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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11533",
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"results": [
{
"id": "mp-1247817",
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"structure_string": "B4 Mo1 Ru2\n1.0\n4.796622 0.482668 -1.524591\n0.381567 3.977228 -0.927671\n-0.664481 -0.018907 4.327847\nB Mo Ru\n4 1 2\ndirect\n0.952588 0.672690 0.148746 B\n0.341375 0.489969 0.790447 B\n0.653012 0.491519 0.164905 B\n0.081251 0.342009 0.886500 B\n0.899392 0.838998 0.676160 Mo\n0.073458 0.184709 0.336720 Ru\n0.498924 0.980106 0.996521 Ru\n",
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"B",
"Mo",
"Ru"
],
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"density": 7.270011363395471,
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"volume": 77.96161629429172,
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"formula_full": "B4 Mo1 Ru2",
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{
"id": "mp-1357695",
"created_at": "2022-09-04T14:46:20.813216Z",
"structure_string": "Ca10 Nb5 In1 O24\n1.0\n8.052986 0.000000 0.000000\n-0.325575 8.082257 0.000000\n-3.827012 -4.045368 8.107488\nCa Nb In O\n10 5 1 24\ndirect\n0.747885 0.250277 0.498338 Ca\n0.001389 0.998801 0.999113 Ca\n0.846600 0.402127 0.739370 Ca\n0.336809 0.886405 0.757347 Ca\n0.638263 0.582851 0.252552 Ca\n0.144349 0.087599 0.258032 Ca\n0.658322 0.108001 0.240823 Ca\n0.157356 0.602255 0.260847 Ca\n0.856252 0.913166 0.738349 Ca\n0.357901 0.418766 0.749752 Ca\n0.995125 0.500708 0.001775 Nb\n0.497102 0.015063 0.995503 Nb\n0.746171 0.749765 0.491735 Nb\n0.255176 0.248573 0.508295 Nb\n0.497663 0.510181 0.001341 Nb\n0.249908 0.749323 0.501688 In\n0.091527 0.538493 0.760515 O\n0.576038 0.033591 0.774599 O\n0.779052 0.826467 0.271812 O\n0.312960 0.350253 0.235559 O\n0.415372 0.945380 0.241469 O\n0.919507 0.478314 0.223766 O\n0.680568 0.648996 0.764716 O\n0.229233 0.169643 0.727378 O\n0.332384 0.522659 0.438029 O\n0.832062 0.000055 0.459599 O\n0.283483 0.571690 0.946476 O\n0.758956 0.082524 0.946645 O\n0.174503 0.989922 0.542415 O\n0.666424 0.480263 0.572119 O\n0.234283 0.912061 0.066479 O\n0.722232 0.428939 0.047595 O\n0.007466 0.712954 0.456197 O\n0.521488 0.241694 0.414553 O\n0.992712 0.767523 0.917546 O\n0.469911 0.272075 0.952923 O\n0.476882 0.769328 0.569402 O\n0.998017 0.278811 0.552228 O\n0.524027 0.714996 0.053080 O\n0.014640 0.239509 0.070039 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"In",
"O"
],
"chemical_system": "Ca-In-Nb-O",
"density": 4.2926386001485,
"density_atomic": 0.07580259557445726,
"volume": 527.6864162350472,
"volume_molar": 7.94450468926851,
"formula_full": "Ca10 Nb5 In1 O24",
"formula_reduced": "Ca10Nb5InO24",
"formula_anonymous": "AB5C10D24",
"energy": -147.40570591,
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"spacegroup": 1
},
{
"id": "mp-867053",
"created_at": "2022-09-04T14:46:20.860965Z",
