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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-684010",
"created_at": "2022-09-04T14:44:26.543217Z",
"structure_string": "K32 Ti20 P8 O32 F88\n1.0\n10.984338 0.000000 0.000000\n0.000000 10.435443 0.000000\n0.000000 3.634901 24.803464\nK Ti P O F\n32 20 8 32 88\ndirect\n0.411302 0.703936 0.302633 K\n0.555646 0.155791 0.302508 K\n0.911302 0.796064 0.197367 K\n0.242334 0.700992 0.146838 K\n0.220691 0.541175 0.722493 K\n0.578601 0.786383 0.505832 K\n0.921399 0.286383 0.005832 K\n0.191267 0.279449 0.351558 K\n0.944354 0.655791 0.802508 K\n0.298376 0.387898 0.056096 K\n0.253802 0.569604 0.449841 K\n0.279309 0.041175 0.222493 K\n0.753802 0.930396 0.050159 K\n0.444354 0.844209 0.697492 K\n0.308733 0.779449 0.851558 K\n0.691267 0.220551 0.148442 K\n0.798376 0.112102 0.443904 K\n0.201624 0.887898 0.556096 K\n0.742334 0.799008 0.353162 K\n0.078601 0.713617 0.994168 K\n0.701624 0.612102 0.943904 K\n0.588698 0.296064 0.697367 K\n0.720691 0.958825 0.777507 K\n0.421399 0.213617 0.494168 K\n0.757666 0.299008 0.853162 K\n0.246198 0.069604 0.949841 K\n0.779309 0.458825 0.277507 K\n0.257666 0.200992 0.646838 K\n0.088698 0.203936 0.802633 K\n0.808733 0.720551 0.648442 K\n0.055646 0.344209 0.197492 K\n0.746198 0.430396 0.550159 K\n0.929391 0.744673 0.496347 Ti\n0.570609 0.244673 0.996347 Ti\n0.579490 0.882828 0.183327 Ti\n0.881820 0.954983 0.904919 Ti\n0.381820 0.545017 0.595081 Ti\n0.421145 0.404314 0.195663 Ti\n0.878921 0.546032 0.101883 Ti\n0.118180 0.045017 0.095081 Ti\n0.078855 0.904314 0.695663 Ti\n0.621079 0.046032 0.601883 Ti\n0.429391 0.755327 0.003653 Ti\n0.921145 0.095686 0.304337 Ti\n0.420510 0.117172 0.816673 Ti\n0.378921 0.953968 0.398117 Ti\n0.578855 0.595686 0.804337 Ti\n0.121079 0.453968 0.898117 Ti\n0.070609 0.255327 0.503653 Ti\n0.618180 0.454983 0.404919 Ti\n0.079490 0.617172 0.316673 Ti\n0.920510 0.382828 0.683327 Ti\n0.587769 0.624291 0.113633 P\n0.915900 0.485398 0.424990 P\n0.415900 0.014602 0.075010 P\n0.084100 0.514602 0.575010 P\n0.412231 0.375709 0.886367 P\n0.584100 0.985398 0.924990 P\n0.087769 0.875709 0.386367 P\n0.912231 0.124291 0.613633 P\n0.101967 0.409581 0.538495 O\n0.441864 0.145996 0.039891 O\n0.384012 0.271713 0.849787 O\n0.481265 0.537726 0.137043 O\n0.202481 0.959991 0.390355 O\n0.981265 0.962274 0.362957 O\n0.898033 0.590419 0.461505 O\n0.297519 0.459991 0.890355 O\n0.702481 0.540009 0.109645 O\n0.518735 0.462274 0.862957 O\n0.798461 0.473460 0.392283 O\n0.201539 0.526540 0.607717 O\n0.558136 0.854004 0.960109 O\n0.701539 0.973460 0.892283 O\n0.797519 0.040009 0.609645 O\n0.058136 0.645996 0.539891 O\n0.941864 0.354004 0.460109 O\n0.115988 0.771713 0.349787 O\n0.524339 0.977383 0.113486 O\n0.884012 0.228287 0.650213 O\n0.298461 0.026540 0.107717 O\n0.615988 0.728287 0.150213 O\n0.555381 0.692713 0.056728 O\n0.024339 0.522617 0.386514 O\n0.398033 0.909581 0.038495 