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{
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"structure_string": "H96 C32 S16 N16 O40\n1.0\n7.700676 0.000000 0.000000\n0.047060 10.012540 0.000000\n0.010820 1.761671 28.081180\nH C S N O\n96 32 16 16 40\ndirect\n0.235665 0.440083 0.864910 H\n0.764335 0.559917 0.135090 H\n0.389891 0.530718 0.899019 H\n0.610109 0.469282 0.100981 H\n0.464606 0.428120 0.853174 H\n0.535394 0.571880 0.146826 H\n0.561842 0.410219 0.961094 H\n0.438158 0.589781 0.038906 H\n0.573388 0.230111 0.961960 H\n0.426612 0.769889 0.038040 H\n0.653316 0.328577 0.911373 H\n0.346684 0.671423 0.088627 H\n0.368784 0.109115 0.917194 H\n0.631216 0.890885 0.082806 H\n0.235484 0.196582 0.872037 H\n0.764516 0.803418 0.127963 H\n0.467988 0.189966 0.865380 H\n0.532012 0.810034 0.134620 H\n0.121510 0.383384 0.056984 H\n0.878490 0.616616 0.943016 H\n0.940109 0.334311 0.093904 H\n0.059891 0.665689 0.906096 H\n0.150346 0.353174 0.119755 H\n0.849654 0.646826 0.880245 H\n0.082201 0.133135 0.156186 H\n0.917799 0.866865 0.843814 H\n0.178825 0.000196 0.125384 H\n0.821175 0.999804 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"updated_at": "2021-11-28T01:34:43.077000Z",
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{
"id": "mp-556729",
"created_at": "2022-09-04T14:43:05.652283Z",
"structure_string": "Ba12 Ti34 O80\n1.0\n8.642328 5.016623 0.000000\n-8.642328 5.016623 0.000000\n0.000000 2.980051 18.983807\nBa Ti O\n12 34 80\ndirect\n0.430886 0.863354 0.314952 Ba\n0.560181 0.710674 0.822687 Ba\n0.979239 0.162807 0.555657 Ba\n0.863354 0.430886 0.814952 Ba\n0.569114 0.136646 0.685048 Ba\n0.289326 0.439819 0.677313 Ba\n0.162807 0.979239 0.055657 Ba\n0.020761 0.837193 0.444343 Ba\n0.136646 0.569114 0.185048 Ba\n0.439819 0.289326 0.177313 Ba\n0.837193 0.020761 0.944343 Ba\n0.710674 0.560181 0.322687 Ba\n0.350385 0.708299 0.996502 Ti\n0.130169 0.818153 0.622789 Ti\n0.708299 0.350385 0.496502 Ti\n0.768487 0.619578 0.627787 Ti\n0.163697 0.324835 0.012683 Ti\n0.373101 0.175464 0.360349 Ti\n0.231513 0.380422 0.372213 Ti\n0.818153 0.130169 0.122789 Ti\n0.836303 0.675165 0.987317 Ti\n0.675165 0.836303 0.487317 Ti\n0.626899 0.824536 0.639651 Ti\n0.619578 0.768487 0.127787 Ti\n0.059880 0.940120 0.750000 Ti\n0.253470 0.746530 0.750000 Ti\n0.536194 0.043906 0.872914 Ti\n0.291701 0.649615 0.503498 Ti\n0.940120 0.059880 0.250000 Ti\n0.000000 0.500000 0.000000 Ti\n0.649615 0.291701 0.003498 Ti\n0.181847 0.869831 0.877211 Ti\n0.105561 0.894439 0.250000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.463806 0.956094 0.127086 Ti\n0.175464 0.373101 0.860349 Ti\n0.824536 0.626899 0.139651 Ti\n0.956094 0.463806 0.627086 Ti\n0.746530 0.253470 0.250000 Ti\n0.894439 0.105561 0.750000 Ti\n0.043906 0.536194 0.372914 Ti\n0.500000 0.500000 0.000000 Ti\n0.380422 0.231513 0.872213 Ti\n0.869831 0.181847 0.377211 Ti\n0.324835 0.163697 0.512683 Ti\n0.969632 0.655980 0.575254 O\n0.779061 0.464109 0.683523 O\n0.672281 0.185339 0.930285 O\n0.936601 0.297704 0.691333 O\n0.696554 0.184343 0.449242 O\n0.348848 0.510449 0.439500 O\n0.082349 