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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=54",
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"results": [
{
"id": "mp-1076557",
"created_at": "2022-09-04T14:41:50.418691Z",
"structure_string": "Sr20 Ca12 Ti20 Mn12 O80\n1.0\n0.014781 -0.021786 11.136447\n11.394656 0.009190 0.015060\n-5.692284 15.729049 -5.605613\nSr Ca Ti Mn O\n20 12 20 12 80\ndirect\n0.309292 0.060644 0.610421 Sr\n0.311286 0.557714 0.611696 Sr\n0.807290 0.062952 0.609230 Sr\n0.808195 0.559073 0.613747 Sr\n0.198015 0.433989 0.387354 Sr\n0.198945 0.440591 0.891280 Sr\n0.695745 0.434419 0.389799 Sr\n0.693414 0.936009 0.383707 Sr\n0.695489 0.937098 0.891784 Sr\n0.056670 0.296428 0.611775 Sr\n0.058661 0.806092 0.614373 Sr\n0.561691 0.298662 0.611634 Sr\n0.561702 0.800809 0.611937 Sr\n0.444457 0.200376 0.384630 Sr\n0.445777 0.198761 0.890808 Sr\n0.445041 0.701137 0.385783 Sr\n0.448054 0.704743 0.893476 Sr\n0.942756 0.200921 0.385835 Sr\n0.949878 0.197542 0.889886 Sr\n0.947018 0.705354 0.388041 Sr\n0.304149 0.067923 0.108490 Ca\n0.302638 0.565772 0.104239 Ca\n0.798406 0.067909 0.105192 Ca\n0.802715 0.567150 0.102027 Ca\n0.196550 0.931628 0.391869 Ca\n0.204875 0.936962 0.896472 Ca\n0.696429 0.441294 0.892654 Ca\n0.055992 0.285998 0.104126 Ca\n0.052546 0.788494 0.106112 Ca\n0.547846 0.283622 0.101430 Ca\n0.554160 0.793571 0.109218 Ca\n0.947227 0.704938 0.894798 Ca\n0.006310 0.994492 0.998129 Ti\n0.003325 0.999089 0.496077 Ti\n0.002979 0.495123 0.995429 Ti\n0.005710 0.504303 0.504053 Ti\n0.506890 0.001251 0.006500 Ti\n0.501224 0.998873 0.495526 Ti\n0.506966 0.498071 0.999099 Ti\n0.504317 0.499980 0.498811 Ti\n0.256786 0.251958 0.004390 Ti\n0.256368 0.249391 0.504141 Ti\n0.257316 0.755938 0.007092 Ti\n0.258878 0.751939 0.508868 Ti\n0.756011 0.254789 0.000619 Ti\n0.752270 0.248061 0.497371 Ti\n0.759793 0.752943 0.005125 Ti\n0.757564 0.750681 0.505084 Ti\n0.099855 0.082109 0.244196 Ti\n0.102044 0.585986 0.241922 Ti\n0.606243 0.582763 0.241639 Ti\n0.843147 0.412653 0.242055 Ti\n0.114448 0.094010 0.753783 Mn\n0.110374 0.602544 0.756198 Mn\n0.601923 0.090428 0.244486 Mn\n0.612599 0.098910 0.751541 Mn\n0.616467 0.594768 0.754798 Mn\n0.360542 0.398116 0.244496 Mn\n0.363920 0.408650 0.752869 Mn\n0.353920 0.906115 0.245610 Mn\n0.360712 0.906932 0.756541 Mn\n0.858655 0.409590 0.753722 Mn\n0.856180 0.898313 0.243778 Mn\n0.865293 0.904851 0.753039 Mn\n0.125138 0.119179 0.485924 O\n0.128045 0.121086 0.995278 O\n0.122613 0.619338 0.485227 O\n0.123715 0.623749 0.993835 O\n0.623348 0.121473 0.489912 O\n0.630537 0.128772 0.995189 O\n0.625355 0.621945 0.489665 O\n0.631185 0.620978 0.994755 O\n0.141076 0.385359 0.022851 O\n0.128359 0.373834 0.500346 O\n0.140392 0.885642 0.022971 O\n0.133155 0.871896 0.501212 O\n0.642837 0.385418 0.022407 O\n0.631711 0.377235 0.505013 O\n0.642313 0.880573 0.019839 O\n0.631403 0.872886 0.502875 O\n0.366787 0.114530 0.483882 O\n0.375098 0.116822 0.991894 O\n0.370711 0.619864 0.487737 O\n0.380326 0.618872 0.996261 O\n0.875581 0.118869 0.490307 O\n0.881220 0.122807 0.999127 O\n0.873636 0.619141 0.487707 O\n0.878939 0.615092 0.991301 O\n0.392494 0.387760 0.019347 O\n0.378782 0.375285 0.502717 O\n0.391201 0.888263 0.021255 O\n0.376588 0.874124 0.501347 O\n0.894221 0.390799 0.024416 O\n0.882796 0.380551 0.503660 O\n0.893852 0.888996 0.021306 O\n0.879974 0.875541 0.501884 O\n0.098834 0.110049 0.146988 O\n0.078422 0.075804 0.625334 O\n0.095020 0.612328 0.143953 O\n0.073801 0.585754 0.627100 O\n0.587322 0.099475 0.128253 O\n0.568122 0.079904 0.623119 O\n0.596968 0.608156 0.142299 