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{
"id": "mp-1213664",
"created_at": "2022-09-04T14:43:24.147772Z",
"structure_string": "Hg1 Mo6 S12\n1.0\n17.083984 0.000000 0.000000\n-7.539733 -15.774280 0.000000\n-8.355106 0.276460 -18.608778\nHg Mo S\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Hg\n0.241898 0.385936 0.026509 Mo\n0.758102 0.614064 0.973491 Mo\n0.789896 0.158458 0.761570 Mo\n0.210104 0.841542 0.238430 Mo\n0.978233 0.140796 0.217740 Mo\n0.021767 0.859204 0.782260 Mo\n0.060352 0.087910 0.322226 S\n0.939648 0.912090 0.677774 S\n0.262823 0.345769 0.934152 S\n0.737177 0.654231 0.065848 S\n0.657154 0.032328 0.732915 S\n0.342846 0.967672 0.267085 S\n0.238859 0.255506 0.012096 S\n0.761141 0.744494 0.987904 S\n0.785260 0.023751 0.763071 S\n0.214740 0.976249 0.236929 S\n0.991315 0.012340 0.229998 S\n0.008685 0.987660 0.770002 S\n",
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{
"id": "mp-1191152",
"created_at": "2022-09-04T14:43:39.708660Z",
"structure_string": "Pr4 Eu4 Cu4 S12\n1.0\n4.072136 0.000000 0.000000\n0.000000 11.128507 0.000000\n0.000000 0.000000 11.502668\nPr Eu Cu S\n4 4 4 12\ndirect\n0.250000 0.488096 0.683368 Pr\n0.250000 0.988096 0.816632 Pr\n0.750000 0.511904 0.316632 Pr\n0.750000 0.011904 0.183368 Pr\n0.250000 0.317505 0.005427 Eu\n0.250000 0.817505 0.494573 Eu\n0.750000 0.682495 0.994573 Eu\n0.750000 0.182495 0.505427 Eu\n0.250000 0.244433 0.286161 Cu\n0.250000 0.744433 0.213839 Cu\n0.750000 0.755567 0.713839 Cu\n0.750000 0.255567 0.786161 Cu\n0.250000 0.222201 0.691948 S\n0.250000 0.722201 0.808052 S\n0.750000 0.777799 0.308052 S\n0.750000 0.277799 0.191948 S\n0.250000 0.383555 0.442975 S\n0.250000 0.883555 0.057025 S\n0.750000 0.616445 0.557025 S\n0.750000 0.116445 0.942975 S\n0.250000 0.050133 0.362843 S\n0.250000 0.550133 0.137157 S\n0.750000 0.949867 0.637157 S\n0.750000 0.449867 0.862843 S\n",
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"volume": 521.2640359872893,
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"formula_full": "Pr4 Eu4 Cu4 S12",
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"formula_anonymous": "ABCD3",
"energy": -171.82160918,
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"spacegroup": 62
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{
"id": "mp-1207534",
"created_at": "2022-09-04T14:43:39.716682Z",
"structure_string": "Zn12 Cd12 Te8 O48\n1.0\n-6.362974 6.362974 6.362974\n6.362974 -6.362974 6.362974\n6.362974 6.362974 -6.362974\nZn Cd Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Zn\n0.750000 0.375000 0.625000 Zn\n0.750000 0.875000 0.125000 Zn\n0.375000 0.250000 0.625000 Zn\n0.625000 0.750000 0.375000 Zn\n0.250000 0.125000 0.875000 Zn\n0.125000 0.750000 0.875000 Zn\n0.875000 0.250000 0.125000 Zn\n0.625000 0.375000 0.250000 Zn\n0.375000 0.625000 0.750000 Zn\n0.875000 0.125000 0.750000 Zn\n0.125000 0.875000 0.250000 Zn\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.476706 0.381055 0.306957 O\n0.523294 0.618945 0.693043 O\n0.574098 0.169750 0.193043 O\n0.925902 0.118945 0.595651 O\n0.306957 0.476706 0.381055 O\n0.330250 0.925902 0.306957 O\n0.425902 0.830250 0.806957 O\n0.074098 0.881055 0.404349 O\n0.693043 0.523294 0.618945 O\n0.669750 0.074098 0.693043 O\n0.023294 