"structure_string": "Ca18 Sn18 S54\n1.0\n11.726225 0.000000 0.000000\n-3.670130 13.089563 0.000000\n-0.635080 -2.315644 16.233829\nCa Sn S\n18 18 54\ndirect\n0.530901 0.120704 0.959365 Ca\n0.284391 0.112062 0.246939 Ca\n0.970202 0.186663 0.616437 Ca\n0.102814 0.871626 0.414430 Ca\n0.726371 0.893773 0.751473 Ca\n0.434399 0.824458 0.061279 Ca\n0.611387 0.610804 0.959242 Ca\n0.192993 0.549151 0.243680 Ca\n0.927326 0.648891 0.572721 Ca\n0.106289 0.372427 0.445654 Ca\n0.738675 0.439914 0.734258 Ca\n0.367200 0.380459 0.062800 Ca\n0.805010 0.934355 0.059434 Ca\n0.474982 0.921515 0.357908 Ca\n0.102278 0.941941 0.677918 Ca\n0.911851 0.119198 0.336763 Ca\n0.526380 0.046458 0.621980 Ca\n0.185424 0.051059 0.944360 Ca\n0.623014 0.612196 0.191094 Sn\n0.350951 0.697046 0.531017 Sn\n0.955528 0.704783 0.887853 Sn\n0.975938 0.288111 0.105043 Sn\n0.768654 0.379904 0.446826 Sn\n0.418145 0.247207 0.768009 Sn\n0.844527 0.495800 0.061660 Sn\n0.504814 0.494822 0.378513 Sn\n0.094414 0.489712 0.733220 Sn\n0.818194 0.587062 0.315344 Sn\n0.464946 0.463372 0.595518 Sn\n0.182867 0.504255 0.922859 Sn\n0.691913 0.163618 0.168422 Sn\n0.291508 0.205697 0.455868 Sn\n0.922509 0.183803 0.838405 Sn\n0.058966 0.823453 0.176159 Sn\n0.762787 0.877116 0.532375 Sn\n0.263942 0.794134 0.833976 Sn\n0.372474 0.736548 0.253545 S\n0.204607 0.796517 0.552907 S\n0.793624 0.809764 0.891274 S\n0.238548 0.179580 0.097951 S\n0.885766 0.250680 0.478155 S\n0.625572 0.231786 0.754794 S\n0.632850 0.754473 0.104880 S\n0.275271 0.754933 0.353784 S\n0.082768 0.871148 0.830248 S\n0.897859 0.120780 0.166228 S\n0.628831 0.256156 0.631934 S\n0.370872 0.231359 0.909150 S\n0.705968 0.950121 0.308647 S\n0.535501 0.844763 0.503046 S\n0.957415 0.609508 0.742689 S\n0.992738 0.383916 0.246232 S\n0.660166 0.087551 0.318386 S\n0.321486 0.093727 0.672359 S\n0.785833 0.294308 0.033767 S\n0.469282 0.300361 0.392062 S\n0.232099 0.304438 0.572082 S\n0.850099 0.730833 0.432153 S\n0.438520 0.650899 0.650223 S\n0.147802 0.684644 0.950681 S\n0.617510 0.472482 0.073683 S\n0.309080 0.539512 0.423547 S\n0.920936 0.326821 0.753871 S\n0.005605 0.660806 0.230545 S\n0.721035 0.493310 0.573624 S\n0.380087 0.583412 0.994232 S\n0.804012 0.537790 0.909793 S\n0.419959 0.498525 0.225805 S\n0.082504 0.522962 0.565500 S\n0.986694 0.520262 0.449975 S\n0.477552 0.433103 0.752568 S\n0.138846 0.436269 0.065829 S\n0.615960 0.008973 0.060775 S\n0.329614 0.037930 0.433635 S\n0.060591 0.119636 0.759506 S\n0.059483 0.966287 0.276544 S\n0.756015 0.031682 0.630688 S\n0.355802 0.938859 0.946579 S\n0.404900 0.965335 0.203495 S\n0.069722 0.034449 0.535819 S\n0.723752 0.058593 0.870528 S\n0.254749 0.905993 0.123036 S\n0.923030 0.980410 0.451841 S\n0.562738 0.001730 0.801611 S\n0.425515 0.205530 0.117534 S\n0.154249 0.217809 0.343725 S\n0.998866 0.157607 0.975194 S\n0.978924 0.835969 0.040204 S\n0.863125 0.816786 0.642680 S\n0.625096 0.734362 0.836292 S\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.0586408979694175,
"density_atomic": 0.03611920408072311,
"volume": 2491.749258894472,
"volume_molar": 16.67296086187577,
"formula_full": "Ca18 Sn18 S54",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -436.6435533899999,
"energy_per_atom": -4.851595037666666,
