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{
"id": "mp-650968",
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"structure_string": "Nd20 Fe72 B72\n1.0\n7.066667 0.000000 0.000000\n0.000000 7.071836 0.000000\n0.000000 0.000000 34.703811\nNd Fe B\n20 72 72\ndirect\n0.250000 0.750000 0.077634 Nd\n0.250000 0.750000 0.776613 Nd\n0.750000 0.250000 0.523773 Nd\n0.250000 0.750000 0.177941 Nd\n0.250000 0.750000 0.577634 Nd\n0.750000 0.250000 0.223387 Nd\n0.750000 0.250000 0.922366 Nd\n0.250000 0.750000 0.276613 Nd\n0.250000 0.750000 0.976227 Nd\n0.750000 0.250000 0.322059 Nd\n0.750000 0.250000 0.723387 Nd\n0.250000 0.750000 0.875517 Nd\n0.250000 0.750000 0.375517 Nd\n0.750000 0.250000 0.023773 Nd\n0.250000 0.750000 0.476227 Nd\n0.250000 0.750000 0.677941 Nd\n0.750000 0.250000 0.124483 Nd\n0.750000 0.250000 0.624483 Nd\n0.750000 0.250000 0.422366 Nd\n0.750000 0.250000 0.822059 Nd\n0.367191 0.125510 0.404537 Fe\n0.117322 0.362160 0.071030 Fe\n0.636050 0.619571 0.763172 Fe\n0.863950 0.619571 0.263172 Fe\n0.861974 0.616959 0.373791 Fe\n0.875916 0.866748 0.207370 Fe\n0.128907 0.371674 0.848612 Fe\n0.863137 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B\n0.450634 0.416418 0.071129 B\n0.421224 0.059200 0.237302 B\n0.556024 0.917722 0.539620 B\n0.554967 0.918572 0.318392 B\n0.950634 0.916418 0.928871 B\n0.578776 0.940800 0.762698 B\n",
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"elements": [
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"Fe",
"B"
],
"chemical_system": "B-Fe-Nd",
"density": 7.3572674933874165,
"density_atomic": 0.0945627016117482,
"volume": 1734.2990122399917,
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"formula_full": "Nd20 Fe72 B72",
"formula_reduced": "Nd5(FeB)18",
"formula_anonymous": "A5B18C18",
"energy": -1255.72903842,
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"updated_at": "2021-11-28T01:36:49.054000Z",
"spacegroup": 56
},
{
"id": "mp-1200101",
"created_at": "2022-09-04T14:43:52.550706Z",
"structure_string": "Er12 P36 O108\n1.0\n20.296283 0.000000 0.000000\n0.000000 10.188238 0.000000\n0.000000 1.536519 11.336713\nEr P O\n12 36 108\ndirect\n0.175979 0.523653 0.502522 Er\n0.675979 0.976347 0.497478 Er\n0.824021 0.476347 0.497478 Er\n0.324021 0.023653 0.502522 Er\n0.655861 0.983439 0.999174 Er\n0.155861 0.516561 0.000826 Er\n0.344139 0.016561 0.000826 Er\n0.844139 0.483439 0.999174 Er\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.552813 0.968883 0.267071 P\n0.052813 0.531117 0.732929 P\n0.447187 0.031117 0.732929 P\n0.947187 0.468883 0.267071 P\n0.541816 0.818113 0.824123 P\n0.041816 0.681887 0.175877 P\n0.458184 0.181887 0.175877 P\n0.958184 0.318113 0.824123 P\n0.376064 0.321505 0.347618 P\n0.876064 0.178495 0.652382 P\n0.623936 0.678495 0.652382 P\n0.123936 0.821505 0.347618 P\n0.273576 0.506504 0.239086 P\n0.773576 0.993496 0.760914 P\n0.726424 0.493496 0.760914 P\n0.226424 0.006504 