O\n0.444619 0.307287 0.943272 O\n0.601967 0.090419 0.961505 O\n0.055381 0.807287 0.443272 O\n0.475661 0.022617 0.886514 O\n0.018735 0.037726 0.637043 O\n0.944619 0.192713 0.556728 O\n0.975661 0.477383 0.613486 O\n0.637891 0.796372 0.249496 F\n0.852776 0.221177 0.249279 F\n0.734251 0.951354 0.162056 F\n0.895969 0.087350 0.844508 F\n0.193533 0.160182 0.546102 F\n0.563833 0.724408 0.849080 F\n0.195500 0.318088 0.453916 F\n0.876182 0.080687 0.951466 F\n0.128684 0.453596 0.973485 F\n0.374772 0.670498 0.642473 F\n0.879596 0.728889 0.092748 F\n0.543831 0.381184 0.033953 F\n0.352486 0.676059 0.535616 F\n0.043831 0.118816 0.466047 F\n0.693533 0.339818 0.953898 F\n0.082067 0.136533 0.278373 F\n0.063833 0.775592 0.650920 F\n0.647224 0.721177 0.749279 F\n0.607975 0.043108 0.678671 F\n0.625228 0.329502 0.357527 F\n0.764262 0.058488 0.334872 F\n0.604031 0.587350 0.344508 F\n0.235738 0.941512 0.665129 F\n0.113205 0.637610 0.887486 F\n0.376182 0.419313 0.548534 F\n0.862109 0.296372 0.749496 F\n0.628684 0.046404 0.526515 F\n0.137891 0.703628 0.250504 F\n0.735738 0.558488 0.834871 F\n0.852486 0.823941 0.964384 F\n0.948021 0.448209 0.901957 F\n0.917933 0.863467 0.721627 F\n0.456169 0.618816 0.966047 F\n0.395969 0.412650 0.655492 F\n0.084121 0.328973 0.699873 F\n0.107975 0.456892 0.821329 F\n0.379596 0.771111 0.407252 F\n0.125228 0.170498 0.142473 F\n0.417933 0.636533 0.778373 F\n0.147514 0.176059 0.035616 F\n0.597774 0.466746 0.760911 F\n0.448021 0.051791 0.598043 F\n0.892025 0.543108 0.178671 F\n0.806467 0.839818 0.453898 F\n0.695500 0.181912 0.046084 F\n0.584121 0.171027 0.800127 F\n0.915879 0.671027 0.300127 F\n0.765749 0.451354 0.662056 F\n0.123818 0.919313 0.048534 F\n0.371316 0.953596 0.473485 F\n0.234251 0.548646 0.337944 F\n0.050038 0.936151 0.913054 F\n0.120404 0.271111 0.907252 F\n0.804500 0.681912 0.546084 F\n0.097774 0.033254 0.739089 F\n0.956169 0.881184 0.533953 F\n0.936167 0.224408 0.349080 F\n0.582067 0.363467 0.221627 F\n0.647514 0.323941 0.464384 F\n0.452597 0.968278 0.783769 F\n0.051979 0.551791 0.098043 F\n0.551979 0.948209 0.401957 F\n0.264262 0.441512 0.165128 F\n0.613205 0.862390 0.612514 F\n0.402226 0.533254 0.239089 F\n0.306467 0.660182 0.046102 F\n0.874772 0.829502 0.857527 F\n0.386795 0.137610 0.387486 F\n0.147224 0.778823 0.750721 F\n0.265749 0.048646 0.837944 F\n0.449962 0.436151 0.413054 F\n0.949962 0.063849 0.086946 F\n0.952597 0.531722 0.716231 F\n0.871316 0.546404 0.026515 F\n0.304500 0.818088 0.953916 F\n0.620404 0.228889 0.592748 F\n0.104031 0.912650 0.155492 F\n0.352776 0.278823 0.250721 F\n0.550038 0.563849 0.586946 F\n0.436167 0.275592 0.150920 F\n0.047403 0.468278 0.283769 F\n0.547403 0.031722 0.216231 F\n0.362109 0.203628 0.750504 F\n0.902226 0.966746 0.260911 F\n0.623818 0.580687 0.451466 F\n0.392025 0.956892 0.321329 F\n0.886795 0.362390 0.112514 F\n0.415879 0.828973 0.199873 F\n",
"nsites": 180,
"nelements": 5,
"elements": [
