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{
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{
"id": "mp-693682",
"created_at": "2022-09-04T14:43:17.448671Z",
"structure_string": "Na25 Zr11 Sc5 Si12 P12 O96\n1.0\n-9.119735 0.000000 0.000000\n-4.508828 -7.933961 0.000000\n-4.472942 -2.388113 30.758348\nNa Zr Sc Si P O\n25 11 5 12 12 96\ndirect\n0.302226 0.179827 0.076901 Na\n0.609355 0.162728 0.123207 Na\n0.580640 0.794167 0.187932 Na\n0.543615 0.719101 0.461175 Na\n0.826164 0.395117 0.370665 Na\n0.995880 0.499463 0.004725 Na\n0.963829 0.806305 0.047693 Na\n0.921458 0.705769 0.316015 Na\n0.943839 0.087757 0.170864 Na\n0.819154 0.039464 0.442278 Na\n0.792987 0.968401 0.711510 Na\n0.077865 0.644991 0.621879 Na\n0.271621 0.711160 0.248239 Na\n0.203663 0.054484 0.296293 Na\n0.181113 0.953540 0.565626 Na\n0.189646 0.336491 0.422256 Na\n0.070418 0.288266 0.692411 Na\n0.058081 0.170022 0.951872 Na\n0.329384 0.894217 0.875164 Na\n0.456451 0.271863 0.539804 Na\n0.432178 0.202547 0.815984 Na\n0.440563 0.587226 0.671990 Na\n0.329074 0.547427 0.941214 Na\n0.706137 0.521514 0.790287 Na\n0.680795 0.840141 0.922892 Na\n0.298127 0.774811 0.138232 Zr\n0.657574 0.172025 0.012876 Zr\n0.545261 0.036066 0.388449 Zr\n0.576531 0.091611 0.235052 Zr\n0.906917 0.419276 0.262234 Zr\n0.793982 0.284963 0.639566 Zr\n0.835006 0.334090 0.487101 Zr\n0.154629 0.666525 0.512825 Zr\n0.045793 0.534254 0.889733 Zr\n0.085128 0.583822 0.737177 Zr\n0.404575 0.916258 0.763175 Zr\n0.958827 0.458524 0.112028 Sc\n0.222422 0.702430 0.360508 Sc\n0.474182 0.950364 0.610035 Sc\n0.340868 0.827295 0.986908 Sc\n0.724358 0.198074 0.861024 Sc\n0.308619 0.517208 0.058883 Si\n0.232527 0.141555 0.186529 Si\n0.651506 0.432017 0.184490 Si\n0.559048 0.770440 0.309737 Si\n0.482531 0.398570 0.436811 Si\n0.903986 0.681140 0.432186 Si\n0.813578 0.020959 0.561228 Si\n0.732177 0.648320 0.687058 Si\n0.154371 0.930404 0.682438 Si\n0.063791 0.269819 0.811535 Si\n0.982828 0.891003 0.938721 Si\n0.398289 0.182612 0.934127 Si\n0.604404 0.814557 0.063370 P\n0.019366 0.105143 0.062261 P\n0.939331 0.726713 0.189603 P\n0.852933 0.065193 0.313859 P\n0.263037 0.359286 0.313287 P\n0.186669 0.974202 0.437483 P\n0.099391 0.317757 0.565853 P\n0.512172 0.606039 0.563617 P\n0.435540 0.223336 0.687605 P\n0.349208 0.568002 0.815831 P\n0.762776 0.854735 0.814043 P\n0.689909 0.474290 0.937319 P\n0.131924 0.021116 0.021334 O\n0.150090 0.262950 0.143854 O\n0.135917 0.499917 0.067580 O\n0.293802 0.632975 0.013184 O\n0.381246 0.267743 0.273570 O\n0.473965 0.325724 0.059748 O\n0.321317 0.615638 0.097689 O\n0.243131 0.955280 0.186007 O\n0.398824 0.531006 0.396167 O\n0.466423 0.602824 0.181599 O\n0.637006 0.259054 0.195796 O\n0.382595 0.763332 0.317606 O\n0.517409 0.801668 0.026829 O\n0.843101 0.115595 0.062972 O\n0.490309 0.833308 0.107536 O\n0.780298 0.399282 0.141229 O\n0.427799 0.107823 0.187845 O\n0.730503 0.466502 0.224273 O\n0.545907 0.887991 0.263800 O\n0.615174 0.982777 0.056089 O\n0.629512 0.521664 0.522236 O\n0.784992 0.665462 0.066494 O\n0.735759 0.587905 0.309010 O\n0.580567 0.868041 0.347288 O\n0.008996 0.279059 0.062347 