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{
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{
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{
"id": "mp-560653",
"created_at": "2022-09-04T14:46:03.860218Z",
"structure_string": "Rb2 Na2 Li12 Si4 O16\n1.0\n3.181426 7.936938 0.000000\n-3.181426 7.936938 0.000000\n0.000000 0.078912 7.886224\nRb Na Li Si O\n2 2 12 4 16\ndirect\n0.755386 0.755386 0.468942 Rb\n0.244614 0.244614 0.531058 Rb\n0.251921 0.748079 0.000000 Na\n0.748079 0.251921 0.000000 Na\n0.359466 0.359466 0.866002 Li\n0.323534 0.815291 0.373509 Li\n0.555129 0.070866 0.133728 Li\n0.070866 0.555129 0.133728 Li\n0.929134 0.444871 0.866272 Li\n0.444871 0.929134 0.866272 Li\n0.066800 0.066800 0.717406 Li\n0.184709 0.676466 0.626491 Li\n0.640534 0.640534 0.133998 Li\n0.815291 0.323534 0.373509 Li\n0.676466 0.184709 0.626491 Li\n0.933200 0.933200 0.282594 Li\n0.146033 0.146033 0.140447 Si\n0.853967 0.853967 0.859553 Si\n0.570728 0.570728 0.708338 Si\n0.429272 0.429272 0.291662 Si\n0.975981 0.414333 0.195464 O\n0.818102 0.380294 0.609376 O\n0.585667 0.024019 0.804536 O\n0.130429 0.130429 0.932710 O\n0.380294 0.818102 0.609376 O\n0.052971 0.052971 0.238881 O\n0.467787 0.467787 0.744103 O\n0.383531 0.383531 0.103136 O\n0.414333 0.975981 0.195464 O\n0.532213 0.532213 0.255897 O\n0.619706 0.181898 0.390624 O\n0.181898 0.619706 0.390624 O\n0.869571 0.869571 0.067290 O\n0.947029 0.947029 0.761119 O\n0.616469 0.616469 0.896864 O\n0.024019 0.585667 0.804536 O\n",
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{
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"created_at": "2022-09-04T14:46:07.223686Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n1.620805 6.669091 0.000000\n-1.620805 6.669091 0.000000\n0.000000 5.149658 9.447210\nMg Sn O\n2 4 8\ndirect\n0.696923 0.696923 0.761069 Mg\n0.303077 0.303077 0.238931 Mg\n0.361712 0.361712 0.875134 Sn\n0.900429 0.900429 0.416082 Sn\n0.099571 0.099571 0.583918 Sn\n0.638288 0.638288 0.124866 Sn\n0.152760 0.152760 0.234457 O\n0.535613 0.535613 0.768421 O\n0.464387 0.464387 0.231579 O\n0.847240 0.847240 0.765543 O\n0.828740 0.828740 0.028635 O\n0.230748 0.230748 0.637378 O\n0.171260 0.171260 0.971365 O\n0.769252 0.769252 0.362622 O\n",
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{
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"structure_string": "Zn1 Cd1 Se1 S1\n1.0\n-2.053783 -3.557207 -0.000004\n-4.107565 0.000000 0.000000\n0.000000 -0.000012 -6.827649\nZn Cd Se S\n1 1 1 1\ndirect\n0.333339 0.333331 0.010497 Zn\n0.666660 0.666670 0.483030 Cd\n0.333335 0.333332 0.646435 Se\n0.666667 0.666667 0.108038 S\n",
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{
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{
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{
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{
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"structure_string": "Tb10 Si6 C2\n1.0\n4.245840 -7.354011 0.000000\n4.245840 7.354011 0.000000\n0.000000 0.000000 6.477868\nTb Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.776482 0.776482 0.750000 Tb\n0.223518 0.000000 0.750000 Tb\n0.000000 0.223518 0.750000 Tb\n0.223518 0.223518 0.250000 Tb\n0.776482 0.000000 0.250000 Tb\n0.000000 0.776482 0.250000 Tb\n0.410139 0.410139 0.750000 Si\n0.589861 0.000000 0.750000 Si\n0.000000 0.589861 0.750000 Si\n0.589861 0.589861 0.250000 Si\n0.410139 0.000000 0.250000 Si\n0.000000 0.410139 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Li4 Rh4 O8\n1.0\n0.000000 4.304832 4.304832\n4.304832 0.000000 4.304832\n4.304832 4.304832 0.000000\nLi Rh O\n4 4 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.625000 0.125000 0.625000 Rh\n0.397776 0.867408 0.867408 O\n0.382592 0.852224 0.382592 O\n0.867408 0.867408 0.867408 O\n0.867408 0.867408 0.397776 O\n0.867408 0.397776 0.867408 O\n0.382592 0.382592 0.852224 O\n0.852224 0.382592 0.382592 O\n0.382592 0.382592 0.382592 O\n",
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"volume_molar": 6.005228506960227,
"formula_full": "Li4 Rh4 O8",
"formula_reduced": "LiRhO2",
"formula_anonymous": "ABC2",
"energy": -101.4107297,
"energy_per_atom": -6.33817060625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.9147297,
"band_gap": 1.3834999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.64e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.459000Z",
"spacegroup": 227
},
{
"id": "mp-1226840",
"created_at": "2022-09-04T14:46:07.266975Z",
"structure_string": "Cd2 In4 Se2 S6\n1.0\n-3.939239 3.967668 5.590438\n3.939239 -3.967668 5.590438\n3.939239 3.967668 -5.590438\nCd In Se S\n2 4 2 6\ndirect\n0.616429 0.116429 0.500000 Cd\n0.876548 0.876548 0.000000 Cd\n0.253259 0.503517 0.749742 In\n0.753775 0.503517 0.250258 In\n0.250125 0.506227 0.256102 In\n0.250125 0.994023 0.743898 In\n0.492214 0.258655 0.233560 Se\n0.025095 0.258655 0.766440 Se\n0.489812 0.261178 0.771366 S\n0.489812 0.718447 0.228634 S\n0.009705 0.740728 0.268977 S\n0.471751 0.740728 0.731023 S\n0.010674 0.739766 0.729092 S\n0.010674 0.281582 0.270908 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cd",
"In",
"Se",
"S"
],
"chemical_system": "Cd-In-S-Se",
"density": 4.9145731800765535,
"density_atomic": 0.040056643309922944,
"volume": 349.50507189732195,
"volume_molar": 15.034062423568521,
"formula_full": "Cd2 In4 Se2 S6",
"formula_reduced": "CdIn2SeS3",
"formula_anonymous": "ABC2D3",
"energy": -56.56430506,
"energy_per_atom": -4.040307504285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.60230506,
"band_gap": 1.2832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.057000Z",
"spacegroup": 44
}
]
}