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{
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{
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{
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{
"id": "mp-1187009",
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{
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"structure_string": "Eu4 Lu8 O16\n1.0\n3.348845 0.000000 0.000000\n0.000000 9.863877 0.000000\n0.000000 0.000000 11.757430\nEu Lu O\n4 8 16\ndirect\n0.750000 0.747749 0.649829 Eu\n0.250000 0.752251 0.149829 Eu\n0.750000 0.247749 0.850171 Eu\n0.250000 0.252251 0.350171 Eu\n0.750000 0.427592 0.111275 Lu\n0.250000 0.072408 0.611275 Lu\n0.750000 0.927592 0.388725 Lu\n0.250000 0.572408 0.888725 Lu\n0.750000 0.417805 0.610848 Lu\n0.250000 0.082195 0.110848 Lu\n0.750000 0.917805 0.889152 Lu\n0.250000 0.582195 0.389152 Lu\n0.750000 0.430486 0.421892 O\n0.250000 0.069514 0.921892 O\n0.750000 0.930486 0.078108 O\n0.250000 0.569514 0.578108 O\n0.750000 0.507266 0.783566 O\n0.250000 0.992734 0.283566 O\n0.750000 0.007266 0.716434 O\n0.250000 0.492734 0.216434 O\n0.750000 0.127354 0.484645 O\n0.250000 0.372646 0.984645 O\n0.750000 0.627354 0.015355 O\n0.250000 0.872646 0.515355 O\n0.750000 0.216739 0.174589 O\n0.250000 0.283261 0.674589 O\n0.750000 0.716739 0.325411 O\n0.250000 0.783261 0.825411 O\n",
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{
"id": "mp-725643",
"created_at": "2022-09-04T14:42:46.342607Z",
"structure_string": "Co2 Ag2 N12 O16\n1.0\n6.915340 0.000000 0.000000\n0.000000 6.915340 0.000000\n0.000000 0.000000 9.792630\nCo Ag N O\n2 2 12 16\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.703110 0.703110 0.500000 N\n0.296890 0.296890 0.500000 N\n0.203110 0.203110 0.000000 N\n0.796890 0.796890 0.000000 N\n0.703110 0.296890 0.500000 N\n0.296890 0.703110 0.500000 N\n0.203110 0.796890 0.000000 N\n0.796890 0.203110 0.000000 N\n0.500000 0.500000 0.692272 N\n0.000000 0.000000 0.807728 N\n0.500000 0.500000 0.307728 N\n0.000000 0.000000 0.192272 N\n0.720218 0.810919 0.600770 O\n0.279782 0.189081 0.600770 O\n0.220218 0.310919 0.899230 O\n0.779782 0.689081 0.899230 O\n0.720218 0.189081 0.399230 O\n0.279782 0.810919 0.399230 O\n0.220218 0.689081 0.100770 O\n0.779782 0.310919 0.100770 O\n0.810919 0.279782 0.600770 O\n0.189081 0.720218 0.600770 O\n0.310919 0.779782 0.899230 O\n0.689081 0.220218 0.899230 O\n0.189081 0.279782 0.399230 O\n0.810919 0.720218 0.399230 O\n0.689081 0.779782 0.100770 O\n0.310919 0.220218 0.100770 O\n",
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{
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{
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{
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{
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"energy_uncorrected": -20.99728642,
"band_gap": 0.0774000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9598064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.905000Z",
"spacegroup": 71
},
{
"id": "mp-562801",
"created_at": "2022-09-04T14:42:46.369730Z",
