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{
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{
"id": "mp-1247661",
"created_at": "2022-09-04T14:41:00.279206Z",
"structure_string": "Ca32 Ti4 Mn28 O80\n1.0\n11.034405 -0.045242 -0.209710\n-0.058270 15.453449 -0.016838\n-0.206028 -0.006170 11.186111\nCa Ti Mn O\n32 4 28 80\ndirect\n0.995402 0.110719 0.523576 Ca\n0.982429 0.122601 0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.73794374770729,
"density_atomic": 0.07552106434010536,
"volume": 1906.7527882221461,
"volume_molar": 7.974120614719608,
"formula_full": "Ca32 Ti4 Mn28 O80",
"formula_reduced": "Ca8TiMn7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1132.9523685,
"energy_per_atom": -7.86772478125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1031.2883685,
"band_gap": 0.1053000000000001,
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"is_magnetic": true,
"total_magnetization": 116.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.558000Z",
"spacegroup": 1
},
{
"id": "mp-698262",
"created_at": "2022-09-04T14:39:28.135961Z",
"structure_string": "V4 H64 C16 N12 O48\n1.0\n8.043920 0.000000 0.000000\n0.000000 11.343260 0.000000\n0.000000 0.000000 15.918564\nV H C N O\n4 64 16 12 48\ndirect\n0.535550 0.040310 0.242914 V\n0.035550 0.459690 0.757086 V\n0.464450 0.540310 0.257086 V\n0.964450 0.959690 0.742914 V\n0.489318 0.078351 0.012105 H\n0.989318 0.421649 0.987895 H\n0.510682 0.578351 0.487895 H\n0.010682 0.921649 0.512105 H\n0.403977 0.108180 0.925018 H\n0.903977 0.391820 0.074982 H\n0.596023 0.608180 0.574982 H\n0.096023 0.891820 0.425018 H\n0.159312 0.959277 0.165514 H\n0.659312 0.540723 0.834486 H\n0.840688 0.459277 0.334486 H\n0.340688 0.040723 0.665514 H\n0.962035 0.966714 0.170205 H\n0.462035 0.533286 0.829795 H\n0.037965 0.466714 0.329795 H\n0.537965 0.033286 0.670205 H\n0.962282 0.095378 0.421561 H\n0.462282 0.404622 0.578439 H\n0.037718 0.595378 0.078439 H\n0.537718 0.904622 0.921561 H\n0.025681 0.236430 0.404715 H\n0.525681 0.263570 0.595285 H\n0.974319 0.736430 0.095285 H\n0.474319 0.763570 0.904715 H\n0.833358 0.208339 0.445031 H\n0.333358 0.291661 0.554969 H\n0.166642 0.708339 0.054969 H\n0.666642 0.791661 0.945031 H\n0.867885 0.176711 0.344844 H\n0.367885 0.323289 0.655156 H\n0.132115 0.676711 0.155156 H\n0.632115 0.823289 0.844844 H\n0.099064 0.284438 0.160297 H\n0.599064 0.215562 0.839703 H\n0.900936 0.784438 0.339703 H\n0.400936 0.715562 0.660297 H\n0.274101 0.204276 0.170153 H\n0.774101 0.295724 0.829847 H\n0.725899 0.704276 0.329847 H\n0.225899 0.795724 0.670153 H\n0.287221 0.346065 0.139490 H\n0.787221 0.153935 0.860510 H\n0.712779 0.846065 0.360510 H\n0.212779 0.653935 0.639490 H\n0.204183 0.246367 0.071709 H\n0.704183 0.253633 0.928291 H\n0.795817 0.746367 0.428291 H\n0.295817 0.753633 0.571709 H\n0.256194 0.022098 0.469572 H\n0.756194 0.477902 0.530428 H\n0.743806 0.522098 0.030428 H\n0.243806 0.977902 0.969572 H\n0.429047 0.051724 0.525011 H\n0.929047 0.448275 0.474989 H\n0.570953 0.551724 0.974989 H\n0.070953 0.948276 0.025011 H\n0.443674 0.022443 0.418890 H\n0.943674 0.477557 0.581110 H\n0.556326 0.522443 0.081110 H\n0.056326 0.977557 0.918890 H\n0.356298 0.150463 0.451315 H\n0.856298 0.349537 0.548685 H\n0.643702 0.650463 0.048685 H\n0.143702 0.849537 0.951315 H\n0.768912 0.223963 0.189495 C\n0.268912 0.276037 0.810505 C\n0.231088 0.723963 0.310505 C\n0.731088 0.776037 0.689495 C\n0.672344 0.203873 0.106484 C\n0.172344 0.296127 0.893516 C\n0.327656 0.703873 0.393516 C\n0.827656 0.796127 0.606484 C\n0.483634 0.851558 0.124407 C\n0.983634 0.648442 0.875593 C\n0.516366 0.351558 0.375593 C\n0.016366 0.148442 0.624407 C\n0.676007 0.858658 0.129899 C\n0.176007 0.641342 0.870101 C\n0.323993 0.358658 0.370101 C\n0.823993 0.141342 0.629899 C\n0.923317 0.179620 0.403701 N\n0.423317 0.320380 0.596299 N\n0.076683 0.679620 0.096299 N\n0.576683 0.820380 0.903701 N\n0.215871 0.269727 0.134704 N\n0.715871 0.230273 0.865296 N\n0.784129 0.769727 0.365296 N\n0.284129 0.730273 0.634704 N\n0.372586 0.062182 0.466437 N\n0.872586 0.437818 0.533563 