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{
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{
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{
"id": "mp-1178011",
"created_at": "2022-09-04T14:39:09.888790Z",
"structure_string": "Li16 Fe16 S24 O96\n1.0\n8.751399 0.000000 0.000000\n0.000000 8.820168 0.000000\n0.000000 0.000000 24.361515\nLi Fe S O\n16 16 24 96\ndirect\n0.037008 0.621762 0.290726 Li\n0.037008 0.878238 0.790726 Li\n0.143448 0.931205 0.009471 Li\n0.143448 0.568795 0.509471 Li\n0.356552 0.068795 0.509471 Li\n0.356552 0.431205 0.009471 Li\n0.462992 0.121762 0.290726 Li\n0.462992 0.378238 0.790726 Li\n0.537008 0.621762 0.209274 Li\n0.537008 0.878238 0.709274 Li\n0.643448 0.568795 0.990529 Li\n0.643448 0.931205 0.490529 Li\n0.856552 0.431205 0.490529 Li\n0.856552 0.068795 0.990529 Li\n0.962992 0.121762 0.209274 Li\n0.962992 0.378238 0.709274 Li\n0.002891 0.400922 0.064848 Fe\n0.002891 0.099078 0.564848 Fe\n0.001290 0.794104 0.178210 Fe\n0.001290 0.705896 0.678210 Fe\n0.498709 0.294104 0.178210 Fe\n0.498709 0.205896 0.678210 Fe\n0.497109 0.599078 0.564848 Fe\n0.497109 0.900922 0.064848 Fe\n0.502891 0.400922 0.435152 Fe\n0.502891 0.099078 0.935152 Fe\n0.501290 0.705896 0.821790 Fe\n0.501290 0.794104 0.321790 Fe\n0.998710 0.294104 0.321790 Fe\n0.998710 0.205896 0.821790 Fe\n0.997109 0.900922 0.435152 Fe\n0.997109 0.599078 0.935152 Fe\n0.143852 0.946618 0.299333 S\n0.143852 0.553382 0.799333 S\n0.148376 0.253309 0.447666 S\n0.148376 0.246691 0.947666 S\n0.195407 0.093622 0.116302 S\n0.195407 0.406378 0.616302 S\n0.304593 0.593622 0.116302 S\n0.304593 0.906378 0.616302 S\n0.351624 0.753309 0.447666 S\n0.351624 0.746691 0.947666 S\n0.356148 0.446618 0.299333 S\n0.356148 0.053382 0.799333 S\n0.643852 0.553382 0.700667 S\n0.643852 0.946618 0.200667 S\n0.648376 0.253309 0.052334 S\n0.648376 0.246691 0.552334 S\n0.695407 0.093622 0.383698 S\n0.695407 0.406378 0.883698 S\n0.804593 0.593622 0.383698 S\n0.804593 0.906378 0.883698 S\n0.851624 0.753309 0.052334 S\n0.851624 0.746691 0.552334 S\n0.856148 0.446618 0.200667 S\n0.856148 0.053382 0.700667 S\n0.064422 0.388712 0.466056 O\n0.064422 0.111288 0.966056 O\n0.081566 0.093686 0.278581 O\n0.081566 0.406314 0.778581 O\n0.084662 0.110907 0.475315 O\n0.084662 0.389093 0.975315 O\n0.088797 0.913911 0.354778 O\n0.088797 0.586089 0.854778 O\n0.095287 0.191652 0.083212 O\n0.095287 0.308348 0.583212 O\n0.092809 0.822043 0.261662 O\n0.092809 0.677957 0.761662 O\n0.098692 0.010065 0.156789 O\n0.098692 0.489935 0.656789 O\n0.139043 0.232641 0.388147 O\n0.139043 0.267359 0.888147 O\n0.185273 0.453941 0.298050 O\n0.185273 0.046059 0.798050 O\n0.187922 0.680147 0.146026 O\n0.187922 0.819853 0.646026 O\n0.188711 0.764389 0.466032 O\n0.188711 0.735611 0.966032 O\n0.230715 0.017185 0.577669 O\n0.230715 0.482815 0.077669 O\n0.269285 0.982815 0.077669 O\n0.269285 0.517185 0.577669 O\n0.311289 0.235611 0.966032 O\n0.311289 0.264389 0.466032 O\n0.312078 0.180147 0.146026 O\n0.312078 0.319853 0.646026 O\n0.314727 0.953941 0.298050 O\n0.314727 0.546059 0.798050 O\n0.360957 0.732641 0.388147 O\n0.360957 0.767359 0.888147 O\n0.401308 0.510065 0.156789 O\n0.401308 0.989935 0.656789 O\n0.407191 0.322043 0.261662 O\n0.407191 0.177957 0.761662 O\n0.404713 