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{
"id": "mp-543019",
"created_at": "2022-09-04T14:48:05.849267Z",
"structure_string": "Gd2 Ni4\n1.0\n0.000000 3.599856 3.599856\n3.599856 0.000000 3.599856\n3.599856 3.599856 0.000000\nGd Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Gd\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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{
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"structure_string": "Ta4 O14\n1.0\n0.000000 5.335518 5.335518\n5.335518 0.000000 5.335518\n5.335518 5.335518 0.000000\nTa O\n4 14\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.315930 0.315930 0.684070 O\n0.684070 0.684070 0.315930 O\n0.315930 0.684070 0.315930 O\n0.684070 0.315930 0.684070 O\n0.684070 0.315930 0.315930 O\n0.315930 0.684070 0.684070 O\n0.934070 0.934070 0.565930 O\n0.565930 0.565930 0.934070 O\n0.934070 0.565930 0.934070 O\n0.565930 0.934070 0.565930 O\n0.565930 0.934070 0.934070 O\n0.934070 0.565930 0.565930 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
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"formula_full": "Ta4 O14",
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{
"id": "mp-1202410",
"created_at": "2022-09-04T14:48:04.505711Z",
"structure_string": "U2 Zn40 Os4\n1.0\n0.000000 7.159197 7.159197\n7.159197 0.000000 7.159197\n7.159197 7.159197 0.000000\nU Zn Os\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.862256 0.862256 0.137744 Zn\n0.137744 0.137744 0.862256 Zn\n0.862256 0.137744 0.862256 Zn\n0.137744 0.862256 0.137744 Zn\n0.137744 0.862256 0.862256 Zn\n0.862256 0.137744 0.137744 Zn\n0.387744 0.387744 0.112256 Zn\n0.112256 0.112256 0.387744 Zn\n0.387744 0.112256 0.387744 Zn\n0.112256 0.387744 0.112256 Zn\n0.112256 0.387744 0.387744 Zn\n0.387744 0.112256 0.112256 Zn\n0.568126 0.301702 0.301702 Zn\n0.301702 0.568126 0.828471 Zn\n0.301702 0.828471 0.568126 Zn\n0.828471 0.301702 0.301702 Zn\n0.301702 0.301702 0.568126 Zn\n0.568126 0.828471 0.301702 Zn\n0.828471 0.568126 0.301702 Zn\n0.301702 0.301702 0.828471 Zn\n0.301702 0.568126 0.301702 Zn\n0.828471 0.301702 0.568126 Zn\n0.568126 0.301702 0.828471 Zn\n0.301702 0.828471 0.301702 Zn\n0.681874 0.948298 0.948298 Zn\n0.948298 0.681874 0.421529 Zn\n0.948298 0.421529 0.681874 Zn\n0.421529 0.948298 0.948298 Zn\n0.948298 0.948298 0.681874 Zn\n0.681874 0.421529 0.948298 Zn\n0.421529 0.681874 0.948298 Zn\n0.948298 0.948298 0.421529 Zn\n0.948298 0.681874 0.948298 Zn\n0.421529 0.948298 0.681874 Zn\n0.681874 0.948298 0.421529 Zn\n0.948298 0.421529 0.948298 Zn\n0.625000 0.125000 0.125000 Os\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n0.125000 0.125000 0.125000 Os\n",
"nsites": 46,
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"elements": [
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"density": 8.718931137122503,
"density_atomic": 0.06268085282285507,
"volume": 733.876422039159,
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"formula_full": "U2 Zn40 Os4",
"formula_reduced": "U(Zn10Os)2",
"formula_anonymous": "AB2C20",
"energy": -121.29013295,
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"updated_at": "2021-11-28T01:38:21.906000Z",
"spacegroup": 227
},
{
"id": "mp-1036",
"created_at": "2022-09-04T14:48:03.646378Z",
"structure_string": "Np2 Ru4\n1.0\n0.000000 3.698628 3.698628\n3.698628 0.000000 3.698628\n3.698628 3.698628 0.000000\nNp Ru\n2 4\ndirect\n0.500000 0.500000 0.500000 Np\n0.750000 0.750000 0.750000 Np\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n",
