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{
"id": "mp-1076492",
"created_at": "2022-09-04T14:46:24.257066Z",
"structure_string": "La24 Sm8 Co28 Ag4 O80\n1.0\n0.004316 -0.007451 10.823992\n11.466474 0.006706 0.005732\n-5.726020 15.939615 -5.425231\nLa Sm Co Ag O\n24 8 28 4 80\ndirect\n0.308285 0.063411 0.612151 La\n0.308105 0.563275 0.613894 La\n0.806167 0.067638 0.610594 La\n0.809387 0.566284 0.614734 La\n0.196926 0.432890 0.388216 La\n0.191648 0.435677 0.886220 La\n0.193609 0.933649 0.385599 La\n0.697920 0.434102 0.389413 La\n0.697182 0.934222 0.387502 La\n0.694354 0.934875 0.889972 La\n0.057783 0.295765 0.112185 La\n0.057605 0.296829 0.611899 La\n0.059031 0.800777 0.614610 La\n0.557176 0.295189 0.111900 La\n0.557464 0.296520 0.612970 La\n0.557692 0.796370 0.112974 La\n0.557520 0.794862 0.611984 La\n0.445679 0.204518 0.386367 La\n0.444394 0.200745 0.887496 La\n0.445975 0.704442 0.385566 La\n0.442222 0.700523 0.887555 La\n0.943431 0.201486 0.385049 La\n0.944043 0.205363 0.889438 La\n0.944162 0.700595 0.386172 La\n0.300116 0.066749 0.108568 Sm\n0.300120 0.565652 0.107385 Sm\n0.805184 0.066716 0.111077 Sm\n0.805465 0.564111 0.109211 Sm\n0.193079 0.936990 0.891327 Sm\n0.695109 0.433615 0.891595 Sm\n0.057030 0.791446 0.109101 Sm\n0.944952 0.707717 0.890485 Sm\n0.006538 0.000284 0.002275 Co\n0.007571 0.000359 0.502408 Co\n0.003494 0.501247 0.998795 Co\n0.004029 0.498567 0.495452 Co\n0.508599 0.001864 0.006525 Co\n0.503728 0.998705 0.497108 Co\n0.509132 0.501465 0.005029 Co\n0.505200 0.500283 0.498619 Co\n0.256269 0.251480 0.001647 Co\n0.253970 0.246325 0.495061 Co\n0.259023 0.755386 0.006735 Co\n0.253413 0.746798 0.495543 Co\n0.757134 0.252347 0.003445 Co\n0.754687 0.250524 0.499986 Co\n0.757293 0.748453 0.998813 Co\n0.755762 0.750119 0.500259 Co\n0.107218 0.092955 0.246216 Co\n0.103753 0.099053 0.752426 Co\n0.106126 0.595035 0.246630 Co\n0.599627 0.095118 0.247827 Co\n0.613379 0.099190 0.751319 Co\n0.606255 0.594080 0.247606 Co\n0.620579 0.596178 0.752713 Co\n0.357650 0.405466 0.247368 Co\n0.358179 0.906276 0.246913 Co\n0.856596 0.402977 0.247235 Co\n0.857711 0.407732 0.752912 Co\n0.866130 0.905877 0.752240 Co\n0.119188 0.619602 0.751984 Ag\n0.371283 0.382144 0.751044 Ag\n0.365220 0.881859 0.751127 Ag\n0.868829 0.884284 0.247141 Ag\n0.120406 0.116713 0.481099 O\n0.120983 0.116357 0.983745 O\n0.116817 0.612835 0.472612 O\n0.116960 0.626200 0.986024 O\n0.620357 0.118464 0.484062 O\n0.622311 0.123617 0.988238 O\n0.621590 0.620050 0.484829 O\n0.623798 0.615559 0.983179 O\n0.137704 0.384534 0.018754 O\n0.133827 0.375899 0.508951 O\n0.138832 0.885946 0.022336 O\n0.139793 0.880937 0.519842 O\n0.643651 0.385626 0.022995 O\n0.634631 0.380868 0.514634 O\n0.645854 0.885080 0.024376 O\n0.634631 0.879493 0.513781 O\n0.369687 0.111653 0.478077 O\n0.367457 0.111799 0.985996 O\n0.370717 0.611834 0.476794 O\n0.372212 0.615556 0.991780 O\n0.871275 0.116436 0.486383 O\n0.870927 0.114725 0.987642 O\n0.869175 0.616184 0.480962 O\n0.865477 0.608195 0.973198 O\n0.389933 