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"energy_uncorrected": -409.48155339,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:27.787000Z",
"spacegroup": 1
},
{
"id": "mp-780133",
"created_at": "2022-09-04T14:46:20.983807Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.559334 0.000000 0.000000\n0.013695 5.637938 0.000000\n0.068961 0.056091 15.330984\nMn O F\n12 14 10\ndirect\n0.029918 0.159618 0.410086 Mn\n0.001772 0.843961 0.242572 Mn\n0.002537 0.152388 0.076257 Mn\n0.017280 0.166393 0.745415 Mn\n0.001771 0.850929 0.575956 Mn\n0.054751 0.851801 0.911943 Mn\n0.495365 0.346002 0.586360 Mn\n0.490321 0.356261 0.924990 Mn\n0.510309 0.350852 0.257977 Mn\n0.501486 0.648224 0.086700 Mn\n0.503109 0.637257 0.427260 Mn\n0.493476 0.634486 0.754138 Mn\n0.220419 0.116170 0.300646 O\n0.213923 0.108133 0.635016 O\n0.242423 0.115565 0.970074 O\n0.214018 0.885852 0.133258 O\n0.235359 0.888186 0.468802 O\n0.236747 0.889227 0.803278 O\n0.281564 0.393613 0.478689 O\n0.285340 0.396950 0.816994 O\n0.286881 0.609693 0.977862 O\n0.723207 0.378742 0.029499 O\n0.714223 0.617042 0.197168 O\n0.732542 0.389207 0.364116 O\n0.720719 0.620427 0.530534 O\n0.717664 0.378922 0.694484 O\n0.248798 0.382616 0.153742 F\n0.258377 0.620320 0.320635 F\n0.233972 0.608799 0.644558 F\n0.763459 0.616445 0.866604 F\n0.746411 0.114270 0.181255 F\n0.772133 0.122465 0.515608 F\n0.753737 0.873487 0.356789 F\n0.779797 0.875832 0.011949 F\n0.769629 0.128961 0.858508 F\n0.746561 0.870905 0.690276 F\n",
"nsites": 36,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.522213333585533,
"density_atomic": 0.09135046587444631,
"volume": 394.08666015430106,
"volume_molar": 6.592348164131901,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.75886095,
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"updated_at": "2021-11-28T01:37:32.904000Z",
"spacegroup": 1
},
{
"id": "mp-767328",
"created_at": "2022-09-04T14:46:21.069173Z",
"structure_string": "Li5 Fe5 Si7 O24\n1.0\n7.864131 0.000000 0.000000\n0.067991 7.945955 0.000000\n0.052716 0.159544 9.503743\nLi Fe Si O\n5 5 7 24\ndirect\n0.306750 0.582150 0.734138 Li\n0.740604 0.497190 0.256007 Li\n0.527531 0.255254 0.277888 Li\n0.021230 0.237257 0.980754 Li\n0.239992 0.005213 0.003129 Li\n0.182773 0.615377 0.000692 Fe\n0.830665 0.380476 0.526952 Fe\n0.114831 0.323018 0.257708 Fe\n0.622223 0.180288 0.000859 Fe\n0.335312 0.123611 0.728684 Fe\n0.076438 0.907022 0.246059 Si\n0.674499 0.878505 0.245524 Si\n0.373066 0.827486 0.472154 Si\n0.889631 0.675294 0.767339 Si\n0.602403 0.592042 0.006985 Si\n0.414175 0.428180 0.493105 Si\n0.919819 0.073066 0.761204 Si\n0.377190 0.946300 0.607298 O\n0.876366 0.871578 0.289776 O\n0.869949 0.877609 0.739556 O\n0.548823 0.849485 0.380457 O\n0.200284 0.861767 0.379537 O\n0.140440 0.804454 0.108112 O\n0.646239 0.714012 0.143575 O\n0.749472 0.622152 0.889693 O\n0.083949 0.631790 0.819829 O\n0.366793 0.628124 0.527378 O\n0.415641 0.622175 0.938301 O\n0.851656 0.575140 0.626406 O\n0.106968 0.416912 0.075439 O\n0.609404 0.399972 0.437084 O\n0.619964 0.403535 0.083485 O\n0.930214 0.409128 0.348948 O\n0.316279 0.349981 0.358607 O\n0.367603 0.341387 0.645465 O\n0.882701 0.179422 0.618983 O\n0.819551 0.152713 0.898014 O\n0.434274 0.105124 0.908591 O\n0.103796 0.099510 0.187069 O\n0.117022 0.094196 0.818755 O\n0.621091 0.060335 0.177638 O\n",