N\n0.627414 0.562182 0.033563 N\n0.127414 0.937818 0.966437 N\n0.568694 0.974657 0.336477 O\n0.068694 0.525343 0.663523 O\n0.431306 0.474657 0.163523 O\n0.931306 0.025343 0.836477 O\n0.722207 0.157970 0.252163 O\n0.222207 0.342030 0.747837 O\n0.277793 0.657970 0.247837 O\n0.777793 0.842030 0.752163 O\n0.561948 0.122161 0.111149 O\n0.061948 0.377839 0.888851 O\n0.438052 0.622161 0.388851 O\n0.938052 0.877839 0.611149 O\n0.882906 0.297227 0.193563 O\n0.382906 0.202773 0.806437 O\n0.117094 0.797227 0.306437 O\n0.617094 0.702773 0.693563 O\n0.708789 0.265296 0.044233 O\n0.208789 0.234704 0.955767 O\n0.291211 0.765296 0.455767 O\n0.791211 0.734704 0.544233 O\n0.371291 0.126231 0.258729 O\n0.871291 0.373769 0.741271 O\n0.628709 0.626231 0.241271 O\n0.128709 0.873769 0.758729 O\n0.406170 0.922645 0.176044 O\n0.906170 0.577355 0.823956 O\n0.593830 0.422645 0.323956 O\n0.093830 0.077355 0.676044 O\n0.729884 0.931959 0.184574 O\n0.229884 0.568041 0.815426 O\n0.270116 0.431959 0.315426 O\n0.770116 0.068041 0.684574 O\n0.415689 0.783893 0.074710 O\n0.915689 0.716107 0.925290 O\n0.584311 0.283893 0.425290 O\n0.084311 0.216107 0.574710 O\n0.761673 0.795049 0.082271 O\n0.261673 0.704951 0.917729 O\n0.238327 0.295049 0.417729 O\n0.738327 0.204951 0.582271 O\n0.452434 0.042957 0.957814 O\n0.952434 0.457043 0.042186 O\n0.547566 0.542957 0.542186 O\n0.047566 0.957043 0.457814 O\n0.060163 0.990435 0.137319 O\n0.560163 0.509565 0.862681 O\n0.939837 0.490435 0.362681 O\n0.439837 0.009565 0.637319 O\n",
"nsites": 144,
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"elements": [
"V",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-V",
"density": 1.5965391579385524,
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"volume": 1452.477846808558,
"volume_molar": 6.074323641849205,
"formula_full": "V4 H64 C16 N12 O48",
"formula_reduced": "VH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -912.09423886,
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"updated_at": "2021-11-28T01:34:37.679000Z",
"spacegroup": 19
},
{
"id": "mp-1076203",
"created_at": "2022-09-04T14:46:25.608050Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:36.889000Z",
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},
{
"id": "mp-1076724",
"created_at": "2022-09-04T14:42:21.049390Z",
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{
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"elements": [
"K",
"Sn",
"F"
],
"chemical_system": "F-K-Sn",
"density": 4.146860974446954,
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"volume": 2677.7683527269264,
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"formula_full": "K18 Sn36 F90",
"formula_reduced": "KSn2F5",
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"updated_at": "2021-11-28T01:35:05.424000Z",
"spacegroup": 143
},
{
"id": "mp-1076897",
"created_at": "2022-09-04T14:46:39.001691Z",
"structure_string": "Ca28 Mg4 Mn32 O80\n1.0\n-0.037148 -0.060425 10.929344\n11.177914 0.007597 -0.039049\n-5.560064 14.928690 -5.529729\nCa Mg Mn O\n28 4 32 80\ndirect\n0.306197 0.062722 0.605617 Ca\n0.308385 0.562700 0.607119 Ca\n0.806027 0.062116 0.606301 Ca\n0.803865 0.564462 0.107083 Ca\n0.807060 0.563758 0.608266 Ca\n0.193866 0.433117 0.388637 Ca\n0.205029 0.438156 0.897018 Ca\n0.194022 0.936020 0.387796 Ca\n0.205649 0.938469 0.896754 Ca\n0.692889 0.435023 0.389768 Ca\n0.700463 0.434236 0.894782 Ca\n0.691480 0.935424 0.389997 Ca\n0.701172 0.937380 0.895120 Ca\n0.051739 0.291716 0.110189 Ca\n0.053315 0.291859 0.606114 Ca\n0.053907 0.792914 0.608676 Ca\n0.552739 0.293911 0.108158 Ca\n0.554580 0.292099 0.606093 Ca\n0.555018 0.792588 0.108627 Ca\n0.555441 0.791175 0.607381 Ca\n0.446410 0.204429 0.386634 Ca\n0.451830 0.208340 0.892932 Ca\n0.445741 0.706651 0.387076 Ca\n0.450560 0.703801 0.890259 Ca\n0.948549 0.205430 0.388295 Ca\n0.950297 0.204956 0.894671 Ca\n0.949359 0.708531 0.391214 Ca\n0.955415 0.703328 0.896123 Ca\n0.284308 0.072662 0.114347 Mg\n0.285396 0.573293 0.110727 Mg\n0.780892 0.077796 0.113885 Mg\n0.032842 0.793466 0.114662 Mg\n0.013366 0.995377 