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{
"id": "mp-3334",
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{
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{
"id": "mp-558131",
"created_at": "2022-09-04T14:43:38.397241Z",
"structure_string": "Sm4 Tc4 O14\n1.0\n0.000000 5.229609 5.229609\n5.229609 0.000000 5.229609\n5.229609 5.229609 0.000000\nSm Tc O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.625000 Sm\n0.125000 0.625000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.125000 0.625000 0.125000 Tc\n0.625000 0.125000 0.125000 Tc\n0.125000 0.125000 0.625000 Tc\n0.125000 0.125000 0.125000 Tc\n0.209412 0.209412 0.790588 O\n0.209412 0.790588 0.209412 O\n0.790588 0.790588 0.209412 O\n0.040588 0.459412 0.040588 O\n0.459412 0.040588 0.040588 O\n0.209412 0.790588 0.790588 O\n0.750000 0.750000 0.750000 O\n0.790588 0.209412 0.209412 O\n0.040588 0.459412 0.459412 O\n0.500000 0.500000 0.500000 O\n0.459412 0.040588 0.459412 O\n0.040588 0.040588 0.459412 O\n0.459412 0.459412 0.040588 O\n0.790588 0.209412 0.790588 O\n",
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"formula_full": "Sm4 Tc4 O14",
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{
"id": "mp-35475",
"created_at": "2022-09-04T14:43:38.895156Z",
"structure_string": "Mn2 V4 O8\n1.0\n0.000000 4.350815 4.350815\n4.350815 0.000000 4.350815\n4.350815 4.350815 0.000000\nMn V O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.625000 0.625000 0.125000 V\n0.625000 0.625000 0.625000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.411589 0.862804 0.862804 O\n0.387196 0.838411 0.387196 O\n0.862804 0.411589 0.862804 O\n0.862804 0.862804 0.411589 O\n0.387196 0.387196 0.387196 O\n0.838411 0.387196 0.387196 O\n0.387196 0.387196 0.838411 O\n0.862804 0.862804 0.862804 O\n",
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"formula_full": "Mn2 V4 O8",
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{
"id": "mp-772562",
"created_at": "2022-09-04T14:43:39.322845Z",
"structure_string": "Nd4 V4 O14\n1.0\n0.000000 5.170943 5.170943\n5.170943 0.000000 5.170943\n5.170943 5.170943 0.000000\nNd V O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Nd\n0.625000 0.625000 0.625000 Nd\n0.625000 0.125000 0.625000 Nd\n0.125000 0.625000 0.625000 Nd\n0.125000 0.125000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.048200 0.451800 0.451800 O\n0.798200 0.798200 0.201800 O\n0.798200 0.201800 0.201800 O\n0.451800 0.048200 0.451800 O\n0.048200 0.451800 0.048200 O\n0.750000 0.750000 0.750000 O\n0.048200 0.048200 0.451800 O\n0.201800 0.798200 0.201800 O\n0.201800 0.201800 0.798200 O\n0.500000 0.500000 0.500000 O\n0.798200 0.201800 0.798200 O\n0.451800 0.048200 0.048200 O\n0.451800 0.451800 0.048200 O\n0.201800 0.798200 0.798200 O\n",
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"formula_full": "Nd4 V4 O14",
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{
"id": "mp-1194380",
"created_at": "2022-09-04T14:43:39.401550Z",