0.119516 0.700529 O\n0.815657 0.303446 0.050758 O\n0.356709 0.531454 0.947665 O\n0.814661 0.327719 0.569715 O\n0.238913 0.014171 0.318810 O\n0.150582 0.987105 0.557732 O\n0.781520 0.441239 0.196282 O\n0.115796 0.628478 0.682008 O\n0.303446 0.815657 0.550758 O\n0.371522 0.884204 0.817992 O\n0.928679 0.253499 0.191685 O\n0.138201 0.487973 0.566736 O\n0.746501 0.071321 0.308315 O\n0.327719 0.814661 0.069715 O\n0.361139 0.384352 0.815207 O\n0.917651 0.880484 0.299471 O\n0.615648 0.638861 0.684793 O\n0.682548 0.675763 0.940817 O\n0.253499 0.928679 0.691685 O\n0.043478 0.375567 0.939190 O\n0.297704 0.936601 0.191333 O\n0.812255 0.778853 0.066857 O\n0.985829 0.761087 0.181190 O\n0.119516 0.082349 0.200529 O\n0.861799 0.512027 0.433264 O\n0.375567 0.043478 0.439190 O\n0.220939 0.535891 0.316477 O\n0.221147 0.187745 0.433143 O\n0.202047 0.044082 0.819771 O\n0.884204 0.371522 0.317992 O\n0.535891 0.220939 0.816477 O\n0.490788 0.150987 0.554968 O\n0.150987 0.490788 0.054968 O\n0.187745 0.221147 0.933143 O\n0.014171 0.238913 0.818810 O\n0.317452 0.324237 0.059183 O\n0.063399 0.702296 0.308667 O\n0.702296 0.063399 0.808667 O\n0.655980 0.969632 0.075254 O\n0.344020 0.030368 0.924746 O\n0.509212 0.849013 0.445032 O\n0.643291 0.468546 0.052335 O\n0.797953 0.955918 0.180229 O\n0.487973 0.138201 0.066736 O\n0.464109 0.779061 0.183523 O\n0.218480 0.558761 0.803718 O\n0.030368 0.344020 0.424746 O\n0.651152 0.489551 0.560500 O\n0.489551 0.651152 0.060500 O\n0.012895 0.849418 0.942268 O\n0.849418 0.012895 0.442268 O\n0.441239 0.781520 0.696282 O\n0.324237 0.317452 0.559183 O\n0.531454 0.356709 0.447665 O\n0.987105 0.150582 0.057732 O\n0.956522 0.624433 0.060810 O\n0.761087 0.985829 0.681190 O\n0.624433 0.956522 0.560810 O\n0.778853 0.812255 0.566857 O\n0.468546 0.643291 0.552335 O\n0.071321 0.746501 0.808315 O\n0.510449 0.348848 0.939500 O\n0.184343 0.696554 0.949242 O\n0.955918 0.797953 0.680229 O\n0.558761 0.218480 0.303718 O\n0.675763 0.682548 0.440817 O\n0.512027 0.861799 0.933264 O\n0.185339 0.672281 0.430285 O\n0.628478 0.115796 0.182008 O\n0.384352 0.361139 0.315207 O\n0.849013 0.509212 0.945032 O\n0.880484 0.917651 0.799471 O\n0.638861 0.615648 0.184793 O\n0.044082 0.202047 0.319771 O\n",
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"formula_full": "Ba12 Ti34 O80",
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"updated_at": "2021-11-28T01:35:58.641000Z",
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{
"id": "mp-1077695",
"created_at": "2022-09-04T14:41:35.767605Z",
"structure_string": "Sr12 Ca20 Ti4 Mn28 O80\n1.0\n-0.003886 -0.001310 10.998933\n11.198979 -0.007151 -0.003934\n-5.606807 15.602226 -5.499214\nSr Ca Ti Mn O\n12 20 4 28 80\ndirect\n0.311332 0.561016 0.609875 Sr\n0.805944 0.057606 0.606867 Sr\n0.806302 0.560276 0.609566 Sr\n0.197953 0.438120 0.388300 Sr\n0.200165 0.440396 0.891302 Sr\n0.697445 0.937495 0.386699 Sr\n0.058356 0.296675 0.607659 Sr\n0.059727 0.801182 0.609936 Sr\n0.559357 0.299893 0.609997 Sr\n0.446928 0.203265 0.888564 Sr\n0.947197 0.197199 0.386612 Sr\n0.947201 0.202009 0.889027 Sr\n0.306250 