0.691652 0.083212 O\n0.404713 0.808348 0.583212 O\n0.411203 0.086089 0.854778 O\n0.411203 0.413911 0.354778 O\n0.415338 0.610907 0.475315 O\n0.415338 0.889093 0.975315 O\n0.418434 0.593686 0.278581 O\n0.418434 0.906314 0.778581 O\n0.435578 0.611288 0.966056 O\n0.435578 0.888712 0.466056 O\n0.564422 0.388712 0.033944 O\n0.564422 0.111288 0.533944 O\n0.581566 0.093686 0.221419 O\n0.581566 0.406314 0.721419 O\n0.584662 0.110907 0.024685 O\n0.584662 0.389093 0.524685 O\n0.588797 0.586089 0.645222 O\n0.588797 0.913911 0.145222 O\n0.595287 0.191652 0.416788 O\n0.595287 0.308348 0.916788 O\n0.592809 0.822043 0.238338 O\n0.592809 0.677957 0.738338 O\n0.598692 0.010065 0.343211 O\n0.598692 0.489935 0.843211 O\n0.639043 0.232641 0.111853 O\n0.639043 0.267359 0.611853 O\n0.685273 0.453941 0.201950 O\n0.685273 0.046059 0.701950 O\n0.687922 0.680147 0.353974 O\n0.687922 0.819853 0.853974 O\n0.688711 0.764389 0.033968 O\n0.688711 0.735611 0.533968 O\n0.730715 0.482815 0.422331 O\n0.730715 0.017185 0.922331 O\n0.769285 0.982815 0.422331 O\n0.769285 0.517185 0.922331 O\n0.811289 0.264389 0.033968 O\n0.811289 0.235611 0.533968 O\n0.812078 0.180147 0.353974 O\n0.812078 0.319853 0.853974 O\n0.814727 0.546059 0.701950 O\n0.814727 0.953941 0.201950 O\n0.860957 0.732641 0.111853 O\n0.860957 0.767359 0.611853 O\n0.901308 0.510065 0.343211 O\n0.901308 0.989935 0.843211 O\n0.907191 0.322043 0.238338 O\n0.907191 0.177957 0.738338 O\n0.904713 0.691652 0.416788 O\n0.904713 0.808348 0.916788 O\n0.911203 0.413911 0.145222 O\n0.911203 0.086089 0.645222 O\n0.915338 0.610907 0.024685 O\n0.915338 0.889093 0.524685 O\n0.918434 0.593686 0.221419 O\n0.918434 0.906314 0.721419 O\n0.935578 0.611288 0.533944 O\n0.935578 0.888712 0.033944 O\n",
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"structure_string": "Rb12 Zn4 B20 O40\n1.0\n9.543070 0.000000 0.000000\n0.000000 10.655676 0.000000\n0.000000 7.491801 11.419139\nRb Zn B O\n12 4 20 40\ndirect\n0.567609 0.302883 0.205190 Rb\n0.932391 0.302883 0.705190 Rb\n0.432391 0.697117 0.794810 Rb\n0.067609 0.697117 0.294810 Rb\n0.667908 0.553226 0.391623 Rb\n0.832092 0.553226 0.891623 Rb\n0.332092 0.446774 0.608377 Rb\n0.167908 0.446774 0.108377 Rb\n0.407743 0.001686 0.157686 Rb\n0.092257 0.001686 0.657686 Rb\n0.592257 0.998314 0.842314 Rb\n0.907743 0.998314 0.342314 Rb\n0.305036 0.321359 0.432185 Zn\n0.194964 0.321359 0.932185 Zn\n0.694964 0.678641 0.567815 Zn\n0.805036 0.678641 0.067815 Zn\n0.883191 0.380965 0.269939 B\n0.616809 0.380965 0.769939 B\n0.116809 0.619035 0.730061 B\n0.383191 0.619035 0.230061 B\n0.307084 0.079853 0.392690 B\n0.192916 0.079853 0.892690 B\n0.692916 0.920147 0.607310 B\n0.807084 0.920147 0.107310 B\n0.002537 0.327817 0.448894 B\n0.497463 0.327817 0.948894 B\n0.997463 0.672183 0.551106 B\n0.502537 0.672183 0.051106 B\n0.541364 0.136899 0.560603 B\n0.958636 0.136899 0.060603 B\n0.458636 0.863101 0.439397 B\n0.041364 0.863101 0.939397 B\n0.781458 0.184298 0.468653 B\n0.718542 0.184298 0.968653 B\n0.218542 0.815702 0.531347 B\n0.281458 0.815702 0.031347 B\n0.416318 0.183842 0.575082 O\n0.083682 0.183842 0.075082 O\n0.583682 0.816158 0.424918 O\n0.916318 0.816158 0.924918 O\n0.298597 0.230553 0.339506 O\n0.201403 0.230553 0.839506 O\n0.701403 0.769447 0.660494 