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{
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"results": [
{
"id": "mp-1110716",
"created_at": "2022-09-04T14:46:18.571834Z",
"structure_string": "K2 Rb1 Sb1 Cl6\n1.0\n0.000000 5.750431 5.750431\n5.750431 0.000000 5.750431\n5.750431 5.750431 0.000000\nK Rb Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.768978 0.231022 0.231022 Cl\n0.231022 0.231022 0.768978 Cl\n0.231022 0.768978 0.768978 Cl\n0.231022 0.768978 0.231022 Cl\n0.768978 0.231022 0.768978 Cl\n0.768978 0.768978 0.231022 Cl\n",
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{
"id": "mp-1199661",
"created_at": "2022-09-04T14:46:25.181086Z",
"structure_string": "K24 Fe8 C48 O96\n1.0\n13.960273 -0.000000 -0.000000\n-0.000000 13.960273 -0.000000\n0.000000 0.000000 13.960273\nK Fe C O\n24 8 48 96\ndirect\n0.170116 0.170116 0.170116 K\n0.329884 0.829884 0.670116 K\n0.829884 0.670116 0.329884 K\n0.670116 0.329884 0.829884 K\n0.579884 0.579884 0.579884 K\n0.420116 0.079884 0.920116 K\n0.920116 0.420116 0.079884 K\n0.079884 0.920116 0.420116 K\n0.990043 0.375000 0.759957 K\n0.509957 0.625000 0.259957 K\n0.009957 0.875000 0.740043 K\n0.490043 0.125000 0.240043 K\n0.375000 0.759957 0.990043 K\n0.625000 0.259957 0.509957 K\n0.875000 0.740043 0.009957 K\n0.125000 0.240043 0.490043 K\n0.759957 0.990043 0.375000 K\n0.259957 0.509957 0.625000 K\n0.740043 0.009957 0.875000 K\n0.240043 0.490043 0.125000 K\n0.125000 0.625000 0.875000 K\n0.375000 0.375000 0.375000 K\n0.875000 0.125000 0.625000 K\n0.625000 0.875000 0.125000 K\n0.011433 0.011433 0.011433 Fe\n0.488567 0.988567 0.511433 Fe\n0.988567 0.511433 0.488567 Fe\n0.511433 0.488567 0.988567 Fe\n0.738567 0.738567 0.738567 Fe\n0.261433 0.238567 0.761433 Fe\n0.761433 0.261433 0.238567 Fe\n0.238567 0.761433 0.261433 Fe\n0.231900 0.297908 0.955668 C\n0.268100 0.702092 0.455668 C\n0.768100 0.797908 0.544332 C\n0.731900 0.202092 0.044332 C\n0.297908 0.955668 0.231900 C\n0.702092 0.455668 0.268100 C\n0.797908 0.544332 0.768100 C\n0.202092 0.044332 0.731900 C\n0.955668 0.231900 0.297908 C\n0.455668 0.268100 0.702092 C\n0.544332 0.768100 0.797908 C\n0.044332 0.731900 0.202092 C\n0.518100 0.794332 0.452092 C\n0.481900 0.294332 0.047908 C\n0.981900 0.205668 0.952092 C\n0.018100 0.705668 0.547908 C\n0.452092 0.518100 0.794332 C\n0.047908 0.481900 0.294332 C\n0.952092 0.981900 0.205668 C\n0.547908 0.018100 0.705668 C\n0.794332 0.452092 0.518100 C\n0.294332 0.047908 0.481900 C\n0.205668 0.952092 0.981900 C\n0.705668 0.547908 0.018100 C\n0.193408 0.381713 0.893358 C\n0.306592 0.618287 0.393358 C\n0.806593 0.881713 0.606642 C\n0.693407 0.118287 0.106642 C\n0.381713 0.893358 0.193408 C\n0.618287 0.393358 0.306592 C\n0.881713 0.606642 0.806593 C\n0.118287 0.106642 0.693407 C\n0.893358 0.193408 0.381713 C\n0.393358 0.306592 0.618287 C\n0.606642 0.806593 0.881713 C\n0.106642 