"nsites": 41,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.501178944045733,
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"formula_full": "Li5 Fe5 Si7 O24",
"formula_reduced": "Li5Fe5Si7O24",
"formula_anonymous": "A5B5C7D24",
"energy": -314.32831123000005,
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"updated_at": "2021-11-28T01:37:35.228000Z",
"spacegroup": 1
},
{
"id": "mp-775293",
"created_at": "2022-09-04T14:46:21.241168Z",
"structure_string": "Na9 Fe10 Si20 O60\n1.0\n9.808992 0.000000 0.000000\n-1.634225 10.257866 0.000000\n-1.634488 -1.239174 11.081123\nNa Fe Si O\n9 10 20 60\ndirect\n0.990491 0.713042 0.981434 Na\n0.808984 0.487614 0.618474 Na\n0.789793 0.912821 0.580585 Na\n0.608793 0.688298 0.218897 Na\n0.391695 0.311852 0.781982 Na\n0.411544 0.888481 0.820023 Na\n0.210316 0.088279 0.418763 Na\n0.190138 0.510994 0.380438 Na\n0.008016 0.287752 0.018910 Na\n0.868910 0.230090 0.739233 Fe\n0.726518 0.168567 0.454206 Fe\n0.928972 0.969927 0.860240 Fe\n0.669685 0.428596 0.339024 Fe\n0.531973 0.364306 0.062285 Fe\n0.470775 0.629812 0.941303 Fe\n0.329392 0.569251 0.659713 Fe\n0.270616 0.830827 0.540040 Fe\n0.070182 0.030670 0.140401 Fe\n0.131165 0.769805 0.259598 Fe\n0.924338 0.275362 0.269883 Si\n0.861839 0.518585 0.141405 Si\n0.939288 0.681862 0.458820 Si\n0.874541 0.924049 0.329346 Si\n0.736877 0.883720 0.059485 Si\n0.725257 0.475259 0.870755 Si\n0.674107 0.123620 0.930705 Si\n0.661041 0.718052 0.741757 Si\n0.539057 0.082022 0.658315 Si\n0.525823 0.676379 0.470327 Si\n0.473828 0.323961 0.529727 Si\n0.461628 0.918930 0.340144 Si\n0.339854 0.280956 0.258267 Si\n0.328498 0.877581 0.071141 Si\n0.274455 0.523131 0.129913 Si\n0.260925 0.117742 0.941316 Si\n0.125177 0.076129 0.669913 Si\n0.060311 0.318161 0.540707 Si\n0.138591 0.481318 0.858570 Si\n0.074649 0.724480 0.730192 Si\n0.949408 0.155968 0.178486 O\n0.949353 0.406898 0.195450 O\n0.970660 0.064353 0.712814 O\n0.951982 0.663736 0.182356 O\n0.850717 0.044171 0.420875 O\n0.902105 0.290607 0.575956 O\n0.896301 0.910270 0.024256 O\n0.953083 0.700915 0.608557 O\n0.848956 0.536971 0.417791 O\n0.772843 0.268622 0.316219 O\n0.828554 0.134233 0.885789 O\n0.851938 0.793852 0.405529 O\n0.657300 0.250084 0.017099 O\n0.848017 0.500054 0.991668 O\n0.703342 0.491631 0.176294 O\n0.697474 0.109861 0.623032 O\n0.753542 0.896976 0.208572 O\n0.748894 0.356550 0.777819 O\n0.648853 0.736887 0.017610 O\n0.748897 0.607011 0.796467 O\n0.628352 0.336111 0.486994 O\n0.648344 0.990832 0.000443 O\n0.750823 0.863413 0.781308 O\n0.546292 0.063763 0.389493 O\n0.647154 0.698399 0.592062 O\n0.497941 0.314208 0.225184 O\n0.552820 0.102115 0.808020 O\n0.549563 0.556918 0.378359 O\n0.550073 0.808106 0.396734 O\n0.570853 0.464598 0.914214 O\n0.428872 0.534952 0.086786 O\n0.450150 0.193098 0.604625 O\n0.450463 0.443816 0.621656 O\n0.448186 