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{
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{
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{
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{
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{
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{
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"structure_string": "K2 Na1 Pd1 F6\n1.0\n-2.995860 2.995860 4.457574\n2.995860 -2.995860 4.457574\n2.995860 2.995860 -4.457574\nK Na Pd F\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Pd\n0.234704 0.234704 0.469409 F\n0.765296 0.765296 0.530591 F\n0.234704 0.765296 0.000000 F\n0.765296 0.234704 0.000000 F\n0.246879 0.246879 0.000000 F\n0.753121 0.753121 0.000000 F\n",
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{
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"structure_string": "Fe4 P8 O28\n1.0\n8.250715 0.000000 0.000000\n0.000000 6.984614 0.000000\n0.000000 3.053696 9.035524\nFe P O\n4 8 28\ndirect\n0.269078 0.276835 0.506882 Fe\n0.230922 0.276835 0.006882 Fe\n0.769078 0.723165 0.993118 Fe\n0.730922 0.723165 0.493118 Fe\n0.916689 0.464361 0.794223 P\n0.083311 0.535639 0.205777 P\n0.532844 0.931790 0.704606 P\n0.467156 0.068210 0.295394 P\n0.967156 0.931790 0.204606 P\n0.583311 0.464361 0.294223 P\n0.416689 0.535639 0.705777 P\n0.032844 0.068210 0.795394 P\n0.084716 0.475242 0.859641 O\n0.584716 0.524758 0.640359 O\n0.099032 0.107876 0.639085 O\n0.394861 0.764821 0.706984 O\n0.169807 0.080215 0.901307 O\n0.219202 0.493723 0.109196 O\n0.907868 0.602380 0.633648 O\n0.105139 0.764821 0.206984 O\n0.669807 0.919785 0.598693 O\n0.943775 0.866621 0.847730 O\n0.915284 0.524758 0.140359 O\n0.443775 0.133379 0.652270 O\n0.719202 0.506277 0.390804 O\n0.400968 0.107876 0.139085 O\n0.415284 0.475242 0.359641 O\n0.056225 0.133379 0.152270 O\n0.605139 0.235179 0.293016 O\n0.556225 0.866621 0.347730 O\n0.407868 0.397620 0.866352 O\n0.830193 0.919785 0.098693 O\n0.780798 0.506277 0.890804 O\n0.599032 0.892124 0.860915 O\n0.280798 0.493723 0.609196 O\n0.330193 0.080215 0.401307 O\n0.092132 0.397620 0.366352 O\n0.894861 0.235179 0.793016 O\n0.592132 0.602380 0.133648 O\n0.900968 0.892124 0.360915 O\n",
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{
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"created_at": "2022-09-04T14:40:36.104605Z",
"structure_string": "Ho14 Ru4 C22\n1.0\n3.427131 0.000000 0.000000\n-1.713565 8.260045 0.000000\n0.000000 0.000000 19.834299\nHo Ru C\n14 4 22\ndirect\n0.897470 0.794939 0.250000 Ho\n0.102530 0.205061 0.750000 Ho\n0.278255 0.556509 0.654996 Ho\n0.721745 0.443491 0.345004 Ho\n0.721745 0.443491 0.154996 Ho\n0.278255 0.556509 0.845004 Ho\n0.338462 0.676924 0.019331 Ho\n0.661538 0.323076 0.980669 Ho\n0.661538 0.323076 0.519331 Ho\n0.338462 0.676924 0.480669 Ho\n0.522653 0.045306 0.127177 Ho\n0.477347 0.954694 0.872823 Ho\n0.477347 0.954694 0.627177 Ho\n0.522653 0.045306 0.372823 Ho\n0.081081 0.162162 0.250000 Ru\n0.918919 0.837838 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.279072 0.558143 0.250000 C\n0.720928 0.441857 0.750000 C\n0.503386 0.006771 0.250000 C\n0.496614 0.993229 0.750000 C\n0.073940 0.147881 0.579430 C\n0.926060 0.852119 0.420570 C\n0.926060 0.852119 0.079430 C\n0.073940 0.147881 0.920570 C\n0.133202 0.266404 0.622857 C\n0.866798 0.733596 0.377143 C\n0.866798 0.733596 0.122857 C\n0.133202 0.266404 0.877143 C\n0.205932 0.411864 0.063265 C\n0.794068 0.588136 0.936735 C\n0.794068 0.588136 0.563265 C\n0.205932 0.411864 0.436735 C\n0.198545 0.397091 0.250000 C\n0.801455 0.602909 0.750000 C\n0.126906 0.253812 0.084099 C\n0.873094 0.746188 0.915901 C\n0.873094 0.746188 0.584099 C\n0.126906 0.253812 0.415901 C\n",
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{
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{