O\n0.572063 0.581199 0.626317 O\n0.441220 0.419173 0.368517 O\n0.457934 0.414679 0.878534 O\n0.441918 0.914921 0.368711 O\n0.455712 0.916775 0.880486 O\n0.927630 0.411750 0.351624 O\n0.952456 0.409446 0.877978 O\n0.950514 0.916756 0.368420 O\n0.954988 0.909461 0.879514 O\n0.334320 0.280491 0.128084 O\n0.322845 0.293700 0.625579 O\n0.328607 0.778982 0.129599 O\n0.320180 0.793213 0.627630 O\n0.835222 0.288929 0.141084 O\n0.823957 0.298738 0.627100 O\n0.842546 0.777177 0.128117 O\n0.826106 0.791567 0.626619 O\n0.183043 0.199557 0.348642 O\n0.198272 0.215958 0.879284 O\n0.183577 0.703641 0.346242 O\n0.202301 0.721923 0.881603 O\n0.694551 0.203262 0.370050 O\n0.704526 0.223609 0.880266 O\n0.686925 0.693864 0.350206 O\n0.711809 0.712825 0.879790 O\n0.413668 0.072520 0.240011 O\n0.428845 0.071751 0.751902 O\n0.436672 0.564254 0.237407 O\n0.430895 0.576774 0.753777 O\n0.930979 0.067767 0.237859 O\n0.928554 0.071984 0.750266 O\n0.932942 0.559638 0.237836 O\n0.926049 0.584624 0.761596 O\n0.168400 0.436715 0.238796 O\n0.179388 0.432140 0.752105 O\n0.158664 0.930581 0.246765 O\n0.177953 0.924439 0.762137 O\n0.663675 0.421042 0.237669 O\n0.675365 0.422026 0.759320 O\n0.670375 0.920372 0.239581 O\n0.682546 0.931440 0.753672 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.2695581447322315,
"density_atomic": 0.07217532307429494,
"volume": 1995.1417446621065,
"volume_molar": 8.343766960074435,
"formula_full": "Sr20 Ca12 Ti20 Mn12 O80",
"formula_reduced": "Sr5Ca3Ti5Mn3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1175.05648802,
"energy_per_atom": -8.160114500138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1100.08048802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.5299453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.041000Z",
"spacegroup": 1
},
{
"id": "mp-1195410",
"created_at": "2022-09-04T14:41:03.696653Z",
"structure_string": "U8 H72 C16 Se12 N8 O68\n1.0\n11.409376 0.000000 0.000000\n0.000000 11.451869 0.000000\n0.000000 0.000000 17.286588\nU H C Se N O\n8 72 16 12 8 68\ndirect\n0.678335 0.663271 0.458271 U\n0.821665 0.336729 0.958271 U\n0.178335 0.836729 0.541729 U\n0.321665 0.163271 0.041729 U\n0.606602 0.127497 0.509703 U\n0.893398 0.872503 0.009703 U\n0.106602 0.372503 0.490297 U\n0.393398 0.627497 0.990297 U\n0.421782 0.315172 0.454177 H\n0.078218 0.684828 0.954177 H\n0.921782 0.184828 0.545823 H\n0.578218 0.815172 0.045823 H\n0.547215 0.367464 0.440192 H\n0.952785 0.632536 0.940192 H\n0.047215 0.132536 0.559808 H\n0.452785 0.867464 0.059808 H\n0.699837 0.341997 0.154544 H\n0.800163 0.658003 0.654544 H\n0.199837 0.158003 0.845456 H\n0.300163 0.841997 0.345456 H\n0.749094 0.367033 0.244304 H\n0.750906 0.632967 0.744304 H\n0.249094 0.132967 0.755696 H\n0.250906 0.867033 0.255696 H\n0.595051 0.262912 0.281530 H\n0.904949 0.737088 0.781530 H\n0.095051 0.237088 0.718470 H\n0.404949 0.762912 0.218470 H\n0.517297 0.292401 0.193961 H\n0.982703 0.707599 0.693961 H\n0.017297 0.207599 0.806039 H\n0.482703 0.792401 0.306039 H\n0.521307 0.399537 0.269693 H\n0.978693 0.600463 0.769693 H\n0.021307 0.100463 0.730307 H\n0.478693 0.899537 0.230307 H\n0.648749 0.552964 0.248520 H\n0.851251 0.447036 0.748520 H\n0.148749 0.947036 0.751480 H\n0.351251 0.052964 0.251480 H\n0.603592 0.528838 0.149993 H\n0.896408 0.471162 0.649993 H\n0.103592 0.971162 0.850007 H\n0.396408 0.028838 0.350007 H\n0.755992 0.543430 0.172943 H\n0.744008 0.456570 0.672943 H\n0.255992 0.956570 0.827057 H\n0.244008 0.043430 0.327057 H\n0.455953 0.556695 0.786316 H\n0.044047 0.443305 0.286316 H\n0.955953 0.943305 0.213684 H\n0.544047 