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{
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"results": [
{
"id": "mp-1080357",
"created_at": "2022-09-04T14:44:40.958081Z",
"structure_string": "Ce8 Se16\n1.0\n6.074398 0.000000 0.000000\n0.000000 15.590844 0.000000\n0.000000 0.000000 15.742774\nCe Se\n8 16\ndirect\n0.331700 0.658728 0.383129 Ce\n0.331700 0.341272 0.616871 Ce\n0.668300 0.841272 0.116871 Ce\n0.668300 0.158728 0.883129 Ce\n0.668300 0.658728 0.616871 Ce\n0.668300 0.341272 0.383129 Ce\n0.331700 0.841272 0.883129 Ce\n0.331700 0.158728 0.116871 Ce\n0.000000 0.865427 0.000000 Se\n0.000000 0.134573 0.000000 Se\n0.000000 0.634573 0.500000 Se\n0.000000 0.365427 0.500000 Se\n0.500000 0.731836 0.000000 Se\n0.500000 0.268164 0.000000 Se\n0.500000 0.768164 0.500000 Se\n0.500000 0.231836 0.500000 Se\n0.500000 0.000000 0.849933 Se\n0.500000 0.000000 0.150067 Se\n0.500000 0.500000 0.650067 Se\n0.500000 0.500000 0.349933 Se\n0.500000 0.750000 0.250000 Se\n0.500000 0.250000 0.750000 Se\n0.500000 0.750000 0.750000 Se\n0.500000 0.250000 0.250000 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 2.6555450882890166,
"density_atomic": 0.016097450967396155,
"volume": 1490.9192796182265,
"volume_molar": 37.410524015244825,
"formula_full": "Ce8 Se16",
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"updated_at": "2021-11-28T01:37:02.512000Z",
"spacegroup": 50
},
{
"id": "mp-1112158",
"created_at": "2022-09-04T14:47:15.370975Z",
"structure_string": "K2 Y1 Cu1 Cl6\n1.0\n0.000000 5.175400 5.175400\n5.175400 0.000000 5.175400\n5.175400 5.175400 0.000000\nK Y Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n0.254506 0.745494 0.745494 Cl\n0.745494 0.745494 0.254506 Cl\n0.745494 0.254506 0.254506 Cl\n0.745494 0.254506 0.745494 Cl\n0.254506 0.745494 0.254506 Cl\n0.254506 0.254506 0.745494 Cl\n",
"nsites": 10,
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"Y",
"Cu",
"Cl"
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"density_atomic": 0.03606934367443918,
"volume": 277.24374721812796,
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"formula_full": "K2 Y1 Cu1 Cl6",
"formula_reduced": "K2YCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.94555265,
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"total_magnetization": 2.54e-05,
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"updated_at": "2021-11-28T01:38:01.223000Z",
"spacegroup": 225
},
{
"id": "mp-771312",
"created_at": "2022-09-04T14:39:13.290785Z",
"structure_string": "Fe3 S6 O24\n1.0\n7.909770 -4.224585 0.000000\n7.909770 4.224585 0.000000\n5.653432 0.000000 6.960625\nFe S O\n3 6 24\ndirect\n0.356151 0.356151 0.356151 Fe\n0.643498 0.643498 0.643498 Fe\n0.851055 0.851055 0.851055 Fe\n0.467125 0.743957 0.039260 S\n0.743957 0.039260 0.467125 S\n0.039260 0.467125 0.743957 S\n0.960366 0.539281 0.249375 S\n0.249375 0.960366 0.539281 S\n0.539281 0.249375 0.960366 S\n0.513328 0.291170 0.114177 O\n0.114177 0.513328 0.291170 O\n0.339017 0.943198 0.004989 O\n0.291170 0.114177 0.513328 O\n0.655064 0.718662 0.023667 O\n0.387991 0.610740 0.232137 O\n0.610740 0.232137 0.387991 O\n0.943198 0.004989 0.339017 O\n0.232137 0.387991 