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{
"id": "mp-1198345",
"created_at": "2022-09-04T14:39:05.799149Z",
"structure_string": "Fe20 Si12 O48\n1.0\n4.893211 0.000000 0.000000\n0.000000 10.401521 0.000000\n0.000000 0.000000 17.852616\nFe Si O\n20 12 48\ndirect\n0.994672 0.729699 0.080476 Fe\n0.505328 0.229699 0.419524 Fe\n0.005328 0.270301 0.580476 Fe\n0.494672 0.770301 0.919524 Fe\n0.005328 0.270301 0.919524 Fe\n0.494672 0.770301 0.580476 Fe\n0.994672 0.729699 0.419524 Fe\n0.505328 0.229699 0.080476 Fe\n0.482566 0.783113 0.250000 Fe\n0.017434 0.283113 0.250000 Fe\n0.517434 0.216887 0.750000 Fe\n0.982566 0.716887 0.750000 Fe\n0.502929 0.507702 0.159132 Fe\n0.997071 0.007702 0.340868 Fe\n0.497071 0.492298 0.659132 Fe\n0.002929 0.992298 0.840868 Fe\n0.497071 0.492298 0.840868 Fe\n0.002929 0.992298 0.659132 Fe\n0.502929 0.507702 0.340868 Fe\n0.997071 0.007702 0.159132 Fe\n0.931782 0.600051 0.250000 Si\n0.568218 0.100051 0.250000 Si\n0.068218 0.399949 0.750000 Si\n0.431782 0.899949 0.750000 Si\n0.064493 0.406188 0.080122 Si\n0.435507 0.906188 0.419878 Si\n0.935507 0.593812 0.580122 Si\n0.564493 0.093812 0.919878 Si\n0.935507 0.593812 0.919878 Si\n0.564493 0.093812 0.580122 Si\n0.064493 0.406188 0.419878 Si\n0.435507 0.906188 0.080122 Si\n0.266573 0.596072 0.250000 O\n0.233427 0.096072 0.250000 O\n0.733427 0.403928 0.750000 O\n0.766573 0.903928 0.750000 O\n0.766283 0.894193 0.086562 O\n0.733717 0.394193 0.413438 O\n0.233717 0.105807 0.586562 O\n0.266283 0.605807 0.913438 O\n0.233717 0.105807 0.913438 O\n0.266283 0.605807 0.586562 O\n0.766283 0.894193 0.413438 O\n0.733717 0.394193 0.086562 O\n0.327149 0.055571 0.084968 O\n0.172851 0.555571 0.415032 O\n0.672851 0.944429 0.584968 O\n0.827149 0.444429 0.915032 O\n0.672851 0.944429 0.915032 O\n0.827149 0.444429 0.584968 O\n0.327149 0.055571 0.415032 O\n0.172851 0.555571 0.084968 O\n0.296409 0.822554 0.011366 O\n0.203591 0.322554 0.488634 O\n0.703591 0.177446 0.511366 O\n0.796409 0.677446 0.988634 O\n0.703591 0.177446 0.988634 O\n0.796409 0.677446 0.511366 O\n0.296409 0.822554 0.488634 O\n0.203591 0.322554 0.011366 O\n0.270493 0.833828 0.151045 O\n0.229507 0.333828 0.348955 O\n0.729507 0.166172 0.651045 O\n0.770493 0.666172 0.848955 O\n0.729507 0.166172 0.848955 O\n0.770493 0.666172 0.651045 O\n0.270493 0.833828 0.348955 O\n0.229507 0.333828 0.151045 O\n0.790529 0.672674 0.176484 O\n0.709471 0.172674 0.323516 O\n0.209471 0.327326 0.676484 O\n0.290529 0.827326 0.823516 O\n0.209471 0.327326 0.823516 O\n0.290529 0.827326 0.676484 O\n0.790529 0.672674 0.323516 O\n0.709471 0.172674 0.176484 O\n0.210880 0.543416 0.750000 O\n0.289120 0.043416 0.750000 O\n0.789120 0.456584 0.250000 O\n0.710880 0.956584 0.250000 O\n",
"nsites": 80,
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"elements": [
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"Si",
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],
"chemical_system": "Fe-O-Si",
"density": 4.060508293828946,
"density_atomic": 0.0880435062829577,
"volume": 908.6416861101923,
"volume_molar": 6.839960167699144,
"formula_full": "Fe20 Si12 O48",
"formula_reduced": "Fe5(SiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -658.7762848299999,
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"updated_at": "2021-11-28T01:34:28.919000Z",
"spacegroup": 62
},
{
"id": "mp-1220412",
"created_at": "2022-09-04T14:39:05.483199Z",
