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{
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"results": [
{
"id": "mp-774373",
"created_at": "2022-09-04T14:44:24.184871Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.148980 0.000000 0.000000\n0.000000 8.260208 0.000000\n0.000000 0.028071 14.304092\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.707292 0.992662 Li\n0.500000 0.660592 0.357944 Li\n0.500000 0.634975 0.649838 Li\n0.500000 0.206914 0.490148 Li\n0.500000 0.156770 0.856831 Li\n0.500000 0.132026 0.151664 Li\n0.000000 0.366466 0.005966 Mn\n0.000000 0.307948 0.679879 Mn\n0.000000 0.863346 0.503755 Fe\n0.000000 0.824014 0.816594 Fe\n0.000000 0.812171 0.180162 Fe\n0.000000 0.324649 0.316511 Fe\n0.500000 0.997175 0.665919 B\n0.000000 0.998773 0.999292 B\n0.500000 0.000178 0.333334 B\n0.500000 0.500696 0.168566 B\n0.000000 0.502069 0.499812 B\n0.500000 0.502554 0.833185 B\n0.500000 0.987712 0.430378 O\n0.500000 0.981200 0.762660 O\n0.500000 0.861480 0.608351 O\n0.500000 0.861117 0.278438 O\n0.000000 0.845710 0.958231 O\n0.500000 0.654100 0.127999 O\n0.500000 0.652600 0.789363 O\n0.000000 0.640497 0.443702 O\n0.000000 0.516396 0.596194 O\n0.500000 0.492582 0.930385 O\n0.500000 0.483117 0.265389 O\n0.500000 0.362526 0.112049 O\n0.500000 0.360840 0.780440 O\n0.000000 0.348949 0.457809 O\n0.500000 0.151569 0.625135 O\n0.500000 0.152460 0.291037 O\n0.000000 0.136437 0.943551 O\n0.000000 0.012101 0.096827 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.247988489603337,
"density_atomic": 0.09675676070635858,
"volume": 372.0670239184039,
"volume_molar": 6.223999972752542,
"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
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"band_gap": 2.7431,
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"total_magnetization": 26.0003155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.850000Z",
"spacegroup": 6
},
{
"id": "mp-759846",
"created_at": "2022-09-04T14:44:24.803474Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.085004 0.000000 0.000000\n0.000000 10.472672 0.000000\n0.000000 0.000000 14.293199\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.748785 0.248970 0.000685 Li\n0.751013 0.251156 0.333050 Li\n0.749404 0.249516 0.666488 Li\n0.251215 0.248970 0.000685 Li\n0.248987 0.251156 0.333050 Li\n0.250596 0.249516 0.666488 Li\n0.750596 0.750484 0.166488 Li\n0.751215 0.751030 0.500685 Li\n0.748987 0.748844 0.833050 Li\n0.249404 0.750484 0.166488 Li\n0.248785 0.751030 0.500685 Li\n0.251013 0.748844 0.833050 Li\n0.500000 0.468368 0.493840 Mn\n0.000000 0.531632 0.993840 Mn\n0.500000 0.969316 0.340291 Mn\n0.000000 0.030684 0.840291 Mn\n0.500000 0.469906 0.825180 Fe\n0.000000 0.530094 0.325180 Fe\n0.500000 0.968079 0.674182 Fe\n0.000000 0.031921 0.174182 Fe\n0.500000 0.470566 0.158888 Co\n0.000000 0.529434 0.658888 Co\n0.500000 0.971560 0.006984 Co\n0.000000 0.028440 0.506984 Co\n0.000000 0.343490 0.140814 P\n0.000000 0.343782 0.471903 P\n0.000000 0.345607 0.805217 P\n0.500000 0.654393 0.305217 P\n0.500000 0.656510 0.640814 P\n0.500000 0.656218 0.971903 P\n0.000000 0.846109 0.028169 P\n0.000000 0.844297 0.361680 P\n0.000000 0.842803 0.692528 P\n0.500000 0.157197 0.192528 P\n0.500000 0.153891 0.528169 P\n0.500000 0.155703 0.861680 P\n0.500000 0.294633 0.233553 O\n0.500000 0.291161 0.570589 O\n0.500000 0.294522 0.901046 O\n0.000000 0.346431 0.247946 O\n0.000000 0.350990 0.579602 