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{
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"results": [
{
"id": "mp-867475",
"created_at": "2022-09-04T14:44:18.669540Z",
"structure_string": "Ta1 Sn1 Ru2\n1.0\n0.000000 3.193289 3.193289\n3.193289 0.000000 3.193289\n3.193289 3.193289 0.000000\nTa Sn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-18831",
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"structure_string": "Y4 Mn4 O14\n1.0\n0.000000 5.028728 5.028728\n5.028728 0.000000 5.028728\n5.028728 5.028728 0.000000\nY Mn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.295066 0.295066 0.704934 O\n0.545066 0.545066 0.954934 O\n0.704934 0.295066 0.704934 O\n0.704934 0.295066 0.295066 O\n0.295066 0.704934 0.704934 O\n0.295066 0.704934 0.295066 O\n0.704934 0.704934 0.295066 O\n0.954934 0.545066 0.545066 O\n0.545066 0.954934 0.954934 O\n0.954934 0.954934 0.545066 O\n0.954934 0.545066 0.954934 O\n0.545066 0.954934 0.545066 O\n",
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"elements": [
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"formula_full": "Y4 Mn4 O14",
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"updated_at": "2021-11-28T01:37:27.517000Z",
"spacegroup": 227
},
{
"id": "mp-1220762",
"created_at": "2022-09-04T14:41:36.217357Z",
"structure_string": "Pr20 Ti16 Ga4 O68\n1.0\n5.538544 0.000000 0.000000\n0.000000 7.787568 0.000000\n0.000000 3.944339 31.831680\nPr Ti Ga O\n20 16 4 68\ndirect\n0.131585 0.142776 0.720571 Pr\n0.638444 0.854538 0.780409 Pr\n0.361556 0.854538 0.280409 Pr\n0.868415 0.142776 0.220571 Pr\n0.252228 0.303280 0.904108 Pr\n0.745035 0.700984 0.594833 Pr\n0.254965 0.700984 0.094833 Pr\n0.747772 0.303280 0.404108 Pr\n0.195024 0.641937 0.703001 Pr\n0.702355 0.358933 0.801766 Pr\n0.297645 0.358933 0.301766 Pr\n0.804976 0.641937 0.203001 Pr\n0.237421 0.781760 0.917106 Pr\n0.729626 0.212335 0.581752 Pr\n0.270374 0.212335 0.081752 Pr\n0.762579 0.781760 0.417106 Pr\n0.756756 0.742049 0.004807 Pr\n0.257221 0.260177 0.492446 Pr\n0.742779 0.260177 0.992446 Pr\n0.243244 0.742049 0.504807 Pr\n0.204377 0.084029 0.823305 Ti\n0.695925 0.919269 0.676336 Ti\n0.304075 0.919269 0.176336 Ti\n0.795623 0.084029 0.323305 Ti\n0.740573 0.046676 0.906387 Ti\n0.230945 0.951713 0.592828 Ti\n0.769055 0.951713 0.092828 Ti\n0.259427 0.046676 0.406387 Ti\n0.253144 0.002194 0.999055 Ti\n0.746856 0.002194 0.499055 Ti\n0.204235 0.596386 0.822585 Ti\n0.690165 0.405948 0.678645 Ti\n0.309835 0.405948 0.178645 Ti\n0.795765 0.596386 0.322585 Ti\n0.233329 0.455184 0.593425 Ti\n0.766671 0.455184 0.093425 Ti\n0.252239 0.499721 0.999707 Ga\n0.747761 0.499721 0.499707 Ga\n0.736529 0.545753 0.905988 Ga\n0.263471 0.545753 0.405988 Ga\n0.819099 0.284368 0.918610 O\n0.317155 0.712066 0.580302 O\n0.682845 0.712066 0.080302 O\n0.180901 0.284368 0.418610 O\n0.468580 0.487359 0.949054 O\n0.969509 