.142110 0.401594 0.749981 O\n0.166823 0.924906 0.243409 O\n0.136793 0.927948 0.750499 O\n0.673035 0.431143 0.250605 O\n0.644025 0.405514 0.755867 O\n0.640902 0.926883 0.249701 O\n0.679615 0.906957 0.750023 O\n",
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],
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},
{
"id": "mp-1099742",
"created_at": "2022-09-04T14:41:29.974491Z",
"structure_string": "Ba8 Sr24 Co12 Cu20 O80\n1.0\n0.038929 0.007000 11.140569\n11.110069 0.003471 0.036851\n-5.567669 16.107334 -5.580260\nBa Sr Co Cu O\n8 24 12 20 80\ndirect\n0.308580 0.057314 0.118741 Ba\n0.306780 0.557422 0.118009 Ba\n0.808354 0.060974 0.120124 Ba\n0.807785 0.555713 0.120315 Ba\n0.186525 0.943139 0.876483 Ba\n0.060322 0.811140 0.119016 Ba\n0.556233 0.310638 0.119333 Ba\n0.933897 0.687267 0.875379 Ba\n0.300211 0.057681 0.611916 Sr\n0.306308 0.554971 0.609632 Sr\n0.805188 0.056248 0.610200 Sr\n0.804126 0.556224 0.609228 Sr\n0.192661 0.444937 0.389908 Sr\n0.188204 0.439055 0.884975 Sr\n0.190055 0.947723 0.390333 Sr\n0.696769 0.440236 0.389539 Sr\n0.694851 0.439746 0.885209 Sr\n0.695403 0.948086 0.389486 Sr\n0.690283 0.941076 0.884415 Sr\n0.056812 0.312702 0.111055 Sr\n0.056106 0.308310 0.609750 Sr\n0.052171 0.806798 0.609197 Sr\n0.560915 0.303091 0.613010 Sr\n0.555612 0.805008 0.112869 Sr\n0.553754 0.798637 0.611129 Sr\n0.443389 0.191811 0.391414 Sr\n0.438428 0.189878 0.884470 Sr\n0.441652 0.693785 0.390970 Sr\n0.445522 0.693601 0.883599 Sr\n0.951669 0.199036 0.393370 Sr\n0.944547 0.198512 0.885709 Sr\n0.944354 0.702522 0.392597 Sr\n0.991288 0.001853 0.992437 Co\n0.994084 0.495519 0.990302 Co\n0.492879 0.996417 0.991943 Co\n0.499465 0.999386 0.501526 Co\n0.491947 0.491751 0.985411 Co\n0.497784 0.494695 0.496864 Co\n0.241768 0.740343 0.985935 Co\n0.249625 0.752236 0.501504 Co\n0.744460 0.246007 0.987235 Co\n0.753075 0.251486 0.501771 Co\n0.745068 0.746029 0.995337 Co\n0.749501 0.750847 0.497235 Co\n0.000477 0.004281 0.502060 Cu\n0.002020 0.502235 0.501035 Cu\n0.244755 0.248277 0.993049 Cu\n0.253388 0.251021 0.501998 Cu\n0.120813 0.110761 0.255697 Cu\n0.111481 0.103609 0.744386 Cu\n0.120514 0.604672 0.255472 Cu\n0.117722 0.592214 0.745014 Cu\n0.620348 0.101314 0.254008 Cu\n0.612557 0.098633 0.746813 Cu\n0.619839 0.612422 0.259174 Cu\n0.611156 0.598662 0.748543 Cu\n0.366243 0.397449 0.256143 Cu\n0.366058 0.397776 0.747896 Cu\n0.375928 0.899254 0.258767 Cu\n0.367402 0.897011 0.745754 Cu\n0.874535 0.403274 0.258763 Cu\n0.863684 0.392947 0.745272 Cu\n0.865246 0.898631 0.253028 Cu\n0.857844 0.905145 0.747016 Cu\n0.123757 0.126275 0.497917 O\n0.107721 0.119634 0.996347 O\n0.127506 0.633085 0.495707 O\n0.115485 0.618332 0.992440 O\n0.622192 0.119272 0.495157 O\n0.611416 0.108730 0.991389 O\n0.614380 0.612184 0.496021 O\n0.611681 0.612535 0.993680 O\n0.120465 0.373037 0.997842 O\n0.131331 0.378793 0.505214 O\n0.134058 0.864249 0.996660 O\n0.126984 0.878888 