0.067017 0.111139 Ca\n0.305156 0.059859 0.602787 Ca\n0.312186 0.567911 0.111097 Ca\n0.805171 0.068560 0.109725 Ca\n0.803135 0.562064 0.111775 Ca\n0.198288 0.934412 0.392750 Ca\n0.194674 0.936619 0.892025 Ca\n0.699755 0.436371 0.392695 Ca\n0.695798 0.433433 0.893335 Ca\n0.697985 0.937452 0.890486 Ca\n0.055420 0.292743 0.109552 Ca\n0.058883 0.796252 0.110195 Ca\n0.554984 0.296072 0.109980 Ca\n0.550649 0.792873 0.109768 Ca\n0.556347 0.794020 0.605899 Ca\n0.450209 0.206742 0.392803 Ca\n0.448270 0.706391 0.393619 Ca\n0.441981 0.701221 0.891878 Ca\n0.951512 0.706387 0.392938 Ca\n0.949530 0.707452 0.894292 Ca\n0.007624 0.000623 0.002950 Ti\n0.007374 0.505714 0.006193 Ti\n0.503970 0.998656 0.998680 Ti\n0.754918 0.749491 0.001969 Ti\n0.005581 0.995923 0.497033 Mn\n0.002461 0.499567 0.497133 Mn\n0.502861 0.998006 0.498138 Mn\n0.506856 0.500928 0.003099 Mn\n0.504567 0.500922 0.497619 Mn\n0.256057 0.251607 0.003327 Mn\n0.254461 0.247613 0.496241 Mn\n0.256291 0.753312 0.003081 Mn\n0.256968 0.750614 0.499317 Mn\n0.756369 0.250827 0.002683 Mn\n0.752390 0.248993 0.497101 Mn\n0.753246 0.746262 0.497088 Mn\n0.111019 0.089843 0.247446 Mn\n0.111817 0.092477 0.749809 Mn\n0.110121 0.598654 0.249585 Mn\n0.111252 0.599214 0.750269 Mn\n0.604748 0.096868 0.245602 Mn\n0.603326 0.091988 0.745823 Mn\n0.609674 0.593176 0.251515 Mn\n0.616489 0.603857 0.754887 Mn\n0.360306 0.403899 0.249597 Mn\n0.365360 0.403471 0.749958 Mn\n0.355907 0.906010 0.252771 Mn\n0.366716 0.904949 0.750095 Mn\n0.856322 0.406884 0.251120 Mn\n0.860136 0.409885 0.756311 Mn\n0.860254 0.899812 0.244759 Mn\n0.859298 0.900500 0.750405 Mn\n0.127948 0.116928 0.491386 O\n0.126800 0.120051 0.990431 O\n0.121214 0.624067 0.488976 O\n0.122320 0.626126 0.990882 O\n0.619204 0.121306 0.488699 O\n0.627404 0.117075 0.991968 O\n0.620883 0.617026 0.483806 O\n0.627219 0.623494 0.986407 O\n0.134926 0.384785 0.016192 O\n0.131265 0.377232 0.505126 O\n0.138948 0.882681 0.014758 O\n0.137346 0.880225 0.507656 O\n0.639769 0.376635 0.014046 O\n0.628492 0.377161 0.501544 O\n0.641138 0.881297 0.018316 O\n0.626871 0.871913 0.504919 O\n0.372662 0.115075 0.488208 O\n0.374798 0.113006 0.990034 O\n0.378247 0.622327 0.487966 O\n0.375668 0.628895 0.995318 O\n0.876260 0.118162 0.492707 O\n0.874925 0.116897 0.991894 O\n0.871144 0.615903 0.485577 O\n0.873747 0.615875 0.984385 O\n0.383505 0.380138 0.015531 O\n0.384127 0.378520 0.505135 O\n0.388804 0.883812 0.014092 O\n0.385722 0.882873 0.511529 O\n0.885019 0.386477 0.013521 O\n0.878714 0.379341 0.503024 O\n0.892678 0.886041 0.017603 O\n0.883354 0.874682 0.503344 O\n0.085661 0.094420 0.128465 O\n0.079730 0.078142 0.632972 O\n0.074197 0.597863 0.127847 O\n0.070260 0.583381 0.632861 O\n0.575367 0.093992 0.129473 O\n0.574670 0.082183 0.630370 O\n0.583323 0.595500 0.138061 O\n0.574999 0.591326 0.630852 O\n0.439935 0.410154 0.364442 O\n0.444325 0.413189 0.865194 O\n0.438888 0.909314 0.367425 O\n0.459022 0.906429 0.874793 O\n0.939002 0.415754 0.365396 O\n0.947789 0.414618 0.871492 O\n0.948118 0.906753 0.366854 O\n0.951804 0.908442 0.874582 O\n0.338644 0.288855 0.140263 O\n0.326239 