0.239086 P\n0.116869 0.191859 0.147210 P\n0.616869 0.308141 0.852790 P\n0.883131 0.808141 0.852790 P\n0.383131 0.691859 0.147210 P\n0.064424 0.309271 0.361027 P\n0.564424 0.190729 0.638973 P\n0.935576 0.690729 0.638973 P\n0.435576 0.809271 0.361027 P\n0.209058 0.195386 0.672524 P\n0.709058 0.304614 0.327476 P\n0.790942 0.804614 0.327476 P\n0.290942 0.695386 0.672524 P\n0.778013 0.177503 0.135153 P\n0.278013 0.322497 0.864847 P\n0.221987 0.822497 0.864847 P\n0.721987 0.677503 0.135153 P\n0.889470 0.021028 0.246551 P\n0.389470 0.478972 0.753449 P\n0.110530 0.978972 0.753449 P\n0.610530 0.521028 0.246551 P\n0.589003 0.954241 0.381976 O\n0.089003 0.545759 0.618024 O\n0.410997 0.045759 0.618024 O\n0.910997 0.454241 0.381976 O\n0.590777 0.957820 0.156478 O\n0.090777 0.542180 0.843522 O\n0.409223 0.042180 0.843522 O\n0.909223 0.457820 0.156478 O\n0.516331 0.692141 0.890488 O\n0.016331 0.807859 0.109512 O\n0.483669 0.307859 0.109512 O\n0.983669 0.192141 0.890488 O\n0.575199 0.916170 0.890674 O\n0.075199 0.583830 0.109326 O\n0.424801 0.083830 0.109326 O\n0.924801 0.416170 0.890674 O\n0.424382 0.420483 0.382588 O\n0.924382 0.079517 0.617412 O\n0.575618 0.579517 0.617412 O\n0.075618 0.920483 0.382588 O\n0.337036 0.240471 0.442511 O\n0.837036 0.259529 0.557489 O\n0.662964 0.759529 0.557489 O\n0.162964 0.740471 0.442511 O\n0.256320 0.532044 0.361945 O\n0.756320 0.967956 0.638055 O\n0.743680 0.467956 0.638055 O\n0.243680 0.032044 0.361945 O\n0.218219 0.475053 0.161182 O\n0.718219 0.024947 0.838818 O\n0.781781 0.524947 0.838818 O\n0.281781 0.975053 0.161182 O\n0.067404 0.089177 0.124036 O\n0.567404 0.410823 0.875964 O\n0.932596 0.910823 0.875964 O\n0.432596 0.589177 0.124036 O\n0.121743 0.311643 0.056201 O\n0.621743 0.188357 0.943799 O\n0.878257 0.688357 0.943799 O\n0.378257 0.811643 0.056201 O\n0.103199 0.424544 0.393329 O\n0.603199 0.075456 0.606671 O\n0.896801 0.575456 0.606671 O\n0.396801 0.924544 0.393329 O\n0.039139 0.207771 0.457965 O\n0.539139 0.292229 0.542035 O\n0.960861 0.792229 0.542035 O\n0.460861 0.707771 0.457965 O\n0.483301 0.889037 0.744614 O\n0.983301 0.610963 0.255386 O\n0.516699 0.110963 0.255386 O\n0.016699 0.389037 0.744614 O\n0.591135 0.787029 0.722829 O\n0.091135 0.712971 0.277171 O\n0.408865 0.212971 0.277171 O\n0.908865 0.287029 0.722829 O\n0.327786 0.390564 0.244891 O\n0.827786 0.109436 0.755109 O\n0.672214 0.609436 0.755109 O\n0.172214 0.890564 0.244891 O\n0.189415 0.129454 0.163841 O\n0.689415 0.370546 0.836159 O\n0.810585 0.870546 0.836159 O\n0.310585 0.629454 0.163841 O\n0.108500 0.231997 0.276885 O\n0.608500 0.268003 0.723115 O\n0.891500 0.768003 0.723115 O\n0.391500 0.731997 0.276885 O\n0.494346 0.861928 0.271416 O\n0.994346 0.638072 0.728584 O\n0.505654 0.138072 0.728584 O\n0.005654 0.361928 0.271416 O\n0.194048 0.319712 0.591483 O\n0.694048 0.180288 0.408517 O\n0.805952 0.680288 0.408517 O\n0.305952 0.819712 0.591483 O\n0.256728 0.098172 