0.693407 0.118287 C\n0.556593 0.856642 0.368287 C\n0.443408 0.356642 0.131713 C\n0.943407 0.143358 0.868287 C\n0.056592 0.643358 0.631713 C\n0.368287 0.556593 0.856642 C\n0.131713 0.443408 0.356642 C\n0.868287 0.943407 0.143358 C\n0.631713 0.056592 0.643358 C\n0.856642 0.368287 0.556593 C\n0.356642 0.131713 0.443408 C\n0.143358 0.868287 0.943407 C\n0.643358 0.631713 0.056592 C\n0.236509 0.307012 0.044156 O\n0.263491 0.692988 0.544156 O\n0.763491 0.807012 0.455844 O\n0.736509 0.192988 0.955844 O\n0.307012 0.044156 0.236509 O\n0.692988 0.544156 0.263491 O\n0.807012 0.455844 0.763491 O\n0.192988 0.955844 0.736509 O\n0.044156 0.236509 0.307012 O\n0.544156 0.263491 0.692988 O\n0.455844 0.763491 0.807012 O\n0.955844 0.736509 0.192988 O\n0.513491 0.705844 0.442988 O\n0.486509 0.205844 0.057012 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O\n0.801041 0.203133 0.369159 O\n0.301041 0.296867 0.630841 O\n0.698959 0.796867 0.869159 O\n0.198959 0.703133 0.130841 O\n0.546867 0.948959 0.380841 O\n0.453133 0.448959 0.119159 O\n0.953133 0.051041 0.880841 O\n0.046867 0.551041 0.619159 O\n0.380841 0.546867 0.948959 O\n0.119159 0.453133 0.448959 O\n0.880841 0.953133 0.051041 O\n0.619159 0.046867 0.551041 O\n0.948959 0.380841 0.546867 O\n0.448959 0.119159 0.453133 O\n0.051041 0.880841 0.953133 O\n0.551041 0.619159 0.046867 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Fe-K-O",
"density": 2.1346880784015223,
"density_atomic": 0.06468907396368763,
"volume": 2720.7067471516953,
"volume_molar": 9.309363067062067,
"formula_full": "K24 Fe8 C48 O96",
"formula_reduced": "K3Fe(CO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -1326.0410149,
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"updated_at": "2021-11-28T01:37:39.810000Z",
"spacegroup": 213
},
{
"id": "mp-1204034",
"created_at": "2022-09-04T14:46:25.244292Z",
"structure_string": "Sb8 C16 S8 Cl24 O8\n1.0\n9.544082 0.000000 0.000000\n0.000000 7.645347 0.000000\n0.000000 0.172167 30.144797\nSb C S Cl O\n8 16 8 24 8\ndirect\n0.178287 0.031788 0.876221 Sb\n0.678287 0.968212 0.623779 Sb\n0.821713 0.968212 0.123779 Sb\n0.321713 0.031788 0.376221 Sb\n0.342249 0.531204 0.886864 Sb\n0.842249 0.468796 0.613136 Sb\n0.657751 0.468796 0.113136 Sb\n0.157751 0.531204 0.386864 Sb\n0.641921 0.827244 0.770645 C\n0.141921 0.172756 0.729355 C\n0.358079 0.172756 0.229355 C\n0.858079 0.827244 0.270645 C\n0.766852 0.812828 0.787058 C\n0.266852 0.187172 0.712942 C\n0.233148 0.187172 0.212942 C\n0.733148 0.812828 0.287058 C\n0.725887 0.299010 0.995193 C\n0.225887 0.700990 0.504807 C\n0.274113 0.700990 0.004807 C\n0.774113 0.299010 0.495193 C\n0.778956 0.212172 0.962449 C\n0.278956 0.787828 0.537551 C\n0.221044 0.787828 0.037551 C\n0.721044 0.212172 0.462449 C\n0.922579 0.892418 0.787219 S\n0.422579 0.107582 0.712781 S\n0.077421 0.107582 0.212781 S\n0.577421 0.892418 0.287219 S\n0.864798 