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{
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{
"id": "mp-1033527",
"created_at": "2022-09-04T14:40:08.266094Z",
"structure_string": "Ba1 Sr1 Mg6 O8\n1.0\n9.094247 -0.000000 0.000000\n-0.000000 4.809357 0.000000\n0.000000 0.000000 4.809357\nBa Sr Mg O\n1 1 6 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.278347 -0.000000 0.500000 Mg\n0.721653 0.000000 0.500000 Mg\n0.278347 0.500000 0.000000 Mg\n0.721653 0.500000 -0.000000 Mg\n0.276892 -0.000000 0.000000 O\n0.723108 0.000000 -0.000000 O\n0.284606 0.500000 0.500000 O\n0.715394 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"spacegroup": 123
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{
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"structure_string": "Ti2 Ni2\n1.0\n3.821946 0.000000 0.000000\n0.000000 3.821946 0.000000\n0.000000 0.000000 3.636250\nTi Ni\n2 2\ndirect\n0.000000 0.500000 0.480801 Ti\n0.500000 0.000000 0.519199 Ti\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "mp-705381",
"created_at": "2022-09-04T14:40:08.288001Z",
"structure_string": "Li4 Fe12 P16 O60\n1.0\n10.811822 0.000000 0.000000\n0.000000 6.441771 0.000000\n0.000000 0.365597 17.451990\nLi Fe P O\n4 12 16 60\ndirect\n0.805314 0.829791 0.006407 Li\n0.593198 0.405878 0.419541 Li\n0.406802 0.405878 0.919541 Li\n0.194686 0.829791 0.506407 Li\n0.257771 0.605383 0.158690 Fe\n0.508720 0.809900 0.751621 Fe\n0.239445 0.081392 0.364979 Fe\n0.760555 0.081392 0.864979 Fe\n0.491280 0.809900 0.251621 Fe\n0.774768 0.087163 0.355106 Fe\n0.742229 0.605383 0.658690 Fe\n0.991641 0.314148 0.245876 Fe\n0.256865 0.581541 0.634955 Fe\n0.743135 0.581541 0.134955 Fe\n0.225232 0.087163 0.855106 Fe\n0.008359 0.314148 0.745876 Fe\n0.486345 0.653712 0.054279 P\n0.011006 0.467490 0.073498 P\n0.226378 0.580366 0.321511 P\n0.988994 0.467490 0.573498 P\n0.513655 0.653712 0.554279 P\n0.754093 0.591846 0.295673 P\n0.746736 0.096076 0.704207 P\n0.253264 0.096076 0.204207 P\n0.018651 0.169455 0.940248 P\n0.508681 0.946868 0.424076 P\n0.726529 0.083181 0.180445 P\n0.981349 0.169455 0.440248 P\n0.491319 0.946868 0.924076 P\n0.773622 0.580366 0.821511 P\n0.273471 0.083181 0.680445 P\n0.245907 0.591846 0.795673 P\n0.642271 0.043546 0.765855 O\n0.875193 0.601609 0.584258 O\n0.640519 0.617764 0.238397 O\n0.238787 0.902585 0.628568 O\n0.768792 0.912480 0.652905 O\n0.509521 0.767518 0.366926 O\n0.133356 0.035087 0.954570 O\n0.412137 0.482113 0.020317 O\n0.490479 0.767518 0.866926 O\n0.140236 0.546151 0.736517 O\n0.970919 0.369865 0.490967 O\n0.753216 0.385133 0.871451 O\n0.120153 0.551211 0.260780 O\n0.206293 0.768972 0.372317 O\n0.246784 0.385133 0.371451 O\n0.442310 0.697834 0.137633 O\n0.761213 0.902585 0.128568 O\n0.793707 0.768972 0.872317 O\n0.659649 0.616587 0.765714 O\n0.860661 0.119721 0.761556 O\n0.618867 0.046801 0.933052 O\n0.831916 0.116214 0.243202 O\n0.139339 0.119721 0.261556 O\n0.000249 0.293803 0.634536 O\n0.866644 0.035087 0.454570 O\n0.547733 0.867310 0.507481 O\n0.359481 0.617764 0.738397 O\n0.879847 0.551211 0.760780 O\n0.892184 0.068349 0.952606 