0.330250 0.904349 O\n0.193043 0.574098 0.169750 O\n0.118945 0.023294 0.193043 O\n0.976706 0.669750 0.095651 O\n0.806957 0.425902 0.830250 O\n0.881055 0.976706 0.806957 O\n0.595651 0.925902 0.118945 O\n0.169750 0.476706 0.595651 O\n0.404349 0.074098 0.881055 O\n0.830250 0.523294 0.404349 O\n0.904349 0.023294 0.330250 O\n0.381055 0.574098 0.904349 O\n0.095651 0.976706 0.669750 O\n0.618945 0.425902 0.095651 O\n0.381055 0.306957 0.476706 O\n0.574098 0.904349 0.381055 O\n0.618945 0.693043 0.523294 O\n0.425902 0.095651 0.618945 O\n0.118945 0.595651 0.925902 O\n0.023294 0.193043 0.118945 O\n0.881055 0.404349 0.074098 O\n0.976706 0.806957 0.881055 O\n0.330250 0.904349 0.023294 O\n0.925902 0.306957 0.330250 O\n0.669750 0.095651 0.976706 O\n0.074098 0.693043 0.669750 O\n0.169750 0.193043 0.574098 O\n0.476706 0.595651 0.169750 O\n0.830250 0.806957 0.425902 O\n0.523294 0.404349 0.830250 O\n0.306957 0.330250 0.925902 O\n0.693043 0.669750 0.074098 O\n0.193043 0.118945 0.023294 O\n0.806957 0.881055 0.976706 O\n0.904349 0.381055 0.574098 O\n0.095651 0.618945 0.425902 O\n0.595651 0.169750 0.476706 O\n0.404349 0.830250 0.523294 O\n",
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"elements": [
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"Cd",
"Te",
"O"
],
"chemical_system": "Cd-O-Te-Zn",
"density": 6.320972839176276,
"density_atomic": 0.07763356855925176,
"volume": 1030.4820644556887,
"volume_molar": 7.757135053509438,
"formula_full": "Zn12 Cd12 Te8 O48",
"formula_reduced": "Zn3Cd3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -419.43138665,
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"band_gap": 1.8056,
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"updated_at": "2021-11-28T01:36:18.092000Z",
"spacegroup": 230
},
{
"id": "mp-571056",
"created_at": "2022-09-04T14:43:34.827839Z",
"structure_string": "Cs32 Sn32\n1.0\n14.791986 0.000000 0.000000\n0.000000 14.791986 0.000000\n0.000000 0.000000 14.791986\nCs Sn\n32 32\ndirect\n0.663422 0.933857 0.141140 Cs\n0.333339 0.333339 0.333339 Cs\n0.336578 0.933857 0.858860 Cs\n0.666661 0.333339 0.666661 Cs\n0.641140 0.566143 0.836578 Cs\n0.833339 0.833339 0.833339 Cs\n0.833339 0.166661 0.166661 Cs\n0.566143 0.836578 0.641140 Cs\n0.166661 0.833339 0.166661 Cs\n0.663422 0.066143 0.858860 Cs\n0.336578 0.066143 0.141140 Cs\n0.163422 0.641140 0.433857 Cs\n0.166661 0.166661 0.833339 Cs\n0.358860 0.433857 0.836578 Cs\n0.333339 0.666661 0.666661 Cs\n0.641140 0.433857 0.163422 Cs\n0.666661 0.666661 0.333339 Cs\n0.141140 0.336578 0.066143 Cs\n0.066143 0.858860 0.663422 Cs\n0.433857 0.163422 0.641140 Cs\n0.433857 0.836578 0.358860 Cs\n0.858860 0.663422 0.066143 Cs\n0.933857 0.141140 0.663422 Cs\n0.566143 0.163422 0.358860 Cs\n0.933857 0.858860 0.336578 Cs\n0.358860 0.566143 0.163422 Cs\n0.836578 0.641140 0.566143 Cs\n0.066143 0.141140 0.336578 Cs\n0.836578 0.358860 0.433857 Cs\n0.141140 0.663422 0.933857 Cs\n0.163422 0.358860 0.566143 Cs\n0.858860 0.336578 0.933857 Cs\n0.422939 0.679775 0.933368 Sn\n0.071393 0.928607 0.928607 Sn\n0.922939 0.566632 0.820225 Sn\n0.571393 0.428607 0.428607 Sn\n0.077061 0.566632 0.179775 Sn\n0.428607 0.571393 0.428607 Sn\n0.320225 0.066632 0.422939 Sn\n0.179775 0.922939 0.433368 Sn\n0.071393 0.071393 