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{
"id": "mp-1201489",
"created_at": "2022-09-04T14:42:47.764952Z",
"structure_string": "K4 Mn2 S4 O24\n1.0\n4.561295 5.977140 0.000000\n-4.561295 5.977140 0.000000\n0.000000 0.614364 11.373073\nK Mn S O\n4 2 4 24\ndirect\n0.320693 0.320693 0.951195 K\n0.679307 0.679307 0.048805 K\n0.113818 0.113818 0.324182 K\n0.886182 0.886182 0.675818 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.911295 0.417330 0.740110 S\n0.417330 0.911295 0.740110 S\n0.088705 0.582670 0.259890 S\n0.582670 0.088705 0.259890 S\n0.802603 0.489974 0.847980 O\n0.489974 0.802603 0.847980 O\n0.197397 0.510026 0.152020 O\n0.510026 0.197397 0.152020 O\n0.827466 0.538563 0.638301 O\n0.538563 0.827466 0.638301 O\n0.172534 0.461437 0.361699 O\n0.461437 0.172534 0.361699 O\n0.905388 0.224736 0.724496 O\n0.224736 0.905388 0.724496 O\n0.094612 0.775264 0.275504 O\n0.775264 0.094612 0.275504 O\n0.104739 0.426775 0.749926 O\n0.426775 0.104739 0.749926 O\n0.895261 0.573225 0.250074 O\n0.573225 0.895261 0.250074 O\n0.979841 0.231102 0.039966 O\n0.231102 0.979841 0.039966 O\n0.020159 0.768898 0.960034 O\n0.768898 0.020159 0.960034 O\n0.250773 0.659595 0.537601 O\n0.659595 0.250773 0.537601 O\n0.749227 0.340405 0.462399 O\n0.340405 0.749227 0.462399 O\n",
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"spacegroup": 12
},
{
"id": "mp-1218639",
"created_at": "2022-09-04T14:42:47.774442Z",
"structure_string": "Sr5 Mn4 C1 O13\n1.0\n3.824361 0.000000 0.000000\n0.000000 8.940625 0.000000\n0.000000 0.018584 8.967818\nSr Mn C O\n5 4 1 13\ndirect\n0.000000 0.997843 0.000156 Sr\n0.000000 0.175242 0.394872 Sr\n0.000000 0.823071 0.614769 Sr\n0.000000 0.396776 0.821373 Sr\n0.000000 0.613013 0.177971 Sr\n0.500000 0.302172 0.101279 Mn\n0.500000 0.702456 0.904040 Mn\n0.500000 0.101829 0.702087 Mn\n0.500000 0.900841 0.302682 Mn\n0.500000 0.507611 0.512117 C\n0.500000 0.112699 0.201884 O\n0.500000 0.893029 0.804025 O\n0.500000 0.206683 0.889305 O\n0.500000 0.803666 0.112270 O\n0.000000 0.327842 0.145161 O\n0.000000 0.684199 0.876127 O\n0.000000 0.133425 0.681372 O\n0.000000 0.866273 0.325673 O\n0.500000 0.499628 0.998603 O\n0.500000 0.997132 0.503679 O\n0.500000 0.585697 0.635942 O\n0.500000 0.362130 0.519994 O\n0.500000 0.576744 0.384617 O\n",
"nsites": 23,
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"formula_full": "Sr5 Mn4 C1 O13",
"formula_reduced": "Sr5Mn4CO13",
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"energy": -178.44818739000002,
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"spacegroup": 6
},
{
"id": "mp-19881",
"created_at": "2022-09-04T14:42:47.778370Z",
"structure_string": "Dy3 In1 C1\n1.0\n4.923296 0.000000 0.000000\n0.000000 4.923296 0.000000\n0.000000 0.000000 4.923296\nDy In C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n",
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],
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"density": 8.548345374463226,
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"volume": 119.3350012659786,
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"formula_full": "Dy3 In1 C1",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "mp-541361",
"created_at": "2022-09-04T14:42:47.781885Z",
