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{
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{
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{
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{
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"structure_string": "Mg4 Sb2\n1.0\n1.828184 5.873492 0.000000\n-1.828184 5.873492 0.000000\n0.000000 3.027267 6.870753\nMg Sb\n4 2\ndirect\n0.134509 0.134509 0.962648 Mg\n0.551557 0.551557 0.676899 Mg\n0.448443 0.448443 0.323101 Mg\n0.865491 0.865491 0.037352 Mg\n0.823087 0.823087 0.679319 Sb\n0.176913 0.176913 0.320681 Sb\n",
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{
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"structure_string": "Ni7 P6 O24\n1.0\n8.720137 -0.237886 -1.407516\n2.853780 8.243381 1.407516\n0.060564 -0.087560 6.530855\nNi P O\n7 6 24\ndirect\n0.644235 0.970760 0.190135 Ni\n0.622151 0.613540 0.003391 Ni\n0.364417 0.020658 0.816427 Ni\n0.386460 0.377849 0.003391 Ni\n0.004333 0.995667 0.003358 Ni\n0.979342 0.635583 0.816427 Ni\n0.029241 0.355765 0.190135 Ni\n0.109293 0.284271 0.728743 P\n0.292887 0.100674 0.277845 P\n0.306973 0.693027 0.017780 P\n0.701612 0.298387 0.988944 P\n0.715728 0.890706 0.728743 P\n0.899326 0.707113 0.277845 P\n0.355613 0.016688 0.508423 O\n0.897815 0.881366 0.791004 O\n0.025320 0.346953 0.498147 O\n0.715542 0.720217 0.231874 O\n0.790140 0.394460 0.123202 O\n0.728732 0.706968 0.774698 O\n0.890000 0.889184 0.215533 O\n0.118633 0.102186 0.791004 O\n0.020182 0.392456 0.865438 O\n0.110816 0.110000 0.215533 O\n0.983312 0.644387 0.508423 O\n0.293032 0.271268 0.774698 O\n0.218431 0.596973 0.883494 O\n0.279782 0.284458 0.231874 O\n0.607544 0.979818 0.865438 O\n0.194989 0.805011 0.120229 O\n0.403026 0.781569 0.883494 O\n0.445961 0.554039 0.168778 O\n0.988362 0.598908 0.141118 O\n0.653047 0.974680 0.498147 O\n0.562605 0.437395 0.837987 O\n0.605541 0.209859 0.123202 O\n0.813623 0.186377 0.886526 O\n0.401093 0.011638 0.141118 O\n",
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{
"id": "mp-626293",
"created_at": "2022-09-04T14:48:09.099865Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.262166 0.000000 0.000000\n0.080921 6.473311 0.000000\n0.009311 0.125864 11.325900\nSr H O\n2 32 20\ndirect\n0.002804 0.011083 0.747746 Sr\n0.993903 0.998053 0.242890 Sr\n0.727437 0.383715 0.645507 H\n0.858200 0.310381 0.530956 H\n0.279213 0.620695 0.656363 H\n0.098628 0.671539 0.560325 H\n0.402210 0.284707 0.650728 H\n0.317673 0.151158 0.542264 H\n0.554030 0.961007 0.624780 H\n0.612127 0.719583 0.641586 H\n0.278450 0.383628 0.150423 H\n0.038764 0.456009 0.128531 H\n0.733104 0.612671 0.140913 H\n0.867334 0.689790 0.027902 H\n0.557732 0.039929 0.117762 H\n0.626476 0.274509 0.136160 H\n0.394231 0.734814 0.145957 H\n0.321429 0.863346 0.030700 H\n0.265391 0.627652 0.370123 H\n0.019855 0.572798 0.378272 H\n0.701511 0.422230 0.330449 H\n0.043634 0.307827 0.377331 H\n0.613929 0.734524 0.354717 H\n0.678448 0.864843 0.468258 H\n0.441793 0.034546 0.374247 H\n0.401843 0.271945 0.352616 H\n0.968744 