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{
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{
"id": "mp-551706",
"created_at": "2022-09-04T14:47:10.234328Z",
"structure_string": "Ca6 Co2 Rh2 O12\n1.0\n4.519774 -4.597724 0.000000\n4.519774 4.597724 0.000000\n-0.157243 0.000000 6.445362\nCa Co Rh O\n6 2 2 12\ndirect\n0.882609 0.617391 0.250000 Ca\n0.250000 0.882609 0.617391 Ca\n0.617391 0.250000 0.882609 Ca\n0.750000 0.117391 0.382609 Ca\n0.382609 0.750000 0.117391 Ca\n0.117391 0.382609 0.750000 Ca\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.200228 0.535410 0.400871 O\n0.400871 0.200228 0.535410 O\n0.535410 0.400871 0.200228 O\n0.900871 0.035410 0.700228 O\n0.700228 0.900871 0.035410 O\n0.035410 0.700228 0.900871 O\n0.799772 0.464590 0.599129 O\n0.599129 0.799772 0.464590 O\n0.464590 0.599129 0.799772 O\n0.099129 0.964590 0.299772 O\n0.299772 0.099129 0.964590 O\n0.964590 0.299772 0.099129 O\n",
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"elements": [
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],
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"density": 4.687198480500577,
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"volume": 267.8779252610442,
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"formula_full": "Ca6 Co2 Rh2 O12",
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{
"id": "mp-761082",
"created_at": "2022-09-04T14:47:11.248519Z",
"structure_string": "Li20 Mn4 Cr12 O32\n1.0\n8.682046 0.000000 0.000000\n0.000000 8.682046 0.000000\n0.000000 0.000000 8.395280\nLi Mn Cr O\n20 4 12 32\ndirect\n0.197840 0.048825 0.056815 Li\n0.147192 0.852808 0.250000 Li\n0.133018 0.610377 0.483039 Li\n0.110377 0.366982 0.733039 Li\n0.951175 0.802160 0.443185 Li\n0.048825 0.197840 0.943185 Li\n0.889623 0.633018 0.233039 Li\n0.866982 0.389623 0.983039 Li\n0.852808 0.147192 0.750000 Li\n0.802160 0.951175 0.556815 Li\n0.697840 0.451175 0.193185 Li\n0.610377 0.133018 0.516961 Li\n0.633018 0.889623 0.766961 Li\n0.647192 0.647192 0.000000 Li\n0.451175 0.697840 0.806815 Li\n0.548825 0.302160 0.306815 Li\n0.352808 0.352808 0.500000 Li\n0.366982 0.110377 0.266961 Li\n0.389623 0.866982 0.016961 Li\n0.302160 0.548825 0.693185 Li\n0.119149 0.119149 0.500000 Mn\n0.880851 0.880851 0.000000 Mn\n0.619149 0.380851 0.750000 Mn\n0.380851 0.619149 0.250000 Mn\n0.129070 0.870930 0.750000 Cr\n0.120966 0.373651 0.247286 Cr\n0.879034 0.626349 0.747286 Cr\n0.870930 0.129070 0.250000 Cr\n0.620966 0.126349 0.002714 Cr\n0.629070 0.629070 0.500000 Cr\n0.370930 0.370930 0.000000 Cr\n0.379034 0.873651 0.502714 Cr\n0.126349 0.620966 0.997286 Cr\n0.873651 0.379034 0.497286 Cr\n0.626349 0.879034 0.252714 Cr\n0.373651 0.120966 0.752714 Cr\n0.122168 0.613719 0.240287 O\n0.137268 0.106588 0.759675 O\n0.133391 0.387037 0.004727 O\n0.145689 0.866529 0.506015 O\n0.112963 0.633391 0.754727 O\n0.106588 0.137268 0.240325 O\n0.113719 0.377832 0.490287 O\n0.133471 0.854311 0.993985 O\n0.866529 0.145689 0.493985 O\n0.886281 0.622168 0.990287 O\n0.893412 0.862732 0.740325 O\n0.887037 0.366609 0.254727 