"structure_string": "K8 Ru4 N4 Cl20 O4\n1.0\n7.065750 0.000000 0.000000\n0.000000 10.611723 0.000000\n0.000000 0.000000 13.587388\nK Ru N Cl O\n8 4 4 20 4\ndirect\n0.354889 0.999806 0.146200 K\n0.854889 0.000194 0.353800 K\n0.645111 0.499806 0.853800 K\n0.145111 0.500194 0.646200 K\n0.645111 0.000194 0.853800 K\n0.145111 0.999806 0.646200 K\n0.354889 0.500194 0.146200 K\n0.854889 0.499806 0.353800 K\n0.829492 0.750000 0.107068 Ru\n0.329492 0.250000 0.392932 Ru\n0.170508 0.250000 0.892932 Ru\n0.670508 0.750000 0.607068 Ru\n0.989018 0.750000 0.009465 N\n0.489018 0.250000 0.490535 N\n0.010982 0.250000 0.990535 N\n0.510982 0.750000 0.509465 N\n0.550917 0.750000 0.005020 Cl\n0.050917 0.250000 0.494980 Cl\n0.449083 0.250000 0.994980 Cl\n0.949083 0.750000 0.505020 Cl\n0.626920 0.750000 0.247195 Cl\n0.126920 0.250000 0.252805 Cl\n0.373080 0.250000 0.752805 Cl\n0.873080 0.750000 0.747195 Cl\n0.091919 0.750000 0.220696 Cl\n0.591919 0.250000 0.279304 Cl\n0.908081 0.250000 0.779304 Cl\n0.408081 0.750000 0.720696 Cl\n0.817243 0.976040 0.113197 Cl\n0.317243 0.023960 0.386803 Cl\n0.182757 0.476040 0.886803 Cl\n0.682757 0.523960 0.613197 Cl\n0.182757 0.023960 0.886803 Cl\n0.682757 0.976040 0.613197 Cl\n0.817243 0.523960 0.113197 Cl\n0.317243 0.476040 0.386803 Cl\n0.106293 0.750000 0.949136 O\n0.606293 0.250000 0.550864 O\n0.893707 0.250000 0.050864 O\n0.393707 0.750000 0.449136 O\n",
"nsites": 40,
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"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-K-N-O-Ru",
"density": 2.520117542878874,
"density_atomic": 0.0392626710931601,
"volume": 1018.7793872986994,
"volume_molar": 15.33808218424831,
"formula_full": "K8 Ru4 N4 Cl20 O4",
"formula_reduced": "K2RuNCl5O",
"formula_anonymous": "ABCD2E5",
"energy": -196.20833347,
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"spacegroup": 62
},
{
"id": "mp-770727",
"created_at": "2022-09-04T14:42:47.788752Z",
"structure_string": "Li12 Al8 Fe4 O24\n1.0\n-1.695403 0.000000 4.825946\n0.000000 8.658914 0.000000\n-8.307097 0.000000 -4.862719\nLi Al Fe O\n12 8 4 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.250000 0.000000 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.000000 0.250000 Li\n0.000000 0.167294 0.500000 Li\n0.250000 0.667294 0.750000 Li\n0.500000 0.167294 0.000000 Li\n0.750000 0.667294 0.250000 Li\n0.000000 0.832706 0.500000 Li\n0.250000 0.332706 0.750000 Li\n0.500000 0.832706 0.000000 Li\n0.750000 0.332706 0.250000 Li\n0.500000 0.333253 0.500000 Al\n0.750000 0.833253 0.750000 Al\n0.000000 0.333253 0.000000 Al\n0.250000 0.833253 0.250000 Al\n0.500000 0.666747 0.500000 Al\n0.750000 0.166747 0.750000 Al\n0.000000 0.666747 0.000000 Al\n0.250000 0.166747 0.250000 Al\n0.500000 0.000000 0.500000 Fe\n0.750000 0.500000 0.750000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.500000 0.250000 Fe\n0.392988 0.500000 0.612691 O\n0.642988 0.000000 0.862691 O\n0.892988 0.500000 0.112691 O\n0.142988 0.000000 0.362691 O\n0.607012 0.500000 0.387309 O\n0.857012 0.000000 0.637309 O\n0.107012 0.500000 0.887309 O\n0.357012 0.000000 0.137309 O\n0.844097 0.326171 0.626457 O\n0.094097 0.826171 0.876457 O\n0.344097 0.326171 0.126457 O\n0.594097 0.826171 0.376457 O\n0.844097 0.673829 0.626457 O\n0.094097 0.173829 0.876457 O\n0.344097 0.673829 0.126457 O\n0.594097 0.173829 0.376457 O\n0.155903 0.326171 0.373543 O\n0.405903 0.826171 0.623543 O\n0.655903 0.326171 0.873543 O\n0.905903 0.826171 0.123543 O\n0.155903 0.673829 0.373543 O\n0.405903 0.173829 0.623543 O\n0.655903 0.673829 0.873543 O\n0.905903 0.173829 0.123543 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"O"
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"density": 3.596720231885614,
"density_atomic": 0.11469018206892113,
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"formula_full": "Li12 Al8 Fe4 O24",
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"spacegroup": 12
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{
"id": "mp-26453",
"created_at": "2022-09-04T14:42:47.791799Z",