O\n0.452267 0.867310 0.007481 O\n0.231208 0.912480 0.152905 O\n0.393077 0.109142 0.902202 O\n0.587863 0.482113 0.520317 O\n0.269065 0.406623 0.849998 O\n0.221715 0.787775 0.840515 O\n0.357729 0.043546 0.265855 O\n0.720703 0.299236 0.661071 O\n0.606923 0.109142 0.402202 O\n0.109500 0.593792 0.566061 O\n0.124807 0.601609 0.084258 O\n0.627415 0.633689 0.049860 O\n0.859764 0.546151 0.236517 O\n0.711174 0.285342 0.133577 O\n0.035615 0.252385 0.856948 O\n0.107816 0.068349 0.452606 O\n0.778285 0.787775 0.340515 O\n0.372585 0.633689 0.549860 O\n0.730935 0.406623 0.349998 O\n0.392892 0.036024 0.727573 O\n0.340351 0.616587 0.265714 O\n0.964385 0.252385 0.356948 O\n0.607108 0.036024 0.227573 O\n0.381133 0.046801 0.433052 O\n0.279297 0.299236 0.161071 O\n0.999751 0.293803 0.134536 O\n0.288826 0.285342 0.633577 O\n0.029081 0.369865 0.990967 O\n0.557690 0.697834 0.637633 O\n0.168084 0.116214 0.743202 O\n0.890500 0.593792 0.066061 O\n",
"nsites": 92,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.941943994712893,
"density_atomic": 0.07569003444265199,
"volume": 1215.483658812516,
"volume_molar": 7.956319222661724,
"formula_full": "Li4 Fe12 P16 O60",
"formula_reduced": "LiFe3P4O15",
"formula_anonymous": "AB3C4D15",
"energy": -712.0275053,
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"updated_at": "2021-11-28T01:34:51.188000Z",
"spacegroup": 7
},
{
"id": "mp-999317",
"created_at": "2022-09-04T14:40:08.309075Z",
"structure_string": "Os2 N2\n1.0\n2.788647 0.000000 0.000000\n0.000000 3.732284 0.000000\n0.000000 0.000000 4.259499\nOs N\n2 2\ndirect\n0.500000 0.137265 0.394820 Os\n0.000000 0.862735 0.894820 Os\n0.500000 0.650674 0.195180 N\n0.000000 0.349326 0.695180 N\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "N-Os",
"density": 15.299813305493796,
"density_atomic": 0.09022632010725333,
"volume": 44.33296177041402,
"volume_molar": 6.674483402228301,
"formula_full": "Os2 N2",
"formula_reduced": "OsN",
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"energy": -38.16964658,
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"total_magnetization": 6.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.737000Z",
"spacegroup": 31
},
{
"id": "mp-1187928",
"created_at": "2022-09-04T14:40:08.384819Z",
"structure_string": "Yb2 Zn1 Ag1\n1.0\n0.000000 3.642310 3.642310\n3.642310 0.000000 3.642310\n3.642310 3.642310 0.000000\nYb Zn Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.04139036698735396,
"volume": 96.64084402107679,
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"formula_full": "Yb2 Zn1 Ag1",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.915000Z",
"spacegroup": 225
},
{
"id": "mp-1205009",
"created_at": "2022-09-04T14:40:08.392877Z",