0.004052 Mn\n0.004461 0.997185 0.497442 Mn\n0.011226 0.502650 0.003665 Mn\n0.006004 0.498618 0.498108 Mn\n0.509320 0.000908 0.002710 Mn\n0.503083 0.996622 0.496741 Mn\n0.507584 0.503307 0.002709 Mn\n0.505590 0.498080 0.497152 Mn\n0.262140 0.250281 0.005963 Mn\n0.254439 0.248840 0.498485 Mn\n0.263747 0.751371 0.005903 Mn\n0.257056 0.748204 0.500039 Mn\n0.759815 0.245058 0.002476 Mn\n0.753698 0.248892 0.498473 Mn\n0.764232 0.753923 0.003860 Mn\n0.754596 0.747433 0.498475 Mn\n0.096675 0.089750 0.241915 Mn\n0.106822 0.100193 0.752286 Mn\n0.107375 0.603796 0.248472 Mn\n0.111590 0.593736 0.752384 Mn\n0.595751 0.094505 0.244488 Mn\n0.609165 0.096844 0.750169 Mn\n0.595616 0.595061 0.244534 Mn\n0.614927 0.592071 0.752108 Mn\n0.353939 0.406538 0.243542 Mn\n0.356401 0.401576 0.750120 Mn\n0.344630 0.900256 0.238118 Mn\n0.360068 0.909334 0.751234 Mn\n0.858519 0.407037 0.248013 Mn\n0.859828 0.399731 0.751959 Mn\n0.856705 0.913584 0.245875 Mn\n0.862710 0.907126 0.753096 Mn\n0.123557 0.119350 0.487345 O\n0.127840 0.113435 0.987752 O\n0.122998 0.616741 0.481254 O\n0.133622 0.615039 0.987627 O\n0.621912 0.117952 0.485997 O\n0.625354 0.114907 0.983266 O\n0.622434 0.617020 0.482934 O\n0.627273 0.621221 0.985351 O\n0.151011 0.393022 0.031992 O\n0.138017 0.379227 0.515055 O\n0.157322 0.887274 0.036263 O\n0.138227 0.877852 0.514944 O\n0.633163 0.379340 0.012585 O\n0.638058 0.379692 0.515501 O\n0.654072 0.894950 0.025468 O\n0.637107 0.878292 0.513566 O\n0.370669 0.116298 0.484741 O\n0.379853 0.121172 0.981259 O\n0.371466 0.613663 0.480647 O\n0.378458 0.620662 0.978963 O\n0.869886 0.116707 0.483191 O\n0.880932 0.107183 0.985734 O\n0.870065 0.614175 0.479345 O\n0.878342 0.612565 0.985329 O\n0.388230 0.397704 0.022414 O\n0.383863 0.379105 0.508911 O\n0.395450 0.897919 0.027052 O\n0.385798 0.881362 0.513221 O\n0.890241 0.382015 0.019390 O\n0.884242 0.380481 0.510012 O\n0.909844 0.880934 0.030003 O\n0.882578 0.879383 0.508082 O\n0.103011 0.103939 0.135541 O\n0.074664 0.093435 0.632883 O\n0.087414 0.617689 0.134689 O\n0.078629 0.596796 0.629291 O\n0.600322 0.103321 0.135013 O\n0.577701 0.093465 0.631885 O\n0.596074 0.598253 0.133490 O\n0.579396 0.595299 0.629072 O\n0.451381 0.400567 0.366109 O\n0.443464 0.404296 0.868527 O\n0.442064 0.904946 0.365414 O\n0.448973 0.898766 0.873037 O\n0.952174 0.398623 0.368127 O\n0.951049 0.402229 0.870767 O\n0.953333 0.904376 0.366819 O\n0.957945 0.895935 0.875065 O\n0.341995 0.261190 0.131471 O\n0.331482 0.287609 0.633059 O\n0.350475 0.757648 0.130956 O\n0.334131 0.779808 0.630582 O\n0.831361 0.266546 0.130725 O\n0.831398 0.286788 0.633527 O\n0.846406 0.776398 0.132941 O\n0.835727 0.781510 0.630220 O\n0.183784 0.204249 0.363231 O\n0.192149 0.217806 0.871624 O\n0.196031 0.716104 0.366320 O\n0.198514 0.724265 0.874905 O\n0.678867 0.209928 0.363404 O\n0.701631 0.211250 0.868321 O\n0.678507 0.711827 0.362750 O\n0.707119 0.723431 0.873809 O\n0.407723 0.076175 0.235973 O\n0.425925 0.082921 0.750196 O\n0.407513 0.579519 0.234889 O\n0.424305 0.564031 0.750060 O\n0.909219 0.084075 0.235291 O\n0.922892 0.082677 0.751324 O\n0.927900 0.579130 0.248626 O\n0.922469 0.563551 0.751468 O\n0.169432 0.436808 0.248235 O\n0.174571 0.418574 0.750617 O\n0.152294 0.920255 0.237039 O\n0.172551 0.937917 0.752022 O\n0.671015 0.438992 0.248705 O\n0.675683 0.416728 0.751443 O\n0.670812 0.939104 0.249460 O\n0.673121 0.934198 0.750993 O\n",
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],
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{
"id": "mp-1245586",
"created_at": "2022-09-04T14:46:15.282080Z",