0.056695 0.713684 H\n0.462065 0.640481 0.707177 H\n0.037935 0.359519 0.207177 H\n0.962065 0.859519 0.292823 H\n0.537935 0.140481 0.792823 H\n0.256204 0.504097 0.763719 H\n0.243796 0.495903 0.263719 H\n0.756204 0.995903 0.236281 H\n0.743796 0.004097 0.736281 H\n0.260106 0.588645 0.675757 H\n0.239894 0.411355 0.175757 H\n0.760106 0.911355 0.324243 H\n0.739894 0.088645 0.824243 H\n0.275501 0.659519 0.767972 H\n0.224499 0.340481 0.267972 H\n0.775501 0.840481 0.232028 H\n0.724499 0.159519 0.732028 H\n0.482629 0.388646 0.722614 H\n0.017371 0.611354 0.222614 H\n0.982629 0.111354 0.277386 H\n0.517371 0.888646 0.777386 H\n0.536633 0.485140 0.648177 H\n0.963367 0.514860 0.148177 H\n0.036633 0.014860 0.351823 H\n0.463367 0.985140 0.851823 H\n0.388744 0.434556 0.646183 H\n0.111256 0.565444 0.146183 H\n0.888744 0.065444 0.353817 H\n0.611256 0.934556 0.853817 H\n0.570351 0.330722 0.239992 C\n0.929649 0.669278 0.739992 C\n0.070351 0.169278 0.760008 C\n0.429649 0.830722 0.260008 C\n0.671177 0.511269 0.193405 C\n0.828823 0.488731 0.693405 C\n0.171177 0.988731 0.806595 C\n0.328823 0.011269 0.306595 C\n0.294172 0.580308 0.734712 C\n0.205828 0.419692 0.234712 C\n0.794172 0.919692 0.265288 C\n0.705828 0.080308 0.765288 C\n0.461171 0.461017 0.683794 C\n0.038829 0.538983 0.183794 C\n0.961171 0.038983 0.316206 C\n0.538829 0.961017 0.816206 C\n0.505524 0.846442 0.597633 Se\n0.994476 0.153558 0.097633 Se\n0.005524 0.653558 0.402367 Se\n0.494476 0.346442 0.902367 Se\n0.854110 0.915443 0.542757 Se\n0.645890 0.084557 0.042757 Se\n0.354110 0.584557 0.457243 Se\n0.145890 0.415443 0.957243 Se\n0.797699 0.360061 0.409958 Se\n0.702301 0.639939 0.909958 Se\n0.297699 0.139939 0.590042 Se\n0.202301 0.860061 0.090042 Se\n0.679396 0.382827 0.206379 N\n0.820604 0.617173 0.706379 N\n0.179396 0.117173 0.793621 N\n0.320604 0.882827 0.293621 N\n0.423892 0.565126 0.730534 N\n0.076108 0.434874 0.230534 N\n0.923892 0.934874 0.269466 N\n0.576108 0.065126 0.769466 N\n0.728536 0.621031 0.553612 O\n0.771464 0.378969 0.053612 O\n0.228536 0.878969 0.446388 O\n0.271464 0.121031 0.946388 O\n0.629013 0.705619 0.363110 O\n0.870987 0.294381 0.863110 O\n0.129013 0.794381 0.636890 O\n0.370987 0.205619 0.136890 O\n0.541025 0.795615 0.509545 O\n0.958975 0.204385 0.009545 O\n0.041025 0.704385 0.490455 O\n0.458975 0.295615 0.990455 O\n0.544607 0.758760 0.668745 O\n0.955393 0.241240 0.168745 O\n0.044607 0.741240 0.331255 O\n0.455393 0.258760 0.831255 O\n0.361127 0.872086 0.602327 O\n0.138873 0.127914 0.102327 O\n0.861127 0.627914 0.397673 O\n0.638873 0.372086 0.897673 O\n0.571593 0.977966 0.607359 O\n0.928407 0.022034 0.107359 O\n0.071593 0.522034 0.392641 O\n0.428407 0.477966 0.892641 O\n0.835713 0.854687 0.627617 O\n0.664287 0.145313 0.127617 O\n0.335713 0.645313 0.372383 O\n0.164287 0.354687 0.872383 O\n0.792078 0.838925 0.469802 O\n0.707922 0.161075 0.969802 O\n0.292078 0.661075 0.530198 O\n0.207922 0.338925 0.030198 O\n0.995847 0.940497 0.520334 O\n0.504153 0.059503 0.020334 O\n0.495847 0.559503 0.479666 O\n0.004153 0.440497 0.979666 O\n0.794846 0.051671 0.539691 O\n0.705154 0.948329 0.039691 O\n0.294846 0.448329 0.460309 O\n0.205154 0.551671 0.960309 O\n0.625173 0.226386 0.590265 O\n0.874827 0.773614 0.090265 O\n0.125173 0.273614 0.409735 O\n0.374827 0.726386 0.909735 O\n0.586069 0.029999 0.429029 O\n0.913931 0.970001 0.929029 O\n0.086069 0.470001 0.570971 O\n0.413931 0.529999 0.070971 O\n0.502426 0.293467 0.441332 O\n0.997574 0.706533 0.941332 O\n0.002426 0.206533 0.558668 O\n0.497574 0.793467 0.058668 O\n0.739236 0.227988 0.428439 O\n0.760764 0.772012 0.928439 O\n0.239236 0.272012 0.571561 O\n0.260764 0.727988 0.071561 O\n0.899317 0.386112 0.478047 O\n0.600683 0.613888 0.978047 O\n0.399317 0.113888 0.521953 O\n0.100683 0.886112 0.021953 O\n0.686469 0.455904 0.419897 O\n0.813531 0.544096 0.919897 O\n0.186469 0.044096 0.580103 O\n0.313531 0.955904 0.080103 O\n0.851896 0.360719 0.321432 O\n0.648104 0.639281 0.821432 O\n0.351896 0.139281 0.678568 O\n0.148104 0.860719 0.178568 O\n",
