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{
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"results": [
{
"id": "mp-755843",
"created_at": "2022-09-04T14:42:28.968714Z",
"structure_string": "Li2 Fe4 O2 F10\n1.0\n4.744632 0.000000 0.000000\n0.000000 4.747508 0.000000\n0.000000 4.723456 9.217983\nLi Fe O F\n2 4 2 10\ndirect\n0.250741 0.004803 0.002931 Li\n0.749259 0.004803 0.502931 Li\n0.239016 0.689662 0.322238 Fe\n0.228398 0.309259 0.667597 Fe\n0.760984 0.689662 0.822238 Fe\n0.771602 0.309259 0.167597 Fe\n0.051017 0.027195 0.174089 O\n0.948983 0.027195 0.674089 O\n0.050599 0.370399 0.830380 F\n0.060387 0.692991 0.499265 F\n0.939613 0.692991 0.999265 F\n0.949401 0.370399 0.330380 F\n0.563483 0.320152 0.996316 F\n0.538645 0.615135 0.675663 F\n0.550929 0.970402 0.331520 F\n0.449071 0.970402 0.831520 F\n0.436517 0.320152 0.496316 F\n0.461355 0.615135 0.175663 F\n",
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{
"id": "mp-1520770",
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"structure_string": "Ba1 Ca1 Tb1 Nb1 O6\n1.0\n-0.000000 -4.245648 -4.245648\n4.245648 -0.000000 -4.245648\n4.245648 -4.245648 0.000000\nBa Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Nb\n0.763100 0.236900 0.236900 O\n0.236900 0.763100 0.763100 O\n0.763100 0.236900 0.763100 O\n0.236900 0.763100 0.236900 O\n0.763100 0.763100 0.236900 O\n0.236900 0.236900 0.763100 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.6982206207572705,
"density_atomic": 0.06533381980606127,
"volume": 153.0600848026991,
"volume_molar": 9.217493754193908,
"formula_full": "Ba1 Ca1 Tb1 Nb1 O6",
"formula_reduced": "BaCaTbNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.78844287000001,
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"updated_at": "2021-11-28T01:35:49.232000Z",
"spacegroup": 216
},
{
"id": "mp-1521751",
"created_at": "2022-09-04T14:42:25.617235Z",
"structure_string": "Ba1 Sr1 Y1 Sb1 O6\n1.0\n0.000000 -4.232602 -4.232602\n4.232602 -0.000000 -4.232602\n4.232602 -4.232602 -0.000000\nBa Sr Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 0.000000 Sb\n0.763083 0.236917 0.236917 O\n0.236917 0.763083 0.763083 O\n0.763083 0.236917 0.763083 O\n0.236917 0.763083 0.236917 O\n0.763083 0.763083 0.236917 O\n0.236917 0.236917 0.763083 O\n",
"nsites": 10,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sr-Y",
"density": 5.820889197191906,
"density_atomic": 0.06593981219470324,
"volume": 151.6534498228867,
"volume_molar": 9.132784215730208,
"formula_full": "Ba1 Sr1 Y1 Sb1 O6",
"formula_reduced": "BaSrYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.49895085,
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"band_gap": 3.5348,
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"updated_at": "2021-11-28T01:35:46.990000Z",
"spacegroup": 216
},
{
"id": "mp-1579309",