"nsites": 6,
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"density": 14.41219520187546,
"density_atomic": 0.05929243625924593,
"volume": 101.19334570375953,
"volume_molar": 10.15667619672302,
"formula_full": "Np2 Ru4",
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"formula_anonymous": "AB2",
"energy": -62.02369729,
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"updated_at": "2021-11-28T01:38:15.879000Z",
"spacegroup": 227
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{
"id": "mp-1210248",
"created_at": "2022-09-04T14:48:03.276497Z",
"structure_string": "Nd4 Pd2 O8\n1.0\n0.000000 4.964430 4.964430\n4.964430 0.000000 4.964430\n4.964430 4.964430 0.000000\nNd Pd O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.125000 0.125000 Nd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.884308 0.884308 0.884308 O\n0.884308 0.884308 0.347076 O\n0.902924 0.365692 0.365692 O\n0.365692 0.365692 0.365692 O\n0.365692 0.902924 0.365692 O\n0.365692 0.365692 0.902924 O\n0.347076 0.884308 0.884308 O\n0.884308 0.347076 0.884308 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Nd-O-Pd",
"density": 6.228170529615941,
"density_atomic": 0.057212360413898704,
"volume": 244.70236673890062,
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"formula_full": "Nd4 Pd2 O8",
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"formula_anonymous": "AB2C4",
"energy": -103.60648925,
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"updated_at": "2021-11-28T01:38:14.830000Z",
"spacegroup": 227
},
{
"id": "mp-1192216",
"created_at": "2022-09-04T14:48:03.254551Z",
"structure_string": "Ti16 Fe8\n1.0\n0.000000 5.610261 5.610261\n5.610261 0.000000 5.610261\n5.610261 5.610261 0.000000\nTi Fe\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.810252 0.810252 0.189748 Ti\n0.189748 0.189748 0.810252 Ti\n0.810252 0.189748 0.810252 Ti\n0.189748 0.810252 0.189748 Ti\n0.189748 0.810252 0.810252 Ti\n0.810252 0.189748 0.189748 Ti\n0.439748 0.439748 0.060252 Ti\n0.060252 0.060252 0.439748 Ti\n0.439748 0.060252 0.439748 Ti\n0.060252 0.439748 0.060252 Ti\n0.060252 0.439748 0.439748 Ti\n0.439748 0.060252 0.060252 Ti\n0.763942 0.412019 0.412019 Fe\n0.412019 0.763942 0.412019 Fe\n0.412019 0.412019 0.763942 Fe\n0.412019 0.412019 0.412019 Fe\n0.486058 0.837981 0.837981 Fe\n0.837981 0.486058 0.837981 Fe\n0.837981 0.837981 0.486058 Fe\n0.837981 0.837981 0.837981 Fe\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Fe-Ti",
"density": 5.701628656987709,
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"volume": 353.1662496015885,
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"formula_full": "Ti16 Fe8",
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"energy": -199.24492817000004,
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"updated_at": "2021-11-28T01:38:15.246000Z",
"spacegroup": 227
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{
"id": "mp-23253",
"created_at": "2022-09-04T14:48:00.855555Z",
"structure_string": "Rb2 Bi4\n1.0\n0.000000 4.855587 4.855587\n4.855587 0.000000 4.855587\n4.855587 4.855587 0.000000\nRb Bi\n2 4\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.125000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n",
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"elements": [