0.512304 0.551563 O\n0.030491 0.512304 0.051563 O\n0.531420 0.487359 0.449054 O\n0.460464 0.063882 0.950369 O\n0.962964 0.938821 0.551101 O\n0.037036 0.938821 0.051101 O\n0.539536 0.063882 0.450369 O\n0.431870 0.916057 0.711329 O\n0.937064 0.080588 0.788919 O\n0.062936 0.080588 0.288919 O\n0.568130 0.916057 0.211329 O\n0.422281 0.131616 0.779442 O\n0.916715 0.871177 0.720091 O\n0.083285 0.871177 0.220091 O\n0.577719 0.131616 0.279442 O\n0.140477 0.331761 0.829127 O\n0.644786 0.664161 0.670778 O\n0.355214 0.664161 0.170778 O\n0.859523 0.331761 0.329127 O\n0.407239 0.370127 0.703876 O\n0.922670 0.630393 0.794465 O\n0.077330 0.630393 0.294465 O\n0.592761 0.370127 0.203876 O\n0.531583 0.026265 0.036017 O\n0.032896 0.978685 0.464950 O\n0.967104 0.978685 0.964950 O\n0.468417 0.026265 0.536017 O\n0.531420 0.440100 0.036290 O\n0.029293 0.557557 0.464398 O\n0.970707 0.557557 0.964398 O\n0.468580 0.440100 0.536290 O\n0.037325 0.870927 0.637019 O\n0.537700 0.124600 0.862938 O\n0.462300 0.124600 0.362938 O\n0.962675 0.870927 0.137019 O\n0.409263 0.593841 0.774139 O\n0.900959 0.403969 0.725147 O\n0.099041 0.403969 0.225147 O\n0.590737 0.593841 0.274139 O\n0.675282 0.798433 0.913148 O\n0.174849 0.205533 0.589987 O\n0.825151 0.205533 0.089987 O\n0.324718 0.798433 0.413148 O\n0.041282 0.493045 0.637854 O\n0.524950 0.507022 0.859922 O\n0.475050 0.507022 0.359922 O\n0.958718 0.493045 0.137854 O\n0.548043 0.422520 0.618972 O\n0.048791 0.580198 0.880230 O\n0.951209 0.580198 0.380230 O\n0.451957 0.422520 0.118972 O\n0.296601 0.834858 0.830577 O\n0.787350 0.165826 0.668860 O\n0.212650 0.165826 0.168860 O\n0.703399 0.834858 0.330577 O\n0.323803 0.755587 0.997830 O\n0.827512 0.245255 0.503630 O\n0.172488 0.245255 0.003630 O\n0.676197 0.755587 0.497830 O\n0.544997 0.960964 0.619141 O\n0.048899 0.034497 0.880861 O\n0.951101 0.034497 0.380861 O\n0.455003 0.960964 0.119141 O\n",
"nsites": 108,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-O-Pr-Ti",
"density": 5.987894524479723,
"density_atomic": 0.07866231676426214,
"volume": 1372.9572741120505,
"volume_molar": 7.65568700200803,
"formula_full": "Pr20 Ti16 Ga4 O68",
"formula_reduced": "Pr5Ti4GaO17",
"formula_anonymous": "AB4C5D17",
"energy": -957.57302252,
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"updated_at": "2021-11-28T01:35:29.265000Z",
"spacegroup": 7
},
{
"id": "mp-752681",
"created_at": "2022-09-04T14:45:02.966018Z",
"structure_string": "Eu6 W1 O12\n1.0\n4.335032 -5.015756 0.000000\n4.335032 5.015756 0.000000\n-1.468342 0.000000 6.464850\nEu W O\n6 1 12\ndirect\n0.139281 0.303229 0.605581 Eu\n0.394419 0.860719 0.696771 Eu\n0.696771 0.394419 0.860719 Eu\n0.303229 0.605581 0.139281 Eu\n0.605581 0.139281 0.303229 Eu\n0.860719 0.696771 0.394419 Eu\n0.000000 0.000000 0.000000 W\n0.073131 0.290105 0.966995 O\n0.033005 0.926869 0.709895 O\n0.406443 0.566331 0.823639 O\n0.176361 0.593557 0.433669 O\n0.709895 0.033005 0.926869 O\n0.433669 0.176361 0.593557 O\n0.566331 0.823639 0.406443 O\n0.290105 0.966995 0.073131 O\n0.823639 0.406443 0.566331 O\n0.593557 0.433669 0.176361 O\n0.966995 0.073131 0.290105 O\n0.926869 0.709895 0.033005 O\n",