"K",
"Ti",
"P",
"O",
"F"
],
"chemical_system": "F-K-O-P-Ti",
"density": 2.710071924315754,
"density_atomic": 0.06331044833423076,
"volume": 2843.132606639233,
"volume_molar": 9.512080420292873,
"formula_full": "K32 Ti20 P8 O32 F88",
"formula_reduced": "K8Ti5P2(O4F11)2",
"formula_anonymous": "A2B5C8D8E22",
"energy": -1178.54051275,
"energy_per_atom": -6.547447293055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1115.90051275,
"band_gap": 3.1144,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.248000Z",
"spacegroup": 14
},
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
"energy_per_atom": -7.961634233310812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.30586653,
"band_gap": 2.823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1571901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-1247722",
"created_at": "2022-09-04T14:40:40.158066Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O90\n1.0\n10.869341 -0.001869 -0.101859\n-0.001934 15.187126 0.008099\n-0.099701 0.006147 10.811688\nSr Ca Mn Al O\n4 28 28 4 90\ndirect\n0.002314 0.119452 0.500681 Sr\n0.498677 0.371655 0.990960 Sr\n0.244603 0.376718 0.247991 Sr\n0.257081 0.122980 0.237573 Sr\n0.007120 0.110886 0.004674 Ca\n0.017148 0.629242 0.499085 Ca\n0.019261 0.626847 0.996091 Ca\n0.535000 0.125233 0.495643 Ca\n0.530439 0.123733 0.995170 Ca\n0.524355 0.634107 0.510732 Ca\n0.523878 0.624785 0.979631 Ca\n0.496400 0.371408 0.509050 Ca\n0.480887 0.873272 0.998905 Ca\n0.478985 0.873490 0.508906 Ca\n0.973663 0.383011 0.004597 Ca\n0.961485 0.384381 0.499038 Ca\n0.978721 0.873660 0.006345 Ca\n0.973868 0.872587 0.503031 Ca\n0.234171 0.391119 0.763368 Ca\n0.233157 0.875779 0.245406 Ca\n0.227759 0.872027 0.748180 Ca\n0.738261 0.364627 0.244789 Ca\n0.733473 0.374430 0.749198 Ca\n0.733238 0.874344 0.245347 Ca\n0.728801 0.876065 0.741814 Ca\n0.264435 0.114448 0.758319 Ca\n0.240414 0.634030 0.242277 Ca\n0.268836 0.628476 0.755391 Ca\n0.767295 0.120476 0.255052 Ca\n0.778103 0.122157 0.756020 Ca\n0.777268 0.626761 0.254901 Ca\n0.772099 0.625410 0.755077 Ca\n0.002040 -0.000475 0.250902 Mn\n0.997632 0.995473 0.752778 Mn\n0.000726 0.499010 0.251838 Mn\n0.995398 0.499498 0.751582 Mn\n0.496185 0.000516 0.745205 Mn\n0.512055 0.490600 0.241967 Mn\n0.499108 0.500722 0.746494 Mn\n0.250717 0.000127 -0.000769 Mn\n0.249242 0.501934 0.002412 Mn\n0.237451 0.499242 0.511740 Mn\n0.750579 0.996560 0.995394 Mn\n0.745681 0.998371 0.496584 Mn\n0.753360 0.502483 0.999548 Mn\n0.744240 0.504069 0.500555 Mn\n0.252266 0.240394 0.478433 Mn\n0.249557 0.751367 0.998710 Mn\n0.249874 0.750557 0.498772 Mn\n0.762841 0.246286 0.005630 Mn\n0.749451 0.250544 0.503173 Mn\n0.749054 0.750193 0.998968 Mn\n0.748382 0.750778 0.498536 Mn\n0.004292 0.251211 0.762820 Mn\n0.998404 0.752498 0.250375 Mn\n0.998256 0.750080 0.749526 Mn\n0.501649 0.242828 0.247883 Mn\n0.515328 0.242618 0.751689 Mn\n0.497149 0.760063 0.254032 Mn\n0.499271 