0.506453 O\n0.627389 0.360501 0.996442 O\n0.631513 0.367364 0.503467 O\n0.629966 0.862506 0.999392 O\n0.622935 0.872231 0.506231 O\n0.378410 0.115130 0.498266 O\n0.367798 0.122981 0.992597 O\n0.371647 0.618013 0.495414 O\n0.364964 0.631328 0.992674 O\n0.867107 0.131461 0.496479 O\n0.860866 0.131775 0.994329 O\n0.865199 0.629623 0.497914 O\n0.861551 0.628234 0.993485 O\n0.380665 0.383841 0.996315 O\n0.388728 0.380596 0.506333 O\n0.386682 0.878780 0.997029 O\n0.372046 0.871529 0.506380 O\n0.875186 0.379186 0.996832 O\n0.876595 0.381414 0.506729 O\n0.879587 0.886305 0.999017 O\n0.873790 0.883105 0.505601 O\n0.071934 0.093616 0.143701 O\n0.066200 0.089709 0.633656 O\n0.070531 0.578879 0.143376 O\n0.079735 0.588683 0.635946 O\n0.570638 0.075802 0.140902 O\n0.576824 0.083001 0.636190 O\n0.574573 0.594541 0.149022 O\n0.578457 0.582302 0.638922 O\n0.438128 0.407558 0.366594 O\n0.441563 0.412570 0.860521 O\n0.440485 0.910470 0.369330 O\n0.437627 0.912255 0.857794 O\n0.941317 0.415934 0.369393 O\n0.934844 0.415606 0.857661 O\n0.934066 0.914020 0.363910 O\n0.925386 0.928791 0.861492 O\n0.318422 0.313047 0.143972 O\n0.326190 0.304929 0.636623 O\n0.336127 0.813688 0.147941 O\n0.329185 0.797822 0.636397 O\n0.833783 0.314893 0.148019 O\n0.815669 0.296561 0.634503 O\n0.818764 0.809053 0.139396 O\n0.822699 0.803048 0.637813 O\n0.190346 0.202252 0.367266 O\n0.182452 0.194092 0.856559 O\n0.194770 0.704668 0.364942 O\n0.189702 0.685691 0.858095 O\n0.697396 0.200848 0.362765 O\n0.688483 0.194956 0.859042 O\n0.689471 0.707585 0.370951 O\n0.675371 0.695673 0.861200 O\n0.472354 0.046425 0.264180 O\n0.453977 0.052304 0.747853 O\n0.472445 0.538360 0.262733 O\n0.450614 0.548609 0.746622 O\n0.974122 0.039688 0.262055 O\n0.955193 0.050288 0.748398 O\n0.972057 0.550523 0.265773 O\n0.958065 0.528959 0.735520 O\n0.208591 0.452855 0.253249 O\n0.204416 0.438845 0.747827 O\n0.225762 0.973079 0.261298 O\n0.208950 0.960940 0.736131 O\n0.723630 0.471614 0.261672 O\n0.707867 0.453216 0.751024 O\n0.706595 0.947784 0.250973 O\n0.696201 0.943623 0.746277 O\n",
"nsites": 144,
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"elements": [
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"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.3785939783534795,
"density_atomic": 0.07220691545247951,
"volume": 1994.268818957772,
"volume_molar": 8.340116347946292,
"formula_full": "Ba8 Sr24 Co12 Cu20 O80",
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"updated_at": "2021-11-28T01:35:25.588000Z",
"spacegroup": 1
},
{
"id": "mp-1076545",
"created_at": "2022-09-04T14:39:23.916680Z",