"nsites": 184,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.1734670800177556,
"density_atomic": 0.08146485288151457,
"volume": 2258.6427580936806,
"volume_molar": 7.392317725975421,
"formula_full": "U8 H72 C16 Se12 N8 O68",
"formula_reduced": "U2H18C4Se3N2O17",
"formula_anonymous": "A2B2C3D4E17F18",
"energy": -1148.54302705,
"energy_per_atom": -6.242081668750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1098.93902705,
"band_gap": 2.307,
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"total_magnetization": 0.2536608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.655000Z",
"spacegroup": 19
},
{
"id": "mp-1202323",
"created_at": "2022-09-04T14:39:44.992316Z",
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{
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{
"id": "mp-1247645",
"created_at": "2022-09-04T14:44:56.112370Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O84\n1.0\n11.231266 -0.038438 -0.122547\n-0.052294 15.562583 -0.020435\n-0.120318 -0.011085 11.183933\nSr Ca Ti Mn O\n4 28 12 20 84\ndirect\n0.981400 0.124179 0.526485 Sr\n0.509897 0.387331 0.990976 Sr\n0.245967 0.385540 0.227353 Sr\n0.227559 0.121794 0.218234 Sr\n0.976451 0.117481 0.019566 Ca\n0.994412 0.620016 0.525155 Ca\n0.989710 0.618342 0.001459 Ca\n0.542091 0.120914 0.480523 Ca\n0.545272 0.123278 0.983639 Ca\n0.534403 0.629059 0.513859 Ca\n0.544127 0.622288 0.971127 Ca\n0.493144 0.376841 0.523374 Ca\n0.536649 0.857218 0.977644 Ca\n0.488248 0.863936 0.501430 Ca\n0.963273 0.388528 0.008106 Ca\n0.953353 0.387564 0.511179 Ca\n0.955575 0.876323 0.997255 Ca\n0.962814 0.867742 0.515737 Ca\n0.233541 0.405005 0.754882 Ca\n0.238091 0.881128 0.276227 Ca\n0.227009 0.863030 0.721098 Ca\n0.749184 0.379936 0.253855 Ca\n0.725313 0.393051 0.762533 Ca\n0.744698 0.859140 0.244164 Ca\n0.719699 0.863503 0.739070 Ca\n0.230144 0.108975 0.740889 Ca\n0.244310 0.620287 0.274400 Ca\n0.264752 0.628201 0.718570 Ca\n0.762033 0.121062 0.247199 Ca\n0.766274 0.127731 0.753021 Ca\n0.766262 0.614343 0.252143 Ca\n0.770695 0.625410 0.750998 Ca\n0.983836 0.992740 0.263687 Ti\n0.980992 0.992048 0.759018 Ti\n0.001712 0.500549 0.258359 Ti\n0.238221 0.968942 0.020685 Ti\n0.230811 0.997905 0.512366 Ti\n0.249733 0.528265 0.005845 Ti\n0.262724 0.240925 0.933261 Ti\n0.260665 0.238690 0.450927 Ti\n0.264453 0.743879 0.977665 Ti\n0.982106 0.253512 0.269425 Ti\n-0.000763 0.259086 0.779044 Ti\n0.998700 0.746848 0.271763 Ti\n0.994977 0.500435 0.756699 Mn\n0.503386 0.986052 0.221441 Mn\n0.502848 0.997655 0.723553 Mn\n0.507340 0.495939 0.248947 Mn\n0.491507 0.503786 0.748077 Mn\n0.231015 0.493149 0.508269 Mn\n0.742587 0.998877 0.988683 Mn\n0.739432 0.995764 0.486579 Mn\n0.752233 0.503482 0.003333 Mn\n0.738150 0.500211 0.506063 Mn\n0.243849 0.745596 0.492834 Mn\n0.747931 0.250729 0.005839 Mn\n0.740939 0.250070 0.503590 Mn\n0.759908 0.747388 0.996990 Mn\n0.748783 0.748568 0.501489 Mn\n0.999928 0.751026 0.751984 Mn\n0.510237 0.257914 0.262008 Mn\n0.508867 0.248376 0.754849 Mn\n0.514345 0.750498 0.263093 Mn\n0.499173 0.748115 0.743720 Mn\n0.097356 0.770012 0.605085 O\n0.568336 0.249473 0.099358 O\n0.568568 0.247951 0.590710 O\n0.606744 0.762690 