0.752025 0.751079 Mn\n0.515656 0.998984 0.228702 Al\n0.227378 0.992969 0.516023 Al\n0.275178 0.247013 0.975182 Al\n0.983255 0.250888 0.270220 Al\n0.106472 0.769900 0.106073 O\n0.104772 0.771195 0.604561 O\n0.616365 0.264870 0.116601 O\n0.606218 0.262738 0.603808 O\n0.601581 0.766099 0.105608 O\n0.603119 0.768223 0.604378 O\n0.403856 0.223019 0.393662 O\n0.408851 0.228165 0.886661 O\n0.389893 0.717559 0.388437 O\n0.394310 0.732354 0.895814 O\n0.886082 0.240433 0.398987 O\n0.908650 0.232186 0.911414 O\n0.891608 0.730761 0.392833 O\n0.893438 0.728782 0.894524 O\n0.131895 0.236861 0.348787 O\n0.174059 0.247029 0.816985 O\n0.139740 0.732049 0.359214 O\n0.145013 0.732674 0.852448 O\n0.647345 0.227474 0.355473 O\n0.661252 0.229578 0.861527 O\n0.640305 0.728322 0.353937 O\n0.643824 0.728113 0.854735 O\n0.359873 0.260336 0.134718 O\n0.352454 0.761276 0.147417 O\n0.356039 0.770287 0.644076 O\n0.876929 0.272340 0.142698 O\n0.868051 0.274464 0.640140 O\n0.854210 0.770712 0.145367 O\n0.854909 0.772846 0.642993 O\n0.361172 0.508054 0.161066 O\n0.357413 0.485228 0.639688 O\n0.359444 0.984939 0.142450 O\n0.355739 0.979076 0.633550 O\n0.852714 0.480698 0.150564 O\n0.848782 0.479502 0.646714 O\n0.860862 0.975606 0.139357 O\n0.854678 0.980427 0.643414 O\n0.146446 0.014502 0.364966 O\n0.143038 0.012718 0.855413 O\n0.154730 0.515609 0.356882 O\n0.147279 0.518773 0.853365 O\n0.633418 0.023594 0.359537 O\n0.641908 0.024734 0.852706 O\n0.623708 0.532905 0.359587 O\n0.645095 0.516670 0.851492 O\n0.392633 0.022589 0.892923 O\n0.392595 0.512566 0.895197 O\n0.884952 0.014489 0.384183 O\n0.890839 0.017116 0.890898 O\n0.893496 0.519232 0.396282 O\n0.896761 0.519276 0.899619 O\n0.104859 0.483530 0.107212 O\n0.094158 0.475694 0.612262 O\n0.109248 0.982617 0.107866 O\n0.098865 0.975532 0.613556 O\n0.609866 0.491875 0.100977 O\n0.599022 0.487969 0.599773 O\n0.613633 0.976689 0.099976 O\n0.602942 0.981264 0.602479 O\n0.011963 0.374782 0.283099 O\n0.010536 0.376037 0.792727 O\n0.011321 0.875111 0.289314 O\n0.006752 0.873159 0.793401 O\n0.494055 0.372923 0.293550 O\n0.497316 0.370763 0.761442 O\n0.493951 0.889967 0.294537 O\n0.511022 0.876374 0.787522 O\n0.493015 0.118754 0.215270 O\n0.480263 0.124970 0.701119 O\n0.487241 0.626464 0.719939 O\n0.992742 0.128006 0.219176 O\n0.999156 0.126322 0.724821 O\n0.998143 0.625785 0.213944 O\n0.988213 0.625088 0.711545 O\n0.220623 0.136954 0.015585 O\n0.241422 0.122229 0.535776 O\n0.235802 0.626146 0.030178 O\n0.238324 0.624916 0.539659 O\n0.750637 0.121491 0.041704 O\n0.751794 0.125395 0.539926 O\n0.740673 0.626687 0.039000 O\n0.743083 0.627290 0.540248 O\n0.268990 0.362959 0.499508 O\n0.248130 0.369041 0.985464 O\n0.262945 0.877348 0.461230 O\n0.264275 0.875883 0.963213 O\n0.741781 0.378775 0.461047 O\n0.754821 0.376198 0.965975 O\n0.753296 0.874176 0.459152 O\n0.758673 0.873627 0.955761 O\n",
"nsites": 154,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.241945946327293,
