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{
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{
"id": "mp-10498",
"created_at": "2022-09-04T14:40:51.416851Z",
"structure_string": "Pr2 Cu1 O4\n1.0\n-1.894025 1.894025 6.540541\n1.894025 -1.894025 6.540541\n1.894025 1.894025 -6.540541\nPr Cu O\n2 1 4\ndirect\n0.362168 0.362168 0.000000 Pr\n0.637832 0.637832 0.000000 Pr\n0.000000 0.000000 0.000000 Cu\n0.183858 0.183858 0.000000 O\n0.816142 0.816142 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-1113318",
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"structure_string": "Na2 Li1 Tb1 Cl6\n1.0\n0.000000 5.144767 5.144767\n5.144767 0.000000 5.144767\n5.144767 5.144767 0.000000\nNa Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.744915 0.255085 0.255085 Cl\n0.255085 0.255085 0.744915 Cl\n0.255085 0.744915 0.744915 Cl\n0.255085 0.744915 0.255085 Cl\n0.744915 0.255085 0.744915 Cl\n0.744915 0.744915 0.255085 Cl\n",
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"formula_full": "Na2 Li1 Tb1 Cl6",
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"updated_at": "2021-11-28T01:35:09.087000Z",
"spacegroup": 225
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{
"id": "mp-727990",
"created_at": "2022-09-04T14:40:51.627425Z",
"structure_string": "Ba4 P16 Pt4 O56\n1.0\n21.154975 0.000000 0.000000\n0.000000 8.320469 0.000000\n0.000000 0.139297 9.552081\nBa P Pt O\n4 16 4 56\ndirect\n0.412135 0.186710 0.513654 Ba\n0.912135 0.313290 0.486346 Ba\n0.587865 0.813290 0.486346 Ba\n0.087865 0.686710 0.513654 Ba\n0.628277 0.255097 0.222049 P\n0.128277 0.244903 0.777951 P\n0.371723 0.744903 0.777951 P\n0.871723 0.755097 0.222049 P\n0.565719 0.151600 0.736142 P\n0.065719 0.348400 0.263858 P\n0.434281 0.848400 0.263858 P\n0.934281 0.651600 0.736142 P\n0.374572 0.410316 0.873001 P\n0.874572 0.089684 0.126999 P\n0.625428 0.589684 0.126999 P\n0.125428 0.910316 0.873001 P\n0.414297 0.478523 0.238545 P\n0.914297 0.021477 0.761455 P\n0.585703 0.521477 0.761455 P\n0.085703 0.978523 0.238545 P\n0.454905 0.402577 0.024716 Pt\n0.954905 0.097423 0.975284 Pt\n0.545095 0.597423 0.975284 Pt\n0.045095 0.902577 0.024716 Pt\n0.652417 0.400631 0.124582 O\n0.152417 0.099369 0.875418 O\n0.347583 0.599369 0.875418 O\n0.847583 0.900631 0.124582 O\n0.557290 0.344490 0.736473 O\n0.057290 0.155510 0.263527 O\n0.442710 0.655510 0.263527 O\n0.942710 0.844490 0.736473 O\n0.591152 0.301185 0.344528 O\n0.091152 0.198815 0.655472 O\n0.408848 0.698815 0.655472 O\n0.908848 0.801185 0.344528 O\n0.648880 0.097731 0.172526 O\n0.148880 0.402269 0.827474 O\n0.351120 0.902269 0.827474 O\n0.851120 0.597731 0.172526 O\n0.594444 0.081586 0.862529 O\n0.094444 0.418414 0.137471 O\n0.405556 0.918414 0.137471 O\n0.905556 0.581586 0.862529 O\n0.506207 0.091903 0.666936 O\n0.006207 0.408097 0.333064 O\n0.493793 0.908097 0.333064 O\n0.993793 0.591903 0.666936 O\n0.384608 0.361831 0.724513 O\n0.884608 0.138169 0.275487 O\n0.615392 0.638169 0.275487 O\n0.115392 0.861831 0.724513 O\n0.340566 0.307340 0.978714 O\n0.840566 0.192660 0.021286 O\n0.659434 0.692660 0.021286 O\n0.159434 0.807340 0.978714 O\n0.345774 0.462012 0.264878 O\n0.845774 0.037988 0.735122 O\n0.654226 0.537988 0.735122 O\n0.154226 0.962012 0.264878 O\n0.460805 0.363438 0.309012 