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{
"id": "mp-1198567",
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"nsites": 167,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.849649615977124,
"density_atomic": 0.05023241597800492,
"volume": 3324.546445727867,
"volume_molar": 11.988554885826899,
"formula_full": "Sr25 Ti39 O103",
"formula_reduced": "Sr25Ti39O103",
"formula_anonymous": "A25B39C103",
"energy": -1443.98467756,
"energy_per_atom": -8.646614835688622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1373.22367756,
"band_gap": 1.9422,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.173000Z",
"spacegroup": 10
},
{
"id": "mp-1204520",
"created_at": "2022-09-04T14:44:07.503160Z",
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C\n0.517728 0.842452 0.304535 C\n0.982272 0.342452 0.804535 C\n0.147048 0.076182 0.411284 C\n0.352952 0.576182 0.911284 C\n0.852952 0.923818 0.588716 C\n0.647048 0.423818 0.088716 C\n0.689265 0.380124 0.580630 C\n0.810735 0.880124 0.080630 C\n0.310735 0.619876 0.419370 C\n0.189265 0.119876 0.919370 C\n0.209191 0.852205 0.683394 C\n0.290809 0.352205 0.183394 C\n0.790809 0.147795 0.316606 C\n0.709191 0.647795 0.816606 C\n0.689332 0.054369 0.445923 N\n0.810668 0.554369 0.945923 N\n0.310668 0.945631 0.554077 N\n0.189332 0.445631 0.054077 N\n0.063432 0.829008 0.713529 Cl\n0.436568 0.329008 0.213529 Cl\n0.936568 0.170992 0.286471 Cl\n0.563432 0.670992 0.786471 Cl\n0.309191 0.926245 0.742061 Cl\n0.190809 0.426245 0.242061 Cl\n0.690809 0.073755 0.257939 Cl\n0.809191 0.573755 0.757939 Cl\n0.592596 0.025439 0.470864 O\n0.907404 0.525439 0.970864 O\n0.407404 0.974561 0.529136 O\n0.092596 0.474561 0.029136 O\n0.708133 0.144596 0.458454 O\n0.791867 0.644596 0.958454 O\n0.291867 0.855404 0.541546 O\n0.208133 0.355404 0.041546 O\n0.758811 0.991253 0.410504 O\n0.741189 0.491253 0.910504 O\n0.241189 0.008747 0.589496 O\n0.258811 0.508747 0.089496 O\n",
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"formula_full": "Ag4 B40 P8 H160 C60 N4 Cl8 O12",
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},
{
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"formula_full": "Y26 Sn62 Pd80",
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{
"id": "mp-1204038",
"created_at": "2022-09-04T14:41:23.217035Z",
"structure_string": "Ga16 H48 Br48 N16\n1.0\n12.313590 0.000000 0.000000\n0.000000 12.921175 0.000000\n0.000000 0.000000 20.852944\nGa H Br N\n16 48 48 16\ndirect\n0.702871 0.462167 0.217827 Ga\n0.202871 0.037833 0.782173 Ga\n0.297129 0.962167 0.282173 Ga\n0.797129 0.537833 0.717827 Ga\n0.297129 0.537833 0.782173 Ga\n0.797129 0.962167 0.217827 Ga\n0.702871 0.037833 0.717827 Ga\n0.202871 0.462167 0.282173 Ga\n0.275484 0.745848 0.027640 Ga\n0.775484 0.754152 0.972360 Ga\n0.724516 0.245848 0.472360 Ga\n0.224516 0.254152 0.527640 Ga\n0.724516 0.254152 0.972360 Ga\n0.224516 0.245848 0.027640 Ga\n0.275484 0.754152 0.527640 Ga\n0.775484 