"density_atomic": 0.08629508863969271,
"volume": 1784.5743300988443,
"volume_molar": 6.97854403411555,
"formula_full": "Sr4 Ca28 Mn28 Al4 O90",
"formula_reduced": "Sr2Ca14Mn14Al2O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -1178.05434703,
"energy_per_atom": -7.6497035521428565,
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"formation_energy": null,
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"energy_uncorrected": -1069.52034703,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 92.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 1
},
{
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"elements": [
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},
{
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"structure_string": "Ca32 Ti8 Mn24 O84\n1.0\n11.030245 -0.064681 -0.161607\n-0.088423 15.548484 -0.014488\n-0.157550 -0.009290 11.037355\nCa Ti Mn O\n32 8 24 84\ndirect\n0.976123 0.118487 0.529803 Ca\n0.979483 0.117272 0.018815 Ca\n0.995756 0.623474 0.514756 Ca\n0.016819 0.620276 0.997967 Ca\n0.538998 0.120433 0.480050 Ca\n0.544414 0.124197 0.983901 Ca\n0.534430 0.628152 0.512481 Ca\n0.532592 0.621897 0.973923 Ca\n0.511155 0.383542 0.987268 Ca\n0.492690 0.377441 0.522448 Ca\n0.519540 0.857138 0.973292 Ca\n0.499400 0.860782 0.498819 Ca\n0.965376 0.392431 0.007812 Ca\n0.961501 0.389560 0.501295 Ca\n0.954941 0.872743 0.998756 Ca\n0.967345 0.866870 0.513927 Ca\n0.244466 0.393393 0.226063 Ca\n0.239102 0.406370 0.770092 Ca\n0.237500 0.882975 0.280227 Ca\n0.232918 0.855915 0.737154 Ca\n0.757131 0.382369 0.250146 Ca\n0.732308 0.388053 0.757395 Ca\n0.741135 0.859215 0.249799 Ca\n0.724898 0.864110 0.740379 Ca\n0.225303 0.121369 0.223783 Ca\n0.223331 0.121322 0.728778 Ca\n0.235565 0.620567 0.269911 Ca\n0.265074 0.626363 0.736882 Ca\n0.768037 0.120741 0.249634 Ca\n0.771054 0.123871 0.751537 Ca\n0.782846 0.621822 0.260908 Ca\n0.772672 0.624119 0.757247 Ca\n0.987744 0.993295 0.262338 Ti\n0.992898 0.991805 0.762250 Ti\n0.237618 0.983804 0.010741 Ti\n0.237736 0.001548 0.511503 Ti\n0.264735 0.237947 0.942468 Ti\n0.255304 0.242654 0.438055 Ti\n0.986959 0.253169 0.271505 Ti\n0.991001 0.259410 0.778106 Ti\n0.006585 0.501266 0.251536 Mn\n0.997157 0.500493 0.757106 Mn\n0.500829 0.989163 0.217796 Mn\n0.500437 0.998167 0.720258 Mn\n0.508447 0.488673 0.246966 Mn\n0.497687 0.500578 0.751144 Mn\n0.258134 0.520920 0.010377 Mn\n0.234319 0.491147 0.512263 Mn\n0.742064 0.997349 0.989320 Mn\n0.743858 0.995915 0.489196 Mn\n0.750322 0.503355 0.004641 Mn\n0.743864 0.499696 0.503897 Mn\n0.263581 0.749512 0.984133 Mn\n0.250279 0.741703 0.495732 Mn\n0.748506 0.250070 0.007361 Mn\n0.745125 0.249656 0.504553 Mn\n0.753647 0.745287 0.001294 Mn\n0.753259 0.745682 0.503113 Mn\n0.001794 0.751623 0.264192 Mn\n0.001770 0.747502 0.752329 Mn\n0.508070 0.257844 0.258578 Mn\n0.510011 0.246855 0.754469 Mn\n0.502153 0.751279 