0.295877 0.632634 O\n0.332489 0.793548 0.141965 O\n0.326680 0.791756 0.627806 O\n0.837011 0.293173 0.141179 O\n0.822563 0.309600 0.639644 O\n0.834864 0.775281 0.125421 O\n0.818954 0.794268 0.626554 O\n0.194954 0.200741 0.367776 O\n0.189204 0.204623 0.862039 O\n0.200463 0.710954 0.370835 O\n0.198868 0.711572 0.861943 O\n0.686145 0.199437 0.360466 O\n0.685969 0.205060 0.858980 O\n0.693945 0.700922 0.366704 O\n0.709699 0.724576 0.875499 O\n0.422401 0.072229 0.249756 O\n0.423015 0.076902 0.742301 O\n0.427691 0.572724 0.249587 O\n0.434800 0.571683 0.758375 O\n0.923855 0.068109 0.239875 O\n0.933796 0.068986 0.749188 O\n0.922557 0.568956 0.249506 O\n0.938435 0.576557 0.759564 O\n0.180196 0.423736 0.241076 O\n0.185935 0.437659 0.750459 O\n0.176299 0.915828 0.249411 O\n0.186285 0.935451 0.759826 O\n0.672389 0.420979 0.249070 O\n0.686218 0.432391 0.759938 O\n0.671986 0.931186 0.240363 O\n0.672405 0.929365 0.751194 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.202693368316238,
"density_atomic": 0.07494884401209616,
"volume": 1921.3104871472003,
"volume_molar": 8.035001525878203,
"formula_full": "Sr12 Ca20 Ti4 Mn28 O80",
"formula_reduced": "Sr3Ca5TiMn7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1130.99426498,
"energy_per_atom": -7.854126840138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.33026498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5852959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.584000Z",
"spacegroup": 1
},
{
"id": "mp-1076724",
"created_at": "2022-09-04T14:42:21.049390Z",
"structure_string": "La16 Sm16 Co28 Ag4 O80\n1.0\n-0.000218 0.002959 10.782092\n11.435297 -0.002072 0.000743\n-5.720429 15.816160 -5.386455\nLa Sm Co Ag O\n16 16 28 4 80\ndirect\n0.309209 0.062289 0.611238 La\n0.310473 0.565417 0.615850 La\n0.805023 0.065831 0.609839 La\n0.808776 0.566845 0.613965 La\n0.196763 0.433359 0.386546 La\n0.194199 0.437794 0.887403 La\n0.696595 0.433050 0.386966 La\n0.692252 0.932670 0.384550 La\n0.058276 0.296182 0.611500 La\n0.057395 0.801892 0.614208 La\n0.558917 0.297029 0.613173 La\n0.444931 0.203688 0.385958 La\n0.445232 0.199537 0.888025 La\n0.944856 0.200923 0.384890 La\n0.944990 0.205562 0.890307 La\n0.944744 0.702133 0.386238 La\n0.301232 0.068962 0.108963 Sm\n0.301975 0.566784 0.110701 Sm\n0.803851 0.067191 0.110239 Sm\n0.804586 0.563724 0.110454 Sm\n0.196440 0.930381 0.386916 Sm\n0.192150 0.936806 0.891382 Sm\n0.693839 0.434222 0.890535 Sm\n0.692937 0.933967 0.890372 Sm\n0.053097 0.292979 0.110084 Sm\n0.055839 0.793543 0.111136 Sm\n0.553291 0.293484 0.109971 Sm\n0.553367 0.793366 0.110615 Sm\n0.556751 0.791812 0.610321 Sm\n0.446037 0.708053 0.388696 Sm\n0.445385 0.705663 0.891197 Sm\n0.942263 0.708408 0.891373 Sm\n0.005993 0.000403 0.002290 Co\n0.007762 0.999617 0.500737 Co\n0.004538 0.501557 0.000553 Co\n0.004151 0.498894 0.495331 Co\n0.509225 0.001018 0.007006 Co\n0.503372 0.997462 0.496925 Co\n0.509634 0.502555 0.006024 Co\n0.504085 0.500505 0.497358 Co\n0.257400 0.253081 0.003585 Co\n0.254093 0.245483 0.494079 Co\n0.259622 0.755759 0.006978 Co\n0.254451 0.746046 0.495102 