0.632589 O\n0.756728 0.401828 0.367411 O\n0.743272 0.901828 0.367411 O\n0.243272 0.598172 0.632589 O\n0.739411 0.064762 0.097628 O\n0.239411 0.435238 0.902372 O\n0.260589 0.935238 0.902372 O\n0.760589 0.564762 0.097628 O\n0.813217 0.270375 0.042751 O\n0.313217 0.229625 0.957249 O\n0.186783 0.729625 0.957249 O\n0.686783 0.770375 0.042751 O\n0.934362 0.051700 0.343232 O\n0.434362 0.448300 0.656768 O\n0.065638 0.948300 0.656768 O\n0.565638 0.551700 0.343232 O\n0.916329 0.021249 0.124380 O\n0.416329 0.478751 0.875620 O\n0.083671 0.978751 0.875620 O\n0.583671 0.521249 0.124380 O\n0.229865 0.232547 0.798944 O\n0.729865 0.267453 0.201056 O\n0.770135 0.767453 0.201056 O\n0.270135 0.732547 0.798944 O\n0.828012 0.122328 0.241126 O\n0.328012 0.377672 0.758874 O\n0.171988 0.877672 0.758874 O\n0.671988 0.622328 0.241126 O\n0.140959 0.122931 0.709576 O\n0.640959 0.377069 0.290424 O\n0.859041 0.877069 0.290424 O\n0.359041 0.622931 0.709576 O\n",
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"updated_at": "2021-11-28T01:36:19.712000Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:37:15.691000Z",
"spacegroup": 14
},
{
"id": "mp-1195127",
"created_at": "2022-09-04T14:46:29.504303Z",
"structure_string": "Ba12 Zn12 B42 Pb6 O93\n1.0\n3.592499 -6.222392 0.000000\n3.592499 6.222392 0.000000\n0.000000 0.000000 47.828570\nBa Zn B Pb O\n12 12 42 6 93\ndirect\n0.076661 0.240963 0.222893 Ba\n0.759037 0.835698 0.889560 Ba\n0.164302 0.923339 0.556227 Ba\n0.730972 0.812911 0.358781 Ba\n0.187089 0.918061 0.025448 Ba\n0.081939 0.269028 0.692115 Ba\n0.487056 0.238347 0.412973 Ba\n0.761653 0.248709 0.079639 Ba\n0.751291 0.512944 0.746306 Ba\n0.410093 0.814182 0.276340 Ba\n0.185818 0.595911 0.943007 Ba\n0.404089 0.589907 0.609673 Ba\n0.400816 0.144986 0.334427 Zn\n0.855014 0.255829 0.001094 Zn\n0.744171 0.599184 0.667760 Zn\n0.814564 0.902366 0.432015 Zn\n0.097634 0.912199 0.098681 Zn\n0.087801 0.185436 0.765348 Zn\n0.397441 0.889197 0.202798 Zn\n0.110803 0.508244 0.869465 Zn\n0.491756 0.602559 0.536132 Zn\n0.075049 0.144185 0.300715 Zn\n0.855815 0.930864 0.967382 Zn\n0.069136 0.924951 0.634049 Zn\n0.679956 0.730015 0.219462 B\n0.269985 0.949941 0.886128 B\n0.050059 0.320044 0.552795 B\n0.781407 0.676460 0.286368 B\n0.323540 0.104947 0.953034 B\n0.895053 0.218593 0.619701 B\n0.105596 0.288380 0.360599 B\n0.711620 0.817216 0.027266 B\n0.182784 0.894404 0.693932 B\n0.107251 0.333870 0.415330 B\n0.666130 0.773381 0.081996 B\n0.226619 0.892749 0.748663 B\n0.513638 0.290016 0.273859 B\n0.709984 0.223622 0.940525 B\n0.776378 0.486362 0.607192 B\n0.947829 0.614553 0.221697 B\n0.385447 0.333276 0.888364 B\n0.666724 0.052171 0.555031 B\n0.223200 0.674989 0.348202 B\n0.325011 0.548211 0.014868 B\n0.451789 0.776800 0.681535 B\n0.377448 0.733535 0.414734 B\n0.266465 0.643913 0.081401 B\n0.356087 0.622552 0.748068 B\n0.993947 0.619812 0.413835 B\n0.380188 0.374136 0.080502 B\n0.625864 0.006053 0.747169 B\n0.550410 0.329812 0.219286 B\n0.670188 0.220598 0.885953 B\n0.779402 0.449590 0.552620 B\n0.908933 0.418196 0.282037 B\n0.581804 0.490738 0.948703 B\n0.509262 0.091067 0.615370 B\n0.388545 0.040961 0.482755 B\n0.959039 0.347584 0.149422 B\n0.652416 0.611455 0.816089 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"formula_full": "Ba12 Zn12 B42 Pb6 O93",