0.262404 Mn\n0.500177 0.744149 0.745147 Mn\n0.108347 0.771057 0.598265 O\n0.569410 0.254954 0.093608 O\n0.565973 0.247421 0.588716 O\n0.590329 0.761446 0.115266 O\n0.608289 0.761308 0.602096 O\n0.383876 0.187602 0.363063 O\n0.389429 0.181940 0.863800 O\n0.395759 0.706024 0.384289 O\n0.407118 0.728536 0.893835 O\n0.926766 0.239215 0.418457 O\n0.927162 0.242487 0.923503 O\n0.894096 0.731257 0.406333 O\n0.904406 0.733320 0.899425 O\n0.167911 0.255780 0.292319 O\n0.175093 0.258489 0.799745 O\n0.164889 0.750313 0.335984 O\n0.150226 0.735825 0.846211 O\n0.657357 0.224088 0.352377 O\n0.662180 0.229546 0.854843 O\n0.652427 0.726127 0.356081 O\n0.646846 0.730562 0.854314 O\n0.352450 0.754942 0.639532 O\n0.851972 0.260819 0.161046 O\n0.864655 0.269114 0.660465 O\n0.870307 0.773596 0.143272 O\n0.856463 0.773301 0.648318 O\n0.362683 0.516679 0.163852 O\n0.356549 0.487118 0.640684 O\n0.355952 0.033111 0.118160 O\n0.365867 0.049960 0.608314 O\n0.859493 0.486892 0.142889 O\n0.853668 0.477999 0.641332 O\n0.859416 0.977207 0.157623 O\n0.864969 0.980984 0.656207 O\n0.175498 0.015975 0.354199 O\n0.183904 0.008718 0.856003 O\n0.163734 0.493190 0.353761 O\n0.154566 0.526688 0.867185 O\n0.629387 0.023651 0.330965 O\n0.629872 0.035453 0.835090 O\n0.625779 0.526571 0.364047 O\n0.642915 0.517333 0.858191 O\n0.396042 0.511060 0.903552 O\n0.899216 0.014219 0.400211 O\n0.900966 0.008088 0.902470 O\n0.898769 0.515714 0.388342 O\n0.891492 0.518311 0.898794 O\n0.112311 0.480063 0.107533 O\n0.099127 0.470133 0.623725 O\n0.107089 0.971939 0.107160 O\n0.111092 0.989159 0.612967 O\n0.612549 0.482542 0.111134 O\n0.603671 0.483533 0.615376 O\n0.592233 0.985816 0.070836 O\n0.598114 0.983530 0.573440 O\n0.994579 0.372137 0.276282 O\n0.012108 0.377785 0.804167 O\n0.015975 0.876982 0.299278 O\n0.020690 0.875877 0.791845 O\n0.454307 0.379882 0.307506 O\n0.492241 0.374634 0.775613 O\n0.452615 0.873498 0.281083 O\n0.496220 0.871147 0.763665 O\n0.488688 0.622590 0.717906 O\n0.003516 0.124070 0.228527 O\n0.004578 0.127690 0.742640 O\n0.010097 0.631115 0.221704 O\n0.988650 0.625775 0.719611 O\n0.183587 0.159318 0.029108 O\n0.180299 0.163636 0.529925 O\n0.224399 0.649247 0.066263 O\n0.217399 0.613022 0.519331 O\n0.757231 0.122352 0.036405 O\n0.755217 0.123259 0.537688 O\n0.740781 0.625042 0.044858 O\n0.751745 0.623866 0.543660 O\n0.273742 0.350023 0.502814 O\n0.299473 0.339309 0.016764 O\n0.289114 0.892708 0.490536 O\n0.296388 0.875022 0.994298 O\n0.745298 0.374937 0.462842 O\n0.749648 0.377115 0.973313 O\n0.752003 0.871130 0.459696 O\n0.744482 0.871930 0.959065 O\n",
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"elements": [
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],
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"volume": 1892.4852098121091,
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"formula_full": "Ca32 Ti8 Mn24 O84",
"formula_reduced": "Ca8Ti2Mn6O21",