"created_at": "2022-09-04T14:42:19.248130Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n-0.001857 5.126079 -0.002090\n-4.473809 -2.561265 -0.153840\n-3.096753 -0.004108 12.979534\nLi Mn P O\n4 2 4 14\ndirect\n0.694527 0.782304 0.095431 Li\n0.912342 0.217996 0.404595 Li\n0.088149 0.782766 0.595358 Li\n0.304839 0.216952 0.904566 Li\n0.500410 0.499946 0.499850 Mn\n0.999701 0.499636 0.000042 Mn\n0.667087 0.909432 0.867779 P\n0.757800 0.090387 0.632253 P\n0.242736 0.910322 0.367732 P\n0.332347 0.089885 0.132256 P\n0.802667 0.999682 0.750058 O\n0.196937 0.000203 0.249990 O\n0.336075 0.816665 0.103136 O\n0.519503 0.183366 0.396914 O\n0.481248 0.817872 0.602752 O\n0.663219 0.182404 0.897072 O\n0.729519 0.376759 0.618865 O\n0.352667 0.623404 0.881097 O\n0.646764 0.375892 0.118878 O\n0.271197 0.624071 0.381192 O\n0.051195 0.153223 0.576190 O\n0.897626 0.846468 0.924021 O\n0.101767 0.152691 0.075988 O\n0.949678 0.847676 0.423987 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6858306652528063,
"density_atomic": 0.07995168494765642,
"volume": 300.181290934801,
"volume_molar": 7.532224948032848,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -180.10984588,
"energy_per_atom": -7.504576911666667,
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"band_gap": 4.2349,
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"updated_at": "2021-11-28T01:35:41.958000Z",
"spacegroup": 15
},
{
"id": "mp-1035441",
"created_at": "2022-09-04T14:42:25.487061Z",
"structure_string": "Cs1 Li1 Mg14 O15\n1.0\n8.532858 0.000000 0.000000\n0.000000 8.808876 0.000000\n0.000000 0.000000 4.385356\nCs Li Mg O\n1 1 14 15\ndirect\n0.098089 0.500000 0.000000 Cs\n0.981177 0.000000 0.000000 Li\n0.502073 0.000000 0.000000 Mg\n0.522717 0.500000 0.000000 Mg\n0.991196 0.233908 0.500000 Mg\n0.991196 0.766092 0.500000 Mg\n0.497947 0.248182 0.500000 Mg\n0.497947 0.751818 0.500000 Mg\n0.240781 0.000000 0.500000 Mg\n0.264734 0.500000 0.500000 Mg\n0.751263 0.000000 0.500000 Mg\n0.757364 0.500000 0.500000 Mg\n0.240091 0.214522 0.000000 Mg\n0.240091 0.785478 0.000000 Mg\n0.759343 0.248609 -0.000000 Mg\n0.759343 0.751391 0.000000 Mg\n0.266353 0.000000 0.000000 O\n0.732734 0.000000 0.000000 O\n0.746802 0.500000 0.000000 O\n0.245466 0.258986 0.500000 O\n0.245466 0.741014 0.500000 O\n0.742821 0.248564 0.500000 O\n0.742821 0.751436 0.500000 O\n-0.000111 0.000000 0.500000 O\n0.987628 0.500000 0.500000 O\n0.492047 0.000000 0.500000 O\n0.493424 0.500000 0.500000 O\n0.997913 0.225766 -0.000000 O\n0.997913 0.774234 -0.000000 O\n0.481685 0.264755 -0.000000 O\n0.481685 0.735245 -0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Mg",
"O"
],
"chemical_system": "Cs-Li-Mg-O",
"density": 3.6276596366205607,
"density_atomic": 0.0940463238147642,
"volume": 329.62479278890595,
"volume_molar": 6.403377097292338,
"formula_full": "Cs1 Li1 Mg14 O15",
"formula_reduced": "CsLiMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -182.00346692,
"energy_per_atom": -5.871079578064516,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.761000Z",
"spacegroup": 25
},
{
"id": "mp-1393463",
"created_at": "2022-09-04T14:42:25.537842Z",