0.894614 0.192204 O\n0.502316 0.690228 0.776504 O\n0.352300 0.300775 0.408131 O\n0.449146 0.936269 0.618978 O\n0.249040 0.136052 0.217721 O\n0.346858 0.004626 0.992163 O\n0.371197 0.664809 0.513404 O\n0.249843 0.391370 0.203440 O\n0.351362 0.262890 0.982722 O\n0.250437 0.642405 0.222105 O\n0.246642 0.100215 0.791475 O\n0.302564 0.889481 0.375771 O\n0.297253 0.509005 0.823680 O\n0.152803 0.500947 0.008198 O\n0.349747 0.755909 0.978828 O\n0.148886 0.207347 0.595477 O\n0.172760 0.865296 0.113594 O\n0.229147 0.735601 0.687036 O\n0.150434 0.463614 0.581599 O\n0.047517 0.298294 0.391183 O\n0.102139 0.091090 0.976164 O\n0.097990 0.709373 0.424078 O\n0.149105 0.956217 0.578349 O\n0.048629 0.336097 0.817843 O\n0.029680 0.935615 0.287171 O\n0.050872 0.592812 0.804205 O\n0.050501 0.844002 0.821829 O\n",
"nsites": 99,
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"elements": [
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"Si",
"O"
],
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"density": 3.4060902161085713,
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"volume": 1114.975122386849,
"volume_molar": 6.7823607382947815,
"formula_full": "Na9 Fe10 Si20 O60",
"formula_reduced": "Na9Fe10(SiO3)20",
"formula_anonymous": "A9B10C20D60",
"energy": -770.3894765699999,
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{
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{
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"structure_string": "Ca32 Ti12 Mn20 O88\n1.0\n10.932562 -0.037064 -0.135601\n-0.051009 15.602211 0.035711\n-0.131854 0.025351 10.946598\nCa Ti Mn O\n32 12 20 88\ndirect\n0.979835 0.116206 0.519399 Ca\n0.982014 0.117494 0.019139 Ca\n0.012143 0.625496 0.506493 Ca\n0.004633 0.624592 0.991445 Ca\n0.542191 0.119567 0.487079 Ca\n0.541702 0.122669 0.986474 Ca\n0.524706 0.623847 0.504152 Ca\n0.528242 0.623713 0.001525 Ca\n0.498496 0.390287 0.001200 Ca\n0.496058 0.391966 0.504568 Ca\n0.504948 0.855779 0.992747 Ca\n0.500175 0.854806 0.494714 Ca\n0.966178 0.389621 0.997869 Ca\n0.963141 0.388241 0.507625 Ca\n0.967336 0.866119 0.007435 Ca\n0.968206 0.866759 0.507968 Ca\n0.239023 0.398433 0.260562 Ca\n0.235264 0.399014 0.756113 Ca\n0.233725 0.858725 0.261147 Ca\n0.230883 0.859222 0.758592 Ca\n0.726357 0.388427 0.254831 Ca\n0.729049 0.389127 0.755951 Ca\n0.725159 0.863090 0.243767 Ca\n0.727313 0.861599 0.745210 Ca\n0.223358 0.118483 0.219734 Ca\n0.225851 0.117894 0.721357 Ca\n0.275609 0.627687 0.270950 Ca\n0.267391 0.627278 0.754156 Ca\n0.773694 0.120328 0.253994 Ca\n0.772952 0.122848 0.754082 Ca\n0.757019 0.624293 0.254965 Ca\n0.767993 0.623322 0.756268 Ca\n0.991060 0.989995 0.260191 Ti\n0.989868 0.992485 0.759874 Ti\n0.998492 0.502195 0.254894 Ti\n0.237306 0.989339 0.006075 Ti\n0.236104 0.991981 0.505194 Ti\n0.249541 0.509506 0.010647 Ti\n0.264775 0.240025 0.930373 Ti\n0.262728 0.235257 0.432811 Ti\n0.251759 0.744374 0.009425 Ti\n0.985045 0.256744 0.272977 Ti\n0.989381 0.256899 0.770755 Ti\n0.000107 0.743504 0.251836 Ti\n0.001395 0.502284 0.749742 Mn\n0.502324 0.993098 0.228324 Mn\n0.503326 0.992396 0.728430 