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"energy": -1176.98511338,
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"updated_at": "2021-11-28T01:38:30.427000Z",
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},
{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-1220926",
"created_at": "2022-09-04T14:42:26.540453Z",
"structure_string": "Rb12 Na12 Sc8 Mo24 O96\n1.0\n11.001908 0.000000 0.000000\n0.000000 12.709525 -0.004895\n0.000000 -0.007251 18.987957\nRb Na Sc Mo O\n12 12 8 24 96\ndirect\n0.775920 0.341965 0.037405 Rb\n0.714943 0.659365 0.034780 Rb\n0.275920 0.658035 0.462595 Rb\n0.214943 0.340635 0.465220 Rb\n0.224080 0.658035 0.962595 Rb\n0.285057 0.340635 0.965220 Rb\n0.724080 0.341965 0.537405 Rb\n0.785057 0.659365 0.534780 Rb\n0.743855 0.000119 0.066670 Rb\n0.243855 0.999881 0.433330 Rb\n0.256145 0.999881 0.933330 Rb\n0.756145 0.000119 0.566670 Rb\n0.499554 0.328984 0.750031 Na\n0.999554 0.671016 0.749969 Na\n0.500446 0.671016 0.249969 Na\n0.000446 0.328984 0.250031 Na\n0.498427 0.992340 0.247321 Na\n0.998427 0.007660 0.252679 Na\n0.501573 0.007660 0.752679 Na\n0.001573 0.992340 0.747321 Na\n0.571046 0.837559 0.900323 Na\n0.071046 0.162441 0.599677 Na\n0.428954 0.162441 0.099677 Na\n0.928954 0.837559 0.400323 Na\n0.250056 0.498979 0.784252 Sc\n0.750056 0.501021 0.715748 Sc\n0.749944 0.501021 0.215748 Sc\n0.249944 0.498979 0.284252 Sc\n0.925235 0.161735 0.899183 Sc\n0.425235 0.838265 0.600817 Sc\n0.074765 0.838265 0.100817 Sc\n0.574765 0.161735 0.399183 Sc\n0.585217 0.143183 0.910804 Mo\n0.923306 0.861929 0.915459 Mo\n0.085217 0.856817 0.589196 Mo\n0.423306 0.138071 0.584541 Mo\n0.414783 0.856817 0.089196 Mo\n0.076694 0.138071 0.084541 Mo\n0.914783 0.143183 0.410804 Mo\n0.576694 0.861929 0.415459 Mo\n0.212730 0.198198 0.790165 Mo\n0.282595 0.801480 0.785275 Mo\n0.712730 0.801802 0.709835 Mo\n0.782595 0.198520 0.714725 Mo\n0.787270 0.801802 0.209835 Mo\n0.717405 0.198520 0.214725 Mo\n0.287270 0.198198 0.290165 Mo\n0.217405 0.801480 0.285275 Mo\n0.453324 0.533346 0.620967 Mo\n0.046441 0.472122 0.621453 Mo\n0.953324 0.466654 0.879033 Mo\n0.546441 0.527878 0.878547 Mo\n0.546676 0.466654 0.379033 Mo\n0.953559 0.527878 0.378547 Mo\n0.046676 0.533346 0.120967 Mo\n0.453559 0.472122 0.121453 Mo\n0.400306 0.451691 0.553282 O\n0.101085 0.553098 0.553162 O\n0.900306 0.548309 0.946718 O\n0.601085 0.446902 0.946838 O\n0.599694 0.548309 0.446718 O\n0.898915 0.446902 0.446838 O\n0.099694 0.451691 0.053282 O\n0.398915 0.553098 0.053162 O\n0.483715 0.165875 0.982159 O\n0.021956 0.837330 0.991422 O\n0.983715 0.834125 0.517841 O\n0.521956 0.162670 0.508578 O\n0.516285 0.834125 0.017841 O\n0.978044 0.162670 0.008578 O\n0.016285 0.165875 0.482159 O\n0.478044 0.837330 0.491422 O\n0.748420 0.151348 0.938902 O\n0.772291 0.850282 0.945725 O\n0.248420 0.848652 0.561098 O\n0.272291 0.149718 0.554275 O\n0.251580 0.848652 0.061098 O\n0.227709 0.149718 