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"elements": [
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"density": 7.605338956906088,
"density_atomic": 0.06758284088051088,
"volume": 281.1364505021733,
"volume_molar": 8.91075409310979,
"formula_full": "Eu6 W1 O12",
"formula_reduced": "Eu6WO12",
"formula_anonymous": "AB6C12",
"energy": -168.46593373,
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"updated_at": "2021-11-28T01:36:47.738000Z",
"spacegroup": 148
},
{
"id": "mp-1194487",
"created_at": "2022-09-04T14:40:04.261715Z",
"structure_string": "Yb1 Mn28\n1.0\n-4.355194 4.355194 4.355194\n4.355194 -4.355194 4.355194\n4.355194 4.355194 -4.355194\nYb Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Yb\n0.626016 0.000000 0.000000 Mn\n0.000000 0.626016 0.000000 Mn\n0.000000 0.000000 0.626016 Mn\n0.373984 0.373984 0.373984 Mn\n0.392704 0.678253 0.000000 Mn\n0.714451 0.321747 0.321747 Mn\n0.392704 0.000000 0.678253 Mn\n0.678253 0.392704 0.000000 Mn\n0.000000 0.392704 0.678253 Mn\n0.321747 0.714451 0.321747 Mn\n0.321747 0.321747 0.714451 Mn\n0.000000 0.678253 0.392704 Mn\n0.678253 0.000000 0.392704 Mn\n0.607296 0.607296 0.285549 Mn\n0.285549 0.607296 0.607296 Mn\n0.607296 0.285549 0.607296 Mn\n0.377415 0.198632 0.000000 Mn\n0.178783 0.801368 0.801368 Mn\n0.377415 0.000000 0.198632 Mn\n0.198632 0.377415 0.000000 Mn\n0.000000 0.377415 0.198632 Mn\n0.801368 0.178783 0.801368 Mn\n0.801368 0.801368 0.178783 Mn\n0.000000 0.198632 0.377415 Mn\n0.198632 0.000000 0.377415 Mn\n0.622585 0.622585 0.821217 Mn\n0.821217 0.622585 0.622585 Mn\n0.622585 0.821217 0.622585 Mn\n",
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"formula_full": "Yb1 Mn28",
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{
"id": "mp-1220602",
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"structure_string": "Nb3 Si1\n1.0\n-1.606905 -2.729225 0.000000\n-1.606905 2.729225 0.000000\n0.000000 0.000000 -8.136732\nNb Si\n3 1\ndirect\n0.999273 0.000727 0.484473 Nb\n0.999273 0.000727 0.015527 Nb\n0.665771 0.334229 0.750000 Nb\n0.335684 0.664316 0.250000 Si\n",
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{
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"structure_string": "Mn14 Fe6\n1.0\n6.069068 0.000000 0.000000\n0.000000 6.048625 0.000000\n0.000000 0.019881 6.049905\nMn Fe\n14 6\ndirect\n0.374574 0.949649 0.549466 Mn\n0.874574 0.050351 0.450534 Mn\n0.125961 0.449013 0.947561 Mn\n0.625961 0.550987 0.052439 Mn\n0.801589 0.373851 0.698773 Mn\n0.699693 0.874076 0.796916 Mn\n0.199693 0.125924 0.203084 Mn\n0.301589 0.626149 0.301227 Mn\n0.948200 0.797809 0.126696 Mn\n0.051116 0.699088 0.622017 Mn\n0.448200 0.202191 0.873304 Mn\n0.551116 0.300912 0.377983 Mn\n0.309393 0.806460 0.942346 Mn\n0.809393 0.193540 0.057654 Mn\n0.190735 0.306473 0.559023 Fe\n0.690735 0.693527 0.440977 Fe\n0.939579 0.440830 0.304313 Fe\n0.559160 0.942729 0.191118 Fe\n0.439579 0.559170 0.695687 Fe\n0.059160 0.057271 0.808882 Fe\n",