"formula_reduced": "Ba4Zn4B14Pb2O31",
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"updated_at": "2021-11-28T01:37:40.867000Z",
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},
{
"id": "mp-1076797",
"created_at": "2022-09-04T14:43:50.112113Z",
"structure_string": "La28 Sm4 Mn24 Fe8 O80\n1.0\n-0.001415 -0.009607 11.318567\n11.872407 0.001184 -0.001779\n-5.934055 15.854857 -5.671724\nLa Sm Mn Fe O\n28 4 24 8 80\ndirect\n0.297451 0.065152 0.110519 La\n0.303951 0.064339 0.610106 La\n0.300068 0.564880 0.610882 La\n0.794671 0.065195 0.610835 La\n0.799637 0.565748 0.109433 La\n0.799973 0.564710 0.611367 La\n0.189081 0.433941 0.388392 La\n0.189641 0.436416 0.891455 La\n0.192248 0.934531 0.387345 La\n0.191377 0.935706 0.889997 La\n0.688221 0.435599 0.388778 La\n0.682701 0.934538 0.388419 La\n0.690080 0.934247 0.890531 La\n0.044414 0.294777 0.110662 La\n0.050267 0.297074 0.612497 La\n0.048938 0.797654 0.610494 La\n0.553707 0.294056 0.110475 La\n0.549659 0.295260 0.612029 La\n0.546965 0.794962 0.110330 La\n0.550983 0.794190 0.611076 La\n0.439110 0.204891 0.388184 La\n0.444622 0.206090 0.889758 La\n0.437425 0.705130 0.387683 La\n0.440062 0.704221 0.889686 La\n0.936548 0.200741 0.387312 La\n0.934767 0.205756 0.889612 La\n0.937379 0.703522 0.386864 La\n0.940656 0.703929 0.890897 La\n0.294023 0.566804 0.109382 Sm\n0.796946 0.065209 0.108671 Sm\n0.688845 0.434820 0.891783 Sm\n0.048221 0.793758 0.110021 Sm\n0.002414 0.000101 0.499546 Mn\n0.001917 0.499687 0.499677 Mn\n0.501660 0.499803 0.499795 Mn\n0.253587 0.251690 0.001218 Mn\n0.251918 0.248947 0.499569 Mn\n0.252261 0.750241 0.499407 Mn\n0.751628 0.249412 0.500226 Mn\n0.751219 0.750487 0.499290 Mn\n0.103714 0.096567 0.247487 Mn\n0.108851 0.100947 0.750439 Mn\n0.109249 0.598977 0.248271 Mn\n0.108999 0.599069 0.750608 Mn\n0.609708 0.097306 0.248489 Mn\n0.609456 0.099154 0.753064 Mn\n0.604186 0.598480 0.247218 Mn\n0.609860 0.597954 0.752288 Mn\n0.357170 0.401661 0.247313 Mn\n0.360531 0.401652 0.751212 Mn\n0.352917 0.898956 0.244839 Mn\n0.358439 0.901212 0.750312 Mn\n0.858249 0.400328 0.249537 Mn\n0.856840 0.401172 0.752036 Mn\n0.858669 0.900381 0.248113 Mn\n0.860191 0.901917 0.751481 Mn\n0.004102 0.998912 0.001489 Fe\n0.003782 0.501302 0.001487 Fe\n0.505380 0.999965 0.000575 Fe\n0.502478 0.999824 0.499647 Fe\n0.504292 0.501753 0.001240 Fe\n0.254216 0.750244 0.001016 Fe\n0.753557 0.249960 0.000448 Fe\n0.756011 0.750673 0.001256 Fe\n0.111415 0.114028 0.471331 O\n0.110748 0.116049 0.976739 O\n0.109449 0.617756 0.473761 O\n0.114265 0.617574 0.979887 