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{
"id": "mp-755065",
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"structure_string": "Ce4 Ti4 O14\n1.0\n0.000000 5.181918 5.181918\n5.181918 0.000000 5.181918\n5.181918 5.181918 0.000000\nCe Ti O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.625000 0.125000 0.125000 Ce\n0.125000 0.125000 0.125000 Ce\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.296951 0.703049 0.703049 O\n0.546951 0.953049 0.953049 O\n0.703049 0.296951 0.703049 O\n0.703049 0.703049 0.296951 O\n0.000000 0.000000 0.000000 O\n0.296951 0.296951 0.703049 O\n0.296951 0.703049 0.296951 O\n0.953049 0.546951 0.953049 O\n0.250000 0.250000 0.250000 O\n0.953049 0.953049 0.546951 O\n0.546951 0.546951 0.953049 O\n0.546951 0.953049 0.546951 O\n0.703049 0.296951 0.296951 O\n0.953049 0.546951 0.546951 O\n",
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{
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"formula_full": "Dy2 Zn40 Ru4",
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{
"id": "mp-23163",
"created_at": "2022-09-04T14:39:14.709608Z",
"structure_string": "Cs2 Bi4\n1.0\n0.000000 4.921193 4.921193\n4.921193 0.000000 4.921193\n4.921193 4.921193 0.000000\nCs Bi\n2 4\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n",
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{
"id": "mp-1208942",
"created_at": "2022-09-04T14:39:15.000068Z",
"structure_string": "Sm8 Pt2\n1.0\n-5.581885 -5.581885 0.000000\n-5.581885 0.000000 -5.581885\n0.000000 -5.581885 -5.581885\nSm Pt\n8 2\ndirect\n0.610416 0.610416 0.610416 Sm\n0.168751 0.610416 0.610416 Sm\n0.610416 0.168751 0.610416 Sm\n0.581249 0.139584 0.139584 Sm\n0.139584 0.139584 0.139584 Sm\n0.610416 0.610416 0.168751 Sm\n0.139584 0.581249 0.139584 Sm\n0.139584 0.139584 0.581249 Sm\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"formula_full": "Sm8 Pt2",
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{
"id": "mp-33948",
"created_at": "2022-09-04T14:39:15.181855Z",
"structure_string": "Ho4 Ti4 O14\n1.0\n0.000000 5.073598 5.073598\n5.073598 0.000000 5.073598\n5.073598 5.073598 0.000000\nHo Ti O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.125000 0.625000 0.125000 Ho\n0.125000 0.125000 0.625000 Ho\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.955809 0.544191 0.544191 O\n0.705809 0.294191 0.294191 O\n0.705809 0.705809 0.294191 O\n0.955809 0.955809 0.544191 O\n0.955809 0.544191 0.955809 O\n0.705809 0.294191 0.705809 O\n0.294191 0.705809 0.294191 O\n0.000000 0.000000 0.000000 O\n0.294191 0.294191 0.705809 O\n0.294191 0.705809 0.705809 O\n0.250000 0.250000 0.250000 O\n0.544191 0.955809 0.544191 O\n0.544191 0.544191 0.955809 O\n0.544191 0.955809 0.955809 O\n",
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"formula_full": "Ho4 Ti4 O14",
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{
"id": "mp-769359",
"created_at": "2022-09-04T14:39:15.472878Z",
"structure_string": "Y4 Bi4 O14\n1.0\n0.000000 5.468768 5.468768\n5.468768 0.000000 5.468768\n5.468768 5.468768 0.000000\nY Bi O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.125000 0.125000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.772080 0.227920 0.227920 O\n0.022080 0.477920 0.477920 O\n0.227920 0.227920 0.772080 O\n0.772080 0.772080 0.227920 O\n0.500000 0.500000 0.500000 O\n0.772080 0.227920 0.772080 O\n0.227920 0.772080 0.227920 O\n0.477920 0.022080 0.477920 O\n0.022080 0.022080 0.477920 O\n0.477920 0.477920 0.022080 O\n0.750000 0.750000 0.750000 O\n0.022080 0.477920 0.022080 O\n0.227920 0.772080 0.772080 O\n0.477920 0.022080 0.022080 O\n",
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"formula_full": "Y4 Bi4 O14",
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{
"id": "mp-772352",
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"structure_string": "In4 Co4 O14\n1.0\n0.000000 4.860762 4.860762\n4.860762 0.000000 4.860762\n4.860762 4.860762 0.000000\nIn Co O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.250000 0.250000 0.250000 O\n0.704102 0.295898 0.295898 O\n0.704102 0.295898 0.704102 O\n0.295898 0.704102 0.295898 O\n0.704102 0.704102 0.295898 O\n0.295898 0.295898 0.704102 O\n0.954102 0.545898 0.545898 O\n0.295898 0.704102 0.704102 O\n0.954102 0.954102 0.545898 O\n0.545898 0.954102 0.545898 O\n0.545898 0.545898 0.954102 O\n0.954102 0.545898 0.954102 O\n0.545898 0.954102 0.954102 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1212334",
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"structure_string": "Ho8 Ni2\n1.0\n0.000000 5.274057 5.274057\n5.274057 0.000000 5.274057\n5.274057 5.274057 0.000000\nHo Ni\n8 2\ndirect\n0.387570 0.387570 0.387570 Ho\n0.387570 0.387570 0.837290 Ho\n0.387570 0.837290 0.387570 Ho\n0.862430 0.862430 0.412710 Ho\n0.862430 0.862430 0.862430 Ho\n0.837290 0.387570 0.387570 Ho\n0.862430 0.412710 0.862430 Ho\n0.412710 0.862430 0.862430 Ho\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