O\n0.497190 0.213867 0.432828 O\n0.908395 0.647422 0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 O\n0.276639 0.894049 0.637676 O\n0.923999 0.621359 0.689725 O\n0.239124 0.965267 0.720635 O\n0.347590 0.993240 0.425013 O\n0.045915 0.386344 0.764684 O\n0.123964 0.476312 0.554974 O\n0.272354 0.158687 0.568709 O\n0.239577 0.087673 0.808374 O\n0.340146 0.250365 0.355211 O\n0.097542 0.363025 0.847765 O\n0.489613 0.783902 0.562776 O\n0.993713 0.705004 0.937448 O\n0.390384 0.152474 0.653168 O\n0.286821 0.405405 0.694804 O\n0.207399 0.352804 0.933878 O\n0.362628 0.473244 0.481849 O\n0.375290 0.014943 0.945716 O\n0.468146 0.108540 0.731089 O\n0.259641 0.550021 0.779620 O\n0.588232 0.865451 0.811638 O\n0.236644 0.592450 0.859413 O\n0.516275 0.160097 0.888581 O\n0.171847 0.869542 0.939522 O\n0.487102 0.214779 0.972341 O\n0.597719 0.240890 0.674843 O\n0.372719 0.726505 0.804928 O\n0.522521 0.408787 0.818577 O\n0.590609 0.489945 0.604205 O\n0.738670 0.033460 0.813623 O\n0.654741 0.400027 0.901334 O\n0.540106 0.652979 0.943707 O\n0.612893 0.723142 0.732077 O\n0.721204 0.353675 0.979904 O\n0.854171 0.489616 0.927445 O\n0.841447 0.738977 0.854801 O\n0.862388 0.971113 0.983633 O\n",
"nsites": 161,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Sc",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 3.020061823655148,
"density_atomic": 0.07234201304664298,
"volume": 2225.5393957062574,
"volume_molar": 8.324541309235045,
"formula_full": "Na25 Zr11 Sc5 Si12 P12 O96",
"formula_reduced": "Na25Zr11Sc5Si12(PO8)12",
"formula_anonymous": "A5B11C12D12E25F96",
"energy": -1262.41903355,
"energy_per_atom": -7.841112009627329,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.46703355,
"band_gap": 3.9101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.662000Z",
"spacegroup": 1
},
{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 0.637927 Al\n0.085942 0.876162 0.501421 Al\n0.738756 0.765940 0.137400 Al\n0.914014 0.875646 0.000776 Al\n0.738744 0.734059 0.362589 Al\n0.914003 0.624350 0.499220 Al\n0.755937 0.476352 0.863886 Si\n0.431169 0.493002 0.861636 Si\n0.755927 0.023645 0.636111 Si\n0.431161 0.006994 0.638357 Si\n0.244377 0.025667 0.136391 Si\n0.570128 0.008895 0.138031 Si\n0.244368 0.474331 0.363604 Si\n0.570122 0.491099 0.361957 Si\n0.929321 0.230524 0.863466 Si\n0.929313 0.269473 0.636530 Si\n0.070550 0.269675 0.137648 Si\n0.070537 0.230321 0.362350 Si\n0.755635 0.974330 0.863602 Si\n0.429881 0.991098 0.861957 Si\n0.755629 0.525668 0.636391 Si\n0.429877 0.508897 0.638031 Si\n0.244079 0.523644 0.136110 Si\n0.568845 0.506992 0.138357 Si\n0.244067 0.976355 0.363886 Si\n0.568833 0.993004 0.361636 Si\n0.929465 0.730320 0.862348 Si\n0.929456 0.769677 0.637648 Si\n0.070694 0.769471 0.136529 Si\n0.070683 0.730526 0.363466 Si\n0.146530 0.436600 0.933465 H\n0.146513 0.063381 0.566545 H\n0.854470 0.061310 0.068025 H\n0.854467 0.438698 0.431965 H\n0.658618 0.180543 0.946500 H\n0.658613 0.319447 0.553499 H\n0.342734 0.319080 0.054451 H\n0.342732 0.180910 0.445548 H\n0.145539 0.938689 0.931966 H\n0.145530 0.561310 0.568025 H\n0.853500 0.563379 0.066554 H\n0.853477 0.936610 