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{
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{
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{
"id": "mp-674537",
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"structure_string": "Ba2 Bi6 O11\n1.0\n2.242337 3.328408 0.000000\n-2.242337 3.328408 0.000000\n0.000000 0.982710 23.702790\nBa Bi O\n2 6 11\ndirect\n0.798270 0.798270 0.564130 Ba\n0.201730 0.201730 0.435870 Ba\n0.218211 0.218211 0.178842 Bi\n0.735840 0.735840 0.062762 Bi\n0.235769 0.235769 0.685937 Bi\n0.264160 0.264160 0.937238 Bi\n0.781789 0.781789 0.821158 Bi\n0.764231 0.764231 0.314063 Bi\n0.618193 0.618193 0.151854 O\n0.500000 0.500000 0.000000 O\n0.939212 0.939212 0.236482 O\n0.146545 0.146545 0.088368 O\n0.853455 0.853455 0.911632 O\n0.381807 0.381807 0.848146 O\n0.060788 0.060788 0.763518 O\n0.632437 0.632437 0.670087 O\n0.162240 0.162240 0.576981 O\n0.837760 0.837760 0.423019 O\n0.367563 0.367563 0.329913 O\n",
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{
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"structure_string": "Sr1 Mg14 Bi1 O16\n1.0\n8.801160 0.000000 0.000000\n0.000000 8.991336 0.000000\n-0.000000 0.000000 4.534010\nSr Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244950 0.500000 Mg\n0.000000 0.755050 0.500000 Mg\n0.500000 0.248972 0.500000 Mg\n0.500000 0.751028 0.500000 Mg\n0.262033 0.000000 0.500000 Mg\n0.264236 0.500000 0.500000 Mg\n0.737967 0.000000 0.500000 Mg\n0.735764 0.500000 0.500000 Mg\n0.264185 0.246956 -0.000000 Mg\n0.264185 0.753044 0.000000 Mg\n0.735815 0.246956 -0.000000 Mg\n0.735815 0.753044 0.000000 Mg\n0.000000 0.500000 0.000000 Bi\n0.273114 0.000000 0.000000 O\n0.270895 0.500000 0.000000 O\n0.726886 0.000000 -0.000000 O\n0.729105 0.500000 -0.000000 O\n0.249611 0.250627 0.500000 O\n0.249611 0.749373 0.500000 O\n0.750389 0.250627 0.500000 O\n0.750389 0.749373 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.250762 -0.000000 O\n0.000000 0.749238 0.000000 O\n0.500000 0.251719 -0.000000 O\n0.500000 0.748281 0.000000 O\n",
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"formula_full": "Sr1 Mg14 Bi1 O16",
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"spacegroup": 47
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{
"id": "mp-865239",
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"structure_string": "U1 F3\n1.0\n-1.861421 1.861421 3.495087\n1.861421 -1.861421 3.495087\n1.861421 1.861421 -3.495087\nU F\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
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"spacegroup": 139
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{
"id": "mp-559492",
"created_at": "2022-09-04T14:47:13.881954Z",
"structure_string": "Tl1 Ni2 S2\n1.0\n-1.898217 1.898217 6.347946\n1.898217 -1.898217 6.347946\n1.898217 1.898217 -6.347946\nTl Ni S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.344697 0.344697 0.000000 S\n0.655303 0.655303 0.000000 S\n",
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{
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"structure_string": "Fe3 P2 O16\n1.0\n7.162997 5.499327 0.000000\n-7.162997 5.499327 0.000000\n0.000000 1.631843 4.126410\nFe P O\n3 2 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.604934 0.395066 0.000000 Fe\n0.395066 0.604934 0.000000 Fe\n0.324198 0.324198 0.692192 P\n0.675802 0.675802 0.307808 P\n0.178100 0.178100 0.737026 O\n0.821900 0.821900 0.262974 O\n0.403350 0.403350 0.314963 O\n0.596650 0.596650 0.685037 O\n0.267924 0.450278 0.826769 O\n0.450278 0.267924 0.826769 O\n0.732076 0.549722 0.173231 O\n0.549722 0.732076 0.173231 O\n0.943414 0.126264 0.348640 O\n0.126264 0.943414 0.348640 O\n0.056586 0.873736 0.651360 O\n0.873736 0.056586 0.651360 O\n0.214470 0.695164 0.148307 O\n0.695164 0.214470 0.148307 O\n0.785530 0.304836 0.851693 O\n0.304836 0.785530 0.851693 O\n",
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{