Mn\n0.497716 0.502644 0.256399 Mn\n0.496413 0.504009 0.754675 Mn\n0.250879 0.506899 0.506597 Mn\n0.744112 0.996405 0.991995 Mn\n0.744779 0.994920 0.492257 Mn\n0.748012 0.501610 0.004367 Mn\n0.747188 0.502749 0.506441 Mn\n0.250629 0.748896 0.508401 Mn\n0.746332 0.251851 0.008237 Mn\n0.744661 0.251182 0.506203 Mn\n0.751494 0.746426 0.999770 Mn\n0.750737 0.746470 0.501224 Mn\n0.001081 0.748484 0.751402 Mn\n0.510342 0.253103 0.255660 Mn\n0.514184 0.254310 0.754157 Mn\n0.498443 0.745685 0.254455 Mn\n0.498181 0.745244 0.752318 Mn\n0.109567 0.777370 0.109819 O\n0.109563 0.777022 0.606652 O\n0.560001 0.253707 0.088308 O\n0.580362 0.253740 0.586869 O\n0.608032 0.761935 0.113720 O\n0.612155 0.761414 0.610473 O\n0.390948 0.177907 0.357218 O\n0.391164 0.180499 0.853253 O\n0.397382 0.728824 0.404172 O\n0.390360 0.728077 0.908922 O\n0.917067 0.241333 0.420900 O\n0.929939 0.243192 0.920377 O\n0.898602 0.729495 0.390233 O\n0.894202 0.733072 0.895466 O\n0.171275 0.253054 0.290315 O\n0.173809 0.252332 0.786053 O\n0.149739 0.736665 0.356718 O\n0.147002 0.734347 0.860249 O\n0.659218 0.225985 0.351816 O\n0.661880 0.225778 0.854164 O\n0.643734 0.728335 0.356803 O\n0.643610 0.726306 0.860968 O\n0.352191 0.762433 0.154078 O\n0.351473 0.767839 0.650723 O\n0.855565 0.272646 0.162539 O\n0.856709 0.270556 0.660773 O\n0.860509 0.771210 0.144156 O\n0.861785 0.772550 0.643928 O\n0.356312 0.486900 0.147446 O\n0.353640 0.486764 0.648855 O\n0.364011 0.035967 0.108103 O\n0.365678 0.035856 0.608128 O\n0.862131 0.479429 0.143484 O\n0.859895 0.478026 0.645939 O\n0.861430 0.979219 0.148954 O\n0.860472 0.979257 0.647733 O\n0.167733 0.014701 0.352008 O\n0.170407 0.016323 0.855055 O\n0.151214 0.516094 0.354975 O\n0.146920 0.516806 0.859020 O\n0.635728 0.028090 0.346510 O\n0.634241 0.030029 0.845420 O\n0.641899 0.519358 0.360477 O\n0.640002 0.521861 0.862982 O\n0.393410 0.518005 0.403978 O\n0.388245 0.517628 0.903508 O\n0.896012 0.013105 0.396181 O\n0.894286 0.014921 0.895748 O\n0.901094 0.518088 0.389307 O\n0.896395 0.514237 0.889362 O\n0.113469 0.468504 0.105239 O\n0.108628 0.476301 0.603295 O\n0.109179 0.984777 0.108586 O\n0.109618 0.983925 0.609005 O\n0.606287 0.486031 0.121186 O\n0.605372 0.488222 0.620885 O\n0.602164 0.982480 0.082325 O\n0.602602 0.981331 0.582016 O\n0.013283 0.376286 0.293065 O\n0.016410 0.376233 0.784589 O\n0.014622 0.876165 0.294602 O\n0.017515 0.879669 0.797474 O\n0.492300 0.377733 0.286967 O\n0.497150 0.379034 0.783645 O\n0.498097 0.870464 0.281506 O\n0.500712 0.869609 0.781449 O\n0.487511 0.624849 0.215549 O\n0.481868 0.625348 0.715714 O\n0.998590 0.130420 0.231719 O\n0.999748 0.128444 0.730833 O\n0.999513 0.624872 0.210059 O\n0.993626 0.622203 0.717005 O\n0.185222 0.167613 0.028989 O\n0.184053 0.158637 0.526684 O\n0.226698 0.624798 0.048507 O\n0.229828 0.631569 0.540545 O\n0.756723 0.127014 0.041444 O\n0.755370 0.125671 0.538046 O\n0.753403 0.623687 0.041530 O\n0.750761 0.624571 0.540439 O\n0.290488 0.340905 0.491932 O\n0.286203 0.350220 0.977964 O\n0.281290 0.882660 0.474296 O\n0.281790 0.879868 0.976084 O\n0.746300 0.376592 0.470180 O\n0.745176 0.376697 0.970576 O\n0.752003 0.869745 0.458763 O\n0.748854 0.870380 0.960600 O\n",