O\n0.960805 0.136562 0.690988 O\n0.539195 0.636562 0.690988 O\n0.039195 0.863438 0.309012 O\n0.282646 0.588388 0.535644 O\n0.782646 0.911612 0.464356 O\n0.717354 0.411612 0.464356 O\n0.217354 0.088388 0.535644 O\n0.247980 0.020507 0.629207 O\n0.747980 0.479493 0.370793 O\n0.752020 0.979493 0.370793 O\n0.252020 0.520507 0.629207 O\n0.322754 0.888800 0.389780 O\n0.822754 0.611200 0.610220 O\n0.677246 0.111200 0.610220 O\n0.177246 0.388800 0.389780 O\n0.385847 0.881569 0.409626 O\n0.885847 0.618431 0.590374 O\n0.614153 0.118431 0.590374 O\n0.114153 0.381569 0.409626 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 2.687507831151677,
"density_atomic": 0.04758079204292868,
"volume": 1681.3507418670508,
"volume_molar": 12.656663543067259,
"formula_full": "Ba4 P16 Pt4 O56",
"formula_reduced": "BaP4PtO14",
"formula_anonymous": "ABC4D14",
"energy": -516.04853926,
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"updated_at": "2021-11-28T01:35:09.472000Z",
"spacegroup": 14
},
{
"id": "mp-1110730",
"created_at": "2022-09-04T14:40:51.630114Z",
"structure_string": "Rb3 Nd1 Cl6\n1.0\n0.000000 5.852690 5.852690\n5.852690 0.000000 5.852690\n5.852690 5.852690 0.000000\nRb Nd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nd\n0.766771 0.233229 0.233229 Cl\n0.233229 0.233229 0.766771 Cl\n0.233229 0.766771 0.766771 Cl\n0.233229 0.766771 0.233229 Cl\n0.766771 0.233229 0.766771 Cl\n0.766771 0.766771 0.233229 Cl\n",
"nsites": 10,
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"elements": [
"Rb",
"Nd",
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],
"chemical_system": "Cl-Nd-Rb",
"density": 2.5402145262984686,
"density_atomic": 0.024940401470404983,
"volume": 400.9558551760402,
"volume_molar": 24.146125984162886,
"formula_full": "Rb3 Nd1 Cl6",
"formula_reduced": "Rb3NdCl6",
"formula_anonymous": "AB3C6",
"energy": -43.02344906,
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"updated_at": "2021-11-28T01:35:21.807000Z",
"spacegroup": 225
},
{
"id": "mp-1209909",
"created_at": "2022-09-04T14:40:51.641431Z",
"structure_string": "Nb1 N3 O8\n1.0\n-3.463139 3.463139 4.082674\n3.463139 -3.463139 4.082674\n3.463139 3.463139 -4.082674\nNb N O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.221224 0.221224 0.422530 O\n0.798695 0.798695 0.577470 O\n0.778776 0.201305 0.000000 O\n0.201305 0.778776 0.000000 O\n0.327966 0.327966 0.321056 O\n0.006910 0.006910 0.678944 O\n0.672034 0.993090 0.000000 O\n0.993090 0.672034 0.000000 O\n",
"nsites": 12,
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"elements": [
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"N",
"O"
],
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"density": 2.2291072037750426,
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"volume": 195.8594545640183,
"volume_molar": 9.829110038011189,
"formula_full": "Nb1 N3 O8",
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"formula_anonymous": "AB3C8",
"energy": -65.59744513999999,
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"spacegroup": 121
},
{
"id": "mp-865495",
"created_at": "2022-09-04T14:40:51.716605Z",
"structure_string": "V2 Cr1 Tc1\n1.0\n0.000000 2.973457 2.973457\n2.973457 0.000000 2.973457\n2.973457 2.973457 0.000000\nV Cr Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 V\n0.250000 0.250000 0.250000 V\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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"Cr",
