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{
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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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],
"chemical_system": "Fe-O-Si",
"density": 4.060508293828946,
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"volume": 908.6416861101923,
"volume_molar": 6.839960167699144,
"formula_full": "Fe20 Si12 O48",
"formula_reduced": "Fe5(SiO4)3",
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"energy": -658.7762848299999,
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"updated_at": "2021-11-28T01:34:28.919000Z",
"spacegroup": 62
},
{
"id": "mp-706912",
"created_at": "2022-09-04T14:39:05.813561Z",
"structure_string": "K4 H2 S4 N2 O12\n1.0\n3.866152 6.371573 0.000000\n-3.866152 6.371573 0.000000\n0.000000 0.003394 7.278158\nK H S N O\n4 2 4 2 12\ndirect\n0.291000 0.017811 0.141649 K\n0.982189 0.709000 0.358351 K\n0.709000 0.982189 0.858351 K\n0.017811 0.291000 0.641649 K\n0.452814 0.547186 0.250000 H\n0.547186 0.452814 0.750000 H\n0.777678 0.421819 0.137730 S\n0.578181 0.222322 0.362270 S\n0.222322 0.578181 0.862270 S\n0.421819 0.777678 0.637730 S\n0.584433 0.415567 0.250000 N\n0.415567 0.584433 0.750000 N\n0.826666 0.287680 0.976905 O\n0.712320 0.173334 0.523095 O\n0.173334 0.712320 0.023095 O\n0.287680 0.826666 0.476905 O\n0.696825 0.636157 0.092289 O\n0.363843 0.303175 0.407711 O\n0.303175 0.363843 0.907711 O\n0.636157 0.696825 0.592289 O\n0.947623 0.347698 0.267926 O\n0.652302 0.052377 0.232074 O\n0.052377 0.652302 0.732074 O\n0.347698 0.947623 0.767926 O\n",
"nsites": 24,
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"volume": 358.57256908735366,
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"formula_full": "K4 H2 S4 N2 O12",
"formula_reduced": "K2HS2NO6",
"formula_anonymous": "ABC2D2E6",
"energy": -146.36721323,
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"updated_at": "2021-11-28T01:34:42.727000Z",
"spacegroup": 15
},
{
"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",
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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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"updated_at": "2021-11-28T01:34:24.446000Z",
"spacegroup": 160
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{
"id": "mp-543046",
"created_at": "2022-09-04T14:39:05.839935Z",
"structure_string": "Cs4 Sc4 P8 H8 O32\n1.0\n9.324479 0.000000 0.000000\n0.000000 5.426677 0.000000\n0.000000 1.147839 14.895736\nCs Sc P H O\n4 4 8 8 32\ndirect\n0.503715 0.731467 0.111592 Cs\n0.003715 0.268533 0.388408 Cs\n0.496285 0.268533 0.888408 Cs\n0.996285 0.731467 0.611592 Cs\n0.964005 0.748330 0.150596 Sc\n0.464005 0.251670 0.349404 Sc\n0.035995 0.251670 0.849404 Sc\n0.535995 0.748330 0.650596 Sc\n0.151430 0.278250 0.061160 P\n0.651430 0.721750 0.438840 P\n0.848570 0.721750 0.938840 P\n0.348570 0.278250 0.561160 P\n0.245476 0.773201 0.306903 P\n0.745476 0.226799 0.193097 P\n0.754524 0.226799 0.693097 P\n0.254524 0.773201 0.806903 P\n0.802193 0.833922 0.329682 H\n0.302193 0.166078 0.170318 H\n0.197807 0.166078 0.670318 H\n0.697807 0.833922 0.829682 H\n0.289620 0.746039 0.452055 H\n0.789620 0.253961 0.047945 H\n0.710380 0.253961 0.547945 H\n0.210380 0.746039 0.952055 H\n0.045021 0.088554 0.102827 O\n0.545021 0.911446 0.397173 O\n0.954979 0.911446 0.897173 O\n0.454979 0.088554 0.602827 O\n0.174297 0.256715 0.960483 O\n0.674297 0.743285 0.539517 O\n0.825703 0.743285 0.039517 O\n0.325703 0.256715 0.460483 O\n0.113968 0.545292 0.081076 O\n0.613968 0.454708 0.418924 O\n0.886032 0.454708 0.918924 O\n0.386032 0.545292 0.581076 O\n0.807744 0.783034 0.395719 O\n0.307744 0.216966 0.104281 O\n0.192256 0.216966 0.604281 O\n0.692256 0.783034 0.895719 O\n0.098839 0.738411 0.263838 O\n0.598839 0.261589 0.236162 O\n0.901161 0.261589 0.736162 O\n0.401161 0.738411 0.763838 O\n0.351257 0.564905 0.291507 O\n0.851257 0.435095 0.208493 O\n0.648743 0.435095 0.708493 O\n0.148743 0.564905 0.791507 O\n0.308301 0.031797 0.279134 O\n0.808301 0.968203 0.220866 O\n0.691699 0.968203 0.720866 O\n0.191699 0.031797 0.779134 O\n0.204872 0.762751 0.412876 O\n0.704872 0.237249 0.087124 O\n0.795128 0.237249 0.587124 O\n0.295128 0.762751 0.912876 O\n",
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"formula_full": "Cs4 Sc4 P8 H8 O32",
"formula_reduced": "CsScP2(HO4)2",
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"updated_at": "2021-11-28T01:34:29.407000Z",
"spacegroup": 14
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{
"id": "mp-1102138",
"created_at": "2022-09-04T14:39:05.870649Z",
"structure_string": "Ti4 Co4 P4\n1.0\n3.548158 0.000000 0.000000\n0.000000 6.038015 0.000000\n0.000000 0.000000 6.842224\nTi Co P\n4 4 4\ndirect\n0.250000 0.975513 0.322286 Ti\n0.250000 0.475513 0.177714 Ti\n0.750000 0.024487 0.677714 Ti\n0.750000 0.524487 0.822286 Ti\n0.250000 0.859667 0.938464 Co\n0.250000 0.359667 0.561536 Co\n0.750000 0.140333 0.061536 Co\n0.750000 0.640333 0.438464 Co\n0.250000 0.232251 0.877525 P\n0.250000 0.732251 0.622475 P\n0.750000 0.767749 0.122475 P\n0.750000 0.267749 0.377525 P\n",
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"formula_full": "Ti4 Co4 P4",
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{
"id": "mp-1207610",
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"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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}