"structure_string": "Al4 B24 H24 C8 Cl24\n1.0\n10.880393 0.000000 0.000000\n0.000000 9.304906 0.000000\n0.000000 1.581880 14.572674\nAl B H C Cl\n4 24 24 8 24\ndirect\n0.219672 0.156358 0.656793 Al\n0.719672 0.843642 0.843207 Al\n0.780328 0.843642 0.343207 Al\n0.280328 0.156358 0.156793 Al\n0.451968 0.328817 0.517674 B\n0.951968 0.671183 0.982326 B\n0.548032 0.671183 0.482326 B\n0.048032 0.328817 0.017674 B\n0.384231 0.466178 0.573652 B\n0.884231 0.533822 0.926348 B\n0.615769 0.533822 0.426348 B\n0.115769 0.466178 0.073652 B\n0.536872 0.408243 0.604333 B\n0.036872 0.591757 0.895667 B\n0.463128 0.591757 0.395667 B\n0.963128 0.408243 0.104333 B\n0.388982 0.631592 0.500186 B\n0.888982 0.368408 0.999814 B\n0.611018 0.368408 0.499814 B\n0.111018 0.631592 0.000186 B\n0.498024 0.597481 0.593550 B\n0.998024 0.402519 0.906450 B\n0.501976 0.402519 0.406450 B\n0.001976 0.597481 0.093550 B\n0.360299 0.463437 0.453025 B\n0.860299 0.536563 0.046975 B\n0.639701 0.536563 0.546975 B\n0.139701 0.463437 0.953025 B\n0.039548 0.015810 0.596956 H\n0.539548 0.984190 0.903044 H\n0.960452 0.984190 0.403044 H\n0.460452 0.015810 0.096956 H\n0.087787 0.156011 0.512655 H\n0.587787 0.843989 0.987345 H\n0.912213 0.843989 0.487345 H\n0.412213 0.156011 0.012655 H\n0.995352 0.197175 0.605875 H\n0.495352 0.802825 0.894125 H\n0.004648 0.802825 0.394125 H\n0.504648 0.197175 0.105875 H\n0.209808 0.042915 0.823814 H\n0.709808 0.957085 0.676186 H\n0.790192 0.957085 0.176186 H\n0.290192 0.042915 0.323814 H\n0.356656 0.121640 0.799537 H\n0.856656 0.878360 0.700463 H\n0.643344 0.878360 0.200463 H\n0.143344 0.121640 0.299537 H\n0.318762 0.952067 0.760969 H\n0.818762 0.047933 0.739031 H\n0.681238 0.047933 0.239031 H\n0.181238 0.952067 0.260969 H\n0.071421 0.128880 0.586203 C\n0.571421 0.871120 0.913797 C\n0.928579 0.871120 0.413797 C\n0.428579 0.128880 0.086203 C\n0.282678 0.059697 0.771626 C\n0.782678 0.940303 0.728374 C\n0.717322 0.940303 0.228374 C\n0.217322 0.059697 0.271626 C\n0.391676 0.145377 0.542846 Cl\n0.891676 0.854623 0.957154 Cl\n0.608324 0.854623 0.457154 Cl\n0.108324 0.145377 0.042846 Cl\n0.256364 0.418488 0.652375 Cl\n0.756364 0.581512 0.847625 Cl\n0.743636 0.581512 0.347625 Cl\n0.243636 0.418488 0.152375 Cl\n0.570827 0.311147 0.712622 Cl\n0.070827 0.688853 0.787378 Cl\n0.429173 0.688853 0.287378 Cl\n0.929173 0.311147 0.212622 Cl\n0.273625 0.766802 0.502455 Cl\n0.773625 0.233198 0.997545 Cl\n0.726375 0.233198 0.497545 Cl\n0.226375 0.766802 0.002455 Cl\n0.491555 0.699745 0.689926 Cl\n0.991555 0.300255 0.810074 Cl\n0.508445 0.300255 0.310074 Cl\n0.008445 0.699745 0.189926 Cl\n0.213770 0.423537 0.408378 Cl\n0.713770 0.576463 0.091622 Cl\n0.786230 0.576463 0.591622 Cl\n0.286230 0.423537 0.908378 Cl\n",
"nsites": 84,
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"elements": [
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"B",
"H",
"C",
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],
"chemical_system": "Al-B-C-Cl-H",
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"volume": 1475.35258547961,
"volume_molar": 10.577120167128744,
"formula_full": "Al4 B24 H24 C8 Cl24",
"formula_reduced": "AlB6H6(CCl3)2",
"formula_anonymous": "AB2C6D6E6",
"energy": -438.11208426,
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"updated_at": "2021-11-28T01:34:47.742000Z",
"spacegroup": 14
},
{
"id": "mp-12265",
"created_at": "2022-09-04T14:40:08.411691Z",
