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{
"count": 146323,
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"results": [
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032422842043693,
"density_atomic": 0.08319575971248969,
"volume": 1827.0161907924874,
"volume_molar": 7.238518862994326,
"formula_full": "Ca32 Mn28 Cr4 O88",
"formula_reduced": "Ca8Mn7CrO22",
"formula_anonymous": "AB7C8D22",
"energy": -1179.29118481,
"energy_per_atom": -7.758494636907895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.13518481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.971000Z",
"spacegroup": 1
},
{
"id": "mp-1247716",
"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.919095769535155,
"density_atomic": 0.07776906516238481,
"volume": 1877.3531570058913,
"volume_molar": 7.743619840904011,
"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
"formula_reduced": "Sr2Ca14Mn14Al2O41",
"formula_anonymous": "A2B2C14D14E41",
"energy": -1121.23216077,
"energy_per_atom": -7.679672334041096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.1941607700002,
"band_gap": 0.1180999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-704268",
"created_at": "2022-09-04T14:46:29.404024Z",
"structure_string": "Mn36 Ag48 O96\n1.0\n6.413630 -11.108733 0.000000\n6.413630 11.108733 0.000000\n0.000000 0.000000 15.737184\nMn Ag O\n36 48 96\ndirect\n0.041873 0.705813 0.833313 Mn\n0.431774 0.946277 0.530836 Mn\n0.121685 0.667917 0.999831 Mn\n0.336060 0.294187 0.833354 Mn\n0.705813 0.041873 0.166687 Mn\n0.546233 0.878315 0.666498 Mn\n0.236844 0.847927 0.138003 Mn\n0.294187 0.336060 0.166646 Mn\n0.332083 0.453767 0.333165 Mn\n0.630101 0.000000 0.833333 Mn\n0.847927 0.236844 0.861997 Mn\n0.100247 0.281314 0.863496 Mn\n0.000000 0.790626 0.666667 Mn\n0.453767 0.332083 0.666835 Mn\n0.369899 0.369899 0.500000 Mn\n0.053723 0.485497 0.864170 Mn\n0.568226 0.514503 0.802497 Mn\n0.667917 0.121685 0.000169 Mn\n0.181067 0.899753 0.530163 Mn\n0.514503 0.568226 0.197503 Mn\n0.958127 0.663940 0.500021 Mn\n0.790626 0.000000 0.333333 Mn\n0.878315 0.546233 0.333502 Mn\n0.899753 0.181067 0.469837 Mn\n0.152073 0.388918 0.471337 Mn\n0.663940 0.958127 0.499979 Mn\n0.718686 0.818933 0.196829 Mn\n0.388918 0.152073 0.528663 Mn\n0.209374 0.209374 0.000000 Mn\n0.611082 0.763156 0.804670 Mn\n0.485497 0.053723 0.135830 Mn\n0.946277 0.431774 0.469164 Mn\n0.818933 0.718686 0.803171 Mn\n0.281314 0.100247 0.136504 Mn\n0.763156 0.611082 0.195330 Mn\n0.000000 0.630101 0.166667 Mn\n0.369483 0.833271 0.913546 Ag\n0.794509 0.555027 0.981237 Ag\n0.444973 0.239482 0.314571 Ag\n0.228448 0.654471 0.577386 Ag\n0.682934 0.601295 0.592514 Ag\n0.678978 0.297125 0.241098 Ag\n0.961528 0.856239 0.346449 Ag\n0.536211 0.166729 0.753120 Ag\n0.065110 0.065110 0.500000 Ag\n0.398705 0.081639 0.925847 Ag\n0.000000 0.468210 0.666667 Ag\n0.321022 0.618147 0.092235 Ag\n0.468210 0.000000 0.333333 Ag\n0.531790 0.531790 0.000000 Ag\n0.426024 0.771552 0.244053 Ag\n0.573976 0.345529 0.089280 Ag\n0.771552 0.426024 0.755947 Ag\n0.345529 0.573976 0.910720 Ag\n0.317066 0.918361 0.740819 Ag\n0.169823 0.000000 0.833333 Ag\n0.038472 0.894711 0.986884 Ag\n0.381853 0.702875 0.425569 Ag\n0.771107 0.771107 0.000000 Ag\n0.630517 0.463789 0.419787 Ag\n0.934890 0.000000 0.833333 Ag\n0.143761 0.105289 0.679783 Ag\n0.081639 0.398705 0.074153 Ag\n0.166729 0.536211 0.246880 Ag\n0.239482 0.444973 0.685429 Ag\n0.760518 0.205491 0.647904 Ag\n0.856239 0.961528 0.653551 Ag\n0.000000 0.169823 0.166667 Ag\n0.918361 0.317066 0.259181 Ag\n0.702875 0.381853 0.574431 Ag\n0.833271 0.369483 0.086454 Ag\n0.654471 0.228448 0.422614 Ag\n0.463789 0.630517 0.580213 Ag\n0.000000 0.228893 0.666667 Ag\n0.228893 0.000000 0.333333 Ag\n0.000000 0.934890 0.166667 Ag\n0.105289 0.143761 0.320217 Ag\n0.601295 0.682934 0.407486 Ag\n0.830177 0.830177 0.500000 Ag\n0.618147 0.321022 0.907765 Ag\n0.297125 0.678978 0.758902 Ag\n0.205491 0.760518 0.352096 Ag\n0.894711 0.038472 0.013116 Ag\n0.555027 