"structure_string": "K8 Na24 V20 Mo12 O80\n1.0\n0.002526 0.063228 11.270531\n11.594628 -0.016828 0.002453\n-5.820729 14.698754 -5.549087\nK Na V Mo O\n8 24 20 12 80\ndirect\n0.306901 0.070033 0.117026 K\n0.307736 0.570200 0.117072 K\n0.806370 0.070766 0.117199 K\n0.805659 0.570109 0.116693 K\n0.185663 0.926269 0.878198 K\n0.055323 0.796598 0.117057 K\n0.557758 0.296998 0.116183 K\n0.557628 0.796637 0.116921 K\n0.298601 0.073769 0.607295 Na\n0.298543 0.565768 0.608070 Na\n0.807617 0.065294 0.606840 Na\n0.812584 0.573292 0.606946 Na\n0.194039 0.428811 0.395347 Na\n0.195542 0.428464 0.887902 Na\n0.194108 0.937381 0.396284 Na\n0.709694 0.437930 0.398489 Na\n0.694935 0.428334 0.887961 Na\n0.704428 0.930524 0.398304 Na\n0.696635 0.929393 0.888260 Na\n0.054849 0.291437 0.107516 Na\n0.060119 0.287736 0.605122 Na\n0.048760 0.786425 0.604935 Na\n0.550223 0.286418 0.607800 Na\n0.559599 0.788816 0.607383 Na\n0.444234 0.210182 0.397533 Na\n0.445762 0.208990 0.888326 Na\n0.455330 0.713301 0.397622 Na\n0.444183 0.708938 0.888222 Na\n0.957018 0.216831 0.398765 Na\n0.946504 0.208831 0.888834 Na\n0.943235 0.715096 0.397203 Na\n0.945818 0.709065 0.888408 Na\n0.008640 0.998031 0.500218 V\n0.006352 0.499216 0.501153 V\n0.252381 0.251124 0.501487 V\n0.761333 0.750912 0.501053 V\n0.112157 0.095547 0.257913 V\n0.099635 0.087028 0.743141 V\n0.108559 0.586718 0.255365 V\n0.101161 0.579512 0.745278 V\n0.611819 0.091047 0.258106 V\n0.603885 0.087101 0.747966 V\n0.611550 0.590130 0.258200 V\n0.600553 0.584063 0.747085 V\n0.356300 0.415280 0.256191 V\n0.350716 0.410966 0.746159 V\n0.360499 0.917063 0.257297 V\n0.353470 0.913242 0.743615 V\n0.863756 0.416292 0.257798 V\n0.851021 0.411760 0.747130 V\n0.862988 0.917412 0.258145 V\n0.849498 0.912230 0.746711 V\n0.000282 0.998903 0.996792 Mo\n0.000426 0.496237 0.994658 Mo\n0.499854 0.996455 0.993493 Mo\n0.507813 0.000544 0.500740 Mo\n0.500299 0.496106 0.993349 Mo\n0.505621 0.500246 0.500247 Mo\n0.250593 0.248607 0.995094 Mo\n0.250396 0.746607 0.994935 Mo\n0.253809 0.751105 0.499959 Mo\n0.752286 0.248062 0.995378 Mo\n0.761394 0.251908 0.501060 Mo\n0.750012 0.747108 0.993607 Mo\n0.113328 0.110710 0.489114 O\n0.118013 0.122528 0.986945 O\n0.134405 0.626721 0.489895 O\n0.118669 0.613453 0.980085 O\n0.623440 0.117686 0.485523 O\n0.618288 0.113315 0.977720 O\n0.623068 0.608163 0.489902 O\n0.617688 0.614261 0.977939 O\n0.130756 0.377654 0.007981 O\n0.138757 0.380129 0.511739 O\n0.129301 0.876506 0.007532 O\n0.141047 0.882789 0.516272 O\n0.630359 0.376161 0.003117 O\n0.642349 0.374544 0.513581 O\n0.628722 0.875558 0.002056 O\n0.638278 0.878712 0.512529 O\n0.371893 0.116739 0.490149 O\n0.370644 0.117491 0.981809 O\n0.375773 0.615539 0.482833 O\n0.368776 0.613900 0.979958 O\n0.867123 0.125681 0.487244 O\n0.870019 0.117002 0.981326 O\n0.879016 0.623053 0.490329 O\n0.867210 0.613032 0.978068 O\n0.379312 0.377229 0.002965 O\n0.395666 0.389608 0.513459 O\n0.381406 0.876592 0.005357 O\n0.384166 0.873943 0.512289 O\n0.885191 0.377521 0.008768 O\n0.888060 0.384508 0.516237 O\n0.879645 0.878493 0.005144 O\n0.895372 0.894451 0.511352 O\n0.074387 0.098821 0.145641 O\n0.074908 0.106214 0.639415 O\n0.074248 0.588262 0.144537 O\n0.084230 0.602584 