"structure_string": "Ca54 Te18 N72\n1.0\n17.307876 -0.000002 0.000006\n-8.653940 14.989059 0.000006\n0.000004 0.000006 9.523187\nCa Te N\n54 18 72\ndirect\n0.999989 0.999999 0.750101 Ca\n0.999999 0.999989 0.250101 Ca\n0.666664 0.333325 0.807923 Ca\n0.333325 0.666664 0.307923 Ca\n0.333333 0.666661 0.830417 Ca\n0.666661 0.333333 0.330417 Ca\n0.657410 0.686988 0.861133 Ca\n0.313026 0.970428 0.861114 Ca\n0.029580 0.342589 0.861134 Ca\n0.686988 0.657410 0.361133 Ca\n0.970428 0.313026 0.361114 Ca\n0.342589 0.029580 0.361134 Ca\n0.682707 0.028918 0.739008 Ca\n0.971094 0.653776 0.739266 Ca\n0.346214 0.317304 0.739122 Ca\n0.028918 0.682707 0.239008 Ca\n0.653776 0.971094 0.239266 Ca\n0.317304 0.346214 0.239122 Ca\n0.765225 0.854633 0.565537 Ca\n0.145359 0.910578 0.565519 Ca\n0.089423 0.234784 0.565522 Ca\n0.854633 0.765225 0.065537 Ca\n0.910578 0.145359 0.065519 Ca\n0.234784 0.089423 0.065522 Ca\n0.776010 0.923497 0.913266 Ca\n0.076529 0.852555 0.913260 Ca\n0.147465 0.223973 0.913269 Ca\n0.923497 0.776010 0.413266 Ca\n0.852555 0.076529 0.413260 Ca\n0.223973 0.147465 0.413269 Ca\n0.823124 0.257427 0.665260 Ca\n0.742579 0.565692 0.665265 Ca\n0.434305 0.176889 0.665272 Ca\n0.257427 0.823124 0.165260 Ca\n0.565692 0.742579 0.165265 Ca\n0.176889 0.434305 0.165272 Ca\n0.479013 0.599731 0.639398 Ca\n0.400274 0.879273 0.639403 Ca\n0.120720 0.520982 0.639411 Ca\n0.599731 0.479013 0.139398 Ca\n0.879273 0.400274 0.139403 Ca\n0.520982 0.120720 0.139411 Ca\n0.480712 0.901969 0.978672 Ca\n0.098052 0.578717 0.978687 Ca\n0.421273 0.519313 0.978669 Ca\n0.901969 0.480712 0.478672 Ca\n0.578717 0.098052 0.478687 Ca\n0.519313 0.421273 0.478669 Ca\n0.739032 0.192382 0.996078 Ca\n0.807584 0.546625 0.996075 Ca\n0.453361 0.260968 0.996079 Ca\n0.192382 0.739032 0.496078 Ca\n0.546625 0.807584 0.496075 Ca\n0.260968 0.453361 0.496079 Ca\n0.895979 0.121419 0.726910 Te\n0.878588 0.774555 0.726911 Te\n0.225440 0.104028 0.726915 Te\n0.121419 0.895979 0.226910 Te\n0.774555 0.878588 0.226911 Te\n0.104028 0.225440 0.226915 Te\n0.889916 0.444687 0.819393 Te\n0.555309 0.445222 0.819380 Te\n0.554769 0.110087 0.819391 Te\n0.444687 0.889916 0.319393 Te\n0.445222 0.555309 0.319380 Te\n0.110087 0.554769 0.319391 Te\n0.558147 0.791522 0.824493 Te\n0.208474 0.766623 0.824554 Te\n0.233377 0.441840 0.824530 Te\n0.791522 0.558147 0.324493 Te\n0.766623 0.208474 0.324554 Te\n0.441840 0.233377 0.324530 Te\n0.995053 0.126008 0.831597 N\n0.873969 0.869043 0.831550 N\n0.130942 0.004951 0.831596 N\n0.126008 0.995053 0.331597 N\n0.869043 0.873969 0.331550 N\n0.004951 0.130942 0.331596 N\n0.629743 0.906733 0.916011 N\n0.093300 0.723051 0.916186 N\n0.276967 0.370244 0.916099 N\n0.906733 0.629743 0.416011 N\n0.723051 0.093300 0.416186 N\n0.370244 0.276967 0.416099 N\n0.935080 0.209687 0.575170 N\n0.790338 0.725384 0.575154 N\n0.274603 0.064928 0.575178 N\n0.209687 0.935080 0.075170 N\n0.725384 0.790338 0.075154 N\n0.064928 0.274603 0.075178 N\n0.658026 0.160554 0.693057 N\n0.839467 0.497489 0.693049 N\n0.502510 0.341979 0.693039 N\n0.160554 0.658026 0.193057 N\n0.497489 0.839467 0.193049 N\n0.341979 0.502510 0.193039 N\n0.795459 0.334182 0.902054 N\n0.665816 0.461271 0.902014 N\n0.538707 0.204539 0.902017 N\n0.334182 0.795459 0.402054 N\n0.461271 0.665816 0.402014 N\n0.204539 0.538707 0.402017 N\n0.626864 0.770001 0.680624 N\n0.229964 0.856841 0.680658 N\n0.143151 0.373132 0.680642 N\n0.770001 0.626864 0.180624 N\n0.856841 0.229964 0.180658 N\n0.373132 0.143151 0.180642 N\n0.587472 0.057427 0.973295 N\n0.942594 0.530097 0.973239 N\n0.469930 0.412516 0.973261 N\n0.057427 0.587472 0.473295 N\n0.530097 0.942594 0.473239 N\n0.412516 0.469930 0.473261 N\n0.969465 0.413579 0.719983 N\n0.586417 0.555883 0.719955 N\n0.444131 0.030534 0.719935 N\n0.413579 0.969465 0.219983 N\n0.555883 0.586417 0.219955 N\n0.030534 0.444131 0.219935 N\n0.823196 0.146396 0.855451 N\n0.853594 0.676799 0.855484 N\n0.323198 0.176800 0.855466 N\n0.146396 0.823196 0.355451 N\n0.676799 0.853594 0.355484 N\n0.176800 0.323198 0.355466 N\n0.513695 0.680641 0.934509 N\n0.319378 0.833069 0.934502 N\n0.166945 0.486300 0.934513 N\n0.680641 0.513695 0.434509 N\n0.833069 0.319378 0.434502 N\n0.486300 0.166945 0.434513 N\n0.814514 0.001714 0.651908 N\n0.998300 0.812789 0.651952 N\n0.187204 0.185499 0.651928 N\n0.001714 0.814514 0.151908 N\n0.812789 0.998300 0.151952 N\n0.185499 0.187204 0.151928 N\n0.458565 0.794808 0.735884 N\n0.205145 0.663726 0.735973 N\n0.336267 0.541423 0.735935 N\n0.794808 0.458565 0.235884 N\n0.663726 0.205145 0.235973 N\n0.541423 0.336267 0.235935 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Ca",