0.118987 O\n0.605101 0.763822 0.596820 O\n0.387347 0.191407 0.367368 O\n0.390718 0.182194 0.865776 O\n0.408369 0.694967 0.368690 O\n0.411362 0.734257 0.924917 O\n0.911987 0.247644 0.408224 O\n0.925764 0.241197 0.916353 O\n0.910585 0.729057 0.400890 O\n0.915711 0.738696 0.901409 O\n0.157968 0.249099 0.321222 O\n0.179640 0.255966 0.788648 O\n0.164076 0.750071 0.313358 O\n0.176317 0.742420 0.844647 O\n0.657458 0.226494 0.350209 O\n0.661733 0.234122 0.853155 O\n0.663057 0.724696 0.349512 O\n0.644493 0.731146 0.849391 O\n0.356672 0.760609 0.641158 O\n0.854587 0.267025 0.156835 O\n0.888216 0.263526 0.653672 O\n0.890793 0.775352 0.146648 O\n0.848324 0.774016 0.642524 O\n0.360490 0.517493 0.162327 O\n0.345528 0.495299 0.640482 O\n0.355959 0.019975 0.112827 O\n0.360275 0.030130 0.614844 O\n0.867823 0.484248 0.149353 O\n0.845111 0.477903 0.641635 O\n0.861269 0.975563 0.158213 O\n0.858771 0.979286 0.656261 O\n0.167577 0.016287 0.359558 O\n0.231216 0.987265 0.862767 O\n0.155215 0.497179 0.348572 O\n0.161193 0.530584 0.865132 O\n0.625534 0.030416 0.334834 O\n0.629643 0.039529 0.833659 O\n0.631998 0.526683 0.362468 O\n0.638599 0.515327 0.856089 O\n0.391015 0.518146 0.912024 O\n0.892670 0.014309 0.396311 O\n0.898101 0.009608 0.901309 O\n0.904884 0.514859 0.388296 O\n0.893818 0.511063 0.895270 O\n0.120217 0.480249 0.093805 O\n0.091744 0.473191 0.616189 O\n0.101520 0.987814 0.103234 O\n0.108030 0.983209 0.614609 O\n0.612781 0.503315 0.115968 O\n0.594454 0.488862 0.611681 O\n0.596760 0.984881 0.073022 O\n0.597607 0.981704 0.574790 O\n0.009161 0.373315 0.265060 O\n0.020596 0.376915 0.803964 O\n0.016472 0.878404 0.301263 O\n0.024900 0.880076 0.796438 O\n0.464713 0.381405 0.308347 O\n0.484174 0.377710 0.767037 O\n0.453780 0.868743 0.284805 O\n0.500684 0.872606 0.774034 O\n0.480073 0.625740 0.721720 O\n0.994984 0.128249 0.230281 O\n0.016756 0.118191 0.752268 O\n0.011356 0.625543 0.221014 O\n0.985551 0.624919 0.724636 O\n0.174355 0.169530 0.019031 O\n0.201322 0.154599 0.543964 O\n0.220333 0.645067 0.058547 O\n0.215181 0.618671 0.508913 O\n0.757098 0.123830 0.036044 O\n0.750469 0.124566 0.539815 O\n0.764144 0.626601 0.035092 O\n0.751103 0.625517 0.541878 O\n0.279898 0.347647 0.510295 O\n0.292368 0.342520 0.005642 O\n0.276810 0.886892 0.484151 O\n0.257288 0.851052 0.056765 O\n0.743745 0.376232 0.464649 O\n0.747675 0.375821 0.977572 O\n0.755005 0.870990 0.452117 O\n0.747646 0.874766 0.956948 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.814394806269983,
"density_atomic": 0.07572047756777603,
"volume": 1954.557139018674,
"volume_molar": 7.9531204152927994,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O84",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -1189.27933471,
"energy_per_atom": -8.035671180472974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.21133471,
"band_gap": 0.2710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9997689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.739000Z",
"spacegroup": 1
},
{
"id": "mp-1077704",
"created_at": "2022-09-04T14:44:23.536334Z",