0.560214 0.869002 H\n0.724399 0.620122 0.854983 H\n0.279943 0.396778 0.854075 H\n0.144345 0.314317 0.964608 H\n0.456156 0.966311 0.872341 H\n0.392435 0.727917 0.857839 H\n0.694563 0.145187 0.954924 H\n0.609546 0.282380 0.846399 H\n0.500197 0.505578 0.686984 O\n0.517468 0.493976 0.184214 O\n0.545051 0.485760 0.314508 O\n0.502529 0.506702 0.818913 O\n0.852999 0.298369 0.619122 O\n0.144758 0.705523 0.640238 O\n0.344516 0.143370 0.627976 O\n0.672025 0.857229 0.613065 O\n0.134571 0.330669 0.126919 O\n0.873460 0.677091 0.117281 O\n0.682718 0.134381 0.111263 O\n0.335851 0.872236 0.119947 O\n0.123424 0.690486 0.379620 O\n0.890266 0.330288 0.381113 O\n0.660015 0.874353 0.378555 O\n0.324485 0.142840 0.374318 O\n0.867223 0.678463 0.881206 O\n0.137477 0.332942 0.877757 O\n0.335231 0.868148 0.884494 O\n0.668626 0.138963 0.868458 O\n",
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"density_atomic": 0.08894026377900774,
"volume": 67.46100972792661,
"volume_molar": 6.770994939888388,
"formula_full": "Hf2 O4",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -63.49641955,
"energy_per_atom": -10.582736591666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.74841955,
"band_gap": 4.667800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.294000Z",
"spacegroup": 137
},
{
"id": "mp-1211578",
"created_at": "2022-09-04T14:48:09.155225Z",
"structure_string": "La4 In8 Cl20\n1.0\n8.203134 0.000000 0.000000\n0.000000 9.002182 0.000000\n0.000000 0.000000 13.039983\nLa In Cl\n4 8 20\ndirect\n0.924348 0.750000 0.506092 La\n0.075652 0.250000 0.493908 La\n0.424348 0.250000 0.993908 La\n0.575652 0.750000 0.006092 La\n0.951003 0.006098 0.829042 In\n0.048997 0.993902 0.170958 In\n0.451003 0.993902 0.670958 In\n0.048997 0.506098 0.170958 In\n0.548997 0.006098 0.329042 In\n0.951003 0.493902 0.829042 In\n0.548997 0.493902 0.329042 In\n0.451003 0.506098 0.670958 In\n0.125757 0.750000 0.681150 Cl\n0.874243 0.250000 0.318850 Cl\n0.625757 0.250000 0.818850 Cl\n0.374243 0.750000 0.181150 Cl\n0.835897 0.042658 0.577295 Cl\n0.164103 0.957342 0.422705 Cl\n0.335897 0.957342 0.922705 Cl\n0.164103 0.542658 0.422705 Cl\n0.664103 0.042658 0.077295 Cl\n0.835897 0.457342 0.577295 Cl\n0.664103 0.457342 0.077295 Cl\n0.335897 0.542658 0.922705 Cl\n0.574886 0.750000 0.507067 Cl\n0.425114 0.250000 0.492933 Cl\n0.074886 0.250000 0.992933 Cl\n0.925114 0.750000 0.007067 Cl\n0.664558 0.750000 0.794018 Cl\n0.335442 0.250000 0.205982 Cl\n0.164558 0.250000 0.705982 Cl\n0.835442 0.750000 0.294018 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"In",
"Cl"
],
"chemical_system": "Cl-In-La",
"density": 3.764810735241398,
"density_atomic": 0.0332311490411139,
"volume": 962.9519569247905,
"volume_molar": 18.121975717870452,
"formula_full": "La4 In8 Cl20",
"formula_reduced": "LaIn2Cl5",
"formula_anonymous": "AB2C5",
"energy": -142.87578258,
"energy_per_atom": -4.464868205625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.59578258,
"band_gap": 2.5591,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.271000Z",
"spacegroup": 62
}
]
}