O\n0.612095 0.117589 0.480708 O\n0.615295 0.116141 0.978215 O\n0.610129 0.619426 0.476686 O\n0.614779 0.613919 0.975188 O\n0.135952 0.385986 0.027284 O\n0.135915 0.382297 0.526040 O\n0.135204 0.879271 0.026939 O\n0.139036 0.885005 0.526408 O\n0.635027 0.379916 0.020902 O\n0.633854 0.380942 0.523828 O\n0.639864 0.884331 0.025220 O\n0.631098 0.882349 0.518288 O\n0.366650 0.110214 0.479810 O\n0.365961 0.109856 0.975657 O\n0.360199 0.607244 0.475197 O\n0.362706 0.612181 0.976451 O\n0.859665 0.106897 0.473370 O\n0.862605 0.109223 0.979838 O\n0.859788 0.607476 0.474420 O\n0.860551 0.606642 0.974326 O\n0.387410 0.401731 0.028448 O\n0.384241 0.391310 0.523195 O\n0.385575 0.892455 0.022748 O\n0.387402 0.888959 0.520025 O\n0.882523 0.390792 0.020562 O\n0.885109 0.392633 0.525397 O\n0.889293 0.893608 0.029430 O\n0.885851 0.892694 0.525386 O\n0.102605 0.121664 0.140421 O\n0.105471 0.121332 0.640669 O\n0.105449 0.621981 0.139850 O\n0.102836 0.621367 0.641130 O\n0.609792 0.118124 0.140341 O\n0.601370 0.120071 0.643422 O\n0.607275 0.621242 0.140142 O\n0.602964 0.618742 0.642036 O\n0.460435 0.380738 0.357961 O\n0.468623 0.383133 0.860510 O\n0.454690 0.880533 0.355717 O\n0.459838 0.880687 0.860448 O\n0.961957 0.377886 0.358908 O\n0.962888 0.380477 0.860967 O\n0.965018 0.878656 0.357669 O\n0.959671 0.881179 0.861962 O\n0.356803 0.268505 0.140395 O\n0.353121 0.271554 0.641085 O\n0.352330 0.766532 0.138559 O\n0.355563 0.772411 0.640434 O\n0.846684 0.269047 0.139193 O\n0.850116 0.270912 0.641552 O\n0.861075 0.769587 0.140420 O\n0.849024 0.771726 0.640375 O\n0.213129 0.224790 0.357848 O\n0.215469 0.230791 0.860601 O\n0.211825 0.729014 0.358621 O\n0.208965 0.729461 0.861162 O\n0.708335 0.228841 0.359602 O\n0.708906 0.231648 0.862038 O\n0.707739 0.728817 0.358036 O\n0.710467 0.730457 0.861732 O\n0.421851 0.068671 0.249216 O\n0.422007 0.069961 0.750616 O\n0.414276 0.570517 0.244044 O\n0.420731 0.570845 0.749855 O\n0.914081 0.070342 0.244537 O\n0.920818 0.071343 0.750762 O\n0.922465 0.568399 0.248987 O\n0.921100 0.569143 0.750629 O\n0.170518 0.429449 0.249708 O\n0.173018 0.430761 0.751394 O\n0.164611 0.925235 0.243649 O\n0.170783 0.930647 0.750334 O\n0.671040 0.431201 0.249948 O\n0.671017 0.429797 0.756409 O\n0.671524 0.928749 0.249987 O\n0.671981 0.929958 0.750366 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.875085416487882,
"density_atomic": 0.06760606191018143,
"volume": 2129.986512027758,
"volume_molar": 8.907693466897635,
"formula_full": "La28 Sm4 Mn24 Fe8 O80",
"formula_reduced": "La7SmMn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1254.93535104,
"energy_per_atom": -8.714828826666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1141.89535104,
"band_gap": 0.1420000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.5505507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.966000Z",
"spacegroup": 1
},