0.794509 0.018763 Ag\n0.911661 0.851512 0.727341 O\n0.945561 0.764073 0.885392 O\n0.148488 0.060149 0.060674 O\n0.060149 0.148488 0.939326 O\n0.939851 0.088339 0.394007 O\n0.259171 0.348412 0.921785 O\n0.605379 0.425290 0.723269 O\n0.999914 0.333452 0.404359 O\n0.235927 0.181488 0.218726 O\n0.088339 0.939851 0.605993 O\n0.105959 0.612945 0.782223 O\n0.120250 0.839162 0.755293 O\n0.089240 0.740829 0.588452 O\n0.954946 0.502260 0.246914 O\n0.000086 0.333538 0.928975 O\n0.425290 0.605379 0.276731 O\n0.651588 0.910760 0.255118 O\n0.764073 0.945561 0.114608 O\n0.807604 0.760170 0.134651 O\n0.272056 0.753940 0.059070 O\n0.592366 0.016200 0.586646 O\n0.493014 0.387055 0.884444 O\n0.348412 0.259171 0.078215 O\n0.192396 0.952566 0.198682 O\n0.818512 0.054439 0.552059 O\n0.170252 0.787071 0.912808 O\n0.280429 0.849583 0.474042 O\n0.717869 0.157238 0.782159 O\n0.574710 0.180090 0.056602 O\n0.753940 0.272056 0.940930 O\n0.481884 0.727944 0.725737 O\n0.054439 0.818512 0.447941 O\n0.683820 0.922811 0.746562 O\n0.476911 0.091450 0.467868 O\n0.718912 0.879750 0.421959 O\n0.452685 0.497740 0.419753 O\n0.829748 0.616820 0.420526 O\n0.922811 0.683820 0.253438 O\n0.333538 0.000086 0.071025 O\n0.506986 0.894041 0.448889 O\n0.333452 0.999914 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{
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{
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"id": "mp-1101699",
"created_at": "2022-09-04T14:48:23.260511Z",
"structure_string": "Na2 Fe22 O34\n1.0\n6.032952 0.002907 -0.005811\n-3.013962 5.243813 0.014781\n-0.022993 0.051942 24.095620\nNa Fe O\n2 22 34\ndirect\n0.332881 0.666444 0.748614 Na\n0.663449 0.332395 0.249461 Na\n0.167279 0.832058 0.606515 Fe\n0.167577 0.831907 0.893933 Fe\n0.333495 0.669114 0.173988 Fe\n0.333386 0.664806 0.025539 Fe\n0.997634 0.996856 0.000146 Fe\n0.999705 0.999785 0.500020 Fe\n0.334101 0.668127 0.325151 Fe\n0.332814 0.665691 0.474692 Fe\n0.167285 0.334827 0.606441 Fe\n0.167835 0.335172 0.893958 Fe\n0.340097 0.174563 0.103241 Fe\n0.335483 0.167780 0.393504 Fe\n0.664317 0.832047 0.606484 Fe\n0.664504 0.831669 0.893840 Fe\n0.832667 0.664976 0.393626 Fe\n0.834944 0.667256 0.107084 Fe\n0.666368 0.332102 0.674732 Fe\n0.667015 0.333443 0.825849 Fe\n0.666605 0.333854 0.525297 Fe\n0.664827 0.332814 0.975073 Fe\n0.832573 0.167932 0.393519 Fe\n0.831824 0.165897 0.107126 Fe\n0.149215 0.832130 0.049275 O\n0.987844 0.494394 0.352388 O\n0.013381 0.506143 0.647982 O\n0.985841 0.490333 0.147764 O\n0.156702 0.843012 0.449278 O\n0.013516 0.507403 0.852667 O\n0.156698 0.313458 0.449251 O\n0.333297 0.667392 0.249618 O\n0.014469 0.005885 0.141635 O\n0.000128 0.000396 0.357058 O\n0.999562 0.999357 0.643034 O\n0.000209 0.000919 0.857522 O\n0.333102 0.666612 0.555250 O\n0.333233 0.665645 0.945076 O\n0.159510 0.310766 0.051478 O\n0.313629 0.156829 0.550894 O\n0.312777 0.156356 0.949470 O\n0.514177 0.505112 0.148157 O\n0.506998 0.494003 0.352262 O\n0.492937 0.506026 0.647906 O\n0.493971 0.506893 0.852621 O\n0.686297 0.844344 0.051215 O\n0.685921 0.842848 0.449267 O\n0.501019 0.014524 0.146489 O\n0.507039 0.013962 0.352003 O\n0.493009 0.986098 0.648054 O\n0.666459 0.332983 0.444848 O\n0.493405 0.987086 0.852648 O\n0.667695 0.333638 0.750298 O\n0.660570 0.328869 0.055803 O\n0.840681 0.684994 0.949353 O\n0.842859 0.686007 0.550912 O\n0.842357 0.157435 0.949812 O\n0.842925 0.156827 0.550878 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.9604198068196204,
"density_atomic": 0.07606678823120892,
"volume": 762.4878261417587,
"volume_molar": 7.91691209795186,
"formula_full": "Na2 Fe22 O34",
"formula_reduced": "NaFe11O17",
"formula_anonymous": "AB11C17",
"energy": -450.64437746,
"energy_per_atom": -7.769730645862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.65437746,
"band_gap": 1.2633,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 110.0000253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.375000Z",
"spacegroup": 5
}
]
}