"structure_string": "K20 Na12 Ta12 Nb20 O80\n1.0\n-0.027542 0.004242 11.498810\n11.512651 -0.024677 -0.026904\n-5.775876 15.842554 -5.729655\nK Na Ta Nb O\n20 12 12 20 80\ndirect\n0.306471 0.057654 0.122957 K\n0.308506 0.557003 0.120667 K\n0.797792 0.060935 0.111922 K\n0.809982 0.560410 0.123047 K\n0.813275 0.570842 0.625760 K\n0.200342 0.938747 0.386977 K\n0.190161 0.927120 0.876709 K\n0.693676 0.445261 0.384463 K\n0.683466 0.427106 0.877835 K\n0.693948 0.938856 0.378437 K\n0.687485 0.920589 0.873900 K\n0.055875 0.306559 0.122461 K\n0.062475 0.800347 0.116861 K\n0.556638 0.312099 0.120804 K\n0.561713 0.810409 0.123157 K\n0.436666 0.186486 0.380025 K\n0.444942 0.689384 0.383906 K\n0.443935 0.703674 0.889630 K\n0.942994 0.690933 0.381346 K\n0.933351 0.690666 0.872927 K\n0.297008 0.077621 0.605143 Na\n0.302369 0.566472 0.602274 Na\n0.801060 0.063819 0.598886 Na\n0.200356 0.441859 0.391268 Na\n0.196101 0.427616 0.894290 Na\n0.050113 0.281335 0.605995 Na\n0.057656 0.793739 0.609691 Na\n0.549935 0.292865 0.605543 Na\n0.557704 0.792134 0.610019 Na\n0.440864 0.211167 0.895263 Na\n0.951562 0.211142 0.401350 Na\n0.945989 0.211154 0.898706 Na\n0.998488 0.997111 0.999694 Ta\n0.998205 0.496186 0.998654 Ta\n0.497994 0.000081 0.999519 Ta\n0.505097 0.001874 0.504864 Ta\n0.497191 0.499201 0.998476 Ta\n0.505399 0.501187 0.504096 Ta\n0.247236 0.246583 0.998868 Ta\n0.248016 0.745241 0.997521 Ta\n0.255884 0.752844 0.504495 Ta\n0.745823 0.246359 0.997816 Ta\n0.754807 0.250265 0.501666 Ta\n0.749881 0.747219 0.000497 Ta\n0.003650 0.000609 0.501913 Nb\n0.006947 0.502769 0.505532 Nb\n0.252326 0.254624 0.503430 Nb\n0.758497 0.753015 0.504418 Nb\n0.107541 0.098127 0.254260 Nb\n0.085067 0.089103 0.747215 Nb\n0.124416 0.610674 0.253165 Nb\n0.143194 0.564074 0.749645 Nb\n0.622645 0.113460 0.251600 Nb\n0.582040 0.085540 0.746463 Nb\n0.621568 0.614715 0.252454 Nb\n0.589931 0.579619 0.746602 Nb\n0.372310 0.385567 0.253177 Nb\n0.346404 0.423920 0.747604 Nb\n0.371456 0.881287 0.251173 Nb\n0.371612 0.927777 0.745741 Nb\n0.869179 0.384307 0.253868 Nb\n0.867579 0.386340 0.747538 Nb\n0.895709 0.921054 0.253398 Nb\n0.875066 0.938141 0.748454 Nb\n0.127270 0.129677 0.503131 O\n0.117287 0.118326 0.992632 O\n0.133684 0.628996 0.504104 O\n0.118221 0.612566 0.986031 O\n0.627753 0.125705 0.502492 O\n0.614858 0.118976 0.988274 O\n0.627507 0.627636 0.506471 O\n0.624738 0.623147 0.999231 O\n0.122095 0.368848 0.996709 O\n0.133152 0.380128 0.508617 O\n0.120067 0.869464 0.994933 O\n0.141756 0.882129 0.517970 O\n0.618053 0.369275 0.994738 O\n0.633237 0.379328 0.514208 O\n0.623665 0.874124 0.999057 O\n0.637064 0.889191 0.520872 O\n0.380145 0.124419 0.503732 O\n0.368336 0.119341 0.987817 O\n0.377277 0.622107 0.500797 O\n0.368188 0.618045 0.992557 O\n0.874033 0.124651 0.494353 O\n0.868014 0.117367 0.987545 O\n0.881281 0.628669 0.504140 O\n0.871047 0.617899 0.992205 O\n0.368698 0.369665 0.993533 O\n0.381509 0.380532 0.509283 O\n0.372126 0.874603 0.998168 O\n0.388427 0.881321 0.516378 O\n0.871194 0.369428 0.997189 O\n0.885443 0.377565 0.515389 O\n0.869467 0.868439 0.990249 O\n0.883664 0.880807 0.508130 O\n0.051765 0.056829 0.121532 O\n0.061408 0.093388 0.637157 O\n0.062313 0.561486 0.121779 O\n0.091192 0.590025 0.643684 O\n0.557087 0.068168 0.120371 O\n0.563996 0.099808 0.639582 O\n0.556354 0.563260 0.121473 O\n0.562707 0.579785 0.634130 O\n0.443290 0.428994 0.378860 O\n0.430517 0.433969 0.864804 O\n0.442743 0.929061 0.381409 O\n0.434178 0.919558 0.856517 O\n0.937919 0.426099 0.377969 O\n0.932935 0.403372 0.865939 O\n0.949144 0.932891 0.372145 O\n0.937011 0.919935 0.856361 O\n0.307904 0.303822 0.121314 O\n0.319406 0.306528 0.637028 O\n0.306984 0.800998 0.119904 O\n0.340221 0.797201 0.641187 O\n0.804720 0.301179 0.119801 O\n0.826081 0.280907 0.631900 O\n0.822257 0.816492 0.124615 O\n0.849022 0.809255 0.645963 O\n0.188967 0.192456 0.374446 O\n0.174842 0.188147 0.862996 O\n0.192572 0.697976 0.381165 O\n0.194193 0.687091 0.861847 O\n0.689269 0.199511 0.377630 O\n0.673246 0.184928 0.861361 O\n0.686938 0.695750 0.378290 O\n0.671979 0.676444 0.866247 O\n0.491752 0.002663 0.250915 O\n0.408941 0.099721 0.747886 O\n0.494375 0.497440 0.250102 O\n0.415743 0.577497 0.737815 O\n0.944540 0.099312 0.264255 O\n0.911195 0.110102 0.747999 O\n0.993063 0.499169 0.251767 O\n0.974426 0.514197 0.748180 O\n0.234310 0.477727 0.256056 O\n0.172035 0.390888 0.749411 O\n0.238187 0.985662 0.249394 O\n0.197136 0.954654 0.735801 O\n0.744374 0.495593 0.250843 O\n0.718542 0.463342 0.740352 O\n0.736918 0.991841 0.246560 O\n0.698480 0.957628 0.736289 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.044701050062323,