0.610740 O\n0.980528 0.679043 0.047644 O\n0.970651 0.359135 0.273868 O\n0.273868 0.970651 0.359135 O\n0.718662 0.023667 0.655064 O\n0.023667 0.655064 0.718662 O\n0.004989 0.339017 0.943198 O\n0.768937 0.628922 0.380514 O\n0.047644 0.980528 0.679043 O\n0.380514 0.768937 0.628922 O\n0.628922 0.380514 0.768937 O\n0.359135 0.273868 0.970651 O\n0.679976 0.894319 0.504616 O\n0.679043 0.047644 0.980528 O\n0.894319 0.504616 0.679976 O\n0.504616 0.679976 0.894319 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S",
"density": 2.6554840907167834,
"density_atomic": 0.07093944709622292,
"volume": 465.1854694502834,
"volume_molar": 8.489128413746322,
"formula_full": "Fe3 S6 O24",
"formula_reduced": "Fe(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -223.06210798,
"energy_per_atom": -6.759457817575758,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.533000Z",
"spacegroup": 146
},
{
"id": "mp-557181",
"created_at": "2022-09-04T14:47:34.378151Z",
"structure_string": "K12 Na12 N8 O32\n1.0\n7.104118 0.000000 0.000000\n0.000000 7.384121 0.000000\n0.000000 0.000000 16.320328\nK Na N O\n12 12 8 32\ndirect\n0.085191 0.206168 0.866996 K\n0.914809 0.793832 0.133004 K\n0.250000 0.500000 0.010730 K\n0.750000 0.500000 0.989270 K\n0.250000 0.000000 0.510730 K\n0.750000 0.000000 0.489270 K\n0.585191 0.293832 0.633004 K\n0.585191 0.206168 0.133004 K\n0.085191 0.293832 0.366996 K\n0.414809 0.706168 0.366996 K\n0.914809 0.706168 0.633004 K\n0.414809 0.793832 0.866996 K\n0.750000 0.500000 0.792916 Na\n0.250000 0.500000 0.530400 Na\n0.750000 0.000000 0.757882 Na\n0.750000 0.500000 0.257882 Na\n0.250000 0.500000 0.207084 Na\n0.250000 0.000000 0.242118 Na\n0.750000 0.500000 0.469600 Na\n0.750000 0.000000 0.292916 Na\n0.750000 0.000000 0.969600 Na\n0.250000 0.500000 0.742118 Na\n0.250000 0.000000 0.030400 Na\n0.250000 0.000000 0.707084 Na\n0.016617 0.240553 0.130166 N\n0.516617 0.240553 0.869834 N\n0.516617 0.259447 0.369834 N\n0.016617 0.259447 0.630166 N\n0.483383 0.759447 0.130166 N\n0.483383 0.740553 0.630166 N\n0.983383 0.759447 0.869834 N\n0.983383 0.740553 0.369834 N\n0.540094 0.578849 0.134904 O\n0.052381 0.644810 0.302556 O\n0.947619 0.144810 0.197444 O\n0.540094 0.921151 0.634904 O\n0.552381 0.855190 0.197444 O\n0.052381 0.855190 0.802556 O\n0.447619 0.144810 0.802556 O\n0.785197 0.769139 0.868886 O\n0.959906 0.421151 0.134904 O\n0.714803 0.230861 0.868886 O\n0.459906 0.421151 0.865096 O\n0.951107 0.164612 0.056532 O\n0.951107 0.335388 0.556532 O\n0.048893 0.664612 0.443468 O\n0.285197 0.730861 0.631114 O\n0.548893 0.664612 0.556532 O\n0.451107 0.335388 0.443468 O\n0.447619 0.355190 0.302556 O\n0.451107 0.164612 0.943468 O\n0.947619 0.355190 0.697444 O\n0.714803 0.269139 0.368886 O\n0.459906 0.078849 0.365096 O\n0.959906 0.078849 0.634904 O\n0.785197 0.730861 0.368886 O\n0.040094 0.921151 0.365096 O\n0.214803 0.269139 0.631114 O\n0.548893 0.835388 0.056532 O\n0.552381 0.644810 0.697444 O\n0.285197 0.769139 0.131114 O\n0.214803 0.230861 0.131114 O\n0.048893 0.835388 0.943468 O\n0.040094 0.578849 0.865096 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Na",
"N",
"O"
],
"chemical_system": "K-N-Na-O",
"density": 2.6554836541150433,