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"density": 7.9547447260842175,
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"formula_full": "V2 Cr1 Tc1",
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{
"id": "mp-1192921",
"created_at": "2022-09-04T14:40:51.733462Z",
"structure_string": "Sn2 H14 C4 Se2 Cl2 O6\n1.0\n-7.129460 0.000000 0.000000\n1.867686 7.543935 0.000000\n-0.456596 -2.410618 -7.628655\nSn H C Se Cl O\n2 14 4 2 2 6\ndirect\n0.220392 0.922961 0.832416 Sn\n0.779608 0.077039 0.167584 Sn\n0.716376 0.513596 0.614520 H\n0.283624 0.486404 0.385480 H\n0.198271 0.718588 0.052346 H\n0.801729 0.281412 0.947654 H\n0.021701 0.603427 0.875920 H\n0.978299 0.396573 0.124080 H\n0.272929 0.597467 0.838912 H\n0.727071 0.402533 0.161088 H\n0.415888 0.204677 0.722189 H\n0.584112 0.795323 0.277811 H\n0.184292 0.246233 0.804106 H\n0.815708 0.753767 0.195894 H\n0.381122 0.290124 0.954941 H\n0.618878 0.709876 0.045059 H\n0.171771 0.678608 0.911100 C\n0.828229 0.321392 0.088900 C\n0.312990 0.203143 0.828805 C\n0.687010 0.796857 0.171195 C\n0.723275 0.833719 0.687087 Se\n0.276725 0.166281 0.312913 Se\n0.175180 0.767111 0.506024 Cl\n0.824820 0.232889 0.493976 Cl\n0.907289 0.926355 0.843310 O\n0.092711 0.073645 0.156690 O\n0.643362 0.595992 0.697590 O\n0.356638 0.404008 0.302410 O\n0.551511 0.920986 0.813009 O\n0.448489 0.079014 0.186991 O\n",
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"formula_full": "Sn2 H14 C4 Se2 Cl2 O6",
"formula_reduced": "SnH7C2SeClO3",
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{
"id": "mp-13254",
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"structure_string": "Ce1 Mg1 Zn2\n1.0\n0.000000 3.472762 3.472762\n3.472762 0.000000 3.472762\n3.472762 3.472762 0.000000\nCe Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"density": 5.852855006758692,
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"volume": 83.7635466653087,
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"formula_full": "Ce1 Mg1 Zn2",
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"energy": -11.1791076,
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"spacegroup": 225
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{
"id": "mp-1179704",
"created_at": "2022-09-04T14:40:51.743567Z",
"structure_string": "Sb8 Se12\n1.0\n3.964236 0.000000 0.000000\n0.000000 14.310917 0.000000\n0.000000 0.000000 13.050215\nSb Se\n8 12\ndirect\n0.750000 0.737052 0.106414 Sb\n0.750000 0.762948 0.606414 Sb\n0.250000 0.262948 0.893586 Sb\n0.250000 0.237052 0.393586 Sb\n0.750000 0.614846 0.345723 Sb\n0.250000 0.385154 0.654277 Sb\n0.250000 0.114846 0.154277 Sb\n0.750000 0.885154 0.845723 Sb\n0.750000 0.432159 0.785602 Se\n0.750000 0.707867 0.794688 Se\n0.250000 0.292133 0.205312 Se\n0.250000 0.567841 0.214398 Se\n0.750000 0.792133 0.294688 Se\n0.250000 0.207867 0.705312 Se\n0.750000 0.147198 0.959831 Se\n0.250000 0.932159 0.714398 Se\n0.750000 0.352802 0.459831 Se\n0.750000 0.067841 0.285602 Se\n0.250000 0.647198 0.540169 Se\n0.250000 0.852802 0.040169 Se\n",
"nsites": 20,
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"elements": [