0.433464 H\n0.657289 0.680910 0.945548 H\n0.657267 0.819088 0.554452 H\n0.341404 0.819437 0.053499 H\n0.341392 0.680552 0.446491 H\n0.392460 0.135453 0.828268 O\n0.301561 0.397304 0.841009 O\n0.593542 0.452427 0.830835 O\n0.057084 0.477695 0.948699 O\n0.751275 0.450116 0.945333 O\n0.448505 0.483895 0.944475 O\n0.392459 0.364542 0.671721 O\n0.301550 0.102694 0.658981 O\n0.593531 0.047570 0.669161 O\n0.057072 0.022297 0.551301 O\n0.751265 0.049876 0.554663 O\n0.448496 0.016097 0.555518 O\n0.602940 0.361725 0.173101 O\n0.699501 0.104676 0.158922 O\n0.407257 0.049739 0.169776 O\n0.943019 0.021075 0.051314 O\n0.249606 0.051551 0.054950 O\n0.551903 0.017050 0.055258 O\n0.602931 0.138272 0.326895 O\n0.699494 0.395317 0.341067 O\n0.407246 0.450255 0.330217 O\n0.943014 0.478927 0.448678 O\n0.249599 0.448447 0.445045 O\n0.551906 0.482943 0.444731 O\n0.866285 0.373500 0.831136 O\n0.806903 0.124048 0.840534 O\n0.085301 0.207287 0.827996 O\n0.565905 0.227904 0.949620 O\n0.250196 0.191842 0.949876 O\n0.939976 0.230404 0.945584 O\n0.866274 0.126500 0.668861 O\n0.806899 0.375951 0.659463 O\n0.085299 0.292706 0.671997 O\n0.565896 0.272092 0.550376 O\n0.250191 0.308156 0.550116 O\n0.939965 0.269594 0.554412 O\n0.131035 0.125648 0.169216 O\n0.195429 0.373968 0.160543 O\n0.914568 0.296144 0.172579 O\n0.435432 0.272279 0.050188 O\n0.749505 0.310303 0.050736 O\n0.058948 0.269779 0.055410 O\n0.131021 0.374350 0.330783 O\n0.195420 0.126031 0.339457 O\n0.914559 0.203849 0.327417 O\n0.435428 0.227716 0.449804 O\n0.749498 0.189697 0.449262 O\n0.058936 0.230217 0.444588 O\n0.397074 0.638273 0.826896 O\n0.300508 0.895315 0.841068 O\n0.592757 0.950253 0.830215 O\n0.056991 0.978919 0.948678 O\n0.750403 0.948444 0.945043 O\n0.448102 0.982942 0.944730 O\n0.397066 0.861726 0.673101 O\n0.300501 0.604676 0.658922 O\n0.592749 0.549741 0.669774 O\n0.056980 0.521074 0.551320 O\n0.750400 0.551554 0.554950 O\n0.448098 0.517057 0.555257 O\n0.607550 0.864540 0.171720 O\n0.698456 0.602693 0.158980 O\n0.406475 0.547565 0.169162 O\n0.942938 0.522298 0.051301 O\n0.248744 0.549875 0.054663 O\n0.551513 0.516096 0.055517 O\n0.607542 0.635455 0.328269 O\n0.698441 0.897304 0.341009 O\n0.406461 0.952428 0.330834 O\n0.942926 0.977701 0.448698 O\n0.248732 0.950117 0.445333 O\n0.551499 0.983901 0.444475 O\n0.868984 0.874350 0.830782 O\n0.804580 0.626030 0.839456 O\n0.085444 0.703848 0.827416 O\n0.564589 0.727711 0.949803 O\n0.250512 0.689689 0.949261 O\n0.941071 0.730211 0.944586 O\n0.868972 0.625649 0.669214 O\n0.804578 0.873970 0.660543 O\n0.085441 0.796145 0.672576 O\n0.564571 0.772281 0.550188 O\n0.250501 0.810301 0.550733 O\n0.941055 0.769782 0.555409 O\n0.133735 0.626499 0.168861 O\n0.193107 0.875950 0.159459 O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
"volume_molar": 6.718747276102277,
"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
"energy_per_atom": -7.514643557261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.50811762,
"band_gap": 4.8271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-1076878",
"created_at": "2022-09-04T14:42:03.847013Z",