"structure_string": "Co12 Mo12 C4\n1.0\n0.000000 5.532914 5.532914\n5.532914 0.000000 5.532914\n5.532914 5.532914 0.000000\nCo Mo C\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.738956 0.420348 0.420348 Co\n0.420348 0.738956 0.420348 Co\n0.420348 0.420348 0.738956 Co\n0.420348 0.420348 0.420348 Co\n0.511044 0.829652 0.829652 Co\n0.829652 0.511044 0.829652 Co\n0.829652 0.829652 0.511044 Co\n0.829652 0.829652 0.829652 Co\n0.797705 0.797705 0.202295 Mo\n0.202295 0.202295 0.797705 Mo\n0.797705 0.202295 0.797705 Mo\n0.202295 0.797705 0.202295 Mo\n0.202295 0.797705 0.797705 Mo\n0.797705 0.202295 0.202295 Mo\n0.452295 0.452295 0.047705 Mo\n0.047705 0.047705 0.452295 Mo\n0.452295 0.047705 0.452295 Mo\n0.047705 0.452295 0.047705 Mo\n0.047705 0.452295 0.452295 Mo\n0.452295 0.047705 0.047705 Mo\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
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"formula_full": "Co12 Mo12 C4",
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{
"id": "mp-2295",
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"structure_string": "Ca2 Ni4\n1.0\n0.000000 3.587796 3.587796\n3.587796 0.000000 3.587796\n3.587796 3.587796 0.000000\nCa Ni\n2 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n",
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{
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"structure_string": "V4 Si2 O8\n1.0\n0.000000 4.181361 4.181361\n4.181361 0.000000 4.181361\n4.181361 4.181361 0.000000\nV Si O\n4 2 8\ndirect\n0.625000 0.125000 0.625000 V\n0.625000 0.625000 0.125000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n0.365099 0.365099 0.365099 O\n0.904704 0.365099 0.365099 O\n0.365099 0.904704 0.365099 O\n0.365099 0.365099 0.904704 O\n0.884901 0.345296 0.884901 O\n0.884901 0.884901 0.345296 O\n0.345296 0.884901 0.884901 O\n0.884901 0.884901 0.884901 O\n",
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{
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"created_at": "2022-09-04T14:43:41.217378Z",
"structure_string": "Yb4 Mn2 Se8\n1.0\n0.000000 5.737280 5.737280\n5.737280 0.000000 5.737280\n5.737280 5.737280 0.000000\nYb Mn Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Yb\n0.125000 0.125000 0.625000 Yb\n0.125000 0.625000 0.125000 Yb\n0.625000 0.125000 0.125000 Yb\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.390643 0.869786 0.869786 Se\n0.380214 0.380214 0.380214 Se\n0.859357 0.380214 0.380214 Se\n0.869786 0.869786 0.390643 Se\n0.869786 0.869786 0.869786 Se\n0.380214 0.859357 0.380214 Se\n0.380214 0.380214 0.859357 Se\n0.869786 0.390643 0.869786 Se\n",
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"volume": 377.70099792864875,
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"formula_full": "Yb4 Mn2 Se8",
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{
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"created_at": "2022-09-04T14:43:40.207830Z",
"structure_string": "Tb2 Cd40 Ni4\n1.0\n0.000000 7.879344 7.879344\n7.879344 0.000000 7.879344\n7.879344 7.879344 0.000000\nTb Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Tb\n0.568624 0.301371 0.301371 Cd\n0.301371 0.568624 0.828634 Cd\n0.301371 0.828634 0.568624 Cd\n0.828634 0.301371 0.301371 Cd\n0.301371 0.301371 0.568624 Cd\n0.568624 0.828634 0.301371 Cd\n0.828634 0.568624 0.301371 Cd\n0.301371 0.301371 0.828634 Cd\n0.301371 0.568624 0.301371 Cd\n0.828634 0.301371 0.568624 Cd\n0.568624 0.301371 0.828634 Cd\n0.301371 0.828634 0.301371 Cd\n0.681376 0.948629 0.948629 Cd\n0.948629 0.681376 0.421366 Cd\n0.948629 0.421366 0.681376 Cd\n0.421366 0.948629 0.948629 Cd\n0.948629 0.948629 0.681376 Cd\n0.681376 0.421366 0.948629 Cd\n0.421366 0.681376 0.948629 Cd\n0.948629 0.948629 