"structure_string": "Li6 Mn4 P6 O24\n1.0\n2.734596 4.008757 0.000000\n-2.734596 4.008757 0.000000\n0.000000 0.114946 19.121028\nLi Mn P O\n6 4 6 24\ndirect\n0.676111 0.676111 0.912997 Li\n0.000190 0.000190 0.165967 Li\n0.999810 0.999810 0.834033 Li\n0.324572 0.324572 0.754537 Li\n0.675428 0.675428 0.245463 Li\n0.323889 0.323889 0.087003 Li\n0.000000 0.000000 0.500000 Mn\n0.000534 0.000534 0.331712 Mn\n0.999466 0.999466 0.668288 Mn\n0.000000 0.000000 0.000000 Mn\n0.346357 0.346357 0.583825 P\n0.651968 0.651968 0.749778 P\n0.350299 0.350299 0.917577 P\n0.649701 0.649701 0.082423 P\n0.348032 0.348032 0.250222 P\n0.653643 0.653643 0.416175 P\n0.232597 0.232597 0.519218 O\n0.249819 0.249819 0.182880 O\n0.750181 0.750181 0.817120 O\n0.239261 0.696110 0.921699 O\n0.694889 0.238779 0.255102 O\n0.231919 0.231919 0.315634 O\n0.306720 0.775092 0.417149 O\n0.761221 0.305111 0.744898 O\n0.238779 0.694889 0.255102 O\n0.247468 0.247468 0.851516 O\n0.752532 0.752532 0.148484 O\n0.763221 0.763221 0.014877 O\n0.760739 0.303890 0.078301 O\n0.224908 0.693280 0.582851 O\n0.696110 0.239261 0.921699 O\n0.693280 0.224908 0.582851 O\n0.767403 0.767403 0.480782 O\n0.759675 0.759675 0.347430 O\n0.236779 0.236779 0.985123 O\n0.303890 0.760739 0.078301 O\n0.775092 0.306720 0.417149 O\n0.305111 0.761221 0.744898 O\n0.768081 0.768081 0.684366 O\n0.240325 0.240325 0.652570 O\n",
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"formula_full": "Li6 Mn4 P6 O24",
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{
"id": "mp-541918",
"created_at": "2022-09-04T14:42:47.795575Z",
"structure_string": "Na4 Te8 Mo2 O24\n1.0\n2.974950 8.765788 0.000000\n-2.974950 8.765788 0.000000\n0.000000 3.012135 11.069520\nNa Te Mo O\n4 8 2 24\ndirect\n0.562778 0.016812 0.263948 Na\n0.983188 0.437222 0.236052 Na\n0.437222 0.983188 0.736052 Na\n0.016812 0.562778 0.763948 Na\n0.319784 0.869570 0.403613 Te\n0.130430 0.680216 0.096387 Te\n0.680216 0.130430 0.596387 Te\n0.869570 0.319784 0.903613 Te\n0.483863 0.829253 0.066551 Te\n0.170747 0.516137 0.433449 Te\n0.516137 0.170747 0.933449 Te\n0.829253 0.483863 0.566551 Te\n0.661997 0.338003 0.250000 Mo\n0.338003 0.661997 0.750000 Mo\n0.491289 0.286542 0.338040 O\n0.713458 0.508711 0.161960 O\n0.508711 0.713458 0.661960 O\n0.286542 0.491289 0.838040 O\n0.683905 0.834047 0.070940 O\n0.165953 0.316095 0.429060 O\n0.316095 0.165953 0.929060 O\n0.834047 0.683905 0.570940 O\n0.651158 0.673553 0.410657 O\n0.326447 0.348842 0.089343 O\n0.348842 0.326447 0.589343 O\n0.673553 0.651158 0.910657 O\n0.313689 0.004610 0.247015 O\n0.995390 0.686311 0.252985 O\n0.686311 0.995390 0.752985 O\n0.004610 0.313689 0.747015 O\n0.387624 0.633859 0.365937 O\n0.366141 0.612376 0.134063 O\n0.612376 0.366141 0.634063 O\n0.633859 0.387624 0.865937 O\n0.825203 0.127953 0.143732 O\n0.872047 0.174797 0.356268 O\n0.174797 0.872047 0.856268 O\n0.127953 0.825203 0.643732 O\n",
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{
"id": "mp-1178143",
"created_at": "2022-09-04T14:42:47.799371Z",
"structure_string": "K4 Zn4 O6\n1.0\n5.965109 0.000000 0.073113\n0.000000 6.348922 0.000000\n-2.601272 0.000000 5.774785\nK Zn O\n4 4 6\ndirect\n0.192758 0.633235 0.931657 K\n0.192758 0.866765 0.431657 K\n0.807242 0.133235 0.568343 K\n0.807242 0.366765 0.068343 K\n0.328747 0.386344 0.567156 Zn\n0.671253 0.886344 0.932844 Zn\n0.328747 0.113656 0.067156 Zn\n0.671253 0.613656 0.432844 Zn\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.414888 0.137879 0.790349 O\n0.585112 0.637879 0.709651 O\n0.414888 0.362121 0.290349 O\n0.585112 0.862121 0.209651 O\n",
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"formula_full": "K4 Zn4 O6",
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{
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