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"updated_at": "2021-11-28T01:35:35.588000Z",
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},
{
"id": "mp-1076889",
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{
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{
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{
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},
{
"id": "mp-1198885",
"created_at": "2022-09-04T14:47:08.591480Z",
"structure_string": "Sb16 P8 H24 C32 F160\n1.0\n14.164034 -0.000000 0.000000\n0.000000 14.547527 0.000000\n0.000000 0.000000 18.679194\nSb P H C F\n16 8 24 32 160\ndirect\n0.384308 0.481395 0.121835 Sb\n0.884308 0.018605 0.878165 Sb\n0.615692 0.981395 0.378165 Sb\n0.115692 0.518605 0.621835 Sb\n0.615692 0.518605 0.878165 Sb\n0.115692 0.981395 0.121835 Sb\n0.384308 0.018605 0.621835 Sb\n0.884308 0.481395 0.378165 Sb\n0.098903 0.523114 0.130193 Sb\n0.598903 0.976886 0.869807 Sb\n0.901097 0.023114 0.369807 Sb\n0.401097 0.476886 0.630193 Sb\n0.901097 0.476886 0.869807 Sb\n0.401097 0.023114 0.130193 Sb\n0.098903 0.976886 0.630193 Sb\n0.598903 0.523114 0.369807 Sb\n0.246903 0.209051 0.874400 P\n0.746903 0.290949 0.125600 P\n0.753097 0.709051 0.625600 P\n0.253097 0.790949 0.374400 P\n0.753097 0.790949 0.125600 P\n0.253097 0.709051 0.874400 P\n0.246903 0.290949 0.374400 P\n0.746903 0.209051 0.625600 P\n0.174664 0.063692 0.881072 H\n0.674664 0.436308 0.118928 H\n0.825336 0.563692 0.618928 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"elements": [
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],
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"updated_at": "2021-11-28T01:37:55.675000Z",
"spacegroup": 61
},
{
"id": "mp-1099885",
"created_at": "2022-09-04T14:41:07.095013Z",
"structure_string": "La24 Sm8 V16 Cr16 O80\n1.0\n0.005668 -0.010026 10.962885\n11.231468 -0.007949 0.005699\n-5.630734 16.100963 -5.498346\nLa Sm V Cr O\n24 8 16 16 80\ndirect\n0.312967 0.059139 0.622114 La\n0.310392 0.559627 0.622574 La\n0.810716 0.060048 0.622748 La\n0.813581 0.559911 0.624451 La\n0.189917 0.439226 0.378007 La\n0.182891 0.443039 0.876240 La\n0.187757 0.939668 0.375685 La\n0.689676 0.440589 0.378119 La\n0.689789 0.939789 0.378166 La\n0.686626 0.941489 0.876673 La\n0.058743 0.317064 0.124775 La\n0.061541 0.311615 0.621439 La\n0.060610 0.816364 0.624741 La\n0.559693 0.314889 0.124204 La\n0.560259 0.315937 0.624387 La\n0.556586 0.817071 0.124352 La\n0.561494 0.812618 0.622412 La\n0.438270 0.185872 0.375955 La\n0.436300 0.185436 0.876392 La\n0.435879 0.684080 0.374700 La\n0.435027 0.683287 0.876294 La\n0.935673 0.184506 0.375016 La\n0.936895 0.183167 0.875798 La\n0.937223 0.684719 0.374890 La\n0.301115 0.058242 0.122889 Sm\n0.303532 0.558036 0.121610 Sm\n0.803658 0.057822 0.120987 Sm\n0.804009 0.559161 0.122399 Sm\n0.188997 0.941098 0.879519 Sm\n0.689072 0.441256 0.879927 Sm\n0.056855 0.813587 0.122388 Sm\n0.934288 0.686037 0.877831 Sm\n0.114273 0.132493 0.247927 V\n0.119473 0.133367 0.751292 V\n0.116255 0.634641 0.248144 V\n0.117024 0.636462 0.751443 V\n0.614806 0.133580 0.248915 V\n0.618822 0.135099 0.750905 V\n0.615777 0.634046 0.248621 