"density_atomic": 0.07475532260903116,
"volume": 856.1263300904835,
"volume_molar": 8.055801981479867,
"formula_full": "K12 Na12 N8 O32",
"formula_reduced": "K3Na3(NO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -343.25515672999995,
"energy_per_atom": -5.363361823906249,
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"energy_uncorrected": -321.27115673,
"band_gap": 4.3723,
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"updated_at": "2021-11-28T01:38:10.734000Z",
"spacegroup": 60
},
{
"id": "mp-770513",
"created_at": "2022-09-04T14:42:45.905744Z",
"structure_string": "Li32 Mn8 O28\n1.0\n10.118883 0.000000 0.000000\n0.000000 7.671501 0.000000\n0.000000 3.504652 8.938417\nLi Mn O\n32 8 28\ndirect\n0.528129 0.902307 0.922502 Li\n0.518588 0.886385 0.632826 Li\n0.269225 0.905564 0.546115 Li\n0.971871 0.902307 0.422502 Li\n0.043207 0.728080 0.694011 Li\n0.981412 0.886385 0.132826 Li\n0.721084 0.714747 0.587940 Li\n0.230775 0.905564 0.046115 Li\n0.517641 0.579491 0.866193 Li\n0.491978 0.652096 0.519104 Li\n0.456793 0.728080 0.194011 Li\n0.761516 0.492303 0.877085 Li\n0.778916 0.714747 0.087940 Li\n0.261516 0.507697 0.622915 Li\n0.982359 0.579491 0.366193 Li\n0.991978 0.347904 0.980896 Li\n0.008022 0.652096 0.019104 Li\n0.017641 0.420509 0.633807 Li\n0.738484 0.492303 0.377085 Li\n0.221084 0.285253 0.912060 Li\n0.238484 0.507697 0.122915 Li\n0.543207 0.271920 0.805989 Li\n0.508022 0.347904 0.480896 Li\n0.482359 0.420509 0.133807 Li\n0.769225 0.094436 0.953885 Li\n0.278916 0.285253 0.412060 Li\n0.018588 0.113615 0.867174 Li\n0.956793 0.271920 0.305989 Li\n0.028129 0.097693 0.577498 Li\n0.730775 0.094436 0.453885 Li\n0.481412 0.113615 0.367174 Li\n0.471871 0.097693 0.077498 Li\n0.791907 0.893294 0.777813 Mn\n0.708093 0.893294 0.277813 Mn\n0.276809 0.693848 0.842876 Mn\n0.223191 0.693848 0.342876 Mn\n0.776809 0.306152 0.657124 Mn\n0.723191 0.306152 0.157124 Mn\n0.291907 0.106706 0.722187 Mn\n0.208093 0.106706 0.222187 Mn\n0.902336 0.897346 0.939163 O\n0.170215 0.903922 0.718432 O\n0.887693 0.874899 0.614303 O\n0.597664 0.897346 0.439163 O\n0.658027 0.732339 0.773595 O\n0.329785 0.903922 0.218432 O\n0.612307 0.874899 0.114303 O\n0.386849 0.672331 0.689622 O\n0.841973 0.732339 0.273595 O\n0.139591 0.527777 0.935843 O\n0.100918 0.659714 0.505243 O\n0.113151 0.672331 0.189622 O\n0.360409 0.527777 0.435843 O\n0.600918 0.340286 0.994757 O\n0.399082 0.659714 0.005243 O\n0.639591 0.472223 0.564157 O\n0.886849 0.327669 0.810378 O\n0.899082 0.340286 0.494757 O\n0.860409 0.472223 0.064157 O\n0.158027 0.267661 0.726405 O\n0.613151 0.327669 0.310378 O\n0.387693 0.125101 0.885697 O\n0.670215 0.096078 0.781568 O\n0.341973 0.267661 0.226405 O\n0.402336 0.102654 0.560837 O\n0.112307 0.125101 0.385697 O\n0.829785 0.096078 0.281568 O\n0.097664 0.102654 0.060837 O\n",
"nsites": 68,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.6554727015049036,
"density_atomic": 0.09800209970218376,
"volume": 693.8626846429165,
"volume_molar": 6.144909933869314,
"formula_full": "Li32 Mn8 O28",
"formula_reduced": "Li8Mn2O7",
"formula_anonymous": "A2B7C8",
"energy": -409.02728091,