"Te",
"N"
],
"chemical_system": "Ca-N-Te",
"density": 3.6761722460343584,
"density_atomic": 0.0582857064320895,
"volume": 2470.5885681900227,
"volume_molar": 10.33210563728276,
"formula_full": "Ca54 Te18 N72",
"formula_reduced": "Ca3TeN4",
"formula_anonymous": "AB3C4",
"energy": -846.60123988,
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"energy_uncorrected": -820.60923988,
"band_gap": 1.5167000000000002,
"is_gap_direct": true,
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"total_magnetization": 0.0021759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.313000Z",
"spacegroup": 159
},
{
"id": "mp-1076199",
"created_at": "2022-09-04T14:41:14.642397Z",
"structure_string": "Sr20 Ca12 Mn4 Fe28 O80\n1.0\n-0.000718 -0.014359 11.093881\n11.431055 0.006715 -0.000779\n-5.706059 15.512083 -5.566700\nSr Ca Mn Fe O\n20 12 4 28 80\ndirect\n0.306706 0.061489 0.608922 Sr\n0.305969 0.558964 0.608101 Sr\n0.807152 0.065036 0.609488 Sr\n0.809390 0.561738 0.610283 Sr\n0.194060 0.433178 0.386485 Sr\n0.197381 0.439213 0.891831 Sr\n0.694908 0.433919 0.387042 Sr\n0.694414 0.934487 0.386754 Sr\n0.699580 0.937903 0.895044 Sr\n0.059224 0.298122 0.611155 Sr\n0.056925 0.796062 0.608815 Sr\n0.558444 0.300621 0.611641 Sr\n0.556142 0.796543 0.607985 Sr\n0.444206 0.202856 0.386933 Sr\n0.447946 0.204553 0.892764 Sr\n0.444064 0.702745 0.386146 Sr\n0.448666 0.702286 0.893767 Sr\n0.945112 0.202632 0.386648 Sr\n0.948288 0.206510 0.893032 Sr\n0.944953 0.703073 0.386262 Sr\n0.302871 0.066713 0.105551 Ca\n0.302581 0.568611 0.105387 Ca\n0.802358 0.067890 0.105951 Ca\n0.802375 0.567785 0.104912 Ca\n0.196777 0.933008 0.391749 Ca\n0.200449 0.935308 0.898824 Ca\n0.700928 0.439076 0.896163 Ca\n0.053141 0.288021 0.106710 Ca\n0.053677 0.788247 0.107003 Ca\n0.552217 0.288445 0.105723 Ca\n0.552688 0.787697 0.106039 Ca\n0.953477 0.711366 0.897892 Ca\n0.111806 0.601964 0.754077 Mn\n0.615485 0.599492 0.753805 Mn\n0.367241 0.406577 0.752126 Mn\n0.359450 0.903568 0.753703 Mn\n0.008836 0.001743 0.005687 Fe\n0.002804 0.998666 0.496317 Fe\n0.006688 0.502173 0.003599 Fe\n0.002909 0.499811 0.499645 Fe\n0.506686 0.002720 0.005826 Fe\n0.502145 0.999802 0.497088 Fe\n0.507522 0.501188 0.004008 Fe\n0.503495 0.499565 0.499615 Fe\n0.257778 0.252820 0.005955 Fe\n0.252820 0.247642 0.498396 Fe\n0.256212 0.753193 0.004479 Fe\n0.251890 0.749391 0.497983 Fe\n0.758491 0.255386 0.006974 Fe\n0.753701 0.249873 0.499576 Fe\n0.757699 0.750667 0.003503 Fe\n0.753472 0.748724 0.498919 Fe\n0.102908 0.084138 0.245352 Fe\n0.111633 0.084954 0.754144 Fe\n0.102696 0.589590 0.243988 Fe\n0.601652 0.085241 0.243826 Fe\n0.612347 0.093287 0.752311 Fe\n0.602774 0.586424 0.243933 Fe\n0.352226 0.408041 0.243777 Fe\n0.350272 0.907999 0.245997 Fe\n0.852641 0.408422 0.243877 Fe\n0.859902 0.417824 0.756399 Fe\n0.854309 0.907032 0.243497 Fe\n0.862620 0.906726 0.752730 Fe\n0.123129 0.116037 0.486337 O\n0.126724 0.118193 0.990074 O\n0.122199 0.621262 0.489095 O\n0.122894 0.625725 0.992360 O\n0.623597 0.122232 0.490860 O\n0.627172 0.125566 0.994600 O\n0.622967 0.621872 0.491122 O\n0.629569 0.620783 0.993742 O\n0.138197 0.381455 0.018859 O\n0.129406 0.375017 0.504213 O\n0.138134 0.882882 0.017398 O\n0.130924 0.877655 0.503774 O\n0.639115 0.382652 0.017513 O\n0.631422 0.376285 0.506001 O\n0.637917 0.881938 0.018007 O\n0.631822 0.877491 0.507419 O\n0.369509 0.114402 0.486641 O\n0.373501 0.118162 0.992566 O\n0.372342 0.620182 0.490216 O\n0.377425 0.622029 0.996752 O\n0.874223 0.119301 0.491189 O\n0.876825 0.119883 0.993061 O\n0.872453 0.618916 0.489174 O\n0.874913 0.617204 0.989053 O\n0.389189 0.384731 0.018867 O\n0.380349 0.377613 0.504187 O\n0.387041 0.886990 0.018340 O\n0.379979 0.879720 0.504807 O\n0.886930 0.386696 0.017086 O\n0.880201 0.377703 0.505142 O\n0.889064 0.882810 0.015771 O\n0.881942 0.879772 0.506656 O\n0.091402 0.105535 0.140577 O\n0.087297 0.091544 0.642925 O\n0.088921 0.608472 0.139119 O\n0.072146 0.585281 0.634559 O\n0.589087 0.108694 0.140265 O\n0.580938 0.096188 0.639984 O\n0.591716 0.609238 0.140892 O\n0.576253 0.583970 