0.643792 O\n0.575583 0.085431 0.144721 O\n0.584492 0.104627 0.643729 O\n0.573842 0.585161 0.144156 O\n0.578999 0.600617 0.641005 O\n0.441716 0.392165 0.359517 O\n0.436067 0.393497 0.850442 O\n0.441967 0.889148 0.357198 O\n0.430785 0.896641 0.849128 O\n0.945536 0.392478 0.358235 O\n0.935008 0.393802 0.851107 O\n0.946827 0.893636 0.359436 O\n0.930907 0.895996 0.852447 O\n0.327201 0.307938 0.144240 O\n0.329311 0.291560 0.640295 O\n0.324818 0.807829 0.144144 O\n0.336278 0.787872 0.639561 O\n0.829075 0.307831 0.143632 O\n0.830269 0.289632 0.641220 O\n0.823698 0.808620 0.143832 O\n0.829298 0.792740 0.641148 O\n0.197829 0.215721 0.361563 O\n0.183617 0.203753 0.851307 O\n0.194255 0.712813 0.359097 O\n0.186954 0.695556 0.852150 O\n0.696766 0.218546 0.360420 O\n0.689213 0.207782 0.852208 O\n0.696130 0.714196 0.360161 O\n0.686055 0.706028 0.850394 O\n0.455232 0.058032 0.267383 O\n0.437638 0.054769 0.746210 O\n0.453023 0.554813 0.267213 O\n0.436014 0.552923 0.747262 O\n0.955708 0.058161 0.266915 O\n0.937373 0.051226 0.747329 O\n0.953425 0.560503 0.267564 O\n0.934637 0.551119 0.746674 O\n0.192005 0.446441 0.256657 O\n0.185016 0.438781 0.745932 O\n0.203466 0.961763 0.265182 O\n0.187320 0.946878 0.733459 O\n0.705233 0.458853 0.266066 O\n0.685271 0.443961 0.746885 O\n0.705785 0.960862 0.267949 O\n0.684387 0.944546 0.747187 O\n",
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"elements": [
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"V",
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"O"
],
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"volume_molar": 8.045251555434865,
"formula_full": "K8 Na24 V20 Mo12 O80",
"formula_reduced": "K2Na6V5Mo3O20",
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"energy": -1063.01915676,
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"updated_at": "2021-11-28T01:34:28.675000Z",
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},
{
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"updated_at": "2021-11-28T01:34:38.588000Z",
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},
{
"id": "mp-1203978",
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"elements": [
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"formula_full": "Sb12 Se24 N12 Cl96",
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{
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"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
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"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
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"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-557024",
"created_at": "2022-09-04T14:39:09.311736Z",
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],
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"updated_at": "2021-11-28T01:34:39.487000Z",
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}
]
}