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{
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"structure_string": "Ga32 O48\n1.0\n10.115325 -0.123872 0.214253\n-0.126658 10.202628 -0.285879\n0.217729 -0.283360 10.445693\nGa O\n32 48\ndirect\n0.221524 0.693910 0.832574 Ga\n0.555078 0.310351 0.741530 Ga\n0.087518 0.221438 0.939499 Ga\n0.027952 0.916620 0.000792 Ga\n0.261891 0.525007 0.532586 Ga\n0.027763 0.482987 0.771381 Ga\n0.526844 0.682651 0.934265 Ga\n0.874984 0.864122 0.244740 Ga\n0.130350 0.068599 0.637703 Ga\n0.479515 0.039935 0.553392 Ga\n0.799636 0.036831 0.691226 Ga\n0.429539 0.172511 0.268332 Ga\n0.852960 0.398127 0.295473 Ga\n0.947734 0.786687 0.716216 Ga\n0.681283 0.249809 0.476501 Ga\n0.299708 0.802565 0.563432 Ga\n0.617645 0.761595 0.648975 Ga\n0.834459 0.144021 0.154741 Ga\n0.367937 0.404359 0.026469 Ga\n0.363572 0.637652 0.263201 Ga\n0.342327 0.903791 0.066787 Ga\n0.362757 0.141498 0.846105 Ga\n0.071523 0.764032 0.419286 Ga\n0.698773 0.663103 0.361107 Ga\n0.021661 0.332573 0.492886 Ga\n0.579553 0.887144 0.182487 Ga\n0.735445 0.510242 0.657659 Ga\n0.807140 0.287639 0.908675 Ga\n0.625947 0.011246 0.956892 Ga\n0.589425 0.464691 0.181420 Ga\n0.208631 0.363261 0.247603 Ga\n0.109909 0.067486 0.322633 Ga\n0.316307 0.652698 0.661072 O\n0.112305 0.440614 0.608249 O\n0.823469 0.310482 0.082198 O\n0.892809 0.595719 0.729637 O\n0.703346 0.642591 0.533566 O\n0.506649 0.160246 0.427630 O\n0.526199 0.583293 0.316614 O\n0.440155 0.032216 0.951798 O\n0.764528 0.856514 0.713943 O\n0.288431 0.983577 0.591707 O\n0.844693 0.387599 0.503021 O\n0.241897 0.184187 0.271430 O\n0.711145 0.099485 0.562593 O\n0.966999 0.096749 0.002348 O\n0.684923 0.044730 0.121665 O\n0.741066 0.252970 0.305100 O\n0.255809 0.680604 0.414353 O\n0.077534 0.162362 0.498992 O\n0.299177 0.408713 0.403284 O\n0.485666 0.138302 0.707210 O\n0.274331 0.512314 0.160997 O\n0.155658 0.910008 0.368645 O\n0.757926 0.530022 0.236747 O\n0.174779 0.952684 0.091054 O\n0.896348 0.822578 0.076969 O\n0.617243 0.833216 0.997896 O\n0.729990 0.117794 0.850390 O\n0.030671 0.370372 0.313165 O\n0.160935 0.534062 0.873734 O\n0.210875 0.294712 0.046616 O\n0.424214 0.765914 0.159085 O\n0.189142 0.137816 0.801190 O\n0.478320 0.314932 0.162303 O\n0.524174 0.526839 0.026087 O\n0.072832 0.809079 0.849249 O\n0.692517 0.833356 0.301306 O\n0.361628 0.768433 0.916152 O\n0.496864 0.854146 0.559872 O\n0.711137 0.385359 0.804228 O\n0.417463 0.321557 0.867067 O\n0.977263 0.316766 0.834109 O\n0.593261 0.634137 0.767834 O\n0.596445 0.385201 0.586710 O\n0.087429 0.757149 0.592445 O\n0.932010 0.046420 0.271110 O\n0.913267 0.728685 0.351197 O\n0.436709 0.001432 0.207207 O\n0.974057 0.989832 0.690078 O\n",
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{
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{