0.745848 0.472360 Ga\n0.842034 0.490521 0.310939 H\n0.342034 0.009479 0.689061 H\n0.157966 0.990521 0.189061 H\n0.657966 0.509479 0.810939 H\n0.157966 0.509479 0.689061 H\n0.657966 0.990521 0.310939 H\n0.842034 0.009479 0.810939 H\n0.342034 0.490521 0.189061 H\n0.740282 0.572964 0.320408 H\n0.240282 0.927036 0.679592 H\n0.259718 0.072964 0.179592 H\n0.759718 0.427036 0.820408 H\n0.259718 0.427036 0.679592 H\n0.759718 0.072964 0.320408 H\n0.740282 0.927036 0.820408 H\n0.240282 0.572964 0.179592 H\n0.725633 0.450968 0.342323 H\n0.225633 0.049032 0.657677 H\n0.274367 0.950968 0.157677 H\n0.774367 0.549032 0.842323 H\n0.274367 0.549032 0.657677 H\n0.774367 0.950968 0.342323 H\n0.725633 0.049032 0.842323 H\n0.225633 0.450968 0.157677 H\n0.151148 0.713240 0.928224 H\n0.651148 0.786760 0.071776 H\n0.848852 0.213240 0.571776 H\n0.348852 0.286760 0.428224 H\n0.848852 0.286760 0.071776 H\n0.348852 0.213240 0.928224 H\n0.151148 0.786760 0.428224 H\n0.651148 0.713240 0.571776 H\n0.138767 0.835954 0.949505 H\n0.638767 0.664046 0.050495 H\n0.861233 0.335954 0.550495 H\n0.361233 0.164046 0.449505 H\n0.861233 0.164046 0.050495 H\n0.361233 0.335954 0.949505 H\n0.138767 0.664046 0.449505 H\n0.638767 0.835954 0.550495 H\n0.245274 0.798107 0.907844 H\n0.745274 0.701893 0.092156 H\n0.754726 0.298107 0.592156 H\n0.254726 0.201893 0.407844 H\n0.754726 0.201893 0.092156 H\n0.254726 0.298107 0.907844 H\n0.245274 0.701893 0.407844 H\n0.745274 0.798107 0.592156 H\n0.564264 0.581981 0.197369 Br\n0.064264 0.918019 0.802631 Br\n0.435736 0.081981 0.302631 Br\n0.935736 0.418019 0.697369 Br\n0.435736 0.418019 0.802631 Br\n0.935736 0.081981 0.197369 Br\n0.564264 0.918019 0.697369 Br\n0.064264 0.581981 0.302631 Br\n0.643635 0.291107 0.220674 Br\n0.143635 0.208893 0.779326 Br\n0.356365 0.791107 0.279326 Br\n0.856365 0.708893 0.720674 Br\n0.356365 0.708893 0.779326 Br\n0.856365 0.791107 0.220674 Br\n0.643635 0.208893 0.720674 Br\n0.143635 0.291107 0.279326 Br\n0.849568 0.486498 0.148448 Br\n0.349568 0.013502 0.851552 Br\n0.150432 0.986498 0.351552 Br\n0.650432 0.513502 0.648448 Br\n0.150432 0.513502 0.851552 Br\n0.650432 0.986498 0.148448 Br\n0.849568 0.013502 0.648448 Br\n0.349568 0.486498 0.351552 Br\n0.140089 0.738510 0.105917 Br\n0.640089 0.761490 0.894083 Br\n0.859911 0.238510 0.394083 Br\n0.359911 0.261490 0.605917 Br\n0.859911 0.261490 0.894083 Br\n0.359911 0.238510 0.105917 Br\n0.140089 0.761490 0.605917 Br\n0.640089 0.738510 0.394083 Br\n0.395861 0.882964 0.044797 Br\n0.895861 0.617036 0.955203 Br\n0.604139 0.382964 0.455203 Br\n0.104139 0.117036 0.544797 Br\n0.604139 0.117036 0.955203 Br\n0.104139 0.382964 0.044797 Br\n0.395861 0.617036 0.544797 Br\n0.895861 0.882964 0.455203 Br\n0.369443 0.590823 0.013383 Br\n0.869443 0.909177 0.986617 Br\n0.630557 0.090823 0.486617 Br\n0.130557 0.409177 0.513383 Br\n0.630557 0.409177 0.986617 Br\n0.130557 0.090823 0.013383 Br\n0.369443 0.909177 0.513383 Br\n0.869443 0.590823 0.486617 