Co\n0.756780 0.251702 0.003391 Co\n0.754375 0.250000 0.499271 Co\n0.755808 0.748704 0.998847 Co\n0.754226 0.749457 0.499148 Co\n0.106993 0.092453 0.246386 Co\n0.103671 0.099661 0.752951 Co\n0.107653 0.594246 0.246653 Co\n0.598469 0.093454 0.245649 Co\n0.612248 0.094957 0.751503 Co\n0.602710 0.593417 0.246754 Co\n0.617649 0.600259 0.753500 Co\n0.355858 0.406855 0.247022 Co\n0.358399 0.904809 0.247589 Co\n0.854812 0.401898 0.245362 Co\n0.859254 0.408462 0.753365 Co\n0.861249 0.905056 0.752645 Co\n0.119526 0.620293 0.752848 Ag\n0.371589 0.384272 0.751620 Ag\n0.364262 0.882583 0.751895 Ag\n0.864776 0.884513 0.246893 Ag\n0.121621 0.113437 0.478684 O\n0.121373 0.119131 0.986465 O\n0.117539 0.613864 0.472940 O\n0.118034 0.626256 0.985689 O\n0.619504 0.117805 0.483641 O\n0.622980 0.120826 0.987839 O\n0.617757 0.621754 0.482820 O\n0.618968 0.618695 0.980771 O\n0.138644 0.384341 0.024186 O\n0.134177 0.376110 0.509145 O\n0.139062 0.885723 0.022584 O\n0.140957 0.879929 0.518397 O\n0.643131 0.385001 0.027625 O\n0.635115 0.382087 0.514717 O\n0.643514 0.882541 0.026859 O\n0.632116 0.876373 0.515271 O\n0.365440 0.105488 0.474627 O\n0.368135 0.110742 0.986127 O\n0.371609 0.613724 0.474335 O\n0.375415 0.619595 0.990721 O\n0.870455 0.114542 0.484856 O\n0.867651 0.110530 0.983916 O\n0.868003 0.615596 0.480637 O\n0.863579 0.607351 0.972870 O\n0.391904 0.391857 0.027490 O\n0.384977 0.384823 0.511722 O\n0.394699 0.894292 0.032384 O\n0.386465 0.879504 0.509804 O\n0.887278 0.388810 0.020519 O\n0.884493 0.384867 0.513624 O\n0.887677 0.886729 0.017522 O\n0.886098 0.883581 0.516717 O\n0.098559 0.113442 0.139109 O\n0.088021 0.104610 0.640025 O\n0.096559 0.613631 0.138850 O\n0.084935 0.605982 0.623046 O\n0.602523 0.116596 0.142062 O\n0.588236 0.107042 0.638484 O\n0.601559 0.613930 0.141094 O\n0.587415 0.610186 0.638117 O\n0.448322 0.391025 0.357076 O\n0.467652 0.394895 0.879443 O\n0.447560 0.889198 0.358864 O\n0.473557 0.893834 0.879557 O\n0.940812 0.391720 0.357613 O\n0.950195 0.390502 0.863291 O\n0.967236 0.893955 0.373706 O\n0.958826 0.891416 0.863249 O\n0.349410 0.278705 0.140899 O\n0.334077 0.270968 0.622155 O\n0.342415 0.774619 0.140811 O\n0.346535 0.768533 0.624155 O\n0.851011 0.277794 0.138557 O\n0.830710 0.283744 0.639794 O\n0.848799 0.761756 0.123081 O\n0.833498 0.781907 0.639671 O\n0.200127 0.217347 0.357398 O\n0.200459 0.221441 0.864379 O\n0.203912 0.719305 0.355368 O\n0.224112 0.737818 0.879758 O\n0.693708 0.215732 0.358027 O\n0.702665 0.222896 0.863158 O\n0.692125 0.717187 0.358306 O\n0.710504 0.729138 0.863338 O\n0.408090 0.072892 0.244093 O\n0.426739 0.087217 0.750543 O\n0.414094 0.575225 0.248462 O\n0.432618 0.594844 0.756693 O\n0.920399 0.089217 0.244554 O\n0.912128 0.074334 0.750529 O\n0.917935 0.566819 0.244140 O\n0.886786 0.580827 0.755588 O\n0.165044 0.425255 0.243027 O\n0.135146 0.410297 0.749573 O\n0.167990 0.925241 0.248460 O\n0.142503 0.932779 0.756648 O\n0.664811 0.425979 0.244118 O\n0.667851 0.428676 0.755404 O\n0.634896 0.924648 0.245655 O\n0.670267 0.926010 0.751694 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.803328542350958,