{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 0.360920 Te\n0.432222 0.590570 0.527634 Te\n0.430968 0.257206 0.861364 Te\n0.432228 0.923953 0.194247 Te\n0.067836 0.733734 0.384567 Te\n0.068959 0.400961 0.717698 Te\n0.067788 0.066994 0.051189 Te\n0.933815 0.566413 0.550280 Te\n0.929307 0.234698 0.883782 Te\n0.933684 0.899743 0.216907 Te\n0.536531 0.764497 0.850326 Te\n0.535300 0.432157 0.183956 Te\n0.535387 0.099009 0.517510 Te\n0.462145 0.931080 0.684267 Te\n0.462319 0.597751 0.017289 Te\n0.462161 0.264639 0.350782 Te\n0.037853 0.055920 0.559572 Te\n0.037605 0.722442 0.892780 Te\n0.037883 0.389272 0.225944 Te\n0.964713 0.889593 0.726920 Te\n0.963461 0.555292 0.059571 Te\n0.964653 0.222758 0.393479 Te\n0.436127 0.244695 0.640441 Te\n0.435917 0.910477 0.972897 Te\n0.435813 0.577359 0.306272 Te\n0.562490 0.077387 0.807512 Te\n0.563049 0.743698 0.140641 Te\n0.563324 0.410536 0.474075 Te\n0.936841 0.935595 0.948905 Te\n0.936819 0.602304 0.282240 Te\n0.937457 0.269130 0.615709 Te\n0.063845 0.102161 0.782886 Te\n0.064068 0.767416 0.116004 Te\n0.064255 0.434297 0.449420 Te\n0.465879 0.900172 0.483257 Te\n0.467099 0.564150 0.817344 Te\n0.465939 0.233424 0.149984 Te\n0.535816 0.731789 0.649824 Te\n0.533996 0.397992 0.983538 Te\n0.535505 0.065190 0.316514 Te\n0.965945 0.610750 0.770848 Te\n0.964217 0.277018 0.104514 Te\n0.964525 0.943813 0.437964 Te\n0.034074 0.777736 0.605645 Te\n0.032929 0.444519 0.936957 Te\n0.034079 0.111018 0.272304 Te\n0.117505 0.483391 0.654852 O\n0.114396 0.150537 0.988905 O\n0.114716 0.817229 0.322273 O\n0.895302 0.646020 0.486098 O\n0.883914 0.317043 0.821180 O\n0.895136 0.979301 0.152692 O\n0.604735 0.696629 0.435398 O\n0.615953 0.367297 0.770962 O\n0.604715 0.030006 0.102027 O\n0.385651 0.535375 0.604102 O\n0.382575 0.200869 0.937277 O\n0.385253 0.868779 0.270714 O\n0.670788 0.955994 0.676433 O\n0.671133 0.622193 0.009631 O\n0.670921 0.289276 0.343053 O\n0.328663 0.788594 0.843452 O\n0.327473 0.456166 0.177139 O\n0.327669 0.123007 0.510422 O\n0.172514 0.888259 0.745228 O\n0.171350 0.554096 0.077880 O\n0.172349 0.221481 0.411834 O\n0.829113 0.053809 0.578610 O\n0.828827 0.720238 0.911640 O\n0.829216 0.387116 0.245103 O\n0.897053 0.188428 0.679724 O\n0.896740 0.854750 0.012852 O\n0.896818 0.521507 0.346231 O\n0.101455 0.021494 0.846545 O\n0.102259 0.686953 0.179640 O\n0.102258 0.353682 0.512977 O\n0.397657 0.968484 0.898041 O\n0.397973 0.635290 0.231364 O\n0.398685 0.302630 0.565416 O\n0.602819 0.135829 0.732369 O\n0.603179 0.802118 0.065463 O\n0.603188 0.468866 0.398862 O\n0.327720 0.702097 0.658542 O\n0.325757 0.368892 0.992878 O\n0.327371 0.035469 0.325094 O\n0.673909 0.877080 0.490943 O\n0.674608 0.535802 0.825908 O\n0.673975 0.210411 0.157572 O\n0.826063 0.780210 0.587768 O\n0.825408 0.446508 0.915199 O\n0.826026 0.113642 0.254396 O\n0.174187 0.613502 0.748291 O\n0.172274 0.278782 0.081850 O\n0.172670 0.945303 0.415285 O\n0.380502 0.371261 0.678841 O\n0.376635 0.038020 0.009946 