Br\n0.758995 0.498067 0.307847 N\n0.258995 0.001933 0.692153 N\n0.241005 0.998067 0.192153 N\n0.741005 0.501933 0.807847 N\n0.241005 0.501933 0.692153 N\n0.741005 0.998067 0.307847 N\n0.758995 0.001933 0.807847 N\n0.258995 0.498067 0.192153 N\n0.193726 0.776712 0.944127 N\n0.693726 0.723288 0.055873 N\n0.806274 0.276712 0.555873 N\n0.306274 0.223288 0.444127 N\n0.806274 0.223288 0.055873 N\n0.306274 0.276712 0.944127 N\n0.193726 0.723288 0.444127 N\n0.693726 0.776712 0.555873 N\n",
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],
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"density": 2.614281353521499,
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"volume": 3317.829577157946,
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"formula_full": "Ga16 H48 Br48 N16",
"formula_reduced": "GaH3Br3N",
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"spacegroup": 61
},
{
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K\n0.261112 0.351411 0.373989 K\n0.758328 0.548611 0.893412 K\n0.270394 0.989589 0.464805 K\n0.254840 0.412089 0.522660 K\n0.270641 0.047257 0.611778 K\n0.740725 0.409970 0.022273 K\n0.252799 0.261821 0.644422 K\n0.746950 0.926746 0.822354 K\n0.738354 0.862760 0.659063 K\n0.782970 0.154395 0.828829 K\n0.764791 0.371790 0.444867 K\n0.264791 0.628210 0.555133 K\n0.755916 0.500107 0.750180 K\n0.282970 0.845605 0.171171 K\n0.747262 0.186161 0.006840 K\n0.241051 0.899815 0.735385 K\n0.242170 0.833924 0.587429 Sb\n0.259050 0.030875 0.042320 Sb\n0.766025 0.072844 0.682646 Sb\n0.252134 0.473070 0.678368 Sb\n0.755359 0.439467 0.592977 Sb\n0.267366 0.112598 0.762579 Sb\n0.241628 0.198185 0.497195 Sb\n0.741628 0.801815 0.502805 Sb\n0.266025 0.927156 0.317354 Sb\n0.770009 0.264330 0.145613 Sb\n0.767366 0.887402 0.237421 Sb\n0.752134 0.526930 0.321632 Sb\n0.739684 0.619000 0.048458 Sb\n0.742170 0.166076 0.412571 Sb\n0.759050 0.969125 0.957680 Sb\n0.239684 0.381000 0.951542 Sb\n0.741467 0.342781 0.866810 Sb\n0.270009 0.735670 0.854387 Sb\n0.263269 0.288108 0.226278 Sb\n0.763269 0.711892 0.773722 Sb\n0.241467 0.657219 0.133190 Sb\n0.255359 0.560533 0.407023 Sb\n0.053770 0.650120 0.883868 F\n0.721542 0.879718 0.170878 F\n0.495864 0.551959 0.674676 F\n0.457538 0.656106 0.397530 F\n0.529765 0.877653 0.464460 F\n0.257928 0.579847 0.471942 F\n0.044919 0.926851 0.588519 F\n0.991630 0.514968 0.563688 F\n0.972474 0.984096 0.679386 F\n0.471818 0.299694 0.980202 F\n0.514817 0.235915 0.376032 F\n0.516116 0.417140 0.832891 F\n0.459647 0.289443 0.482032 F\n0.039744 0.201634 0.755059 F\n0.489871 0.850734 0.351704 F\n0.552915 0.526950 0.560526 F\n0.949892 0.526522 0.064478 F\n0.491630 0.485032 0.436312 F\n0.556053 0.615800 0.787658 F\n0.785655 0.328089 0.801243 F\n0.478688 0.742982 0.124917 F\n0.377747 0.112562 0.075061 F\n0.975990 0.172456 0.146289 F\n0.113444 0.127071 0.001253 F\n0.305262 0.847865 0.651886 F\n0.756673 0.510989 0.255940 F\n0.475780 0.200897 0.765854 