"structure_string": "Nb2 Cu2 Se4\n1.0\n1.788342 -3.097500 0.000000\n1.788342 3.097500 0.000000\n0.000000 0.000000 13.922326\nNb Cu Se\n2 2 4\ndirect\n0.333333 0.666667 0.246853 Nb\n0.666667 0.333333 0.746853 Nb\n0.333333 0.666667 0.461214 Cu\n0.666667 0.333333 0.961214 Cu\n0.333333 0.666667 0.868085 Se\n0.666667 0.333333 0.129848 Se\n0.666667 0.333333 0.368085 Se\n0.333333 0.666667 0.629848 Se\n",
"nsites": 8,
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"elements": [
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"Cu",
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],
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"density": 6.768926374440688,
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"volume": 154.24236860403298,
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"formula_full": "Nb2 Cu2 Se4",
"formula_reduced": "NbCuSe2",
"formula_anonymous": "ABC2",
"energy": -48.8622973,
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"updated_at": "2021-11-28T01:34:43.304000Z",
"spacegroup": 186
},
{
"id": "mp-1224045",
"created_at": "2022-09-04T14:39:05.824627Z",
"structure_string": "In1 Ga5 As4\n1.0\n-2.906622 -2.906622 0.000000\n0.000000 2.906622 -2.906622\n9.055585 -11.962207 -9.055585\nIn Ga As\n1 5 4\ndirect\n0.354087 0.645913 0.937738 In\n0.991954 0.008046 0.024138 Ga\n0.595777 0.404223 0.212669 Ga\n0.199257 0.800743 0.402228 Ga\n0.802789 0.197211 0.591634 Ga\n0.406078 0.593922 0.781765 Ga\n0.945243 0.054757 0.164270 As\n0.548190 0.451810 0.355431 As\n0.151457 0.848543 0.545629 As\n0.755168 0.244832 0.734497 As\n",
"nsites": 10,
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"elements": [
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"As"
],
"chemical_system": "As-Ga-In",
"density": 4.987492784593056,
"density_atomic": 0.039358694849958374,
"volume": 254.07346554863153,
"volume_molar": 15.300661729148699,
"formula_full": "In1 Ga5 As4",
"formula_reduced": "InGa5As4",
"formula_anonymous": "AB4C5",
"energy": -38.64428033,
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"total_magnetization": 3.31e-05,
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"updated_at": "2021-11-28T01:34:24.446000Z",
"spacegroup": 160
},
{
"id": "mp-1265479",
"created_at": "2022-09-04T14:39:05.280379Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.351894 0.043373 0.022577\n-3.139148 5.365526 0.018799\n-0.027209 -0.157667 30.639498\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.343045 0.644552 0.039196 Ba\n0.310288 0.659286 0.708799 Ba\n0.327699 0.652907 0.393785 Ba\n0.673210 0.347880 0.553634 Ba\n0.674084 0.372915 0.877730 Ba\n0.690643 0.322101 0.217528 Ba\n0.388371 0.638157 0.272377 Yb\n0.395007 0.761420 0.922827 Yb\n0.336815 0.672676 0.568551 Yb\n0.688137 0.326244 0.104821 Yb\n0.667750 0.331410 0.445247 Yb\n0.661044 0.334646 0.766581 Yb\n0.138154 0.814056 0.809381 Al\n0.129782 0.802779 0.484879 Al\n0.003562 0.993230 0.067642 Al\n0.185323 0.325597 0.483383 Al\n0.314290 0.200694 0.642135 Al\n0.334944 0.170837 0.317637 Al\n0.339811 0.184123 0.975812 Al\n0.848551 0.668542 0.318077 Al\n0.877880 0.694661 0.642342 Al\n0.854881 0.686010 0.974957 Al\n0.824965 0.135115 0.315739 Al\n0.783924 0.125867 0.645107 Al\n0.829055 0.159532 0.978518 Al\n0.160421 0.797201 0.147459 Si\n0.037977 0.022727 0.231780 Si\n0.986034 0.986284 0.404867 Si\n0.980241 0.002327 0.565745 Si\n0.975536 0.996814 0.731711 Si\n0.991920 0.013038 0.892499 Si\n0.183074 0.347631 0.808545 Si\n0.219125 0.337387 0.147705 Si\n0.632097 0.867801 0.805642 Si\n0.657522 0.865459 0.480375 Si\n0.625478 0.832517 0.140844 Si\n0.053059 0.012402 0.174025 N\n0.252675 0.056113 0.918887 N\n0.284501 0.219964 