O\n0.000000 0.346430 0.912537 O\n0.795398 0.413826 0.096827 O\n0.797999 0.413625 0.426246 O\n0.797779 0.417687 0.761222 O\n0.204602 0.413826 0.096827 O\n0.202001 0.413625 0.426246 O\n0.202221 0.417687 0.761222 O\n0.297779 0.582313 0.261222 O\n0.295398 0.586174 0.596827 O\n0.297999 0.586375 0.926246 O\n0.702221 0.582313 0.261222 O\n0.704602 0.586174 0.596827 O\n0.702001 0.586375 0.926246 O\n0.500000 0.649010 0.079602 O\n0.500000 0.653570 0.412537 O\n0.500000 0.653569 0.747946 O\n0.000000 0.708839 0.070589 O\n0.000000 0.705478 0.401046 O\n0.000000 0.705367 0.733553 O\n0.500000 0.790981 0.262852 O\n0.500000 0.793412 0.598602 O\n0.500000 0.794794 0.933218 O\n0.000000 0.848801 0.254130 O\n0.000000 0.847615 0.584970 O\n0.000000 0.846370 0.920720 O\n0.795898 0.916571 0.071714 O\n0.798496 0.914393 0.407202 O\n0.797045 0.913605 0.736847 O\n0.204102 0.916571 0.071714 O\n0.201504 0.914393 0.407202 O\n0.202955 0.913605 0.736847 O\n0.297045 0.086395 0.236847 O\n0.295898 0.083429 0.571714 O\n0.298496 0.085607 0.907202 O\n0.702955 0.086395 0.236847 O\n0.704102 0.083429 0.571714 O\n0.701504 0.085607 0.907202 O\n0.500000 0.152385 0.084970 O\n0.500000 0.153630 0.420720 O\n0.500000 0.151199 0.754130 O\n0.000000 0.206588 0.098602 O\n0.000000 0.205206 0.433218 O\n0.000000 0.209019 0.762852 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
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"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4671223568509872,
"density_atomic": 0.09222135009706867,
"volume": 910.8519872197145,
"volume_molar": 6.530093903051002,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.5592424,
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"updated_at": "2021-11-28T01:36:39.480000Z",
"spacegroup": 31
},
{
"id": "mp-1245074",
"created_at": "2022-09-04T14:44:25.077011Z",
"structure_string": "Ga50 As50\n1.0\n12.760941 0.151413 -0.788405\n0.167422 13.152978 0.544936\n-0.801701 0.589133 14.264942\nGa As\n50 50\ndirect\n0.227220 0.296017 0.796479 Ga\n0.868533 0.193806 0.638469 Ga\n0.775212 0.464016 0.711591 Ga\n0.362582 0.033103 0.969805 Ga\n0.976630 0.182602 0.913304 Ga\n0.110802 0.930260 0.156279 Ga\n0.144254 0.115487 0.018487 Ga\n0.824112 0.608773 0.093816 Ga\n0.500045 0.585715 0.909894 Ga\n0.282723 0.239961 0.976150 Ga\n0.632640 0.797057 0.506348 Ga\n0.337041 0.220231 0.671653 Ga\n0.915761 0.339450 0.224802 Ga\n0.676609 0.981168 0.830692 Ga\n0.615915 0.801618 0.870373 Ga\n0.101501 0.088617 0.383942 Ga\n0.240146 0.756051 0.420882 Ga\n0.138906 0.355266 0.479666 Ga\n0.660123 0.251684 0.406429 Ga\n0.568442 0.971818 0.139395 Ga\n0.350354 0.567176 0.563338 Ga\n0.615807 0.497258 0.225360 Ga\n0.961201 0.931750 0.371527 Ga\n0.336624 0.887740 0.758964 Ga\n0.436978 0.778142 0.510129 Ga\n0.402537 0.502397 0.127081 Ga\n0.785529 0.913631 0.452791 Ga\n0.475009 0.038261 0.761098 Ga\n0.336201 0.709023 0.074483 Ga\n0.125372 0.205657 0.618311 Ga\n0.446113 0.637093 0.382417 Ga\n0.434759 0.386293 0.546863 Ga\n0.840130 0.711901 0.763612 Ga\n0.034294 0.743909 0.319004 Ga\n0.790418 0.361439 0.574370 Ga\n0.412604 0.090790 0.150040 Ga\n0.970973 0.624729 0.474808 Ga\n0.433662 0.204995 0.851353 Ga\n0.574078 0.217640 0.994534 Ga\n0.842077 0.017698 0.049102 Ga\n0.522956 0.328206 0.261877 Ga\n0.756334 0.268059 0.051040 Ga\n0.274785 0.883476 0.278792 Ga\n0.609159 0.109684 0.270362 Ga\n0.608599 0.113947 0.521559 Ga\n0.984731 0.938585 0.610528 Ga\n0.549830 0.678198 0.750310 Ga\n0.778387 