0.635797 O\n0.437953 0.407511 0.356200 O\n0.448646 0.414531 0.869746 O\n0.441676 0.907094 0.357740 O\n0.443153 0.913445 0.868287 O\n0.936978 0.406840 0.355881 O\n0.949867 0.403027 0.864393 O\n0.940815 0.907217 0.356363 O\n0.947192 0.894919 0.862208 O\n0.338360 0.280783 0.140070 O\n0.325320 0.297026 0.633264 O\n0.335678 0.783462 0.141466 O\n0.320422 0.802129 0.636574 O\n0.841572 0.282172 0.140111 O\n0.833635 0.301923 0.642823 O\n0.842312 0.781567 0.139579 O\n0.831593 0.793677 0.639775 O\n0.187081 0.201961 0.355381 O\n0.195330 0.209800 0.861437 O\n0.186778 0.707912 0.355526 O\n0.195486 0.713821 0.870293 O\n0.687227 0.198456 0.356140 O\n0.692715 0.217390 0.861154 O\n0.687443 0.700007 0.356775 O\n0.694778 0.708387 0.868571 O\n0.424377 0.056659 0.239306 O\n0.442981 0.053865 0.752105 O\n0.425416 0.557766 0.238578 O\n0.442498 0.567536 0.751592 O\n0.924617 0.058244 0.238578 O\n0.937168 0.058777 0.752180 O\n0.926107 0.558347 0.239031 O\n0.929494 0.574865 0.760568 O\n0.175870 0.434365 0.239783 O\n0.193080 0.449387 0.752866 O\n0.174747 0.929916 0.247269 O\n0.182198 0.931311 0.760015 O\n0.675580 0.431199 0.239013 O\n0.689672 0.439302 0.759870 O\n0.677033 0.931054 0.239157 O\n0.690134 0.941528 0.753221 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.4722127047912075,
"density_atomic": 0.07322012320085124,
"volume": 1966.6724625003894,
"volume_molar": 8.22470722082859,
"formula_full": "Sr20 Ca12 Mn4 Fe28 O80",
"formula_reduced": "Sr5Ca3MnFe7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1072.7632292,
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"energy_uncorrected": -947.9632292,
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"updated_at": "2021-11-28T01:35:14.868000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:41:31.091272Z",
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{
"id": "mp-1099948",
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{
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"created_at": "2022-09-04T14:43:16.406619Z",
"structure_string": "Sr8 Ca24 Fe12 Co20 O80\n1.0\n-0.040781 0.007927 10.718755\n11.194135 0.012154 -0.041864\n-5.560044 15.331999 -5.327344\nSr Ca Fe Co O\n8 24 12 20 80\ndirect\n0.306980 0.562749 0.608888 Sr\n0.806569 0.063462 0.608633 Sr\n0.199649 0.438414 0.895654 Sr\n0.056291 0.292515 0.607902 Sr\n0.055469 0.795973 0.609478 Sr\n0.557598 0.297019 0.609271 Sr\n0.450385 0.205558 0.893768 Sr\n0.944546 0.201933 0.385297 Sr\n0.302300 0.067084 0.107190 Ca\n0.306969 0.066428 0.604940 Ca\n0.305883 0.567671 0.108911 Ca\n0.806614 0.069152 0.105797 Ca\n0.806332 0.564933 0.108029 Ca\n0.802910 0.566529 0.606902 Ca\n0.192321 0.431800 0.388571 Ca\n0.195827 0.930766 0.388540 Ca\n0.196633 0.932406 0.897861 Ca\n0.695234 0.433813 0.389079 Ca\n0.701228 0.434793 0.897920 Ca\n0.695399 0.930599 0.390371 Ca\n0.700035 0.935774 0.895986 Ca\n0.054089 0.293469 0.108275 Ca\n0.050999 0.791070 0.106746 Ca\n0.555635 0.294762 0.110702 Ca\n0.554142 0.788015 0.106775 Ca\n0.556873 0.789979 0.606701 Ca\n0.447076 0.208867 0.390037 Ca\n0.447547 0.709472 0.388977 Ca\n0.449826 0.712322 0.897099 Ca\n0.950177 0.211193 0.897421 Ca\n0.942562 0.703309 0.387354 Ca\n0.948824 0.711861 0.897448 Ca\n0.107995 0.088706 0.754449 Fe\n0.104978 0.596239 0.752195 Fe\n0.603620 0.090223 0.250194 Fe\n0.606026 0.089072 0.749760 Fe\n0.611787 0.598268 0.754499 Fe\n0.354490 0.410377 0.249294 Fe\n0.361553 0.412190 0.753614 Fe\n0.352414 0.908466 0.248326 Fe\n0.360042 0.908031 0.751564 Fe\n0.854954 0.412424 0.752508 Fe\n0.855998 0.904412 0.247129 Fe\n0.854484 0.906026 0.753679 Fe\n0.006410 0.000356 0.001011 Co\n0.002256 0.996621 0.494746 Co\n0.006405 0.501223 0.002772 Co\n0.999543 0.497993 0.495727 Co\n0.509213 0.001437 0.004333 Co\n0.504257 0.999329 0.495118 Co\n0.508756 0.501350 0.002972 Co\n0.504949 0.494842 0.492683 Co\n0.257232 0.251853 0.004658 Co\n0.253239 0.246461 0.495152 Co\n0.257920 0.752708 0.004625 Co\n0.255259 0.748358 0.496497 Co\n0.757807 0.251731 0.002138 Co\n0.751960 0.249070 0.494757 Co\n0.757169 0.750813 0.001783 Co\n0.752024 0.746262 0.495656 Co\n0.108556 0.092726 0.246042 