F\n0.516565 0.075314 0.989200 F\n0.226589 0.759038 0.917771 F\n0.032411 0.012072 0.309057 F\n0.052915 0.473050 0.439474 F\n0.937832 0.439497 0.841718 F\n0.757928 0.420153 0.528058 F\n0.528608 0.791842 0.747698 F\n0.877747 0.887438 0.924939 F\n0.029765 0.122347 0.535540 F\n0.256673 0.489011 0.744060 F\n0.449892 0.473478 0.935522 F\n0.959647 0.710557 0.517968 F\n0.532411 0.987928 0.690943 F\n0.048425 0.825442 0.837730 F\n0.444694 0.380369 0.708977 F\n0.524065 0.531055 0.050684 F\n0.726589 0.240962 0.082229 F\n0.056053 0.384200 0.212342 F\n0.468738 0.208433 0.263801 F\n0.521380 0.355606 0.597502 F\n0.944694 0.619631 0.291023 F\n0.562761 0.169380 0.660016 F\n0.281004 0.405328 0.015102 F\n0.490807 0.373554 0.225012 F\n0.515349 0.691531 0.010848 F\n0.554257 0.431149 0.328159 F\n0.014817 0.764085 0.623968 F\n0.024065 0.468945 0.949316 F\n0.539744 0.798366 0.244941 F\n0.436925 0.735168 0.610363 F\n0.016565 0.924686 0.010800 F\n0.980269 0.081871 0.425282 F\n0.986116 0.966185 0.204445 F\n0.222262 0.309755 0.290415 F\n0.062761 0.830620 0.339984 F\n0.011123 0.399774 0.707733 F\n0.722262 0.690245 0.709585 F\n0.713186 0.062823 0.616619 F\n0.557067 0.983488 0.216805 F\n0.021380 0.644394 0.402498 F\n0.990807 0.626446 0.774988 F\n0.308350 0.214007 0.561424 F\n0.971818 0.700306 0.019798 F\n0.054257 0.568851 0.671841 F\n0.488473 0.660632 0.892294 F\n0.437832 0.560503 0.158282 F\n0.896832 0.037216 0.894512 F\n0.544919 0.073149 0.411481 F\n0.015349 0.308469 0.989152 F\n0.989871 0.149266 0.648296 F\n0.029933 0.285840 0.501259 F\n0.548425 0.174558 0.162270 F\n0.472474 0.015904 0.320614 F\n0.808350 0.785993 0.438576 F\n0.455386 0.106098 0.518948 F\n0.955386 0.893902 0.481052 F\n0.781004 0.594672 0.984898 F\n0.805262 0.152135 0.348114 F\n0.978688 0.257018 0.875083 F\n0.995864 0.448041 0.325324 F\n0.613444 0.872929 0.998747 F\n0.028608 0.208158 0.252302 F\n0.031889 0.748204 0.133745 F\n0.936925 0.264832 0.389637 F\n0.514324 0.963274 0.915346 F\n0.988473 0.339368 0.107706 F\n0.016116 0.582860 0.167109 F\n0.221542 0.120282 0.829122 F\n0.553770 0.349880 0.116132 F\n0.486116 0.033815 0.795555 F\n0.285655 0.671911 0.198757 F\n0.396832 0.962784 0.105488 F\n0.968738 0.791567 0.736199 F\n0.213186 0.937177 0.383381 F\n0.480269 0.918129 0.574718 F\n0.957538 0.343894 0.602470 F\n0.975780 0.799103 0.234146 F\n0.531889 0.251796 0.866255 F\n0.014324 0.036726 0.084654 F\n0.511123 0.600226 0.292267 F\n0.057067 0.016512 0.783195 F\n0.529933 0.714160 0.498741 F\n0.475990 0.827544 0.853711 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2605886792786207,
"density_atomic": 0.05325869776276973,
"volume": 3304.62454759891,
"volume_molar": 11.307337604881793,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -863.2759229300002,
"energy_per_atom": -4.904976834829546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.4559229300002,
"band_gap": 3.98,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.574000Z",
"spacegroup": 4
}
]
}