"structure_string": "Mg1 Al2 H8\n1.0\n4.618689 0.000000 0.000000\n2.192490 4.265783 0.000000\n1.613226 0.298044 6.253283\nMg Al H\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.417813 0.369000 0.703995 Al\n0.582187 0.631000 0.296005 Al\n0.358332 0.062581 0.835996 H\n0.079362 0.668506 0.808075 H\n0.746088 0.311670 0.792799 H\n0.534376 0.711541 0.530283 H\n0.465624 0.288459 0.469717 H\n0.253912 0.688330 0.207201 H\n0.905983 0.331903 0.182013 H\n0.626174 0.937143 0.153705 H\n",
"nsites": 11,
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"elements": [
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"Al",
"H"
],
"chemical_system": "Al-H-Mg",
"density": 1.1635721300723598,
"density_atomic": 0.08928266034146012,
"volume": 123.20421409857943,
"volume_molar": 6.745028359334744,
"formula_full": "Mg1 Al2 H8",
"formula_reduced": "Mg(AlH4)2",
"formula_anonymous": "AB2C8",
"energy": -37.71882004,
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"updated_at": "2021-11-28T01:35:45.572000Z",
"spacegroup": 1
},
{
"id": "mp-1219325",
"created_at": "2022-09-04T14:42:25.889084Z",
"structure_string": "Sc2 Mn4 Sb2 O12\n1.0\n6.300592 0.000000 0.000000\n-0.127160 6.326258 0.000000\n-0.118172 -0.123187 6.332505\nSc Mn Sb O\n2 4 2 12\ndirect\n0.940387 0.436371 0.249149 Sc\n0.251662 0.943902 0.435936 Sc\n0.438681 0.251649 0.947718 Mn\n0.057125 0.560241 0.752418 Mn\n0.749015 0.054776 0.565066 Mn\n0.560543 0.749525 0.050118 Mn\n0.999192 0.998656 0.997893 Sb\n0.499034 0.498758 0.499193 Sb\n0.195034 0.578936 0.417564 O\n0.419587 0.196101 0.565282 O\n0.589511 0.430147 0.201611 O\n0.803807 0.425424 0.561963 O\n0.558261 0.803570 0.427182 O\n0.421574 0.564908 0.796147 O\n0.966661 0.095896 0.305544 O\n0.298812 0.957768 0.100882 O\n0.084523 0.304702 0.969550 O\n0.052535 0.910764 0.697071 O\n0.699673 0.040436 0.909422 O\n0.914382 0.697470 0.050294 O\n",
"nsites": 20,
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"formula_full": "Sc2 Mn4 Sb2 O12",
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"spacegroup": 1
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{
"id": "mp-684742",
"created_at": "2022-09-04T14:42:25.926721Z",
"structure_string": "Sr4 La4 Ta4 Mn4 O24\n1.0\n-5.709581 5.865939 0.012336\n-5.709620 -5.865977 0.012348\n-5.677022 -0.000027 8.139720\nSr La Ta Mn O\n4 4 4 4 24\ndirect\n0.391371 0.352887 0.248595 Sr\n0.891366 0.852882 0.248597 Sr\n0.102880 0.641366 0.748591 Sr\n0.602880 0.141370 0.748599 Sr\n0.410040 0.855821 0.245377 La\n0.910041 0.355819 0.245377 La\n0.105820 0.160033 0.745382 La\n0.605815 0.660035 0.745384 La\n0.748377 0.252902 0.999549 Ta\n0.248384 0.752913 0.999543 Ta\n0.002913 0.998383 0.499544 Ta\n0.502910 0.498382 0.499546 Ta\n0.997972 0.504568 0.498750 Mn\n0.254566 0.247984 0.998745 Mn\n0.497964 0.004568 0.498754 Mn\n0.754579 0.747974 0.998745 Mn\n0.347617 0.816025 0.761475 O\n0.847619 0.316025 0.761479 O\n0.566033 0.597619 0.261478 O\n0.066024 0.097616 0.261480 O\n0.761774 0.991003 0.047377 O\n0.261774 0.490998 0.047381 O\n0.241002 0.511775 0.547375 O\n0.740996 0.011770 0.547386 O\n0.559672 0.756296 0.462722 O\n0.059674 0.256293 0.462722 O\n0.006294 0.309672 0.962723 O\n0.506297 0.809670 0.962719 O\n0.487318 0.175195 0.048301 O\n0.987323 0.675192 0.048298 O\n0.925191 0.737320 0.548306 O\n0.425188 0.237321 0.548306 O\n0.260975 0.968713 0.449555 O\n0.760973 0.468712 0.449556 O\n0.718711 0.510972 0.949560 O\n0.218715 0.010978 0.949554 O\n0.945039 0.916436 0.738292 O\n0.445041 0.416438 0.738288 O\n0.166433 0.695039 0.238291 O\n0.666438 0.195035 0.238293 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 544.4135033343795,