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"created_at": "2022-09-04T14:39:17.035030Z",
"structure_string": "Mg2 Al4 S8\n1.0\n6.270224 -0.000116 3.620278\n2.090033 5.911651 3.620159\n-0.000003 -0.000147 7.240562\nMg Al S\n2 4 8\ndirect\n0.874990 0.875005 0.875017 Mg\n0.125010 0.124996 0.124998 Mg\n0.499998 0.500060 0.499921 Al\n0.499999 0.499991 0.999978 Al\n0.999993 0.499970 0.500057 Al\n0.499995 0.999998 0.500010 Al\n0.737836 0.737823 0.737821 S\n0.262172 0.262177 0.713476 S\n0.262166 0.713472 0.262188 S\n0.713481 0.262171 0.262178 S\n0.737826 0.286525 0.737810 S\n0.286524 0.737819 0.737825 S\n0.262170 0.262165 0.262196 S\n0.737843 0.737822 0.286528 S\n",
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{
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"structure_string": "Dy2 Zn40 Rh4\n1.0\n0.000000 7.240237 7.240237\n7.240237 0.000000 7.240237\n7.240237 7.240237 0.000000\nDy Zn Rh\n2 40 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.568383 0.301186 0.301186 Zn\n0.420756 0.948814 0.681617 Zn\n0.948814 0.681617 0.420756 Zn\n0.948814 0.420756 0.948814 Zn\n0.948814 0.948814 0.681617 Zn\n0.301186 0.829244 0.568383 Zn\n0.625000 0.125000 0.625000 Zn\n0.829244 0.301186 0.301186 Zn\n0.137939 0.137939 0.862061 Zn\n0.568383 0.829244 0.301186 Zn\n0.625000 0.625000 0.125000 Zn\n0.387939 0.112061 0.387939 Zn\n0.387939 0.112061 0.112061 Zn\n0.862061 0.137939 0.137939 Zn\n0.387939 0.387939 0.112061 Zn\n0.948814 0.420756 0.681617 Zn\n0.112061 0.387939 0.387939 Zn\n0.681617 0.420756 0.948814 Zn\n0.420756 0.948814 0.948814 Zn\n0.829244 0.301186 0.568383 Zn\n0.948814 0.681617 0.948814 Zn\n0.301186 0.568383 0.829244 Zn\n0.420756 0.681617 0.948814 Zn\n0.137939 0.862061 0.862061 Zn\n0.681617 0.948814 0.948814 Zn\n0.829244 0.568383 0.301186 Zn\n0.681617 0.948814 0.420756 Zn\n0.125000 0.625000 0.625000 Zn\n0.301186 0.301186 0.568383 Zn\n0.862061 0.862061 0.137939 Zn\n0.862061 0.137939 0.862061 Zn\n0.301186 0.829244 0.301186 Zn\n0.112061 0.387939 0.112061 Zn\n0.112061 0.112061 0.387939 Zn\n0.301186 0.301186 0.829244 Zn\n0.137939 0.862061 0.137939 Zn\n0.625000 0.625000 0.625000 Zn\n0.301186 0.568383 0.301186 Zn\n0.948814 0.948814 0.420756 Zn\n0.568383 0.301186 0.829244 Zn\n0.125000 0.125000 0.125000 Rh\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n",
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"formula_full": "Dy2 Zn40 Rh4",
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"formula_anonymous": "AB2C20",
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"formation_energy": null,
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"energy_uncorrected": -100.28099127000002,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0580542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.120000Z",
"spacegroup": 227
},
{
"id": "mp-995",
"created_at": "2022-09-04T14:39:16.571421Z",
"structure_string": "Eu2 Ir4\n1.0\n0.000000 3.835749 3.835749\n3.835749 0.000000 3.835749\n3.835749 3.835749 0.000000\nEu Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Eu\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Eu",
"Ir"
],
"chemical_system": "Eu-Ir",
"density": 15.782860061867,
"density_atomic": 0.05315825464717885,
"volume": 112.87052292862337,
"volume_molar": 11.328702945516289,
"formula_full": "Eu2 Ir4",
"formula_reduced": "EuIr2",
"formula_anonymous": "AB2",
"energy": -58.95851711,
"energy_per_atom": -9.826419518333333,
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.95851711,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.267000Z",
"spacegroup": 227
},
{
"id": "mp-1444985",
"created_at": "2022-09-04T14:39:16.822603Z",
"structure_string": "Bi4 O8\n1.0\n0.000000 4.965523 4.965523\n4.965523 0.000000 4.965523\n4.965523 4.965523 0.000000\nBi O\n4 8\ndirect\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.936470 0.354510 0.354510 O\n0.354510 0.354510 0.354510 O\n0.313530 0.895490 0.895490 O\n0.895490 0.895490 0.313530 O\n0.895490 0.895490 0.895490 O\n0.895490 0.313530 0.895490 O\n0.354510 0.936470 0.354510 O\n0.354510 0.354510 0.936470 O\n",
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"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Bi-O",
"density": 6.536776825896987,
"density_atomic": 0.04900679001655932,
"volume": 244.86402794276506,
"volume_molar": 12.288380361099202,
"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -69.72460111,
"energy_per_atom": -5.810383425833333,
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"updated_at": "2021-11-28T01:34:38.360000Z",
"spacegroup": 227
}
]
}