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"density": 4.309902612140854,
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"volume": 740.3628707038349,
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"formula_full": "Sb8 Se12",
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"spacegroup": 62
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{
"id": "mp-1067833",
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"structure_string": "Sn1 I3\n1.0\n6.015188 0.000000 0.000000\n0.000000 6.015188 0.000000\n0.000000 0.000000 6.015188\nSn I\n1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.000000 I\n",
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{
"id": "mp-1021361",
"created_at": "2022-09-04T14:40:51.751849Z",
"structure_string": "Mg12 Ti2 Cd2\n1.0\n4.974379 0.000000 0.000000\n0.000000 6.345126 0.000000\n0.000000 0.000000 10.947935\nMg Ti Cd\n12 2 2\ndirect\n0.000000 0.252012 0.082226 Mg\n0.000000 0.747988 0.082226 Mg\n0.000000 0.500000 0.834727 Mg\n0.500000 0.244809 0.914747 Mg\n0.500000 0.755191 0.914747 Mg\n0.500000 0.500000 0.667037 Mg\n0.000000 0.752012 0.582226 Mg\n0.000000 0.247988 0.582226 Mg\n0.000000 0.000000 0.334727 Mg\n0.500000 0.744809 0.414747 Mg\n0.500000 0.255191 0.414747 Mg\n0.500000 0.000000 0.167037 Mg\n0.000000 0.500000 0.332579 Ti\n0.000000 0.000000 0.832579 Ti\n0.500000 0.500000 0.171710 Cd\n0.500000 0.000000 0.671710 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Cd"
],
"chemical_system": "Cd-Mg-Ti",
"density": 2.9419984583364798,
"density_atomic": 0.046302948862304655,
"volume": 345.5503459959035,
"volume_molar": 13.005955145337708,
"formula_full": "Mg12 Ti2 Cd2",
"formula_reduced": "Mg6TiCd",
"formula_anonymous": "ABC6",
"energy": -35.74971559,
"energy_per_atom": -2.234357224375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.74971559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.687000Z",
"spacegroup": 38
},
{
"id": "mp-1190514",
"created_at": "2022-09-04T14:40:51.772547Z",
"structure_string": "Sm2 Fe17 H3\n1.0\n4.756939 -4.322063 0.000000\n4.756939 4.322063 0.000000\n0.829995 0.000000 6.373367\nSm Fe H\n2 17 3\ndirect\n0.655585 0.655585 0.655585 Sm\n0.344415 0.344415 0.344415 Sm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.716119 0.283881 0.000000 Fe\n0.000000 0.716119 0.283881 Fe\n0.283881 0.000000 0.716119 Fe\n0.000000 0.283881 0.716119 Fe\n0.716119 0.000000 0.283881 Fe\n0.283881 0.716119 0.000000 Fe\n0.341206 0.341206 0.847633 Fe\n0.847633 0.341206 0.341206 Fe\n0.341206 0.847633 0.341206 Fe\n0.658794 0.658794 0.152367 Fe\n0.152367 0.658794 0.658794 Fe\n0.658794 0.152367 0.658794 Fe\n0.902462 0.902462 0.902462 Fe\n0.097538 0.097538 0.097538 Fe\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"H"
],
"chemical_system": "Fe-H-Sm",
"density": 7.939996040707035,
"density_atomic": 0.08394698105828514,
"volume": 262.0701748014643,
"volume_molar": 7.173743098419196,
"formula_full": "Sm2 Fe17 H3",
"formula_reduced": "Sm2Fe17H3",
"formula_anonymous": "A2B3C17",
"energy": -165.03142985,
"energy_per_atom": -7.501428629545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.49442985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.313824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.309000Z",
"spacegroup": 166
}
]
}