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{
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{
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"structure_string": "Ta6 Cl30\n1.0\n9.427028 9.899092 0.000000\n-9.427028 9.899092 0.000000\n0.000000 0.205685 6.462205\nTa Cl\n6 30\ndirect\n0.772974 0.560902 0.524086 Ta\n0.439098 0.227026 0.475914 Ta\n0.227026 0.439098 0.475914 Ta\n0.560902 0.772974 0.524086 Ta\n0.106047 0.893953 0.000000 Ta\n0.893953 0.106047 0.000000 Ta\n0.666655 0.476801 0.741140 Cl\n0.523199 0.333345 0.258860 Cl\n0.333345 0.523199 0.258860 Cl\n0.476801 0.666655 0.741140 Cl\n0.797139 0.433004 0.306174 Cl\n0.566996 0.202861 0.693826 Cl\n0.951509 0.951509 0.205438 Cl\n0.048491 0.048491 0.794562 Cl\n0.764826 0.128967 0.225331 Cl\n0.871033 0.235174 0.774669 Cl\n0.235174 0.871033 0.774669 Cl\n0.128967 0.764826 0.225331 Cl\n0.811099 0.000754 0.796773 Cl\n0.999246 0.188901 0.203227 Cl\n0.188901 0.999246 0.203227 Cl\n0.000754 0.811099 0.796773 Cl\n0.714308 0.714308 0.722479 Cl\n0.285692 0.285692 0.277521 Cl\n0.537151 0.900792 0.742269 Cl\n0.099208 0.462849 0.257731 Cl\n0.462849 0.099208 0.257731 Cl\n0.900792 0.537151 0.742269 Cl\n0.667326 0.856882 0.307008 Cl\n0.143118 0.332674 0.692992 Cl\n0.332674 0.143118 0.692992 Cl\n0.856882 0.667326 0.307008 Cl\n0.619498 0.619498 0.325772 Cl\n0.380502 0.380502 0.674228 Cl\n0.433004 0.797139 0.306174 Cl\n0.202861 0.566996 0.693826 Cl\n",
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{
"id": "mp-1180425",
"created_at": "2022-09-04T14:47:13.775421Z",
"structure_string": "Mg2 N2 Cl6 O12\n1.0\n2.423601 6.195961 0.000000\n-2.423601 6.195961 0.000000\n0.000000 2.575725 14.871204\nMg N Cl O\n2 2 6 12\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.630541 0.369459 0.750000 N\n0.369459 0.630541 0.250000 N\n0.500000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.713183 0.093371 0.709338 Cl\n0.906629 0.286817 0.790662 Cl\n0.286817 0.906629 0.290662 Cl\n0.093371 0.713183 0.209338 Cl\n0.360604 0.020042 0.616835 O\n0.979958 0.639396 0.883165 O\n0.639396 0.979958 0.383165 O\n0.020042 0.360604 0.116835 O\n0.191149 0.159538 0.554661 O\n0.840462 0.808851 0.945339 O\n0.808851 0.840462 0.445339 O\n0.159538 0.191149 0.054661 O\n0.040841 0.103950 0.370853 O\n0.896050 0.959159 0.129147 O\n0.959159 0.896051 0.629147 O\n0.103950 0.040841 0.870853 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-N-O",
"density": 1.7895749524233726,
"density_atomic": 0.049257997850836274,
"volume": 446.62797839694366,
"volume_molar": 12.225711605730154,
"formula_full": "Mg2 N2 Cl6 O12",
"formula_reduced": "MgN(ClO2)3",
"formula_anonymous": "ABC3D6",
"energy": -94.43936061000002,
"energy_per_atom": -4.292698209545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.50736061,
"band_gap": 0.5863999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.003409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.067000Z",
"spacegroup": 15
},
{
"id": "mp-770101",
"created_at": "2022-09-04T14:47:13.781106Z",
"structure_string": "Li5 Mn1 O5\n1.0\n-0.000287 3.923545 -0.000161\n-4.758611 1.961913 -0.010454\n-1.882200 0.000387 5.467526\nLi Mn O\n5 1 5\ndirect\n0.678091 0.643908 0.879971 Li\n0.690997 0.609569 0.346943 Li\n0.288443 0.414474 0.683395 Li\n0.309741 0.380494 0.151160 Li\n0.996995 0.011152 0.515048 Li\n0.991801 0.012090 0.015447 Mn\n0.135187 0.727523 0.842684 O\n0.491671 0.011874 0.015255 O\n0.145082 0.703422 0.328732 O\n0.836503 0.320158 0.701816 O\n0.850577 0.296515 0.187681 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.7574971443271776,
"density_atomic": 0.10767881810920582,
"volume": 102.15565320232255,
"volume_molar": 5.592688391037556,
"formula_full": "Li5 Mn1 O5",
"formula_reduced": "Li5MnO5",
"formula_anonymous": "AB5C5",
"energy": -65.30474149,
"energy_per_atom": -5.936794680909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.20174149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.687000Z",
"spacegroup": 12
}
]
}