"structure_string": "Rb12 In4 Co4 Si18 O52\n1.0\n5.488755 -6.130009 0.000000\n5.488755 6.130009 0.000000\n0.000000 0.000000 21.156273\nRb In Co Si O\n12 4 4 18 52\ndirect\n0.011318 0.011318 0.000000 Rb\n0.217730 0.904851 0.366761 Rb\n0.708278 0.787727 0.664622 Rb\n0.511318 0.511318 0.500000 Rb\n0.717730 0.404851 0.133239 Rb\n0.208278 0.287727 0.835378 Rb\n0.404851 0.717730 0.866761 Rb\n0.904851 0.217730 0.633239 Rb\n0.787727 0.708278 0.335378 Rb\n0.673606 0.673606 0.000000 Rb\n0.287727 0.208278 0.164622 Rb\n0.173606 0.173606 0.500000 Rb\n0.271800 0.685417 0.089600 In\n0.185417 0.771800 0.589600 In\n0.771800 0.185417 0.410400 In\n0.685417 0.271800 0.910400 In\n0.941771 0.161579 0.270819 Co\n0.661579 0.441771 0.770819 Co\n0.441771 0.661579 0.229181 Co\n0.161579 0.941771 0.729181 Co\n0.357470 0.496276 0.677531 Si\n0.496276 0.357470 0.322469 Si\n0.135897 0.430083 0.359123 Si\n0.976908 0.514815 0.486595 Si\n0.514815 0.976908 0.513405 Si\n0.930083 0.635897 0.859123 Si\n0.430083 0.135897 0.640877 Si\n0.476908 0.014815 0.013405 Si\n0.068520 0.526009 0.222962 Si\n0.526009 0.068520 0.777038 Si\n0.635897 0.930083 0.140877 Si\n0.855542 0.855542 0.500000 Si\n0.014815 0.476908 0.986595 Si\n0.355542 0.355542 0.000000 Si\n0.026009 0.568520 0.722962 Si\n0.996276 0.857470 0.177531 Si\n0.568520 0.026009 0.277038 Si\n0.857470 0.996276 0.822469 Si\n0.030938 0.970349 0.239871 O\n0.842558 0.483136 0.711096 O\n0.829645 0.900703 0.138127 O\n0.880087 0.147473 0.871729 O\n0.556098 0.105802 0.699794 O\n0.565795 0.240834 0.815240 O\n0.087824 0.541643 0.549392 O\n0.446222 0.163553 0.298169 O\n0.541643 0.087824 0.450608 O\n0.101442 0.532530 0.423321 O\n0.371328 0.836282 0.012506 O\n0.041643 0.587824 0.049392 O\n0.032530 0.601442 0.923321 O\n0.105802 0.556098 0.300206 O\n0.161847 0.355648 0.976256 O\n0.400703 0.329645 0.638127 O\n0.056098 0.605802 0.800206 O\n0.336282 0.871328 0.512506 O\n0.663553 0.946222 0.798169 O\n0.017934 0.258715 0.355772 O\n0.517934 0.758715 0.144228 O\n0.396560 0.476158 0.059976 O\n0.532530 0.101442 0.576679 O\n0.758715 0.517934 0.855772 O\n0.258715 0.017934 0.644228 O\n0.601442 0.032530 0.076679 O\n0.163553 0.446222 0.701831 O\n0.483136 0.842558 0.288904 O\n0.836282 0.371328 0.987494 O\n0.329645 0.400703 0.361873 O\n0.661847 0.855648 0.523744 O\n0.740834 0.065795 0.315240 O\n0.065795 0.740834 0.684760 O\n0.240834 0.565795 0.184760 O\n0.605802 0.056098 0.199794 O\n0.342558 0.983136 0.788904 O\n0.470349 0.530938 0.739871 O\n0.900703 0.829645 0.861873 O\n0.970349 0.030938 0.760129 O\n0.380087 0.647473 0.628271 O\n0.147473 0.880087 0.128271 O\n0.530938 0.470349 0.260129 O\n0.855648 0.661847 0.476256 O\n0.355648 0.161847 0.023744 O\n0.946222 0.663553 0.201831 O\n0.871328 0.336282 0.487494 O\n0.587824 0.041643 0.950608 O\n0.896560 0.976158 0.440024 O\n0.647473 0.380087 0.371729 O\n0.476158 0.396560 0.940024 O\n0.983136 0.342558 0.211096 O\n0.976158 0.896560 0.559976 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Rb",
"In",
"Co",
"Si",
"O"
],
"chemical_system": "Co-In-O-Rb-Si",
"density": 3.566977600333296,
"density_atomic": 0.06321765664998724,
"volume": 1423.6528965047958,
"volume_molar": 9.526042373481769,
"formula_full": "Rb12 In4 Co4 Si18 O52",
"formula_reduced": "Rb6In2Co2Si9O26",
"formula_anonymous": "A2B2C6D9E26",
"energy": -651.38086072,
"energy_per_atom": -7.237565119111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.10486072,
"band_gap": 2.7696000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9384201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.134000Z",
"spacegroup": 41
}
]
}