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"updated_at": "2021-11-28T01:35:52.582000Z",
"spacegroup": 14
},
{
"id": "mp-771340",
"created_at": "2022-09-04T14:45:38.793123Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n0.000012 -0.000019 6.628282\n8.630088 5.234925 0.000003\n-8.370859 5.012112 -0.000036\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.522922 0.019796 0.020615 Li\n0.522886 0.519792 0.520660 Li\n0.022936 0.980197 0.979380 Li\n0.022875 0.480209 0.479342 Li\n0.198195 0.305573 0.126671 Li\n0.198236 0.805577 0.626692 Li\n0.698233 0.694440 0.873328 Li\n0.698226 0.194418 0.373307 Li\n0.385997 0.481365 0.960033 Li\n0.386136 0.981361 0.460030 Li\n0.885990 0.518636 0.039967 Li\n0.886168 0.018646 0.539981 Li\n0.750074 0.661821 0.378153 Mn\n0.250072 0.338187 0.621854 Mn\n0.750387 0.161553 0.878012 Mn\n0.250378 0.838444 0.122001 Mn\n0.250985 0.640338 0.311752 P\n0.251033 0.140327 0.811693 P\n0.750992 0.359660 0.688250 P\n0.751031 0.859670 0.188304 P\n0.740181 0.330967 0.202404 C\n0.740202 0.830977 0.702447 C\n0.240194 0.669035 0.797597 C\n0.240188 0.169022 0.297547 C\n0.707620 0.192415 0.167539 O\n0.707635 0.692420 0.667532 O\n0.207640 0.807588 0.832461 O\n0.207613 0.307575 0.332458 O\n0.765142 0.429642 0.346796 O\n0.765177 0.929622 0.846870 O\n0.265150 0.570359 0.653205 O\n0.265160 0.070372 0.153127 O\n0.071970 0.155810 0.923199 O\n0.071919 0.655827 0.423241 O\n0.571966 0.844193 0.076803 O\n0.571925 0.344172 0.576757 O\n0.441273 0.615488 0.388560 O\n0.441336 0.115450 0.888439 O\n0.941279 0.384511 0.611442 O\n0.941335 0.884531 0.111543 O\n0.750531 0.371766 0.094125 O\n0.750555 0.871841 0.594225 O\n0.250540 0.628236 0.905878 O\n0.250559 0.128163 0.405775 O\n0.212031 0.510086 0.146343 O\n0.212003 0.010089 0.646282 O\n0.712037 0.489918 0.853656 O\n0.712024 0.989913 0.353717 O\n0.277366 0.290430 0.804983 O\n0.277370 0.790427 0.305026 O\n0.777355 0.709567 0.195017 O\n0.777375 0.209575 0.694981 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6554373112283445,
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"volume": 577.1628694553596,
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"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.58520874,
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"updated_at": "2021-11-28T01:37:06.340000Z",
"spacegroup": 4
},
{
"id": "mp-1099118",
"created_at": "2022-09-04T14:39:14.099086Z",
"structure_string": "Ca1 Ce1 Mg6\n1.0\n3.397970 -5.625157 0.000000\n3.397970 5.625157 0.000000\n0.000000 0.000000 5.333085\nCa Ce Mg\n1 1 6\ndirect\n0.843203 0.156797 0.000000 Ca\n0.654966 0.345034 0.500000 Ce\n0.835563 0.665938 0.000000 Mg\n0.334062 0.164437 0.000000 Mg\n0.336689 0.663311 0.000000 Mg\n0.668103 0.832923 0.500000 Mg\n0.167077 0.331897 0.500000 Mg\n0.160339 0.839661 0.500000 Mg\n",
"nsites": 8,
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],
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"volume": 203.87439712344343,
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"formula_full": "Ca1 Ce1 Mg6",
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{
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{
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}