0.421366 Cd\n0.948629 0.681376 0.948629 Cd\n0.421366 0.948629 0.681376 Cd\n0.681376 0.948629 0.421366 Cd\n0.948629 0.421366 0.948629 Cd\n0.861654 0.861654 0.138346 Cd\n0.138346 0.138346 0.861654 Cd\n0.861654 0.138346 0.861654 Cd\n0.138346 0.861654 0.138346 Cd\n0.138346 0.861654 0.861654 Cd\n0.861654 0.138346 0.138346 Cd\n0.388346 0.388346 0.111654 Cd\n0.111654 0.111654 0.388346 Cd\n0.388346 0.111654 0.388346 Cd\n0.111654 0.388346 0.111654 Cd\n0.111654 0.388346 0.388346 Cd\n0.388346 0.111654 0.111654 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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{
"id": "mp-1190626",
"created_at": "2022-09-04T14:43:40.624689Z",
"structure_string": "Hf16 Rh8\n1.0\n0.000000 6.175296 6.175296\n6.175296 0.000000 6.175296\n6.175296 6.175296 0.000000\nHf Rh\n16 8\ndirect\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.814145 0.814145 0.185855 Hf\n0.185855 0.185855 0.814145 Hf\n0.814145 0.185855 0.814145 Hf\n0.185855 0.814145 0.185855 Hf\n0.185855 0.814145 0.814145 Hf\n0.814145 0.185855 0.185855 Hf\n0.435855 0.435855 0.064145 Hf\n0.064145 0.064145 0.435855 Hf\n0.435855 0.064145 0.435855 Hf\n0.064145 0.435855 0.064145 Hf\n0.064145 0.435855 0.435855 Hf\n0.435855 0.064145 0.064145 Hf\n0.790212 0.403263 0.403263 Rh\n0.403263 0.790212 0.403263 Rh\n0.403263 0.403263 0.790212 Rh\n0.403263 0.403263 0.403263 Rh\n0.459788 0.846737 0.846737 Rh\n0.846737 0.459788 0.846737 Rh\n0.846737 0.846737 0.459788 Rh\n0.846737 0.846737 0.846737 Rh\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Hf",
"Rh"
],
"chemical_system": "Hf-Rh",
"density": 12.971358640413262,
"density_atomic": 0.05095747589867862,
"volume": 470.98094198622476,
"volume_molar": 11.8179730329935,
"formula_full": "Hf16 Rh8",
"formula_reduced": "Hf2Rh",
"formula_anonymous": "AB2",
"energy": -232.96665862,
"energy_per_atom": -9.706944109166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.96665862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.291000Z",
"spacegroup": 227
},
{
"id": "mp-755731",
"created_at": "2022-09-04T14:43:40.772286Z",
"structure_string": "Ta4 Pb4 O14\n1.0\n0.000000 5.414448 5.414448\n5.414448 0.000000 5.414448\n5.414448 5.414448 0.000000\nTa Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.625000 0.125000 0.125000 Ta\n0.125000 0.125000 0.125000 Ta\n0.625000 0.625000 0.625000 Pb\n0.125000 0.625000 0.625000 Pb\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.750000 0.750000 0.750000 O\n0.184330 0.815670 0.815670 O\n0.184330 0.815670 0.184330 O\n0.815670 0.184330 0.815670 O\n0.184330 0.184330 0.815670 O\n0.815670 0.815670 0.184330 O\n0.434330 0.065670 0.065670 O\n0.815670 0.184330 0.184330 O\n0.065670 0.434330 0.065670 O\n0.065670 0.065670 0.434330 O\n0.434330 0.434330 0.065670 O\n0.434330 0.065670 0.434330 O\n0.065670 0.434330 0.434330 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ta",
"density": 9.292703314862601,
"density_atomic": 0.06929950360509615,
"volume": 317.4625914402966,
"volume_molar": 8.690020053126533,
"formula_full": "Ta4 Pb4 O14",
"formula_reduced": "Ta2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy": -190.91841943,
"energy_per_atom": -8.678109974090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.30041943,
"band_gap": 1.6231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.793000Z",
"spacegroup": 227
}
]
}