O\n0.854311 0.133471 0.006015 O\n0.866609 0.612963 0.504727 O\n0.862732 0.893412 0.259675 O\n0.877832 0.386281 0.740287 O\n0.622168 0.886281 0.009713 O\n0.637268 0.393412 0.490325 O\n0.645689 0.633471 0.743985 O\n0.633391 0.112963 0.245273 O\n0.606588 0.362732 0.009675 O\n0.612963 0.866609 0.495273 O\n0.613719 0.122168 0.759713 O\n0.633471 0.645689 0.256015 O\n0.366529 0.354311 0.756015 O\n0.386281 0.877832 0.259713 O\n0.387037 0.133391 0.995273 O\n0.393412 0.637268 0.509675 O\n0.366609 0.887037 0.745273 O\n0.354311 0.366529 0.243985 O\n0.362732 0.606588 0.990325 O\n0.377832 0.113719 0.509713 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.9216376402098643,
"density_atomic": 0.1074557258994354,
"volume": 632.8187672720127,
"volume_molar": 5.604299547179031,
"formula_full": "Li20 Mn4 Cr12 O32",
"formula_reduced": "Li5MnCr3O8",
"formula_anonymous": "AB3C5D8",
"energy": -501.11696047,
"energy_per_atom": -7.369367065735294,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:56.963000Z",
"spacegroup": 96
},
{
"id": "mp-640389",
"created_at": "2022-09-04T14:47:23.624518Z",
"structure_string": "Cs8 Th4 P12 S36\n1.0\n12.555538 0.000000 0.000000\n-2.045380 12.450678 0.000000\n-2.776375 -5.781601 11.049410\nCs Th P S\n8 4 12 36\ndirect\n0.169626 0.228085 0.554011 Cs\n0.899482 0.431801 0.739392 Cs\n0.875928 0.145645 0.102926 Cs\n0.648656 0.074092 0.727176 Cs\n0.830374 0.771915 0.445989 Cs\n0.100518 0.568199 0.260608 Cs\n0.351344 0.925908 0.272824 Cs\n0.124072 0.854355 0.897074 Cs\n0.390354 0.714624 0.680018 Th\n0.609646 0.285376 0.319982 Th\n0.646380 0.678953 0.994977 Th\n0.353620 0.321047 0.005023 Th\n0.226478 0.869990 0.557432 P\n0.356340 0.364649 0.357425 P\n0.643660 0.635351 0.642575 P\n0.782141 0.453688 0.012864 P\n0.773522 0.130010 0.442568 P\n0.217859 0.546312 0.987136 P\n0.680545 0.416658 0.126985 P\n0.319455 0.583342 0.873015 P\n0.698662 0.968860 0.252626 P\n0.762943 0.797897 0.812013 P\n0.301338 0.031140 0.747374 P\n0.237057 0.202103 0.187987 P\n0.886084 0.350184 0.979875 S\n0.553070 0.710383 0.554306 S\n0.537120 0.561585 0.713379 S\n0.398845 0.181895 0.758011 S\n0.396824 0.955579 0.835495 S\n0.663943 0.432745 0.864264 S\n0.789763 0.443939 0.284799 S\n0.421213 0.471498 0.866227 S\n0.156986 0.733438 0.591961 S\n0.357260 0.137631 0.112273 S\n0.843014 0.266562 0.408039 S\n0.642740 0.862369 0.887727 S\n0.601155 0.818105 0.241989 S\n0.849312 0.636780 0.121236 S\n0.113916 0.649816 0.020125 S\n0.336057 0.567255 0.135736 S\n0.159474 0.274231 0.086933 S\n0.875793 0.099502 0.561746 S\n0.178474 0.084891 0.817955 S\n0.137261 0.088449 0.221080 S\n0.124207 0.900498 0.438254 S\n0.862739 0.911551 0.778920 S\n0.462880 0.438415 0.286621 S\n0.821526 0.915109 0.182045 S\n0.629545 0.169978 0.479376 S\n0.446930 0.289617 0.445694 S\n0.572016 0.246313 0.055545 S\n0.150688 0.363220 0.878764 S\n0.840526 0.725769 0.913067 S\n0.731591 0.530083 0.552364 S\n0.210237 0.556061 0.715201 S\n0.427984 0.753687 0.944455 S\n0.603176 0.044421 0.164505 S\n0.370455 0.830022 0.520624 S\n0.268409 0.469917 0.447636 S\n0.578787 0.528502 0.133773 S\n",