Co\n0.106262 0.594660 0.248950 Co\n0.608411 0.593774 0.248267 Co\n0.855761 0.408128 0.247735 Co\n0.124818 0.111012 0.489142 O\n0.124768 0.120287 0.989169 O\n0.115377 0.612307 0.483695 O\n0.123587 0.627908 0.992990 O\n0.618675 0.116993 0.482708 O\n0.629539 0.121907 0.992328 O\n0.617904 0.616705 0.486700 O\n0.624273 0.623499 0.988525 O\n0.136372 0.383272 0.019184 O\n0.135435 0.371117 0.503697 O\n0.138615 0.883861 0.016574 O\n0.141776 0.870571 0.505637 O\n0.640365 0.384503 0.017499 O\n0.640995 0.379618 0.510690 O\n0.633983 0.885825 0.013941 O\n0.635226 0.869621 0.506674 O\n0.366669 0.119164 0.482507 O\n0.378947 0.109120 0.993798 O\n0.367928 0.624653 0.484114 O\n0.379603 0.621766 0.993101 O\n0.864269 0.115107 0.482410 O\n0.874078 0.116549 0.987967 O\n0.864786 0.619268 0.484046 O\n0.873764 0.615791 0.987408 O\n0.389554 0.384248 0.019133 O\n0.383497 0.383268 0.502065 O\n0.388713 0.880864 0.016224 O\n0.390539 0.887779 0.509127 O\n0.886915 0.382119 0.014537 O\n0.881166 0.384893 0.506592 O\n0.887240 0.884190 0.015766 O\n0.885911 0.879202 0.502421 O\n0.088073 0.103571 0.140390 O\n0.084404 0.087742 0.639992 O\n0.085596 0.603377 0.142420 O\n0.078357 0.593673 0.638041 O\n0.591541 0.105690 0.143075 O\n0.583979 0.094832 0.638057 O\n0.588798 0.602063 0.141641 O\n0.585633 0.599893 0.640331 O\n0.449339 0.396902 0.358705 O\n0.450079 0.404918 0.863782 O\n0.446074 0.896718 0.357901 O\n0.455417 0.899725 0.861279 O\n0.941553 0.405322 0.356709 O\n0.944409 0.395289 0.859940 O\n0.950633 0.896527 0.358157 O\n0.949182 0.895653 0.862551 O\n0.337818 0.285475 0.142083 O\n0.334921 0.290516 0.642649 O\n0.340287 0.787000 0.141002 O\n0.336592 0.792337 0.639129 O\n0.839764 0.291011 0.142891 O\n0.827431 0.297144 0.637593 O\n0.835687 0.782462 0.139351 O\n0.831816 0.788763 0.642251 O\n0.191617 0.208683 0.352306 O\n0.194831 0.208532 0.863013 O\n0.196736 0.710149 0.355652 O\n0.198422 0.713617 0.862291 O\n0.689539 0.212779 0.362376 O\n0.693988 0.211615 0.859201 O\n0.694047 0.709475 0.354400 O\n0.702958 0.718983 0.862533 O\n0.421956 0.069278 0.248995 O\n0.422115 0.065712 0.744229 O\n0.425147 0.569626 0.249511 O\n0.433031 0.574342 0.758043 O\n0.924278 0.059026 0.240657 O\n0.927954 0.067509 0.757586 O\n0.924218 0.569725 0.248378 O\n0.923873 0.573044 0.752742 O\n0.173737 0.432266 0.249693 O\n0.181059 0.440007 0.751399 O\n0.172352 0.929499 0.248098 O\n0.182805 0.933023 0.759573 O\n0.673913 0.432297 0.249075 O\n0.678575 0.439061 0.758849 O\n0.675387 0.932129 0.250418 O\n0.672144 0.928213 0.751336 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.322325824779365,
"density_atomic": 0.07822605640275453,
"volume": 1840.8188603884348,
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"formula_full": "Sr8 Ca24 Fe12 Co20 O80",
"formula_reduced": "Sr2Ca6Fe3(CoO4)5",
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"total_magnetization": 121.978288,
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"updated_at": "2021-11-28T01:36:10.499000Z",
"spacegroup": 1
},
{
"id": "mp-1076204",
"created_at": "2022-09-04T14:46:28.240641Z",
"structure_string": "La28 Sm4 Cr8 Fe24 O80\n1.0\n0.000156 -0.006159 11.131412\n11.681328 -0.005742 -0.000222\n-5.848811 15.983964 -5.574030\nLa Sm Cr Fe O\n28 4 8 24 80\ndirect\n0.298703 0.064127 0.114289 La\n0.300762 0.062642 0.612481 La\n0.305281 0.563055 0.610796 La\n0.804330 0.064052 0.612543 La\n0.803578 0.564673 0.114735 La\n0.804193 0.561314 0.610607 La\n0.192740 0.436724 0.388674 La\n0.186793 0.437342 0.887644 La\n0.186052 0.937684 0.386052 La\n0.187783 0.935809 0.885658 La\n0.691883 0.437235 0.387877 La\n0.691425 0.934944 0.387680 La\n0.687155 0.935879 0.885305 La\n0.054265 0.299307 0.114160 La\n0.053207 0.300192 0.610711 La\n0.053468 0.799514 0.610957 La\n0.550185 0.298305 0.112974 La\n0.556692 0.299198 0.614259 La\n0.549935 0.800914 0.115167 La\n0.554786 0.797721 0.610358 La\n0.443270 0.200847 0.389375 La\n0.439714 0.203108 0.887859 La\n0.441221 0.699765 0.385408 La\n0.436785 0.699142 0.885367 La\n0.939943 0.200506 0.386733 La\n0.940448 0.202262 0.887739 La\n0.941188 0.700137 0.387879 La\n0.936936 