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"formula_full": "Mn14 Fe6",
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{
"id": "mp-1215422",
"created_at": "2022-09-04T14:48:03.421257Z",
"structure_string": "Zr2 S1 O3\n1.0\n3.859267 0.000000 0.000000\n0.000000 3.859267 0.000000\n0.000000 0.000000 5.524126\nZr S O\n2 1 3\ndirect\n0.500000 0.000000 0.781091 Zr\n0.000000 0.500000 0.218909 Zr\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Cr28 N56\n1.0\n9.141115 0.000000 0.000000\n0.000000 13.521872 0.000000\n0.000000 4.503503 15.951166\nCr N\n28 56\ndirect\n0.184606 0.138823 0.110090 Cr\n0.815394 0.138823 0.110090 Cr\n0.815394 0.861177 0.889910 Cr\n0.184606 0.861177 0.889910 Cr\n0.814980 0.884549 0.218438 Cr\n0.185020 0.884549 0.218438 Cr\n0.185020 0.115451 0.781562 Cr\n0.814980 0.115451 0.781562 Cr\n0.312843 0.903983 0.404957 Cr\n0.687157 0.903983 0.404957 Cr\n0.687157 0.096017 0.595043 Cr\n0.312843 0.096017 0.595043 Cr\n0.814158 0.139036 0.401914 Cr\n0.185842 0.139036 0.401914 Cr\n0.185842 0.860964 0.598086 Cr\n0.814158 0.860964 0.598086 Cr\n0.313475 0.292856 0.227175 Cr\n0.686525 0.292856 0.227175 Cr\n0.686525 0.707144 0.772825 Cr\n0.313475 0.707144 0.772825 Cr\n0.812409 0.513961 0.097032 Cr\n0.187591 0.513961 0.097032 Cr\n0.187591 0.486039 0.902968 Cr\n0.812409 0.486039 0.902968 Cr\n0.686484 0.246299 0.914278 Cr\n0.313516 0.246299 0.914278 Cr\n0.313516 0.753701 0.085722 Cr\n0.686484 0.753701 0.085722 Cr\n0.000000 0.165693 0.107037 N\n0.000000 0.834307 0.892963 N\n0.000000 0.859470 0.221320 N\n0.000000 0.140530 0.778680 N\n0.500000 0.885279 0.410493 N\n0.500000 0.114721 0.589507 N\n0.000000 0.113659 0.405571 N\n0.000000 0.886341 0.594429 N\n0.500000 0.288847 0.243679 N\n0.500000 0.711153 0.756321 N\n0.000000 0.504990 0.105921 N\n0.000000 0.495010 0.894079 N\n0.500000 0.256667 0.923724 N\n0.500000 0.743333 0.076276 N\n0.237730 0.843820 0.502411 N\n0.762270 0.843820 0.502411 N\n0.762270 0.156180 0.497589 N\n0.237730 0.156180 0.497589 N\n0.247553 0.168912 0.007785 N\n0.752447 0.168912 0.007785 N\n0.752447 0.831088 0.992215 N\n0.247553 0.831088 0.992215 N\n0.263386 0.416569 0.176246 N\n0.736614 0.416569 0.176246 N\n0.736614 0.583431 0.823754 N\n0.263386 0.583431 0.823754 N\n0.272101 0.214711 0.163602 N\n0.727899 0.214711 0.163602 N\n0.727899 0.785289 0.836398 N\n0.272101 0.785289 0.836398 N\n0.210204 0.010324 0.160877 N\n0.789796 0.010324 0.160877 N\n0.789796 0.989676 0.839123 N\n0.210204 0.989676 0.839123 N\n0.279577 0.032971 0.387746 