V\n0.619546 0.633409 0.751830 V\n0.367714 0.365630 0.248402 V\n0.368236 0.366703 0.750765 V\n0.364954 0.864468 0.248161 V\n0.367065 0.865478 0.750936 V\n0.867284 0.365776 0.248679 V\n0.866333 0.366628 0.751593 V\n0.866996 0.865584 0.247647 V\n0.870421 0.865345 0.751553 V\n0.003433 0.999326 0.001255 Cr\n0.001834 0.999536 0.499749 Cr\n0.001175 0.501646 0.000346 Cr\n0.001206 0.500517 0.499608 Cr\n0.501506 0.000249 0.000832 Cr\n0.501055 0.999880 0.499393 Cr\n0.503336 0.500838 0.000751 Cr\n0.502065 0.500185 0.500120 Cr\n0.251914 0.249598 0.000450 Cr\n0.250966 0.249137 0.499113 Cr\n0.250607 0.751239 0.001077 Cr\n0.250868 0.749853 0.499670 Cr\n0.752509 0.251039 0.001034 Cr\n0.751151 0.250610 0.500307 Cr\n0.754383 0.749434 0.000398 Cr\n0.751326 0.749872 0.499774 Cr\n0.112620 0.112600 0.473613 O\n0.114354 0.107606 0.970074 O\n0.112932 0.611965 0.472960 O\n0.107336 0.614535 0.968975 O\n0.612838 0.112838 0.473717 O\n0.612333 0.112418 0.972193 O\n0.612762 0.613670 0.474285 O\n0.615321 0.609697 0.970498 O\n0.140409 0.388603 0.028936 O\n0.138753 0.387156 0.525300 O\n0.139938 0.887063 0.032982 O\n0.139062 0.886879 0.526286 O\n0.641267 0.388315 0.029626 O\n0.639635 0.388097 0.526952 O\n0.640661 0.886372 0.028110 O\n0.639537 0.887835 0.526124 O\n0.362386 0.110281 0.472771 O\n0.360893 0.108124 0.971050 O\n0.363697 0.611651 0.474030 O\n0.363030 0.611266 0.973597 O\n0.864315 0.112556 0.474875 O\n0.863906 0.110229 0.973182 O\n0.863451 0.611956 0.473102 O\n0.861389 0.608120 0.968633 O\n0.389261 0.395142 0.030951 O\n0.388283 0.388204 0.524372 O\n0.386728 0.897289 0.031814 O\n0.389067 0.888171 0.525250 O\n0.888025 0.397899 0.031971 O\n0.888416 0.389829 0.525525 O\n0.892241 0.894654 0.033245 O\n0.888322 0.889042 0.525268 O\n0.078677 0.106904 0.122254 O\n0.067403 0.101445 0.622894 O\n0.079117 0.608739 0.121515 O\n0.064425 0.604055 0.622615 O\n0.580465 0.103257 0.122507 O\n0.564487 0.103846 0.622310 O\n0.580877 0.606097 0.122404 O\n0.566645 0.601714 0.623299 O\n0.444000 0.397760 0.377003 O\n0.453007 0.396843 0.878237 O\n0.442568 0.896382 0.376571 O\n0.444208 0.894141 0.878775 O\n0.942930 0.396684 0.376890 O\n0.943412 0.393212 0.878906 O\n0.942486 0.897402 0.376484 O\n0.952575 0.891292 0.879228 O\n0.318368 0.261444 0.121504 O\n0.316542 0.270200 0.622082 O\n0.318200 0.760987 0.121538 O\n0.316690 0.770169 0.622484 O\n0.818612 0.262066 0.121900 O\n0.817491 0.271761 0.623183 O\n0.828147 0.761451 0.121470 O\n0.816864 0.769520 0.622534 O\n0.192456 0.227332 0.376288 O\n0.196247 0.235092 0.878645 O\n0.191956 0.729964 0.376936 O\n0.198359 0.737157 0.879359 O\n0.692283 0.229464 0.377384 O\n0.697739 0.235986 0.879010 O\n0.692082 0.729006 0.377068 O\n0.706599 0.734323 0.878475 O\n0.443321 0.037171 0.244101 O\n0.451318 0.037380 0.750222 O\n0.444719 0.537386 0.243035 O\n0.449933 0.538272 0.748860 O\n0.942549 0.039074 0.243733 O\n0.951205 0.036469 0.748452 O\n0.945312 0.537361 0.243318 O\n0.950567 0.543147 0.756248 O\n0.201663 0.463477 0.251521 O\n0.200176 0.462782 0.749688 O\n0.193383 0.956310 0.244923 O\n0.201766 0.961899 0.756640 O\n0.700792 0.462805 0.251244 O\n0.699189 0.460351 0.755964 O\n0.699829 0.961979 0.251165 O\n0.702850 0.962326 0.750498 O\n",