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"structure_string": "Rb12 Co4 O14\n1.0\n4.841382 -8.385519 0.000000\n4.841382 8.385519 0.000000\n0.000000 0.000000 10.018627\nRb Co O\n12 4 14\ndirect\n0.338543 0.968220 0.875807 Rb\n0.352054 0.962223 0.373111 Rb\n0.031780 0.370324 0.875807 Rb\n0.037777 0.389831 0.373111 Rb\n0.370324 0.338543 0.124193 Rb\n0.389831 0.352054 0.626889 Rb\n0.610169 0.647946 0.373111 Rb\n0.629676 0.661457 0.875807 Rb\n0.962223 0.610169 0.626889 Rb\n0.968220 0.629676 0.124193 Rb\n0.647946 0.037777 0.626889 Rb\n0.661457 0.031780 0.124193 Rb\n0.333333 0.666667 0.684273 Co\n0.333333 0.666667 0.064618 Co\n0.666667 0.333333 0.315727 Co\n0.666667 0.333333 0.935382 Co\n0.169715 0.480126 0.121458 O\n0.174865 0.475693 0.627283 O\n0.300828 0.825135 0.627283 O\n0.310411 0.830285 0.121458 O\n0.333333 0.666667 0.873401 O\n0.519874 0.689589 0.121458 O\n0.524307 0.699172 0.627283 O\n0.475693 0.300828 0.372717 O\n0.480126 0.310411 0.878542 O\n0.666667 0.333333 0.126599 O\n0.689589 0.169715 0.878542 O\n0.699172 0.174865 0.372717 O\n0.825135 0.524307 0.372717 O\n0.830285 0.519874 0.878542 O\n",
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"energy_uncorrected": -137.22502151,
"band_gap": 1.2588,
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"updated_at": "2021-11-28T01:35:03.439000Z",
"spacegroup": 147
},
{
"id": "mp-1035518",
"created_at": "2022-09-04T14:40:36.123183Z",
"structure_string": "Mg14 Cd1 Fe1 O16\n1.0\n8.631199 0.000000 0.000000\n0.000000 8.602543 0.000000\n0.000000 0.000000 4.323181\nMg Cd Fe O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244874 0.500000 Mg\n0.000000 0.755126 0.500000 Mg\n0.500000 0.248806 0.500000 Mg\n0.500000 0.751194 0.500000 Mg\n0.250159 0.000000 0.500000 Mg\n0.255404 0.500000 0.500000 Mg\n0.749841 0.000000 0.500000 Mg\n0.744596 0.500000 0.500000 Mg\n0.254055 0.247281 0.000000 Mg\n0.254055 0.752719 0.000000 Mg\n0.745945 0.247281 0.000000 Mg\n0.745945 0.752719 0.000000 Mg\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Fe\n0.258925 0.000000 0.000000 O\n0.265156 0.500000 0.000000 O\n0.741075 0.000000 0.000000 O\n0.734844 0.500000 0.000000 O\n0.248609 0.250575 0.500000 O\n0.248609 0.749425 0.500000 O\n0.751391 0.250575 0.500000 O\n0.751391 0.749425 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.236500 0.000000 O\n0.000000 0.763500 0.000000 O\n0.500000 0.248663 0.000000 O\n0.500000 0.751337 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-Mg-O",
"density": 3.9548908589898697,
"density_atomic": 0.09968930718139696,
"volume": 320.99731560750104,
"volume_molar": 6.040909431782863,
"formula_full": "Mg14 Cd1 Fe1 O16",
"formula_reduced": "Mg14CdFeO16",
"formula_anonymous": "ABC14D16",
"energy": -201.04520238,
"energy_per_atom": -6.282662574375,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:07.067000Z",
"spacegroup": 47
},
{
"id": "mp-1208941",
"created_at": "2022-09-04T14:40:36.601087Z",
"structure_string": "Sm16 Cd4 Pt4\n1.0\n0.000000 7.013137 7.013137\n7.013137 0.000000 7.013137\n7.013137 7.013137 0.000000\nSm Cd Pt\n16 4 4\ndirect\n0.350002 0.350002 0.350002 Sm\n0.350002 0.350002 0.949994 Sm\n0.350002 0.949994 0.350002 Sm\n0.949994 0.350002 0.350002 Sm\n0.809225 0.190775 0.190775 Sm\n0.190775 0.809225 0.809225 Sm\n0.190775 0.809225 0.190775 Sm\n0.809225 0.190775 0.809225 Sm\n0.190775 0.190775 0.809225 Sm\n0.809225 0.809225 0.190775 Sm\n0.935041 0.564959 0.564959 Sm\n0.564959 0.935041 0.935041 Sm\n0.564959 0.935041 0.564959 Sm\n0.935041 0.564959 0.935041 Sm\n0.564959 0.564959 0.935041 Sm\n0.935041 0.935041 0.564959 Sm\n0.581346 0.581346 0.581346 Cd\n0.581346 0.581346 0.255961 Cd\n0.581346 0.255961 0.581346 Cd\n0.255961 0.581346 0.581346 Cd\n0.142445 0.142445 0.142445 Pt\n0.142445 0.142445 0.572664 Pt\n0.142445 0.572664 0.142445 Pt\n0.572664 0.142445 0.142445 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Cd",
"Pt"
],
"chemical_system": "Cd-Pt-Sm",
"density": 8.751347951098143,
"density_atomic": 0.034789186830387155,
"volume": 689.8695309266852,
"volume_molar": 17.310380921981967,
"formula_full": "Sm16 Cd4 Pt4",
"formula_reduced": "Sm4CdPt",
"formula_anonymous": "ABC4",
"energy": -116.95981973,
"energy_per_atom": -4.873325822083333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -116.95981973,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.005349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.698000Z",
"spacegroup": 216
}
]
}