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"volume": 228.95767993774948,
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"formula_full": "Rb2 Bi4",
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{
"id": "mp-568430",
"created_at": "2022-09-04T14:48:00.760751Z",
"structure_string": "Ba2 Rh4\n1.0\n0.000000 3.985475 3.985475\n3.985475 0.000000 3.985475\n3.985475 3.985475 0.000000\nBa Rh\n2 4\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\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",
"nsites": 6,
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"density": 9.000728160618818,
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"volume": 126.6106572861581,
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"formula_full": "Ba2 Rh4",
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{
"id": "mp-1208620",
"created_at": "2022-09-04T14:47:59.904459Z",
"structure_string": "Zn24 Si2 Ni8\n1.0\n-15.996837 -15.996837 0.000000\n-15.996837 -0.000000 -15.996837\n0.000000 -15.996837 -15.996837\nZn Si Ni\n24 2 8\ndirect\n0.560286 0.560286 0.189989 Zn\n0.689440 0.189989 0.560286 Zn\n0.189989 0.689440 0.560286 Zn\n0.560286 0.189989 0.560286 Zn\n0.060560 0.189714 0.560011 Zn\n0.189714 0.189714 0.560011 Zn\n0.560286 0.560286 0.689440 Zn\n0.189989 0.560286 0.689440 Zn\n0.189714 0.560011 0.189714 Zn\n0.060560 0.560011 0.189714 Zn\n0.689440 0.560286 0.189989 Zn\n0.189714 0.060560 0.189714 Zn\n0.560011 0.060560 0.189714 Zn\n0.560286 0.689440 0.560286 Zn\n0.560011 0.189714 0.060560 Zn\n0.189714 0.189714 0.060560 Zn\n0.189989 0.560286 0.560286 Zn\n0.560286 0.189989 0.689440 Zn\n0.689440 0.560286 0.560286 Zn\n0.560286 0.689440 0.189989 Zn\n0.189714 0.560011 0.060560 Zn\n0.560011 0.189714 0.189714 Zn\n0.189714 0.060560 0.560011 Zn\n0.060560 0.189714 0.189714 Zn\n-0.000000 -0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Si\n0.787865 0.787865 0.787865 Ni\n0.636404 0.787865 0.787865 Ni\n0.787865 0.636404 0.787865 Ni\n0.113596 0.962135 0.962135 Ni\n0.962135 0.962135 0.962135 Ni\n0.787865 0.787865 0.636404 Ni\n0.962135 0.113596 0.962135 Ni\n0.962135 0.962135 0.113596 Ni\n",
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"volume": 8187.142592375334,
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"formula_full": "Zn24 Si2 Ni8",
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"formula_anonymous": "AB4C12",
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"spacegroup": 227
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{
"id": "mp-1191460",
"created_at": "2022-09-04T14:47:59.839560Z",
"structure_string": "Hf12 Mn12\n1.0\n-5.813748 -5.813748 0.000000\n-5.813748 0.000000 -5.813748\n0.000000 -5.813748 -5.813748\nHf Mn\n12 12\ndirect\n0.427256 0.822744 0.822744 Hf\n0.822744 0.427256 0.427256 Hf\n0.822744 0.427256 0.822744 Hf\n0.427256 0.822744 0.427256 Hf\n0.822744 0.822744 0.427256 Hf\n0.427256 0.427256 0.822744 Hf\n0.572744 0.177256 0.177256 Hf\n0.177256 0.572744 0.572744 Hf\n0.177256 0.572744 0.177256 Hf\n0.572744 0.177256 0.572744 Hf\n0.177256 0.177256 0.572744 Hf\n0.572744 0.572744 0.177256 Hf\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.202212 0.202212 0.893363 Mn\n0.202212 0.893363 0.202212 Mn\n0.893363 0.202212 0.202212 Mn\n0.202212 0.202212 0.202212 Mn\n0.797788 0.797788 0.106637 Mn\n0.797788 0.106637 0.797788 Mn\n0.106637 0.797788 0.797788 Mn\n0.797788 0.797788 0.797788 Mn\n",
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{