0.390084 0.024192 O\n0.384426 0.383461 0.510630 O\n0.391494 0.895248 0.030511 O\n0.385302 0.883286 0.511007 O\n0.884123 0.389911 0.017296 O\n0.884233 0.385203 0.513793 O\n0.890715 0.885761 0.018468 O\n0.886866 0.884573 0.518631 O\n0.097777 0.110751 0.138610 O\n0.087663 0.105728 0.640362 O\n0.094855 0.609602 0.138106 O\n0.085279 0.603965 0.623259 O\n0.602572 0.111146 0.142347 O\n0.589588 0.107870 0.638487 O\n0.603895 0.608996 0.141245 O\n0.590276 0.606815 0.638541 O\n0.449892 0.391865 0.357341 O\n0.467655 0.395728 0.878244 O\n0.445983 0.891603 0.358006 O\n0.462739 0.895792 0.879053 O\n0.942795 0.390884 0.358026 O\n0.950003 0.389403 0.862151 O\n0.955969 0.894553 0.375074 O\n0.957343 0.890980 0.863014 O\n0.338102 0.276921 0.139855 O\n0.334027 0.271041 0.622469 O\n0.335428 0.774468 0.140378 O\n0.336441 0.767935 0.623514 O\n0.841745 0.277923 0.139136 O\n0.832159 0.284336 0.640032 O\n0.849500 0.762496 0.123684 O\n0.837089 0.780592 0.640256 O\n0.200500 0.214583 0.357497 O\n0.200832 0.220627 0.863119 O\n0.196293 0.719079 0.356394 O\n0.212673 0.736075 0.879740 O\n0.695033 0.216774 0.358916 O\n0.704024 0.222267 0.863362 O\n0.693193 0.717551 0.358904 O\n0.710009 0.724829 0.862623 O\n0.408803 0.074013 0.243943 O\n0.428070 0.088196 0.750683 O\n0.415417 0.568805 0.242281 O\n0.433068 0.590617 0.751469 O\n0.921067 0.090432 0.245277 O\n0.913753 0.075755 0.750647 O\n0.917335 0.566089 0.243300 O\n0.885962 0.580169 0.755604 O\n0.170640 0.431171 0.249160 O\n0.135719 0.409585 0.749377 O\n0.166887 0.925020 0.243435 O\n0.141067 0.932329 0.756597 O\n0.670403 0.430415 0.250391 O\n0.668294 0.425688 0.755651 O\n0.638937 0.928788 0.250646 O\n0.676705 0.932627 0.751365 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.629651946885747,
"density_atomic": 0.07279103447097618,
"volume": 1978.2656071115025,
"volume_molar": 8.27319024075856,
"formula_full": "La24 Sm8 Co28 Ag4 O80",
"formula_reduced": "La6Sm2Co7AgO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1135.3028894400002,
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"energy_uncorrected": -1034.47888944,
"band_gap": 0.0,
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"total_magnetization": 80.010907,
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"updated_at": "2021-11-28T01:37:32.944000Z",
"spacegroup": 1
},
{
"id": "mp-531604",
"created_at": "2022-09-04T14:46:20.129284Z",
"structure_string": "Li20 Mn20 O40\n1.0\n2.880746 23.620565 0.000000\n-2.880746 23.620565 0.000000\n0.000000 0.701741 5.718633\nLi Mn O\n20 20 40\ndirect\n0.200095 0.200095 0.793950 Li\n0.402630 0.898584 0.597192 Li\n0.898584 0.402630 0.597192 Li\n0.601029 0.601029 0.392756 Li\n0.200238 0.200238 0.301741 Li\n0.800887 0.302583 0.192068 Li\n0.302583 0.800887 0.192068 Li\n0.005666 0.494135 0.996316 Li\n0.601239 0.601239 0.897667 Li\n0.203322 0.698101 0.789536 Li\n0.698101 0.203322 0.789536 Li\n0.000328 0.000328 0.985111 Li\n0.003164 0.003164 0.487211 Li\n0.605829 0.095056 0.390724 Li\n0.095056 0.605829 0.390724 Li\n0.399877 0.399877 0.585280 