"density_atomic": 0.0738412149583005,
"volume": 1950.1304262303847,
"volume_molar": 8.155527727165397,
"formula_full": "La16 Sm16 Co28 Ag4 O80",
"formula_reduced": "La4Sm4Co7AgO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1131.20146715,
"energy_per_atom": -7.855565744097223,
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"updated_at": "2021-11-28T01:35:44.467000Z",
"spacegroup": 1
},
{
"id": "mp-1247683",
"created_at": "2022-09-04T14:44:30.813790Z",
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"elements": [
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"formula_full": "Ca32 Mn24 Al8 O84",
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"updated_at": "2021-11-28T01:36:41.149000Z",
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{
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"updated_at": "2021-11-28T01:35:20.328000Z",
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{
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"id": "mp-1076887",
"created_at": "2022-09-04T14:44:14.142255Z",
"structure_string": "K20 Na12 Ta4 Nb28 O80\n1.0\n-0.019122 0.011368 11.535947\n11.607593 -0.026591 -0.019038\n-5.831720 15.766947 -5.743311\nK Na Ta Nb O\n20 12 4 28 80\ndirect\n0.304799 0.064186 0.121096 K\n0.311955 0.563108 0.114997 K\n0.796641 0.061051 0.107869 K\n0.811670 0.561853 0.120499 K\n0.813076 0.570228 0.621571 K\n0.201847 0.935921 0.389042 K\n0.190989 0.930684 0.878534 K\n0.691766 0.442139 0.383814 K\n0.684709 0.423917 0.879019 K\n0.694620 0.938190 0.382016 K\n0.689563 0.919055 0.875357 K\n0.046481 0.296308 0.111302 K\n0.062063 0.797170 0.116352 K\n0.555216 0.311757 0.120087 K\n0.561141 0.806279 0.119885 K\n0.438395 0.194397 0.382073 K\n0.453008 0.703198 0.390250 K\n0.446766 0.703506 0.889311 K\n0.948626 0.693458 0.382127 K\n0.936166 0.694057 0.876985 K\n0.297636 0.076711 0.604628 Na\n0.302235 0.569202 0.602109 Na\n0.801396 0.067270 0.599557 Na\n0.203749 0.440823 0.404448 Na\n0.200449 0.431274 0.896410 Na\n0.049929 0.281183 0.605096 Na\n0.058416 0.792809 0.607904 Na\n0.553946 0.288403 0.603704 Na\n0.555413 0.788893 0.608263 Na\n0.442309 0.210642 0.896275 Na\n0.956778 0.215600 0.406345 Na\n0.948314 0.211733 0.898905 Na\n0.999089 0.998229 0.000398 Ta\n0.999459 0.496190 0.999114 Ta\n0.499172 0.999641 0.998859 Ta\n0.250528 0.747475 0.999010 Ta\n0.004242 0.001364 0.501583 Nb\n0.007623 0.502689 0.504119 Nb\n0.507421 0.004233 0.507267 Nb\n0.499976 0.497971 0.997354 Nb\n0.506523 0.501748 0.503122 Nb\n0.249662 0.249545 0.999255 Nb\n0.255928 0.254123 0.504224 Nb\n0.258639 0.752889 0.504763 Nb\n0.744706 0.247175 0.997106 Nb\n0.755783 0.250229 0.501385 Nb\n0.750704 0.746201 0.000536 Nb\n0.758154 0.753084 0.503834 Nb\n0.096344 0.090713 0.254070 Nb\n0.085280 0.086803 0.746533 Nb\n0.145382 0.581249 0.253883 Nb\n0.139489 0.567504 0.749646 Nb\n0.626684 0.107602 0.250920 Nb\n0.582685 0.079734 0.745951 Nb\n0.618053 0.610760 0.250948 Nb\n0.590503 0.571001 0.744376 Nb\n0.346292 0.412418 0.253239 Nb\n0.341979 0.424921 0.746234 Nb\n0.370814 0.891254 0.253589 Nb\n0.371968 0.927629 0.745990 