0.259885 N\n0.237181 0.257239 0.584777 N\n0.550757 0.524894 0.653965 N\n0.521010 0.523332 0.971141 N\n0.528425 0.535090 0.157710 N\n0.495399 0.549898 0.816247 N\n0.516221 0.550629 0.487966 N\n0.741388 0.988105 0.425024 N\n0.729024 0.960648 0.091938 N\n0.723163 0.979338 0.753022 N\n0.462858 0.969746 0.158286 N\n0.462634 0.977472 0.493746 N\n0.463290 0.997844 0.820960 N\n0.025151 0.776028 0.918790 N\n0.823043 0.753952 0.259564 N\n0.040255 0.781633 0.587017 N\n0.047759 0.479796 0.157904 N\n0.006704 0.475069 0.814529 N\n0.006687 0.473665 0.491677 N\n0.808012 0.085588 0.919648 N\n0.772727 0.984817 0.258242 N\n0.725173 0.976383 0.589720 N\n0.994266 0.017274 0.834217 N\n0.017771 0.014944 0.006384 N\n0.006491 0.997149 0.345080 N\n0.969851 0.986896 0.505794 N\n0.002191 0.018021 0.674497 N\n0.052470 0.763233 0.095936 O\n0.994920 0.738186 0.421234 O\n0.009327 0.769197 0.752485 O\n0.981774 0.471564 0.313528 O\n0.948089 0.453296 0.654714 O\n0.950232 0.475046 0.995349 O\n0.247238 0.260015 0.095740 O\n0.240309 0.222491 0.424450 O\n0.216271 0.245949 0.756573 O\n0.503476 0.012077 0.325243 O\n0.477540 0.047202 0.658887 O\n0.507176 0.028822 0.990633 O\n0.532871 0.494574 0.331924 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
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"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 4.967009106633248,
"density_atomic": 0.07439642762632802,
"volume": 1048.4374383105019,
"volume_molar": 8.094663886614947,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.71723087,
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"updated_at": "2021-11-28T01:34:33.960000Z",
"spacegroup": 1
},
{
"id": "mp-1220400",
"created_at": "2022-09-04T14:39:05.135441Z",
"structure_string": "Nd4 Sc2 Nb2 O14\n1.0\n-3.735672 3.789961 5.326865\n3.735672 -3.789961 5.326865\n3.735672 3.789961 -5.326865\nNd Sc Nb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.377376 0.627376 0.750000 O\n0.622624 0.372624 0.250000 O\n0.320896 0.070896 0.250000 O\n0.906739 0.656739 0.250000 O\n0.339779 0.677915 0.266462 O\n0.911453 0.073317 0.233538 O\n0.339779 0.073317 0.661864 O\n0.911453 0.677915 0.838136 O\n0.679104 0.929104 0.750000 O\n0.093261 0.343261 0.750000 O\n0.660221 0.322085 0.733538 O\n0.088547 0.926683 0.766462 O\n0.660221 0.926683 0.338136 O\n0.088547 0.322085 0.161864 O\n",
"nsites": 22,
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"formula_full": "Nd4 Sc2 Nb2 O14",
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},
{
"id": "mp-1207610",
"created_at": "2022-09-04T14:39:05.981496Z",
"structure_string": "Yb4 Be4 Si2 O14\n1.0\n7.291737 0.000000 0.000000\n0.000000 7.291737 0.000000\n0.000000 0.000000 4.938551\nYb Be Si O\n4 4 2 14\ndirect\n0.165177 0.334823 0.507878 Yb\n0.834823 0.665177 0.507878 Yb\n0.665177 0.165177 0.492122 Yb\n0.334823 0.834823 0.492122 Yb\n0.636662 0.863338 0.946571 Be\n0.363338 0.136662 0.946571 Be\n0.136662 0.636662 0.053429 Be\n0.863338 0.363338 0.053429 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.193668 O\n0.500000 0.000000 0.806332 O\n0.624046 0.875954 0.272183 O\n0.375954 0.124046 0.272183 O\n0.124046 0.624046 0.727817 O\n0.875954 0.375954 0.727817 O\n0.079212 0.835139 0.194213 O\n0.920788 0.164861 0.194213 O\n0.164861 0.079212 0.805787 O\n0.420788 0.335139 0.805787 O\n0.835139 0.920788 0.805787 O\n0.579212 0.664861 0.805787 O\n0.335139 0.579212 0.194213 O\n0.664861 0.420788 0.194213 O\n",
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{
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