0.698483 0.885328 La\n0.297052 0.566036 0.112241 Sm\n0.800176 0.066055 0.112852 Sm\n0.686808 0.434349 0.887910 Sm\n0.051882 0.797473 0.114046 Sm\n0.998550 0.998293 0.002028 Cr\n0.997711 0.501140 0.000815 Cr\n0.499945 0.999677 0.000804 Cr\n0.500491 0.998924 0.499653 Cr\n0.499492 0.502661 0.001027 Cr\n0.248136 0.751092 0.001097 Cr\n0.749469 0.249461 0.000578 Cr\n0.749928 0.750610 0.001463 Cr\n0.002958 0.000517 0.499548 Fe\n0.004747 0.500383 0.499555 Fe\n0.504261 0.499026 0.499460 Fe\n0.252961 0.251924 0.001627 Fe\n0.254196 0.249459 0.499682 Fe\n0.254536 0.751018 0.499177 Fe\n0.753464 0.248642 0.499668 Fe\n0.753523 0.749830 0.499624 Fe\n0.109458 0.104539 0.250482 Fe\n0.112306 0.106443 0.750613 Fe\n0.114754 0.606652 0.251299 Fe\n0.111525 0.602865 0.747415 Fe\n0.614533 0.104968 0.251351 Fe\n0.612998 0.106576 0.751001 Fe\n0.610144 0.604632 0.249753 Fe\n0.612284 0.603357 0.749351 Fe\n0.361245 0.396798 0.249327 Fe\n0.362994 0.394448 0.748169 Fe\n0.359509 0.893562 0.248739 Fe\n0.362082 0.894427 0.748065 Fe\n0.862901 0.393794 0.250862 Fe\n0.859568 0.394005 0.749044 Fe\n0.863381 0.896698 0.249232 Fe\n0.861493 0.894485 0.748285 Fe\n0.112394 0.118487 0.476089 O\n0.112622 0.114987 0.979705 O\n0.114197 0.618613 0.475796 O\n0.111319 0.618950 0.980402 O\n0.613285 0.112843 0.476987 O\n0.611559 0.117183 0.978444 O\n0.614200 0.615981 0.476581 O\n0.611200 0.614695 0.974230 O\n0.135460 0.387982 0.023437 O\n0.138629 0.386271 0.523846 O\n0.132434 0.881478 0.027762 O\n0.137031 0.886016 0.523207 O\n0.630815 0.380761 0.020093 O\n0.636223 0.381113 0.522397 O\n0.637443 0.886085 0.026426 O\n0.635855 0.884967 0.522107 O\n0.361949 0.105706 0.475707 O\n0.363970 0.110889 0.979074 O\n0.364507 0.609857 0.476049 O\n0.360890 0.611814 0.977927 O\n0.864094 0.110664 0.476746 O\n0.860669 0.108336 0.979093 O\n0.864580 0.609570 0.476514 O\n0.856614 0.606379 0.973884 O\n0.382981 0.397895 0.025351 O\n0.387270 0.387104 0.521548 O\n0.381795 0.890313 0.021873 O\n0.387615 0.891319 0.524204 O\n0.882679 0.389251 0.021683 O\n0.887381 0.389310 0.523212 O\n0.887013 0.892845 0.030912 O\n0.886552 0.888526 0.522492 O\n0.108386 0.124237 0.146589 O\n0.090601 0.115914 0.639835 O\n0.113546 0.624384 0.146377 O\n0.090093 0.615177 0.637795 O\n0.614112 0.122657 0.146597 O\n0.604108 0.122588 0.644905 O\n0.612347 0.624127 0.145993 O\n0.590041 0.612357 0.638439 O\n0.450323 0.383498 0.359124 O\n0.467325 0.378573 0.853666 O\n0.456658 0.876416 0.354385 O\n0.460855 0.877946 0.854511 O\n0.952071 0.385229 0.361843 O\n0.963058 0.379418 0.854816 O\n0.950714 0.885439 0.360434 O\n0.961881 0.877910 0.854634 O\n0.347002 0.274577 0.139298 O\n0.339947 0.272463 0.637571 O\n0.356031 0.769854 0.143623 O\n0.340878 0.774818 0.637507 O\n0.856356 0.271404 0.144779 O\n0.838211 0.275588 0.637954 O\n0.869344 0.770796 0.147053 O\n0.838234 0.773493 0.637619 O\n0.200073 0.223437 0.361338 O\n0.206721 0.225223 0.862101 O\n0.202592 0.729064 0.361716 O\n0.209165 0.724820 0.854586 O\n0.701049 0.226443 0.362196 O\n0.711795 0.229646 0.857311 O\n0.700473 0.722635 0.361178 O\n0.712504 0.728316 0.855045 O\n0.423831 0.067916 0.251007 O\n0.421958 0.069643 0.751326 O\n0.416653 0.565713 0.243432 O\n0.421335 0.567792 0.748550 O\n0.915760 0.068874 0.245370 O\n0.923775 0.068606 0.751212 O\n0.925157 0.566613 0.251184 O\n0.921658 0.566131 0.748544 O\n0.173075 0.433134 0.251638 O\n0.173567 0.430679 0.749501 O\n0.167063 0.928815 0.245421 O\n0.172810 0.933170 0.749135 O\n0.670950 0.431560 0.249820 O\n0.672221 0.432904 0.755820 O\n0.675186 0.932549 0.250739 O\n0.671101 0.931563 0.748254 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.015969694279241,
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"volume": 2077.614775308421,
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"formula_full": "La28 Sm4 Cr8 Fe24 O80",
"formula_reduced": "La7SmCr2(Fe3O10)2",
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"energy": -1229.68977885,
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"updated_at": "2021-11-28T01:37:39.791000Z",
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}
]
}