"nsites": 60,
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"elements": [
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"Th",
"P",
"S"
],
"chemical_system": "Cs-P-S-Th",
"density": 3.381473842959487,
"density_atomic": 0.034736322101156965,
"volume": 1727.2985846132967,
"volume_molar": 17.33672535181674,
"formula_full": "Cs8 Th4 P12 S36",
"formula_reduced": "Cs2Th(PS3)3",
"formula_anonymous": "AB2C3D9",
"energy": -324.43547262,
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"updated_at": "2021-11-28T01:37:56.961000Z",
"spacegroup": 2
},
{
"id": "mp-757896",
"created_at": "2022-09-04T14:47:08.061225Z",
"structure_string": "Li7 Mn14 O32\n1.0\n19.096301 -2.916416 0.000000\n19.096301 2.916416 0.000000\n18.650901 0.000000 5.031706\nLi Mn O\n7 14 32\ndirect\n0.403968 0.403968 0.403968 Li\n0.094349 0.094349 0.094349 Li\n0.845313 0.845313 0.845313 Li\n0.905889 0.905889 0.905889 Li\n0.154731 0.154731 0.154731 Li\n0.595473 0.595473 0.595473 Li\n0.655243 0.655243 0.655243 Li\n0.873235 0.873235 0.380264 Mn\n0.380264 0.873235 0.873235 Mn\n0.117666 0.627590 0.627590 Mn\n0.000554 0.000554 0.000554 Mn\n0.627590 0.117666 0.627590 Mn\n0.873235 0.380264 0.873235 Mn\n0.627590 0.627590 0.117666 Mn\n0.499976 0.499976 0.499976 Mn\n0.372326 0.882371 0.372326 Mn\n0.372326 0.372326 0.882371 Mn\n0.127765 0.617943 0.127765 Mn\n0.617943 0.127765 0.127765 Mn\n0.882371 0.372326 0.372326 Mn\n0.127765 0.127765 0.617943 Mn\n0.167446 0.731615 0.167446 O\n0.731615 0.167446 0.167446 O\n0.040459 0.567339 0.567339 O\n0.690677 0.690677 0.690677 O\n0.567339 0.040459 0.567339 O\n0.567339 0.567339 0.040459 O\n0.932719 0.932719 0.459738 O\n0.167446 0.167446 0.731615 O\n0.226961 0.668890 0.668890 O\n0.459738 0.932719 0.932719 O\n0.809527 0.809527 0.809527 O\n0.059837 0.059837 0.059837 O\n0.440497 0.440497 0.440497 O\n0.331024 0.331025 0.773029 O\n0.331025 0.773029 0.331024 O\n0.067138 0.540410 0.067138 O\n0.668890 0.226961 0.668890 O\n0.932719 0.459738 0.932719 O\n0.668890 0.668890 0.226961 O\n0.559446 0.559446 0.559446 O\n0.940449 0.940449 0.940449 O\n0.190438 0.190438 0.190438 O\n0.773029 0.331025 0.331025 O\n0.540410 0.067138 0.067138 O\n0.067138 0.067138 0.540410 O\n0.830920 0.830920 0.272645 O\n0.433136 0.433136 0.958633 O\n0.433136 0.958633 0.433136 O\n0.958633 0.433136 0.433136 O\n0.308895 0.308895 0.308895 O\n0.272645 0.830920 0.830920 O\n0.830920 0.272645 0.830920 O\n",
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"volume": 560.4591669283288,
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"formula_full": "Li7 Mn14 O32",
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"spacegroup": 160
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{
"id": "mp-1200242",