0.672088 0.481709 Ga\n0.260979 0.211218 0.399270 Ga\n0.070225 0.923520 0.839149 Ga\n0.791042 0.715390 0.928781 As\n0.789928 0.248926 0.883127 As\n0.156607 0.017145 0.693132 As\n0.412626 0.146207 0.538903 As\n0.591247 0.978525 0.411170 As\n0.477426 0.380130 0.745465 As\n0.046579 0.419984 0.008982 As\n0.299732 0.527559 0.309267 As\n0.951554 0.430467 0.506508 As\n0.759263 0.433908 0.134607 As\n0.183877 0.685424 0.913435 As\n0.128972 0.116576 0.197683 As\n0.240078 0.416738 0.016921 As\n0.446941 0.270287 0.101436 As\n0.399736 0.956708 0.581475 As\n0.701299 0.636566 0.656609 As\n0.019148 0.611205 0.161179 As\n0.882338 0.000388 0.878795 As\n0.372644 0.719160 0.665996 As\n0.035498 0.734688 0.761090 As\n0.205780 0.970235 0.535818 As\n0.097561 0.811650 0.527017 As\n0.296254 0.462638 0.730155 As\n0.646486 0.677739 0.145350 As\n0.618059 0.409830 0.484479 As\n0.851039 0.230243 0.372822 As\n0.900281 0.163048 0.146314 As\n0.941563 0.826573 0.968019 As\n0.195696 0.930128 0.996184 As\n0.645812 0.034969 0.999172 As\n0.310258 0.070042 0.284413 As\n0.026208 0.613447 0.981658 As\n0.186648 0.563763 0.438480 As\n0.635008 0.568492 0.387200 As\n0.800554 0.894417 0.642717 As\n0.582892 0.412243 0.905200 As\n0.090805 0.629657 0.636572 As\n0.517303 0.734824 0.008012 As\n0.081807 0.426578 0.186149 As\n0.729670 0.063912 0.671978 As\n0.377371 0.359357 0.366648 As\n0.300956 0.535900 0.888377 As\n0.966874 0.121188 0.510641 As\n0.980014 0.459057 0.676648 As\n0.813601 0.084943 0.276824 As\n0.608068 0.814902 0.250596 As\n0.025671 0.272875 0.750648 As\n0.773587 0.436752 0.883393 As\n0.928877 0.859786 0.137071 As\n0.421286 0.767054 0.239218 As\n",
"nsites": 100,
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"elements": [
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"As"
],
"chemical_system": "As-Ga",
"density": 5.043054196878309,
"density_atomic": 0.041992555884430044,
"volume": 2381.3744577780726,
"volume_molar": 14.34097218700823,
"formula_full": "Ga50 As50",
"formula_reduced": "GaAs",
"formula_anonymous": "AB",
"energy": -378.36052158,
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"energy_above_hull": null,
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"total_magnetization": 9e-07,
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"updated_at": "2021-11-28T01:36:33.603000Z",
"spacegroup": 1
},
{
"id": "mp-1521439",
"created_at": "2022-09-04T14:44:24.345540Z",
"structure_string": "Sr1 Eu1 Hf1 In1 O6\n1.0\n-0.000000 -4.165132 -4.165132\n4.165132 -0.000000 -4.165132\n4.165132 -4.165132 0.000000\nSr Eu Hf In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 In\n0.754418 0.245582 0.245582 O\n0.245582 0.754418 0.754418 O\n0.754418 0.245582 0.754418 O\n0.245582 0.754418 0.245582 O\n0.754418 0.754418 0.245582 O\n0.245582 0.245582 0.754418 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Hf",
"In",
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],
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"density": 7.226140101770197,
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"volume": 144.51612368763034,
"volume_molar": 8.702964389364801,
"formula_full": "Sr1 Eu1 Hf1 In1 O6",
"formula_reduced": "SrEuHfInO6",
"formula_anonymous": "ABCDE6",
"energy": -84.3962259,
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"updated_at": "2021-11-28T01:36:23.093000Z",
"spacegroup": 216
},
{
"id": "mp-756144",
"created_at": "2022-09-04T14:44:25.114079Z",