O\n0.376530 0.704875 0.343230 O\n0.621561 0.538698 0.511009 O\n0.620054 0.204896 0.844742 O\n0.621575 0.872161 0.177696 O\n0.878528 0.694303 0.355495 O\n0.879919 0.361263 0.688357 O\n0.878424 0.027656 0.022184 O\n0.123483 0.525950 0.522143 O\n0.119488 0.195610 0.854527 O\n0.123322 0.859235 0.188770 O\n0.520133 0.990501 0.558427 O\n0.524549 0.655359 0.891224 O\n0.520240 0.323640 0.224970 O\n0.473947 0.821428 0.724343 O\n0.473190 0.488897 0.058001 O\n0.473806 0.155265 0.390895 O\n0.026671 0.740300 0.806634 O\n0.026220 0.406308 0.139508 O\n0.026173 0.072799 0.473226 O\n0.979775 0.907956 0.640905 O\n0.975437 0.573406 0.973186 O\n0.979824 0.241171 0.307460 O\n0.627065 0.294106 0.659330 O\n0.626207 0.960712 0.990396 O\n0.626189 0.627504 0.323832 O\n0.372162 0.126700 0.826689 O\n0.373597 0.793955 0.160009 O\n0.373614 0.460545 0.493344 O\n0.126418 0.978056 0.975941 O\n0.126440 0.644654 0.309196 O\n0.127786 0.311119 0.642247 O\n0.872915 0.143808 0.809590 O\n0.873748 0.807446 0.143628 O\n0.873865 0.474274 0.477107 O\n0.486643 0.673098 0.776762 O\n0.481519 0.342368 0.109575 O\n0.481527 0.009114 0.442900 O\n0.516973 0.840561 0.609660 O\n0.515385 0.506974 0.943378 O\n0.516708 0.173960 0.276266 O\n0.983123 0.926281 0.523889 O\n0.984508 0.593553 0.856896 O\n0.983269 0.259837 0.190456 O\n0.018524 0.760342 0.691763 O\n0.013292 0.426743 0.023133 O\n0.018555 0.093486 0.358405 O\n0.552916 0.684267 0.565690 O\n0.546284 0.348713 0.901288 O\n0.552765 0.017657 0.232423 O\n0.455813 0.514655 0.735287 O\n0.454617 0.181738 0.068272 O\n0.454619 0.848421 0.401636 O\n0.045419 0.651593 0.598521 O\n0.044123 0.318636 0.931335 O\n0.045268 0.984916 0.265083 O\n0.947252 0.815732 0.434276 O\n0.953614 0.484626 0.765443 O\n0.947200 0.149065 0.100995 O\n0.054300 0.851544 0.898672 O\n0.054014 0.518007 0.231904 O\n0.054155 0.184577 0.565251 O\n0.947284 0.017862 0.732947 O\n0.947942 0.683670 0.065448 O\n0.947486 0.350864 0.399150 O\n0.552757 0.149920 0.600952 O\n0.552055 0.815162 0.933952 O\n0.552567 0.482468 0.267461 O\n0.445881 0.981769 0.768005 O\n0.445689 0.648765 0.101334 O\n0.445925 0.315341 0.434746 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mn-O-Te",
"density": 4.978145457486741,
"density_atomic": 0.061249054480148786,
"volume": 3134.7422687517314,
"volume_molar": 9.832218327471185,
"formula_full": "Mn20 Cu4 Te48 O120",
"formula_reduced": "Mn5Cu(Te2O5)6",
"formula_anonymous": "AB5C12D30",
"energy": -1254.87751416,
"energy_per_atom": -6.535820386249999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1139.07751416,
"band_gap": 0.3717999999999999,
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"is_magnetic": true,
"total_magnetization": 96.0000367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
},
{
"id": "mp-667374",
"created_at": "2022-09-04T14:47:40.842838Z",
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{
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}