0.223458 0.916906 S\n0.364798 0.776542 0.583094 S\n0.135202 0.776542 0.083094 S\n0.635202 0.223458 0.416906 S\n0.096906 0.300721 0.832747 Cl\n0.596906 0.699279 0.667253 Cl\n0.903094 0.699279 0.167253 Cl\n0.403094 0.300721 0.332747 Cl\n0.107447 0.785518 0.927072 Cl\n0.607447 0.214482 0.572928 Cl\n0.892553 0.214482 0.072928 Cl\n0.392553 0.785518 0.427072 Cl\n0.212422 0.207192 0.942459 Cl\n0.712422 0.792808 0.557541 Cl\n0.787578 0.792808 0.057541 Cl\n0.287578 0.207192 0.442459 Cl\n0.488063 0.308279 0.851491 Cl\n0.988063 0.691721 0.648509 Cl\n0.511937 0.691721 0.148509 Cl\n0.011937 0.308279 0.351491 Cl\n0.360487 0.752000 0.827353 Cl\n0.860487 0.248000 0.672647 Cl\n0.639513 0.248000 0.172647 Cl\n0.139513 0.752000 0.327353 Cl\n0.531022 0.648964 0.928247 Cl\n0.031022 0.351036 0.571753 Cl\n0.468978 0.351036 0.071753 Cl\n0.968978 0.648964 0.428247 Cl\n0.013004 0.829157 0.824144 O\n0.513004 0.170843 0.675856 O\n0.986996 0.170843 0.175856 O\n0.486996 0.829157 0.324144 O\n0.896176 0.050175 0.896269 O\n0.396176 0.949825 0.603731 O\n0.103824 0.949825 0.103731 O\n0.603824 0.050175 0.396269 O\n",
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"formula_full": "Sb8 C16 S8 Cl24 O8",
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"updated_at": "2021-11-28T01:37:33.133000Z",
"spacegroup": 14
},
{
"id": "mp-1029424",
"created_at": "2022-09-04T14:46:25.246115Z",
"structure_string": "Li2 Ti4 N6\n1.0\n6.076109 -0.126849 0.000000\n-3.146570 5.451602 0.000000\n0.000000 0.000000 4.157506\nLi Ti N\n2 4 6\ndirect\n0.000000 0.648134 0.431362 Li\n0.000000 0.351866 0.931362 Li\n0.324182 0.331714 0.431326 Ti\n0.675818 0.007531 0.431326 Ti\n0.675818 0.668286 0.931326 Ti\n0.324182 0.992469 0.931326 Ti\n0.364241 0.329911 0.931325 N\n0.635759 0.965670 0.931325 N\n0.635759 0.670089 0.431325 N\n0.364241 0.034330 0.431325 N\n0.000000 0.699377 0.931335 N\n0.000000 0.300623 0.431335 N\n",
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"formula_full": "Li2 Ti4 N6",
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{
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"structure_string": "Na12 Zn2 O8\n1.0\n3.831752 -6.636789 0.000000\n3.831752 6.636789 0.000000\n0.000000 0.000000 5.916247\nNa Zn O\n12 2 8\ndirect\n0.925192 0.462596 0.135071 Na\n0.462596 0.537404 0.635071 Na\n0.142023 0.857977 0.967510 Na\n0.284046 0.142023 0.467510 Na\n0.857977 0.715954 0.467510 Na\n0.142023 0.284046 0.967510 Na\n0.715954 0.857977 0.967510 Na\n0.857977 0.142023 0.467510 Na\n0.537404 0.462596 0.135071 Na\n0.074808 0.537404 0.635071 Na\n0.462596 0.925192 0.635071 Na\n0.537404 0.074808 0.135071 Na\n0.666667 0.333333 0.742630 Zn\n0.333333 0.666667 0.242630 Zn\n0.188583 0.811417 0.356868 O\n0.377166 0.188583 0.856868 O\n0.333333 0.666667 0.905024 O\n0.666667 0.333333 0.405024 O\n0.811417 0.188583 0.856868 O\n0.622834 0.811417 0.356868 O\n0.188583 0.377166 0.356868 O\n0.811417 0.622834 0.856868 O\n",