0.071393 Sn\n0.179775 0.077061 0.566632 Sn\n0.922939 0.433368 0.179775 Sn\n0.933368 0.422939 0.679775 Sn\n0.077061 0.433368 0.820225 Sn\n0.566632 0.179775 0.077061 Sn\n0.571393 0.571393 0.571393 Sn\n0.820225 0.077061 0.433368 Sn\n0.577061 0.679775 0.066632 Sn\n0.679775 0.933368 0.422939 Sn\n0.679775 0.066632 0.577061 Sn\n0.422939 0.320225 0.066632 Sn\n0.820225 0.922939 0.566632 Sn\n0.928607 0.071393 0.928607 Sn\n0.566632 0.820225 0.922939 Sn\n0.428607 0.428607 0.571393 Sn\n0.577061 0.320225 0.933368 Sn\n0.433368 0.179775 0.922939 Sn\n0.933368 0.577061 0.320225 Sn\n0.066632 0.422939 0.320225 Sn\n0.320225 0.933368 0.577061 Sn\n0.928607 0.928607 0.071393 Sn\n0.066632 0.577061 0.679775 Sn\n0.433368 0.820225 0.077061 Sn\n",
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"elements": [
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"density": 4.131016431332376,
"density_atomic": 0.019774272408230903,
"volume": 3236.5286913596096,
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"formula_full": "Cs32 Sn32",
"formula_reduced": "CsSn",
"formula_anonymous": "AB",
"energy": -176.6474786,
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"updated_at": "2021-11-28T01:36:18.477000Z",
"spacegroup": 218
},
{
"id": "mp-1027140",
"created_at": "2022-09-04T14:43:40.621158Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.628543 -2.820719 0.000000\n1.628543 2.820719 0.000000\n0.000000 0.000000 36.941398\nMo W Se S\n1 3 4 4\ndirect\n0.000000 0.000000 0.093910 Mo\n0.000000 0.000000 0.469719 W\n0.333333 0.666667 0.281758 W\n0.333333 0.666667 0.657566 W\n0.000000 0.000000 0.327972 Se\n0.333333 0.666667 0.423467 Se\n0.333333 0.666667 0.515911 Se\n0.000000 0.000000 0.235514 Se\n0.000000 0.000000 0.699524 S\n0.333333 0.666667 0.052157 S\n0.333333 0.666667 0.135659 S\n0.000000 0.000000 0.615590 S\n",
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"S"
],
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"density": 5.340652659899769,
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"volume": 339.39260591643,
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"formula_full": "Mo1 W3 Se4 S4",
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"energy": -92.37166336,
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"spacegroup": 156
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{
"id": "mp-777734",
"created_at": "2022-09-04T14:43:24.728709Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n5.006687 0.000000 0.000000\n-2.478415 4.350025 0.000000\n-0.690659 -1.184242 38.423985\nLi Mn Cr O\n32 11 5 48\ndirect\n0.914232 0.091727 0.750018 Li\n0.998801 0.500060 0.000116 Li\n0.939637 0.435893 0.812455 Li\n0.874092 0.374893 0.625080 Li\n0.814646 0.309849 0.437503 Li\n0.749228 0.249378 0.250145 Li\n0.687491 0.187563 0.062487 Li\n0.970353 0.792534 0.874958 Li\n0.625493 0.125157 0.874860 Li\n0.838905 0.662808 0.499943 Li\n0.710110 0.533989 0.124926 Li\n0.562521 0.062326 0.687482 Li\n0.499211 0.998689 0.500050 Li\n0.583707 0.408256 0.749814 Li\n0.460585 0.284643 0.375019 Li\n0.787696 0.965807 0.374866 Li\n0.666893 0.842789 0.000237 Li\n0.335288 0.157049 0.000039 Li\n0.216790 0.039854 0.625210 Li\n0.533630 0.710703 0.624975 Li\n0.408839 0.586995 0.250228 Li\n0.437445 0.937563 