"structure_string": "Li8 Fe2 P4 O16\n1.0\n-3.727243 -5.458629 -0.072922\n4.604463 -0.480269 6.085016\n-1.507424 4.243804 6.365437\nLi Fe P O\n8 2 4 16\ndirect\n0.032487 0.192237 0.326685 Li\n0.532498 0.692432 0.826608 Li\n0.467551 0.307745 0.173364 Li\n0.967531 0.807561 0.673383 Li\n0.626427 0.961870 0.238087 Li\n0.126714 0.461778 0.738055 Li\n0.873650 0.538117 0.261961 Li\n0.373356 0.038206 0.761931 Li\n0.500004 0.499984 0.500060 Fe\n0.999861 0.999971 0.999957 Fe\n0.770643 0.136713 0.592958 P\n0.270575 0.636685 0.092959 P\n0.729397 0.363321 0.907024 P\n0.229377 0.863315 0.407035 P\n0.002678 0.221301 0.690675 O\n0.502657 0.721245 0.190719 O\n0.497282 0.278900 0.809254 O\n0.997331 0.778577 0.309333 O\n0.792475 0.037013 0.470846 O\n0.292492 0.537159 0.970763 O\n0.707540 0.462972 0.029113 O\n0.207519 0.962904 0.529258 O\n0.864811 0.183631 0.056888 O\n0.365048 0.683704 0.556981 O\n0.635152 0.316386 0.442967 O\n0.134923 0.816265 0.943160 O\n0.170138 0.472502 0.276666 O\n0.670092 0.972674 0.776695 O\n0.329838 0.027528 0.223206 O\n0.829955 0.527303 0.723412 O\n",
"nsites": 30,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8719313309285313,
"density_atomic": 0.09483677061682091,
"volume": 316.332998317838,
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"formula_full": "Li8 Fe2 P4 O16",
"formula_reduced": "Li4Fe(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -210.22266623,
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"updated_at": "2021-11-28T01:36:35.850000Z",
"spacegroup": 2
},
{
"id": "mp-1080030",
"created_at": "2022-09-04T14:44:25.120390Z",
"structure_string": "B1 C7\n1.0\n1.267909 -2.196082 0.000000\n1.267909 2.196082 0.000000\n0.000000 0.000000 8.522268\nB C\n1 7\ndirect\n0.000000 0.000000 0.322868 B\n0.000000 0.000000 0.512178 C\n0.333333 0.666667 0.000019 C\n0.333333 0.666667 0.816284 C\n0.666667 0.333333 0.754955 C\n0.666667 0.333333 0.573526 C\n0.666667 0.333333 0.063545 C\n0.666667 0.333333 0.239094 C\n",
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"energy": -69.40185768,
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"spacegroup": 156
},
{
"id": "mp-1234207",
"created_at": "2022-09-04T14:44:25.122869Z",
"structure_string": "Mg1 Mn8 O13 F3\n1.0\n4.894954 0.310918 -5.152333\n0.228073 5.722559 -0.134030\n4.549857 0.072373 4.830737\nMg Mn O F\n1 8 13 3\ndirect\n0.111178 0.401430 0.877649 Mg\n0.407928 0.361605 0.139307 Mn\n0.134610 0.709876 0.386197 Mn\n0.859969 0.141777 0.124177 Mn\n0.381507 0.121937 0.636285 Mn\n0.139228 0.876470 0.875333 Mn\n0.625065 0.845408 0.367344 Mn\n0.619171 0.641098 0.865434 Mn\n0.835011 0.316769 0.601642 Mn\n0.127330 0.115597 0.073183 O\n0.186580 0.622891 0.097001 O\n0.590754 0.619196 0.153347 O\n0.098062 0.658959 0.665661 O\n0.358280 0.896173 0.423153 O\n0.099982 0.133855 0.678153 O\n0.597584 0.108043 0.169768 O\n0.399833 0.887062 0.837911 O\n0.636608 0.076435 0.582232 O\n0.889451 0.891705 0.331644 O\n0.403865 0.360105 0.847052 O\n0.660805 0.593906 0.578856 O\n0.824398 0.377316 0.891286 O\n0.332985 0.378810 0.425455 F\n0.933586 0.391848 0.345224 F\n0.866234 0.864585 0.906705 F\n",
"nsites": 25,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 4.500580523462114,
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"volume": 268.8976458089733,
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"formula_full": "Mg1 Mn8 O13 F3",
"formula_reduced": "MgMn8O13F3",
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