Li\n0.400783 0.400783 0.092406 Li\n0.799350 0.799350 0.187569 Li\n0.801884 0.801884 0.691994 Li\n0.494135 0.005666 0.996316 Li\n0.702046 0.702046 0.795245 Mn\n0.102490 0.102490 0.393792 Mn\n0.701960 0.701960 0.296042 Mn\n0.401065 0.903325 0.095474 Mn\n0.903325 0.401065 0.095474 Mn\n0.502721 0.502721 0.989641 Mn\n0.102414 0.102414 0.894000 Mn\n0.300364 0.804910 0.692100 Mn\n0.804910 0.300364 0.692100 Mn\n0.902376 0.902376 0.587924 Mn\n0.502573 0.502573 0.489912 Mn\n0.701641 0.203378 0.288891 Mn\n0.203378 0.701641 0.288891 Mn\n0.302019 0.302019 0.191719 Mn\n0.902229 0.902229 0.088668 Mn\n0.103670 0.600570 0.890100 Mn\n0.600570 0.103670 0.890100 Mn\n0.301914 0.301914 0.692394 Mn\n0.503058 0.000841 0.494788 Mn\n0.000841 0.503058 0.494788 Mn\n0.752044 0.752044 0.725611 O\n0.471035 0.933752 0.545202 O\n0.933752 0.471035 0.545202 O\n0.152692 0.152692 0.326198 O\n0.652580 0.652580 0.326352 O\n0.752351 0.752351 0.262793 O\n0.869455 0.336196 0.143714 O\n0.336196 0.869455 0.143714 O\n0.471119 0.933738 0.045331 O\n0.933738 0.471119 0.045331 O\n0.553253 0.553253 0.922710 O\n0.053435 0.053435 0.922259 O\n0.152746 0.152746 0.863739 O\n0.652513 0.652513 0.864003 O\n0.270370 0.736481 0.738908 O\n0.736481 0.270370 0.738908 O\n0.869716 0.336377 0.643178 O\n0.336377 0.869716 0.643178 O\n0.952400 0.952400 0.519862 O\n0.453319 0.453319 0.519304 O\n0.553284 0.553284 0.460050 O\n0.052879 0.052879 0.460253 O\n0.671959 0.133637 0.337745 O\n0.133637 0.671959 0.337745 O\n0.269949 0.736200 0.239153 O\n0.736200 0.269949 0.239153 O\n0.352541 0.352541 0.120970 O\n0.852940 0.852940 0.120279 O\n0.952951 0.952951 0.056732 O\n0.453162 0.453162 0.056799 O\n0.073489 0.531812 0.941348 O\n0.531812 0.073489 0.941348 O\n0.671901 0.133252 0.837879 O\n0.133252 0.671901 0.837879 O\n0.252495 0.252495 0.725428 O\n0.352527 0.352527 0.658204 O\n0.852239 0.852239 0.658377 O\n0.073082 0.531677 0.441538 O\n0.531677 0.073082 0.441538 O\n0.252452 0.252452 0.262918 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.006127192969279,
"density_atomic": 0.10279512431015826,
"volume": 778.2470281238267,
"volume_molar": 5.858391436766705,
"formula_full": "Li20 Mn20 O40",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -590.82078808,
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"updated_at": "2021-11-28T01:37:19.804000Z",
"spacegroup": 8
},
{
"id": "mp-704299",
"created_at": "2022-09-04T14:41:29.018904Z",
"structure_string": "Fe16 P16 O64\n1.0\n5.148677 9.018349 0.000000\n-5.148677 9.018349 0.000000\n0.000000 2.667749 16.963833\nFe P O\n16 16 64\ndirect\n0.697915 0.817884 0.005661 Fe\n0.638922 0.318591 0.004479 Fe\n0.321863 0.137955 0.504073 Fe\n0.196927 0.822682 0.004392 Fe\n0.257599 0.071502 0.255267 Fe\n0.318591 0.638922 0.504479 Fe\n0.075084 0.758232 0.754853 Fe\n0.203164 0.572334 0.252809 Fe\n0.071502 0.257599 0.755267 Fe\n0.572334 0.203164 0.752809 Fe\n0.574937 0.703897 0.752044 Fe\n0.822682 0.196927 0.504392 Fe\n0.137955 0.321863 0.004073 Fe\n0.703897 0.574937 0.252044 Fe\n0.758232 0.075084 