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"elements": [
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"V",
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],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.254971822751946,
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"formula_full": "La24 Sm8 V16 Cr16 O80",
"formula_reduced": "La3SmV2Cr2O10",
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"energy": -1264.81451306,
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"updated_at": "2021-11-28T01:35:13.498000Z",
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},
{
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"created_at": "2022-09-04T14:47:27.266925Z",
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"elements": [
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"updated_at": "2021-11-28T01:38:10.143000Z",
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},
{
"id": "mp-698366",
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},
{
"id": "mp-1076664",
"created_at": "2022-09-04T14:45:27.946948Z",
"structure_string": "La28 Sm4 Ti4 V28 O80\n1.0\n-0.015217 -0.016179 11.041116\n11.469771 -0.018714 -0.015321\n-5.751947 16.190655 -5.534796\nLa Sm Ti V O\n28 4 4 28 80\ndirect\n0.312026 0.065545 0.119041 La\n0.314126 0.052058 0.614980 La\n0.311181 0.564299 0.618888 La\n0.809149 0.059176 0.625489 La\n0.800656 0.560929 0.115283 La\n0.815925 0.559769 0.620627 La\n0.199587 0.440946 0.386887 La\n0.186244 0.434379 0.877096 La\n0.191469 0.940748 0.379371 La\n0.192484 0.939144 0.875967 La\n0.693687 0.436907 0.385537 La\n0.704993 0.946571 0.388334 La\n0.693040 0.934473 0.879113 La\n0.064561 0.305578 0.114571 La\n0.052897 0.308863 0.623302 La\n0.063857 0.810469 0.623226 La\n0.553293 0.308736 0.117832 La\n0.567006 0.306381 0.614158 La\n0.560345 0.807795 0.115229 La\n0.566213 0.802586 0.620697 La\n0.448752 0.197088 0.379893 La\n0.453263 0.199626 0.886471 La\n0.445987 0.696401 0.387661 La\n0.430753 0.688009 0.879554 La\n0.945183 0.195510 0.380693 La\n0.930572 0.186444 0.874899 La\n0.948640 0.697878 0.389388 La\n0.946791 0.682008 0.876120 La\n0.310119 0.560415 0.106198 Sm\n0.816235 0.066359 0.116382 Sm\n0.696782 0.441399 0.886442 Sm\n0.057152 0.798879 0.111905 Sm\n0.003847 0.996877 0.000238 Ti\n0.003094 0.499370 0.000526 Ti\n0.505557 0.000934 0.000332 Ti\n0.754169 0.752128 0.000591 Ti\n0.006188 0.001448 0.501760 V\n0.005537 0.498037 0.499109 V\n0.502366 0.998270 0.496420 V\n0.506154 0.500043 0.998971 V\n0.503985 0.500394 0.499913 V\n0.252094 0.248464 0.997394 V\n0.252985 0.247656 0.500269 V\n0.253844 0.753446 0.003097 V\n0.254823 0.749737 0.498678 V\n0.759706 0.249346 0.002870 V\n0.754064 0.249312 0.499758 V\n0.754302 0.750385 0.499590 V\n0.123062 0.115323 0.248600 V\n0.104316 0.125464 0.750025 V\n0.098885 0.617656 0.247494 V\n0.115495 0.625665 0.750292 V\n0.624263 0.120721 0.246790 V\n0.625609 0.122052 0.749676 V\n0.601006 0.611912 0.252535 V\n0.621292 0.625085 0.753785 V\n0.355485 0.387904 0.249196 V\n0.372149 0.388502 0.745277 V\n0.366466 0.893534 