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"formula_full": "Na12 Zn2 O8",
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},
{
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"structure_string": "Li8 Mn8 S16 O64\n1.0\n9.050035 0.000000 0.000000\n0.000000 9.328666 0.000000\n0.000000 0.098883 13.706732\nLi Mn S O\n8 8 16 64\ndirect\n0.039933 0.949701 0.377291 Li\n0.960067 0.949701 0.877291 Li\n0.536994 0.551793 0.374571 Li\n0.463006 0.551793 0.874571 Li\n0.798901 0.229122 0.127448 Li\n0.201099 0.229122 0.627448 Li\n0.474939 0.039317 0.625007 Li\n0.525061 0.039317 0.125007 Li\n0.145070 0.857838 0.125634 Mn\n0.854930 0.857838 0.625634 Mn\n0.642734 0.638009 0.126343 Mn\n0.357266 0.638009 0.626343 Mn\n0.143872 0.363059 0.371307 Mn\n0.856128 0.363059 0.871307 Mn\n0.644519 0.138608 0.373830 Mn\n0.355481 0.138608 0.873830 Mn\n0.185497 0.927113 0.727479 S\n0.814503 0.927113 0.227479 S\n0.563088 0.835032 0.490399 S\n0.436912 0.835032 0.990399 S\n0.063879 0.661008 0.492685 S\n0.936121 0.661008 0.992685 S\n0.315236 0.573081 0.222763 S\n0.684764 0.573081 0.722763 S\n0.815663 0.429729 0.274026 S\n0.184337 0.429729 0.774026 S\n0.560578 0.333884 0.009852 S\n0.439422 0.333884 0.509852 S\n0.063351 0.162994 0.008512 S\n0.936649 0.162994 0.508512 S\n0.686922 0.074088 0.774199 S\n0.313078 0.074088 0.274199 S\n0.544934 0.993583 0.479208 O\n0.455066 0.993583 0.979208 O\n0.251224 0.982825 0.349771 O\n0.748776 0.982825 0.849771 O\n0.782317 0.986225 0.328863 O\n0.217683 0.986225 0.828863 O\n0.019142 0.928092 0.724422 O\n0.980858 0.928092 0.224422 O\n0.525575 0.806141 0.083380 O\n0.474425 0.806141 0.583380 O\n0.280507 0.798129 0.012071 O\n0.719493 0.798129 0.512071 O\n0.242404 0.781148 0.723396 O\n0.757596 0.781148 0.223396 O\n0.511746 0.754992 0.407331 O\n0.488254 0.754992 0.907331 O\n0.019922 0.747052 0.409083 O\n0.980078 0.747052 0.909083 O\n0.261314 0.722748 0.222225 O\n0.738686 0.722748 0.722225 O\n0.221902 0.698026 0.517533 O\n0.778098 0.698026 0.017533 O\n0.026893 0.693450 0.082909 O\n0.973107 0.693450 0.582909 O\n0.485647 0.578169 0.225160 O\n0.514353 0.578169 0.725160 O\n0.715358 0.515518 0.826706 O\n0.284642 0.515518 0.326706 O\n0.747211 0.514525 0.349367 O\n0.252789 0.514525 0.849367 O\n0.048589 0.505877 0.476707 O\n0.951411 0.505877 0.976707 O\n0.542626 0.490939 0.019642 O\n0.457374 0.490939 0.519642 O\n0.741898 0.482687 0.648030 O\n0.258102 0.482687 0.148030 O\n0.778530 0.483700 0.171448 O\n0.221470 0.483700 0.671448 O\n0.979648 0.430103 0.277689 O\n0.020352 0.430103 0.777689 O\n0.525678 0.302637 0.417273 O\n0.474322 0.302637 0.917273 O\n0.719573 0.296974 0.990340 O\n0.280427 0.296974 0.490340 O\n0.761873 0.276966 0.272285 O\n0.238127 0.276966 0.772285 O\n0.514126 0.251549 0.094689 O\n0.485874 0.251549 0.594689 O\n0.007815 0.237782 0.092894 O\n0.992185 0.237782 0.592894 