"density_atomic": 0.0687058465479198,
"volume": 2095.891503200755,
"volume_molar": 8.76510670136315,
"formula_full": "K20 Na12 Ta12 Nb20 O80",
"formula_reduced": "K5Na3Ta3Nb5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1152.93955864,
"energy_per_atom": -8.006524712777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1097.97955864,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.2691874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.162000Z",
"spacegroup": 1
},
{
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"structure_string": "Ca32 Mn28 Al4 O94\n1.0\n10.816324 0.000544 -0.037121\n0.000759 15.080975 0.000675\n-0.036703 0.000474 10.670971\nCa Mn Al O\n32 28 4 94\ndirect\n0.022272 0.125288 0.497333 Ca\n0.020617 0.120370 0.992549 Ca\n0.023966 0.625204 0.494926 Ca\n0.023530 0.625080 0.996344 Ca\n0.525407 0.128390 0.497070 Ca\n0.525017 0.125373 0.995976 Ca\n0.523091 0.624452 0.495432 Ca\n0.521911 0.624963 0.996798 Ca\n0.477551 0.376154 0.005581 Ca\n0.476480 0.374532 0.504510 Ca\n0.476121 0.874305 0.002263 Ca\n0.479466 0.870778 0.506745 Ca\n0.974301 0.378201 0.002125 Ca\n0.978568 0.375387 0.503311 Ca\n0.977062 0.874673 0.005313 Ca\n0.974589 0.874961 0.503816 Ca\n0.234342 0.378396 0.251012 Ca\n0.227544 0.375182 0.747216 Ca\n0.228244 0.875681 0.245971 Ca\n0.229018 0.875937 0.747922 Ca\n0.726284 0.373116 0.243963 Ca\n0.727240 0.374638 0.745702 Ca\n0.729772 0.873748 0.245631 Ca\n0.726762 0.875427 0.744972 Ca\n0.264976 0.128269 0.249368 Ca\n0.270938 0.125935 0.750451 Ca\n0.273120 0.625309 0.254132 Ca\n0.272542 0.625176 0.754396 Ca\n0.770698 0.121884 0.255803 Ca\n0.773045 0.124948 0.754775 Ca\n0.773255 0.624937 0.254684 Ca\n0.772820 0.625209 0.754586 Ca\n0.003824 0.002927 0.249849 Mn\n0.997274 0.998722 0.750965 Mn\n0.000411 0.498280 0.249297 Mn\n0.000064 0.500116 0.749281 Mn\n0.498284 0.000216 0.748092 Mn\n0.500661 0.500511 0.250057 Mn\n0.500160 0.499536 0.749990 Mn\n0.250540 0.002344 0.003386 Mn\n0.249265 0.498134 0.999739 Mn\n0.250376 0.500400 0.500737 Mn\n0.750933 0.999160 0.997459 Mn\n0.747666 0.000216 0.498660 Mn\n0.749536 0.500388 0.999755 Mn\n0.750405 0.499365 0.499677 Mn\n0.249399 0.248055 0.497692 Mn\n0.249814 0.750100 0.000251 Mn\n0.250667 0.752452 0.499059 Mn\n0.752258 0.249619 0.001668 Mn\n0.749393 0.249824 0.502694 Mn\n0.749784 0.750083 0.000030 Mn\n0.750431 0.749596 0.500133 Mn\n0.001462 0.249492 0.752103 Mn\n0.000639 0.750513 0.249939 Mn\n0.000116 0.750283 0.749945 Mn\n0.496512 0.248357 0.249501 Mn\n0.502597 0.249262 0.749034 Mn\n0.499458 0.752924 0.251044 Mn\n0.500030 0.749593 0.750518 Mn\n0.513869 0.998832 0.230036 Al\n0.230198 0.996151 0.513312 Al\n0.269559 0.246525 0.985607 Al\n0.985077 0.249000 0.269557 Al\n0.105196 0.267586 0.603959 O\n0.103844 0.770281 0.102886 O\n0.104466 0.771601 0.602655 O\n0.603958 0.268622 0.104038 O\n0.602982 0.269663 0.601851 O\n0.604180 0.771732 0.103877 O\n0.605355 0.768983 0.604598 O\n0.394944 0.229441 0.396099 O\n0.401696 0.229668 0.890715 O\n0.396254 0.730768 0.397208 O\n0.395869 0.729801 0.897052 O\n0.890492 0.229583 0.402746 O\n0.897573 0.229745 