N\n0.720423 0.032971 0.387746 N\n0.720423 0.967029 0.612254 N\n0.279577 0.967029 0.612254 N\n0.725595 0.807829 0.165941 N\n0.274405 0.807829 0.165941 N\n0.274405 0.192171 0.834059 N\n0.725595 0.192171 0.834059 N\n0.762421 0.500000 0.000000 N\n0.237579 0.500000 0.000000 N\n0.754106 0.864794 0.320252 N\n0.245894 0.864794 0.320252 N\n0.245894 0.135206 0.679748 N\n0.754106 0.135206 0.679748 N\n0.759977 0.631286 0.109283 N\n0.240023 0.631286 0.109283 N\n0.240023 0.368714 0.890717 N\n0.759977 0.368714 0.890717 N\n0.779983 0.247500 0.321205 N\n0.220017 0.247500 0.321205 N\n0.220017 0.752500 0.678795 N\n0.779983 0.752500 0.678795 N\n",
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"spacegroup": 10
},
{
"id": "mp-22268",
"created_at": "2022-09-04T14:41:18.454879Z",
"structure_string": "Zr4 P4 Ru4\n1.0\n3.896771 0.000000 0.000000\n0.000000 6.476559 0.000000\n0.000000 0.000000 7.378435\nZr P Ru\n4 4 4\ndirect\n0.750000 0.522362 0.318977 Zr\n0.250000 0.977638 0.818977 Zr\n0.750000 0.022362 0.181023 Zr\n0.250000 0.477638 0.681023 Zr\n0.250000 0.724333 0.121490 P\n0.250000 0.224333 0.378510 P\n0.750000 0.275667 0.878510 P\n0.750000 0.775667 0.621490 P\n0.250000 0.348935 0.060389 Ru\n0.250000 0.848935 0.439611 Ru\n0.750000 0.151065 0.560389 Ru\n0.750000 0.651065 0.939611 Ru\n",
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"chemical_system": "P-Ru-Zr",
"density": 7.963823777103373,
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"volume": 186.21448765818843,
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"formula_full": "Zr4 P4 Ru4",
"formula_reduced": "ZrPRu",
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{
"id": "mp-1215517",
"created_at": "2022-09-04T14:42:42.121359Z",
"structure_string": "Zr2 Mn1 Fe3\n1.0\n4.367401 -2.487590 0.000000\n4.367401 2.487590 0.000000\n2.950517 0.000000 4.068998\nZr Mn Fe\n2 1 3\ndirect\n0.124582 0.124582 0.124582 Zr\n0.875418 0.875418 0.875418 Zr\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n",
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"formula_full": "Zr2 Mn1 Fe3",
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{
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"structure_string": "Mn4 Ru4 N8\n1.0\n5.201672 0.000000 0.000000\n0.000000 6.355535 0.000000\n0.000000 0.000000 5.164265\nMn Ru N\n4 4 8\ndirect\n0.618639 0.882818 0.994970 Mn\n0.381361 0.117182 0.494970 Mn\n0.881361 0.382818 0.494970 Mn\n0.118639 0.617182 0.994970 Mn\n0.563702 0.344724 0.996722 Ru\n0.436298 0.655276 0.496722 Ru\n0.936298 0.844724 0.496722 Ru\n0.063702 0.155276 0.996722 Ru\n0.583887 0.914508 0.348071 N\n0.416113 0.085492 0.848071 N\n0.916113 0.414508 0.848071 N\n0.083887 0.585492 0.348071 N\n0.551357 0.360722 0.382237 N\n0.448643 0.639278 0.882237 N\n0.948643 0.860722 0.882237 N\n0.051357 0.139278 0.382237 N\n",
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]
}