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"structure_string": "Gd8 Ag8 S16\n1.0\n7.696596 0.000000 0.000000\n0.000000 7.715116 0.000000\n0.000000 0.101020 12.792126\nGd Ag S\n8 8 16\ndirect\n0.504553 0.746338 0.003086 Gd\n0.004553 0.253662 0.996914 Gd\n0.257121 0.001861 0.752902 Gd\n0.757121 0.998139 0.247098 Gd\n0.748717 0.501970 0.747538 Gd\n0.248717 0.498030 0.252462 Gd\n0.003209 0.752556 0.502992 Gd\n0.503209 0.247444 0.497008 Gd\n0.249289 0.500175 0.790630 Ag\n0.749289 0.499825 0.209370 Ag\n0.753926 0.998100 0.696506 Ag\n0.253926 0.001900 0.303494 Ag\n0.004080 0.756518 0.032669 Ag\n0.504080 0.243482 0.967331 Ag\n0.499364 0.742186 0.529424 Ag\n0.999364 0.257814 0.470576 Ag\n0.780245 0.027087 0.465314 S\n0.280245 0.972913 0.534686 S\n0.229596 0.476822 0.471194 S\n0.729596 0.523178 0.528806 S\n0.525488 0.725722 0.221499 S\n0.025488 0.274278 0.778501 S\n0.476250 0.724650 0.786273 S\n0.976250 0.275350 0.213727 S\n0.979965 0.774953 0.720805 S\n0.479965 0.225047 0.279195 S\n0.529675 0.224613 0.713533 S\n0.029675 0.775387 0.286467 S\n0.275882 0.021433 0.970781 S\n0.775882 0.978567 0.029219 S\n0.726239 0.472450 0.964563 S\n0.226239 0.527550 0.035437 S\n",
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},
{
"id": "mp-1174166",
"created_at": "2022-09-04T14:47:06.767397Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n1.458799 6.515503 0.000000\n-1.458799 6.515503 0.000000\n0.000000 6.301123 7.666815\nLi Mn Co O\n4 1 3 8\ndirect\n0.123887 0.123887 0.129489 Li\n0.876113 0.876113 0.870511 Li\n0.626828 0.626828 0.616448 Li\n0.373172 0.373172 0.383552 Li\n0.500000 0.500000 0.000000 Mn\n0.256150 0.256150 0.744376 Co\n0.000000 0.000000 0.500000 Co\n0.743850 0.743850 0.255624 Co\n0.055271 0.055271 0.835306 O\n0.814386 0.814386 0.568247 O\n0.560044 0.560044 0.320211 O\n0.322570 0.322570 0.067731 O\n0.185614 0.185614 0.431753 O\n0.944729 0.944729 0.164694 O\n0.677430 0.677430 0.932269 O\n0.439956 0.439956 0.679789 O\n",
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],
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"density_atomic": 0.1097821159354628,
"volume": 145.74322842716805,
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"formula_full": "Li4 Mn1 Co3 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
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{
"id": "mp-867282",
"created_at": "2022-09-04T14:47:08.962447Z",
"structure_string": "Tb2 Ir1 Rh1\n1.0\n0.000000 3.446099 3.446099\n3.446099 0.000000 3.446099\n3.446099 3.446099 0.000000\nTb Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"formula_full": "Tb2 Ir1 Rh1",
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"spacegroup": 225
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{
"id": "mp-1095958",
"created_at": "2022-09-04T14:47:06.586669Z",
"structure_string": "Ca1 Sn1 Hg2\n1.0\n-5.966625 6.393292 9.022291\n5.966625 -6.393292 9.022291\n5.966625 6.393292 -9.022291\nCa Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.259646 0.259646 Hg\n0.000000 0.740354 0.740354 Hg\n",
"nsites": 4,
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],
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"density": 0.6754328847773211,
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"volume": 1376.6708151209195,
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"formula_full": "Ca1 Sn1 Hg2",
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}