0.312532 Li\n0.279107 0.456928 0.874737 Li\n0.161601 0.339780 0.500087 Li\n0.375207 0.875002 0.124898 Li\n0.038829 0.216135 0.124784 Li\n0.310120 0.814946 0.937585 Li\n0.251304 0.749718 0.749920 Li\n0.189215 0.687054 0.562534 Li\n0.125843 0.624887 0.374965 Li\n0.065620 0.560771 0.187532 Li\n0.091187 0.914437 0.250116 Li\n0.980092 0.145247 0.937561 Mn\n0.895132 0.729673 0.687491 Mn\n0.770353 0.604656 0.312529 Mn\n0.520475 0.354841 0.562498 Mn\n0.395027 0.229886 0.187528 Mn\n0.270130 0.104824 0.812475 Mn\n0.354859 0.520324 0.062468 Mn\n0.229375 0.395285 0.687470 Mn\n0.104638 0.270257 0.312523 Mn\n0.144764 0.979762 0.437436 Mn\n0.020439 0.854558 0.062496 Mn\n0.857993 0.017414 0.562496 Cr\n0.642248 0.483209 0.937536 Cr\n0.732896 0.892125 0.187500 Cr\n0.607791 0.767059 0.812504 Cr\n0.482543 0.641903 0.437465 Cr\n0.911400 0.054210 0.659491 O\n0.951790 0.093993 0.840783 O\n0.928931 0.429127 0.715977 O\n0.804088 0.304107 0.340997 O\n0.944310 0.443671 0.909017 O\n0.819470 0.320250 0.533990 O\n0.693771 0.194715 0.159010 O\n0.681065 0.179929 0.966046 O\n0.555052 0.055794 0.591043 O\n0.927210 0.788653 0.784590 O\n0.569135 0.070124 0.784023 O\n0.801599 0.663654 0.409500 O\n0.679306 0.536568 0.034493 O\n0.969124 0.827404 0.965941 O\n0.836313 0.697421 0.590451 O\n0.710966 0.573001 0.215488 O\n0.786485 0.929201 0.284517 O\n0.827333 0.968812 0.465858 O\n0.696033 0.838444 0.090472 O\n0.554220 0.411550 0.659561 O\n0.429491 0.286555 0.284604 O\n0.586407 0.447803 0.840459 O\n0.461139 0.322510 0.465350 O\n0.338758 0.195321 0.090386 O\n0.664035 0.802029 0.909530 O\n0.531814 0.673345 0.534150 O\n0.406149 0.547660 0.159112 O\n0.570569 0.713459 0.715497 O\n0.445834 0.588547 0.340522 O\n0.297747 0.156120 0.909164 O\n0.178177 0.038624 0.534582 O\n0.213238 0.070491 0.715433 O\n0.281258 0.422915 0.784149 O\n0.155638 0.297895 0.409100 O\n0.036554 0.179536 0.034558 O\n0.323301 0.461265 0.965482 O\n0.201796 0.343489 0.590794 O\n0.430094 0.931084 0.216051 O\n0.077203 0.218966 0.215886 O\n0.444152 0.945372 0.408956 O\n0.321083 0.820793 0.034007 O\n0.304785 0.805455 0.840985 O\n0.180009 0.680944 0.465943 O\n0.054083 0.553992 0.090945 O\n0.195540 0.695946 0.659017 O\n0.070736 0.570957 0.284039 O\n0.051974 0.913667 0.159541 O\n0.088449 0.945427 0.340439 O\n",
"nsites": 96,
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"elements": [
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"volume": 836.8441773381279,
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"formula_full": "Li32 Mn11 Cr5 O48",
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"energy": -659.28151121,
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{
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{
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{
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"structure_string": "Na2 Li1 Tl1 Br6\n1.0\n0.000000 5.453317 5.453317\n5.453317 0.000000 5.453317\n5.453317 5.453317 0.000000\nNa Li Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.746836 0.253164 0.253164 Br\n0.253164 0.253164 0.746836 Br\n0.253164 0.746836 0.746836 Br\n0.253164 0.746836 0.253164 Br\n0.746836 0.253164 0.746836 Br\n0.746836 0.746836 0.253164 Br\n",
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}