0.898530 O\n0.895811 0.729712 0.396752 O\n0.895878 0.729241 0.896975 O\n0.141189 0.233067 0.349794 O\n0.141515 0.231397 0.865117 O\n0.146473 0.730219 0.352771 O\n0.146431 0.729774 0.852959 O\n0.645658 0.229350 0.352294 O\n0.649146 0.229520 0.852593 O\n0.645778 0.730582 0.353742 O\n0.645764 0.729293 0.853582 O\n0.348985 0.268195 0.142464 O\n0.353231 0.269426 0.646580 O\n0.353603 0.770806 0.147292 O\n0.354444 0.771218 0.647003 O\n0.867277 0.270324 0.141454 O\n0.854013 0.271059 0.649154 O\n0.853968 0.770488 0.146925 O\n0.854344 0.770785 0.647038 O\n0.354961 0.480151 0.146158 O\n0.353840 0.479445 0.647625 O\n0.357457 0.983288 0.151313 O\n0.358178 0.981636 0.634290 O\n0.853323 0.479134 0.146902 O\n0.853876 0.479223 0.646881 O\n0.855325 0.980823 0.147029 O\n0.851135 0.979521 0.646898 O\n0.150435 0.019046 0.357053 O\n0.146028 0.020545 0.853775 O\n0.146361 0.519761 0.353244 O\n0.146088 0.520154 0.852618 O\n0.632491 0.020480 0.358535 O\n0.645624 0.020866 0.850736 O\n0.646287 0.520504 0.352858 O\n0.646078 0.520973 0.853095 O\n0.395019 0.021266 0.896277 O\n0.395627 0.520067 0.396654 O\n0.395264 0.518007 0.897217 O\n0.894622 0.022137 0.395214 O\n0.894986 0.019277 0.895835 O\n0.897261 0.518112 0.396771 O\n0.896657 0.519342 0.897766 O\n0.103832 0.479207 0.102895 O\n0.104164 0.479596 0.603133 O\n0.104959 0.980933 0.103785 O\n0.098363 0.979939 0.609199 O\n0.604305 0.479565 0.103346 O\n0.604049 0.479602 0.602976 O\n0.609580 0.979773 0.097403 O\n0.602449 0.979346 0.601462 O\n0.015093 0.370716 0.276939 O\n0.010120 0.375251 0.788911 O\n0.010191 0.876020 0.289487 O\n0.009924 0.874357 0.791543 O\n0.508125 0.374395 0.288743 O\n0.510199 0.374837 0.789875 O\n0.505871 0.880301 0.288228 O\n0.509261 0.875042 0.788695 O\n0.484402 0.120767 0.222436 O\n0.490435 0.124829 0.708930 O\n0.490586 0.626132 0.211371 O\n0.489520 0.624740 0.710595 O\n0.995935 0.130420 0.211837 O\n0.990671 0.124875 0.711526 O\n0.990340 0.624348 0.211001 O\n0.989768 0.625057 0.709982 O\n0.237514 0.129877 0.036666 O\n0.250698 0.120340 0.527788 O\n0.240449 0.624291 0.039018 O\n0.240772 0.626036 0.539197 O\n0.740602 0.125067 0.040326 O\n0.738760 0.124891 0.541267 O\n0.739920 0.625263 0.039875 O\n0.740805 0.624813 0.539308 O\n0.259788 0.374630 0.462641 O\n0.248240 0.370400 0.970681 O\n0.261850 0.879589 0.462023 O\n0.260024 0.876036 0.962511 O\n0.760112 0.374960 0.460065 O\n0.758902 0.375265 0.960809 O\n0.759355 0.875266 0.459726 O\n0.761587 0.874543 0.958628 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.228659917401827,
"density_atomic": 0.09077142802150796,
"volume": 1740.6358305012286,
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"formula_full": "Ca32 Mn28 Al4 O94",
"formula_reduced": "Ca16Mn14Al2O47",
"formula_anonymous": "A2B14C16D47",
"energy": -1208.48702835,
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"total_magnetization": 84.0000072,
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"updated_at": "2021-11-28T01:34:48.931000Z",
"spacegroup": 1
},
{
"id": "mp-1212505",
"created_at": "2022-09-04T14:42:09.685086Z",
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"elements": [
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],
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"formula_full": "K12 Sr6 Ge48 O108",
"formula_reduced": "K2Sr(Ge4O9)2",
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"energy": -1171.3848073,
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"total_magnetization": 4.27e-05,
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"updated_at": "2021-11-28T01:35:37.636000Z",
"spacegroup": 165
}
]
}