Nb\n0.872556 0.391734 0.251877 Nb\n0.865610 0.391474 0.747205 Nb\n0.897955 0.927924 0.253464 Nb\n0.874966 0.936211 0.747773 Nb\n0.126241 0.127478 0.502472 O\n0.117654 0.117381 0.995864 O\n0.132114 0.625056 0.501796 O\n0.121372 0.615992 0.987744 O\n0.629839 0.127681 0.502997 O\n0.612912 0.118462 0.989276 O\n0.631898 0.630922 0.505186 O\n0.628187 0.624611 0.999715 O\n0.121093 0.368962 0.993392 O\n0.134113 0.380920 0.509346 O\n0.121512 0.870270 0.995317 O\n0.139821 0.881174 0.514939 O\n0.619810 0.369672 0.995269 O\n0.632554 0.379822 0.510362 O\n0.621775 0.876856 0.999396 O\n0.640504 0.886719 0.518568 O\n0.378600 0.127812 0.503652 O\n0.370624 0.121797 0.993012 O\n0.378772 0.624037 0.502271 O\n0.367367 0.624128 0.992784 O\n0.876836 0.121737 0.492899 O\n0.871953 0.113328 0.988706 O\n0.883642 0.627050 0.502737 O\n0.878698 0.617359 0.997273 O\n0.370117 0.370355 0.994915 O\n0.379827 0.378663 0.508156 O\n0.371669 0.875427 0.997802 O\n0.388272 0.882230 0.515329 O\n0.875597 0.371356 0.997577 O\n0.889044 0.378661 0.512565 O\n0.873429 0.869905 0.991820 O\n0.886224 0.881021 0.509249 O\n0.052761 0.058551 0.125684 O\n0.061024 0.090771 0.635347 O\n0.075233 0.556857 0.126777 O\n0.092007 0.591611 0.643666 O\n0.559868 0.068929 0.122483 O\n0.568226 0.102315 0.642108 O\n0.560673 0.564213 0.125023 O\n0.570751 0.583684 0.636438 O\n0.436977 0.434274 0.373361 O\n0.428544 0.435575 0.861174 O\n0.441851 0.933408 0.377918 O\n0.434042 0.920665 0.857820 O\n0.942512 0.425828 0.375426 O\n0.932130 0.412240 0.866912 O\n0.948772 0.925484 0.369609 O\n0.938082 0.920266 0.856182 O\n0.303722 0.316935 0.128906 O\n0.316327 0.304074 0.636196 O\n0.308813 0.806718 0.121599 O\n0.341310 0.796198 0.642356 O\n0.807834 0.304653 0.123333 O\n0.834746 0.283525 0.634198 O\n0.828133 0.819644 0.131353 O\n0.852504 0.807353 0.645526 O\n0.183518 0.189218 0.373209 O\n0.176259 0.183360 0.862131 O\n0.196972 0.690055 0.373065 O\n0.194526 0.690256 0.859984 O\n0.688482 0.197431 0.373510 O\n0.674536 0.179974 0.859604 O\n0.691280 0.696618 0.377967 O\n0.675709 0.671372 0.862072 O\n0.484603 0.012951 0.248671 O\n0.409669 0.097560 0.747023 O\n0.479877 0.519846 0.252033 O\n0.417196 0.574001 0.735794 O\n0.932131 0.105768 0.264813 O\n0.912012 0.106406 0.748702 O\n0.981992 0.515513 0.248121 O\n0.970532 0.520788 0.748096 O\n0.183697 0.416622 0.266114 O\n0.168579 0.395023 0.748788 O\n0.229703 0.982121 0.250617 O\n0.196709 0.953934 0.734796 O\n0.739588 0.493524 0.251383 O\n0.701237 0.438427 0.735044 O\n0.732290 0.981492 0.249289 O\n0.697753 0.950406 0.733935 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 4.456189333750333,
"density_atomic": 0.06823907354022032,
"volume": 2110.227946091999,
"volume_molar": 8.825062310452576,
"formula_full": "K20 Na12 Ta4 Nb28 O80",
"formula_reduced": "K5Na3TaNb7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1132.4488402,
"energy_per_atom": -7.8642280569444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.4888402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1115787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.273000Z",
"spacegroup": 1
}
]
}