0.254853 Fe\n0.817884 0.697915 0.505661 Fe\n0.913337 0.104830 0.689879 P\n0.541714 0.661994 0.940657 P\n0.164895 0.984975 0.439186 P\n0.663447 0.043126 0.441543 P\n0.604363 0.915089 0.190605 P\n0.043126 0.663447 0.941543 P\n0.046927 0.413569 0.188801 P\n0.984975 0.164895 0.939186 P\n0.915089 0.604363 0.690605 P\n0.104830 0.913337 0.189879 P\n0.160823 0.482754 0.439127 P\n0.413569 0.046927 0.688801 P\n0.414684 0.547222 0.689253 P\n0.661994 0.541714 0.440657 P\n0.482754 0.160823 0.939127 P\n0.547222 0.414684 0.189253 P\n0.115514 0.278108 0.250737 O\n0.176368 0.669593 0.968468 O\n0.483671 0.239538 0.856299 O\n0.045583 0.948306 0.713342 O\n0.544806 0.059735 0.712433 O\n0.498667 0.740640 0.857514 O\n0.365413 0.131178 0.607421 O\n0.405577 0.744288 0.000501 O\n0.829646 0.177711 0.960836 O\n0.221395 0.964508 0.188434 O\n0.561262 0.546596 0.211013 O\n0.140093 0.777996 0.251112 O\n0.675390 0.669032 0.966109 O\n0.718597 0.969161 0.189026 O\n0.496357 0.584824 0.438793 O\n0.669593 0.176368 0.468468 O\n0.906582 0.740265 0.002151 O\n0.777996 0.140093 0.751112 O\n0.584824 0.496357 0.938793 O\n0.610553 0.866190 0.108406 O\n0.174191 0.327759 0.463165 O\n0.278108 0.115514 0.750737 O\n0.513242 0.238125 0.999939 O\n0.780009 0.641442 0.752333 O\n0.740640 0.498667 0.357514 O\n0.996923 0.104610 0.434875 O\n0.361751 0.631111 0.608244 O\n0.641442 0.780009 0.252333 O\n0.744288 0.405577 0.500501 O\n0.948306 0.045583 0.213342 O\n0.993009 0.603800 0.437414 O\n0.015092 0.236417 0.003284 O\n0.446465 0.045729 0.213565 O\n0.749719 0.999291 0.360031 O\n0.669032 0.675390 0.466108 O\n0.108633 0.867535 0.107222 O\n0.177711 0.829646 0.460836 O\n0.867535 0.108633 0.607222 O\n0.238125 0.513242 0.499939 O\n0.878552 0.468714 0.185061 O\n0.104610 0.996923 0.934875 O\n0.239538 0.483671 0.356299 O\n0.379078 0.469533 0.186008 O\n0.616371 0.281648 0.252499 O\n0.603800 0.993009 0.937414 O\n0.469533 0.379078 0.686008 O\n0.740265 0.906582 0.502151 O\n0.131178 0.365413 0.107421 O\n0.327759 0.174191 0.963165 O\n0.059735 0.544806 0.212433 O\n0.236417 0.015092 0.503284 O\n0.964508 0.221395 0.688434 O\n0.498217 0.087260 0.436556 O\n0.281648 0.616371 0.752499 O\n0.969161 0.718597 0.689026 O\n0.987944 0.250365 0.858746 O\n0.468714 0.878552 0.685061 O\n0.250365 0.987944 0.358746 O\n0.087260 0.498217 0.936556 O\n0.866190 0.610553 0.608406 O\n0.045729 0.446465 0.713565 O\n0.546596 0.561262 0.711013 O\n0.631111 0.361751 0.108244 O\n0.999291 0.749719 0.860031 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Fe-O-P",
"density": 2.543553466706254,
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"volume": 1575.348593290866,
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"formula_full": "Fe16 P16 O64",
"formula_reduced": "FePO4",
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"updated_at": "2021-11-28T01:35:19.331000Z",
"spacegroup": 9
},
{
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{
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{
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}