O\n0.740442 0.222980 0.776677 O\n0.259558 0.222980 0.276677 O\n0.780889 0.202687 0.487473 O\n0.219111 0.202687 0.987473 O\n0.026951 0.194096 0.416214 O\n0.973049 0.194096 0.916214 O\n0.518616 0.074051 0.775088 O\n0.481384 0.074051 0.275088 O\n0.718469 0.015792 0.672108 O\n0.281531 0.015792 0.172108 O\n0.249388 0.021757 0.652014 O\n0.750612 0.021757 0.152014 O\n0.048132 0.003521 0.017736 O\n0.951868 0.003521 0.517736 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.9159249036600943,
"density_atomic": 0.08295976417952665,
"volume": 1157.1874745479508,
"volume_molar": 7.259110268163205,
"formula_full": "Li8 Mn8 S16 O64",
"formula_reduced": "LiMn(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -662.81630066,
"energy_per_atom": -6.904336465208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.50430066,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.000199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.477000Z",
"spacegroup": 7
},
{
"id": "mp-1202024",
"created_at": "2022-09-04T14:46:27.495841Z",
"structure_string": "Pr8 Si6 S24\n1.0\n6.191940 -9.668993 0.000000\n6.191940 9.668993 0.000000\n-8.906629 0.000000 7.245792\nPr Si S\n8 6 24\ndirect\n0.502262 0.502262 0.502262 Pr\n0.002262 0.002262 0.002262 Pr\n0.068285 0.293445 0.528057 Pr\n0.293445 0.528057 0.068285 Pr\n0.528057 0.068285 0.293445 Pr\n0.568285 0.028057 0.793445 Pr\n0.028057 0.793445 0.568285 Pr\n0.793445 0.568285 0.028057 Pr\n0.360509 0.147467 0.533051 Si\n0.147467 0.533051 0.360509 Si\n0.533051 0.360509 0.147467 Si\n0.860509 0.033051 0.647467 Si\n0.033051 0.647467 0.860509 Si\n0.647467 0.860509 0.033051 Si\n0.106794 0.180876 0.715100 S\n0.180876 0.715100 0.106794 S\n0.715100 0.106794 0.180876 S\n0.606794 0.215100 0.680876 S\n0.215100 0.680876 0.606794 S\n0.680876 0.606794 0.215100 S\n0.312770 0.126955 0.318345 S\n0.126955 0.318345 0.312770 S\n0.318345 0.312770 0.126955 S\n0.812770 0.818345 0.626955 S\n0.818345 0.626955 0.812770 S\n0.626955 0.812770 0.818345 S\n0.413318 0.378652 0.698436 S\n0.378652 0.698436 0.413318 S\n0.698436 0.413318 0.378652 S\n0.913318 0.198436 0.878652 S\n0.198436 0.878652 0.913318 S\n0.878652 0.913318 0.198436 S\n0.653637 0.922403 0.386640 S\n0.922403 0.386640 0.653637 S\n0.386640 0.653637 0.922403 S\n0.153637 0.886640 0.422403 S\n0.886640 0.422403 0.153637 S\n0.422403 0.153637 0.886640 S\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Si",
"S"
],
"chemical_system": "Pr-S-Si",
"density": 3.9528978390525586,
"density_atomic": 0.043798552010915745,
"volume": 867.6085910449598,
"volume_molar": 13.74963436804743,
"formula_full": "Pr8 Si6 S24",
"formula_reduced": "Pr4(SiS4)3",
"formula_anonymous": "A3B4C12",
"energy": -235.76477373,
"energy_per_atom": -6.204336150789474,
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"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:37:40.981000Z",
"spacegroup": 161
}
]
}