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"formula_full": "Sr4 La4 Ta4 Mn4 O24",
"formula_reduced": "SrLaTaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -362.0601275300001,
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"updated_at": "2021-11-28T01:35:50.431000Z",
"spacegroup": 7
},
{
"id": "mp-27473",
"created_at": "2022-09-04T14:42:25.949558Z",
"structure_string": "Sb8 Te4 F56\n1.0\n14.565431 0.000000 0.000000\n0.000000 7.611064 0.000000\n0.000000 0.262764 9.999465\nSb Te F\n8 4 56\ndirect\n0.108263 0.666217 0.269441 Sb\n0.608263 0.333783 0.230559 Sb\n0.891737 0.333783 0.730559 Sb\n0.391737 0.666217 0.769441 Sb\n0.944289 0.097325 0.241413 Sb\n0.444289 0.902675 0.258587 Sb\n0.055711 0.902675 0.758587 Sb\n0.555711 0.097325 0.741413 Sb\n0.730333 0.783058 0.026161 Te\n0.230333 0.216942 0.473839 Te\n0.269667 0.216942 0.973839 Te\n0.769667 0.783058 0.526161 Te\n0.022938 0.529325 0.175864 F\n0.522938 0.470675 0.324136 F\n0.977062 0.470675 0.824136 F\n0.477062 0.529325 0.675864 F\n0.183871 0.831522 0.357751 F\n0.683871 0.168478 0.142249 F\n0.816129 0.168478 0.642249 F\n0.316129 0.831522 0.857751 F\n0.038620 0.643365 0.428073 F\n0.538620 0.356635 0.071927 F\n0.961380 0.356635 0.571927 F\n0.461380 0.643365 0.928073 F\n0.828176 0.632447 0.408739 F\n0.328176 0.367553 0.091261 F\n0.171824 0.367553 0.591261 F\n0.671824 0.632447 0.908739 F\n0.713770 0.899227 0.379267 F\n0.213770 0.100773 0.120733 F\n0.286230 0.100773 0.620733 F\n0.786230 0.899227 0.879267 F\n0.668096 0.635092 0.540163 F\n0.168096 0.364908 0.959837 F\n0.331904 0.364908 0.459837 F\n0.831904 0.635092 0.040163 F\n0.649178 0.964955 0.648826 F\n0.149178 0.035045 0.851174 F\n0.350822 0.035045 0.351174 F\n0.850822 0.964955 0.148826 F\n0.598246 0.980659 0.903326 F\n0.098246 0.019341 0.596674 F\n0.401754 0.019341 0.096674 F\n0.901754 0.980659 0.403326 F\n0.316114 0.461798 0.816960 F\n0.816114 0.538202 0.683040 F\n0.683886 0.538202 0.183040 F\n0.183886 0.461798 0.316960 F\n0.505997 0.172884 0.576097 F\n0.005997 0.827116 0.923903 F\n0.494003 0.827116 0.423903 F\n0.994003 0.172884 0.076097 F\n0.452629 0.182582 0.837639 F\n0.952629 0.817418 0.662361 F\n0.547371 0.817418 0.162361 F\n0.047371 0.182582 0.337639 F\n0.632064 0.292675 0.765603 F\n0.132064 0.707325 0.734397 F\n0.367936 0.707325 0.234397 F\n0.867936 0.292675 0.265603 F\n0.476834 0.877119 0.716702 F\n0.976834 0.122881 0.783298 F\n0.523166 0.122881 0.283298 F\n0.023166 0.877119 0.216702 F\n0.325618 0.713260 0.610160 F\n0.825618 0.286740 0.889840 F\n0.674382 0.286740 0.389840 F\n0.174382 0.713260 0.110160 F\n",
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