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"structure_string": "Li3 Co3 P4 O16\n1.0\n5.080643 0.000000 0.000000\n0.577398 7.662255 0.000000\n0.126167 0.285010 8.011150\nLi Co P O\n3 3 4 16\ndirect\n0.088724 0.403225 0.863355 Li\n0.602238 0.895799 0.638324 Li\n0.912058 0.595948 0.140766 Li\n0.484207 0.988553 0.978729 Co\n0.405504 0.099722 0.357838 Co\n0.999014 0.523260 0.513382 Co\n0.534979 0.303950 0.689129 P\n0.463775 0.700696 0.307082 P\n0.965390 0.197113 0.192544 P\n0.032362 0.799109 0.808993 P\n0.939459 0.352614 0.075630 O\n0.055092 0.643820 0.928577 O\n0.183916 0.051691 0.142716 O\n0.538060 0.764020 0.127744 O\n0.069939 0.239414 0.371194 O\n0.441183 0.858312 0.426388 O\n0.687655 0.565501 0.365740 O\n0.302338 0.887192 0.801310 O\n0.693825 0.112407 0.208696 O\n0.953860 0.748080 0.628851 O\n0.548144 0.149967 0.566830 O\n0.808231 0.383436 0.683834 O\n0.460241 0.231675 0.866565 O\n0.317435 0.447733 0.642845 O\n0.196599 0.613510 0.316896 O\n0.815770 0.943250 0.856041 O\n",
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{
"id": "mp-777768",
"created_at": "2022-09-04T14:45:59.948201Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n7.960940 0.000000 0.000000\n1.170500 7.989426 0.000000\n1.545986 1.163519 8.076504\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.303129 0.150664 0.220079 Li\n0.197252 0.347630 0.780954 Li\n0.697035 0.348075 0.281706 Li\n0.198085 0.849738 0.283537 Li\n0.802786 0.151325 0.718139 Li\n0.302162 0.651359 0.717695 Li\n0.803389 0.651172 0.218677 Li\n0.697036 0.848849 0.781389 Li\n0.676553 0.008638 0.080358 Mn\n0.177388 0.508737 0.079674 Mn\n0.323666 0.492406 0.419537 Mn\n0.676258 0.508347 0.580861 Mn\n0.823583 0.491386 0.919343 Mn\n0.322430 0.991319 0.917820 Mn\n0.822922 0.989203 0.419475 Mn\n0.172604 0.011575 0.581702 Fe\n0.004018 0.331408 0.404385 B\n0.497376 0.167436 0.594978 B\n0.501677 0.331739 0.903894 B\n0.001864 0.832926 0.901563 B\n0.998834 0.167839 0.096359 B\n0.498577 0.668583 0.095950 B\n0.499703 0.832514 0.406116 B\n0.998429 0.668053 0.596075 B\n0.132908 0.042751 0.122431 O\n0.167776 0.348304 0.310692 O\n0.473364 0.186693 0.017065 O\n0.026288 0.313406 0.983641 O\n0.332370 0.150959 0.686860 O\n0.632458 0.043463 0.622240 O\n0.131901 0.542600 0.622929 O\n0.525703 0.313279 0.482930 O\n0.026366 0.812868 0.482701 O\n0.833831 0.151767 0.189245 O\n0.333611 0.652832 0.188200 O\n0.367996 0.456899 0.876356 O\n0.632977 0.543789 0.122817 O\n0.667042 0.347305 0.811940 O\n0.165947 0.849175 0.806579 O\n0.979403 0.185644 0.518771 O\n0.473388 0.685669 0.517374 O\n0.868091 0.454098 0.378677 O\n0.365556 0.957582 0.382952 O\n0.664469 0.848141 0.311854 O\n0.975449 0.687840 0.015605 O\n0.525983 0.813772 0.982549 O\n0.833050 0.652548 0.688281 O\n0.867319 0.957696 0.877040 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1239816976099846,
"density_atomic": 0.09344108993165501,
"volume": 513.6926381649478,
"volume_molar": 6.444852863343883,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.66486771,
"energy_per_atom": -7.9096847439583335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.24486771,
"band_gap": 2.9053000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.9972053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.387000Z",
"spacegroup": 1
}
]
}