O\n0.798597 0.769447 0.160494 O\n0.609304 0.238222 0.015728 O\n0.890696 0.238222 0.515728 O\n0.390696 0.761778 0.984272 O\n0.109304 0.761778 0.484272 O\n0.806053 0.251122 0.341348 O\n0.693947 0.251122 0.841348 O\n0.193947 0.748878 0.658652 O\n0.306053 0.748878 0.158652 O\n0.423838 0.018926 0.367185 O\n0.076162 0.018926 0.867185 O\n0.576162 0.981074 0.632815 O\n0.923838 0.981074 0.132815 O\n0.121208 0.334158 0.499718 O\n0.378792 0.334158 0.999718 O\n0.878792 0.665842 0.500282 O\n0.621208 0.665842 0.000282 O\n0.293527 0.980639 0.969454 O\n0.206473 0.980639 0.469454 O\n0.706473 0.019361 0.030546 O\n0.793527 0.019361 0.530546 O\n0.486703 0.583221 0.174683 O\n0.013297 0.583221 0.674683 O\n0.513297 0.416779 0.825317 O\n0.986703 0.416779 0.325317 O\n0.366597 0.533893 0.347130 O\n0.133403 0.533893 0.847130 O\n0.633403 0.466107 0.652870 O\n0.866597 0.466107 0.152870 O\n0.641960 0.232478 0.481575 O\n0.858040 0.232478 0.981575 O\n0.358040 0.767522 0.518425 O\n0.141960 0.767522 0.018425 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "B-O-Rb-Zn",
"density": 3.0652019102901966,
"density_atomic": 0.06545022089506407,
"volume": 1161.1878303948022,
"volume_molar": 9.201100741363822,
"formula_full": "Rb12 Zn4 B20 O40",
"formula_reduced": "Rb3Zn(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -548.7998925100001,
"energy_per_atom": -7.221051217236843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.31989251,
"band_gap": 4.1752,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.011000Z",
"spacegroup": 14
},
{
"id": "mp-505382",
"created_at": "2022-09-04T14:45:15.945538Z",
"structure_string": "Na8 W4 O8 F16\n1.0\n5.138167 0.000000 0.000000\n0.000000 5.540595 0.000000\n0.000000 0.000000 18.713415\nNa W O F\n8 4 8 16\ndirect\n0.000000 0.750000 0.770642 Na\n0.500000 0.250000 0.729358 Na\n0.000000 0.250000 0.229358 Na\n0.500000 0.750000 0.270642 Na\n0.000000 0.750000 0.448811 Na\n0.500000 0.250000 0.051189 Na\n0.000000 0.250000 0.551189 Na\n0.500000 0.750000 0.948811 Na\n0.000000 0.750000 0.107271 W\n0.500000 0.250000 0.392729 W\n0.000000 0.250000 0.892729 W\n0.500000 0.750000 0.607271 W\n0.771668 0.884691 0.048073 O\n0.271668 0.115309 0.451927 O\n0.728332 0.384691 0.451927 O\n0.228332 0.615309 0.048073 O\n0.228332 0.115309 0.951927 O\n0.728332 0.884691 0.548073 O\n0.271668 0.615309 0.548073 O\n0.771668 0.384691 0.951927 O\n0.710282 0.959350 0.374138 F\n0.210282 0.040650 0.125862 F\n0.789718 0.459350 0.125862 F\n0.289718 0.540650 0.374138 F\n0.289718 0.040650 0.625862 F\n0.789718 0.959350 0.874138 F\n0.210282 0.540650 0.874138 F\n0.710282 0.459350 0.625862 F\n0.801647 0.894275 0.194234 F\n0.301647 0.105725 0.305766 F\n0.698353 0.394275 0.305766 F\n0.198353 0.605725 0.194234 F\n0.198353 0.105725 0.805766 F\n0.698353 0.894275 0.694234 F\n0.301647 0.605725 0.694234 F\n0.801647 0.394275 0.805766 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Na-O-W",
"density": 4.211787282578557,
"density_atomic": 0.06757480958316114,
"volume": 532.7428996406788,
"volume_molar": 8.911813140352004,
"formula_full": "Na8 W4 O8 F16",
"formula_reduced": "Na2W(OF2)2",
"formula_anonymous": "AB2C2D4",
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"updated_at": "2021-11-28T01:36:51.062000Z",
"spacegroup": 60
}
]
}