"id": "mp-753489",
"created_at": "2022-09-04T14:47:59.702093Z",
"structure_string": "Zn2 Co4 O8\n1.0\n0.000000 4.219875 4.219875\n4.219875 0.000000 4.219875\n4.219875 4.219875 0.000000\nZn Co O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.364830 0.905509 0.364830 O\n0.364830 0.364830 0.364830 O\n0.905509 0.364830 0.364830 O\n0.885170 0.885170 0.344491 O\n0.344491 0.885170 0.885170 O\n0.885170 0.885170 0.885170 O\n0.364830 0.364830 0.905509 O\n0.885170 0.344491 0.885170 O\n",
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"density_atomic": 0.09315352213529003,
"volume": 150.2895400956211,
"volume_molar": 6.464748322939245,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.38608974,
"energy_per_atom": -6.456149267142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33808974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.230000Z",
"spacegroup": 227
},
{
"id": "mp-540866",
"created_at": "2022-09-04T14:47:59.638281Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n0.000000 7.113369 7.113369\n7.113369 0.000000 7.113369\n7.113369 7.113369 0.000000\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.972836 0.972836 0.527164 Na\n0.722836 0.277164 0.277164 Na\n0.277164 0.722836 0.722836 Na\n0.722836 0.722836 0.277164 Na\n0.722836 0.277164 0.722836 Na\n0.277164 0.722836 0.277164 Na\n0.527164 0.972836 0.527164 Na\n0.527164 0.972836 0.972836 Na\n0.972836 0.527164 0.527164 Na\n0.972836 0.527164 0.972836 Na\n0.277164 0.277164 0.722836 Na\n0.527164 0.527164 0.972836 Na\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.343771 0.968687 0.343771 C\n0.906229 0.906229 0.281313 C\n0.281313 0.906229 0.906229 C\n0.906229 0.906229 0.906229 C\n0.968687 0.343771 0.343771 C\n0.343771 0.343771 0.343771 C\n0.343771 0.343771 0.968687 C\n0.906229 0.281313 0.906229 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.689077 0.932770 0.689077 O\n0.560923 0.560923 0.317230 O\n0.317230 0.560923 0.560923 O\n0.560923 0.560923 0.560923 O\n0.932770 0.689077 0.689077 O\n0.689077 0.689077 0.689077 O\n0.689077 0.689077 0.932770 O\n0.560923 0.317230 0.560923 O\n0.270223 0.966470 0.493085 O\n0.979777 0.979777 0.283530 O\n0.283530 0.756915 0.979777 O\n0.979777 0.756915 0.979777 O\n0.756915 0.979777 0.283530 O\n0.756915 0.979777 0.979777 O\n0.283530 0.979777 0.979777 O\n0.493085 0.966470 0.270223 O\n0.270223 0.966470 0.270223 O\n0.966470 0.270223 0.493085 O\n0.270223 0.270223 0.493085 O\n0.966470 0.493085 0.270223 O\n0.493085 0.270223 0.966470 O\n0.270223 0.270223 0.966470 O\n0.270223 0.493085 0.270223 O\n0.283530 0.979777 0.756915 O\n0.979777 0.979777 0.756915 O\n0.979777 0.756915 0.283530 O\n0.979777 0.283530 0.756915 O\n0.756915 0.283530 0.979777 O\n0.979777 0.283530 0.979777 O\n0.493085 0.270223 0.270223 O\n0.966470 0.270223 0.270223 O\n0.270223 0.493085 0.966470 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Mg",
"C",
"S",
"O"
],
"chemical_system": "C-Mg-Na-O-S",
"density": 2.4111897698825144,
"density_atomic": 0.0805697440638719,
"volume": 719.8732064237455,
"volume_molar": 7.4744444455798815,
"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -392.15541622,
"energy_per_atom": -6.761300279655172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.17141622,
"band_gap": 3.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0098599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.101000Z",
"spacegroup": 227
}
]
}