0.054275 O\n0.751580 0.151348 0.438902 O\n0.727709 0.850282 0.445725 O\n0.616429 0.513819 0.632284 O\n0.880322 0.486790 0.633531 O\n0.116429 0.486181 0.867716 O\n0.380322 0.513210 0.866469 O\n0.383571 0.486181 0.367716 O\n0.119678 0.513210 0.366469 O\n0.883571 0.513819 0.132284 O\n0.619678 0.486790 0.133531 O\n0.419244 0.668037 0.597683 O\n0.082566 0.342901 0.597204 O\n0.919244 0.331963 0.902317 O\n0.582566 0.657099 0.902796 O\n0.580756 0.331963 0.402317 O\n0.917434 0.657099 0.402796 O\n0.080756 0.668037 0.097683 O\n0.417434 0.342901 0.097204 O\n0.551206 0.015753 0.877698 O\n0.948461 0.997426 0.884187 O\n0.051206 0.984247 0.622302 O\n0.448461 0.002574 0.615813 O\n0.448794 0.984247 0.122302 O\n0.051539 0.002574 0.115813 O\n0.948794 0.015753 0.377698 O\n0.551539 0.997426 0.384187 O\n0.383411 0.497827 0.704070 O\n0.117656 0.504230 0.706113 O\n0.883411 0.502173 0.795930 O\n0.617656 0.495770 0.793887 O\n0.616589 0.502173 0.295930 O\n0.882344 0.495770 0.293887 O\n0.116589 0.497827 0.204070 O\n0.382344 0.504230 0.206113 O\n0.117016 0.180285 0.868480 O\n0.366784 0.817646 0.863786 O\n0.617016 0.819715 0.631520 O\n0.866784 0.182354 0.636214 O\n0.882984 0.819715 0.131520 O\n0.633216 0.182354 0.136214 O\n0.382984 0.180285 0.368480 O\n0.133216 0.817646 0.363786 O\n0.334133 0.107603 0.795684 O\n0.161877 0.891859 0.793747 O\n0.834133 0.892397 0.704316 O\n0.661877 0.108141 0.706253 O\n0.665867 0.892397 0.204316 O\n0.838123 0.108141 0.206253 O\n0.165867 0.107603 0.295684 O\n0.338123 0.891859 0.293747 O\n0.125573 0.165337 0.716295 O\n0.374996 0.833918 0.707984 O\n0.625573 0.834663 0.783705 O\n0.874996 0.166082 0.792016 O\n0.874427 0.834663 0.283705 O\n0.625004 0.166082 0.292016 O\n0.374427 0.165337 0.216295 O\n0.125004 0.833918 0.207984 O\n0.272650 0.334108 0.787298 O\n0.224559 0.666117 0.786527 O\n0.772650 0.665892 0.712702 O\n0.724559 0.333883 0.713473 O\n0.727350 0.665892 0.212702 O\n0.775441 0.333883 0.213473 O\n0.227350 0.334108 0.287298 O\n0.275441 0.666117 0.286527 O\n0.555105 0.237076 0.844616 O\n0.947500 0.768055 0.848598 O\n0.055105 0.762924 0.655384 O\n0.447500 0.231945 0.651402 O\n0.444895 0.762924 0.155384 O\n0.052500 0.231945 0.151402 O\n0.944895 0.237076 0.344616 O\n0.552500 0.768055 0.348598 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Rb-Sc",
"density": 3.439599655203093,
"density_atomic": 0.05724902353599573,
"volume": 2655.067119257133,
"volume_molar": 10.519202578561949,
"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
"formula_reduced": "Rb3Na3Sc2(MoO4)6",
"formula_anonymous": "A2B3C3D6E24",
"energy": -1175.8240155,
"energy_per_atom": -7.735684312500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1033.0240155,
"band_gap": 3.4467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.113000Z",
"spacegroup": 14
},
{
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},
{
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}