"structure_string": "Sr2 Cu2 F8\n1.0\n-2.878187 2.878187 5.348659\n2.878187 -2.878187 5.348659\n2.878187 2.878187 -5.348659\nSr Cu F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.955790 0.455790 0.161858 F\n0.706068 0.206068 0.161858 F\n0.044210 0.544210 0.838142 F\n0.544210 0.706068 0.500000 F\n0.293932 0.793932 0.838142 F\n0.793932 0.955790 0.500000 F\n0.455790 0.293932 0.500000 F\n0.206068 0.044210 0.500000 F\n",
"nsites": 12,
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"elements": [
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"F"
],
"chemical_system": "Cu-F-Sr",
"density": 4.2566436712227915,
"density_atomic": 0.06770774182828353,
"volume": 177.2323175455136,
"volume_molar": 8.894316362334173,
"formula_full": "Sr2 Cu2 F8",
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"formula_anonymous": "ABC4",
"energy": -63.50212368,
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"updated_at": "2021-11-28T01:34:55.014000Z",
"spacegroup": 140
},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
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"id": "mp-727952",
"created_at": "2022-09-04T14:40:06.347502Z",
"structure_string": "I12 O32\n1.0\n7.885156 0.000000 0.000000\n0.000000 7.690540 0.000000\n0.000000 7.616870 11.524038\nI O\n12 32\ndirect\n0.769477 0.332785 0.907095 I\n0.730523 0.332785 0.407095 I\n0.230523 0.667215 0.092905 I\n0.269477 0.667215 0.592905 I\n0.262103 0.443361 0.896102 I\n0.237897 0.443361 0.396102 I\n0.737897 0.556639 0.103898 I\n0.762103 0.556639 0.603898 I\n0.954665 0.943038 0.811830 I\n0.545335 0.943038 0.311830 I\n0.045335 0.056962 0.188170 I\n0.454665 0.056962 0.688170 I\n0.706785 0.516125 0.947506 O\n0.793215 0.516125 0.447506 O\n0.293215 0.483875 0.052494 O\n0.206785 0.483875 0.552494 O\n0.564108 0.223809 0.917284 O\n0.935892 0.223809 0.417284 O\n0.435892 0.776191 0.082716 O\n0.064108 0.776191 0.582716 O\n0.176835 0.182792 0.991077 O\n0.323165 0.182792 0.491077 O\n0.823165 0.817208 0.008923 O\n0.676835 0.817208 0.508923 O\n0.055898 0.576665 0.863952 O\n0.444102 0.576665 0.363952 O\n0.944102 0.423335 0.136048 O\n0.555898 0.423335 0.636048 O\n0.252751 0.424479 0.758968 O\n0.247249 0.424479 0.258968 O\n0.747249 0.575521 0.241032 O\n0.752751 0.575521 0.741032 O\n0.549637 0.928169 0.832978 O\n0.950363 0.928169 0.332978 O\n0.450363 0.071831 0.167022 O\n0.049637 0.071831 0.667022 O\n0.155202 0.913279 0.889592 O\n0.344798 0.913279 0.389592 O\n0.844798 0.086721 0.110408 O\n0.655202 0.086721 0.610408 O\n0.887548 0.200970 0.785210 O\n0.612452 0.200970 0.285210 O\n0.112452 0.799030 0.214790 O\n0.387548 0.799030 0.714790 O\n",
"nsites": 44,
"nelements": 2,
"elements": [
"I",
"O"
],
"chemical_system": "I-O",
"density": 4.835110125838481,
"density_atomic": 0.06296234136033085,
"volume": 698.8304286238315,
"volume_molar": 9.564670928508743,
"formula_full": "I12 O32",
"formula_reduced": "I3O8",
"formula_anonymous": "A3B8",
"energy": -204.01656927,
"energy_per_atom": -4.636740210681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.03256927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9970112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.885000Z",
"spacegroup": 14
}
]
}