0.250367 V\n0.371002 0.880163 0.752000 V\n0.850925 0.384470 0.248026 V\n0.862830 0.359937 0.752432 V\n0.872853 0.883927 0.249595 V\n0.867745 0.860819 0.753164 V\n0.118731 0.110506 0.471317 O\n0.112318 0.105004 0.975275 O\n0.119903 0.613090 0.472276 O\n0.114390 0.614912 0.983212 O\n0.615599 0.116799 0.472186 O\n0.617927 0.107449 0.976017 O\n0.616874 0.616396 0.472567 O\n0.622161 0.620095 0.978345 O\n0.133458 0.388436 0.014145 O\n0.144205 0.381120 0.532138 O\n0.137997 0.892642 0.033082 O\n0.137420 0.876452 0.518886 O\n0.643226 0.385081 0.033012 O\n0.641993 0.383081 0.522002 O\n0.641576 0.887596 0.017193 O\n0.640834 0.881730 0.524958 O\n0.360470 0.112038 0.466038 O\n0.376406 0.113621 0.985909 O\n0.366728 0.617255 0.476849 O\n0.357263 0.604557 0.967165 O\n0.870444 0.121092 0.478475 O\n0.867659 0.102640 0.975508 O\n0.863989 0.614430 0.472242 O\n0.871847 0.618461 0.989273 O\n0.391695 0.393235 0.030487 O\n0.386330 0.382804 0.522345 O\n0.394175 0.892502 0.023686 O\n0.391175 0.882332 0.523750 O\n0.894066 0.397779 0.027980 O\n0.888917 0.386483 0.526883 O\n0.892347 0.888414 0.027533 O\n0.890324 0.888133 0.528966 O\n0.054930 0.101243 0.121825 O\n0.091884 0.107117 0.631110 O\n0.085906 0.602773 0.126246 O\n0.067295 0.607430 0.626321 O\n0.580445 0.094118 0.120703 O\n0.565671 0.105708 0.626122 O\n0.569958 0.611292 0.132012 O\n0.568007 0.601587 0.628565 O\n0.439610 0.398839 0.370667 O\n0.470949 0.394361 0.867242 O\n0.445482 0.890422 0.365277 O\n0.436485 0.901359 0.879008 O\n0.948518 0.393576 0.368561 O\n0.927902 0.411592 0.882041 O\n0.930273 0.896556 0.369818 O\n0.939505 0.893037 0.881894 O\n0.303079 0.274066 0.125932 O\n0.336453 0.266361 0.630660 O\n0.336643 0.770238 0.131094 O\n0.316956 0.774555 0.626088 O\n0.844948 0.271129 0.132289 O\n0.807938 0.266907 0.624887 O\n0.812862 0.779162 0.122750 O\n0.814183 0.766852 0.625219 O\n0.174924 0.227052 0.369899 O\n0.221293 0.227770 0.870205 O\n0.200287 0.728070 0.368593 O\n0.179110 0.733755 0.875716 O\n0.693629 0.225605 0.372973 O\n0.696717 0.235044 0.875041 O\n0.694299 0.729955 0.369151 O\n0.704924 0.723938 0.880727 O\n0.442834 0.056224 0.247045 O\n0.440584 0.065291 0.752427 O\n0.408114 0.571524 0.241282 O\n0.440877 0.561186 0.752899 O\n0.934413 0.055353 0.241781 O\n0.944411 0.033078 0.756023 O\n0.915738 0.565537 0.250161 O\n0.943377 0.533196 0.749836 O\n0.166590 0.442312 0.250192 O\n0.199387 0.453780 0.753139 O\n0.178489 0.932702 0.236071 O\n0.195129 0.956550 0.750127 O\n0.673405 0.446817 0.251535 O\n0.676895 0.438479 0.756223 O\n0.682862 0.934665 0.250110 O\n0.696315 0.951321 0.752807 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 5.9903008238088775,
"density_atomic": 0.07030744756772576,
"volume": 2048.14717333164,
"volume_molar": 8.565437899305037,
"formula_full": "La28 Sm4 Ti4 V28 O80",
"formula_reduced": "La7SmTiV7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1266.15322825,
"energy_per_atom": -8.79273075173611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.59322825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.4151881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.443000Z",
"spacegroup": 1
}
]
}