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{
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"updated_at": "2021-11-28T01:35:21.470000Z",
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{
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"density": 4.375271811301529,
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"updated_at": "2021-11-28T01:37:40.341000Z",
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},
{
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{
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{
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"id": "mp-1077704",
"created_at": "2022-09-04T14:44:23.536334Z",
"structure_string": "K20 Na12 Ta12 Nb20 O80\n1.0\n-0.027542 0.004242 11.498810\n11.512651 -0.024677 -0.026904\n-5.775876 15.842554 -5.729655\nK Na Ta Nb O\n20 12 12 20 80\ndirect\n0.306471 0.057654 0.122957 K\n0.308506 0.557003 0.120667 K\n0.797792 0.060935 0.111922 K\n0.809982 0.560410 0.123047 K\n0.813275 0.570842 0.625760 K\n0.200342 0.938747 0.386977 K\n0.190161 0.927120 0.876709 K\n0.693676 0.445261 0.384463 K\n0.683466 0.427106 0.877835 K\n0.693948 0.938856 0.378437 K\n0.687485 0.920589 0.873900 K\n0.055875 0.306559 0.122461 K\n0.062475 0.800347 0.116861 K\n0.556638 0.312099 0.120804 K\n0.561713 0.810409 0.123157 K\n0.436666 0.186486 0.380025 K\n0.444942 0.689384 0.383906 K\n0.443935 0.703674 0.889630 K\n0.942994 0.690933 0.381346 K\n0.933351 0.690666 0.872927 K\n0.297008 0.077621 0.605143 Na\n0.302369 0.566472 0.602274 Na\n0.801060 0.063819 0.598886 Na\n0.200356 0.441859 0.391268 Na\n0.196101 0.427616 0.894290 Na\n0.050113 0.281335 0.605995 Na\n0.057656 0.793739 0.609691 Na\n0.549935 0.292865 0.605543 Na\n0.557704 0.792134 0.610019 Na\n0.440864 0.211167 0.895263 Na\n0.951562 0.211142 0.401350 Na\n0.945989 0.211154 0.898706 Na\n0.998488 0.997111 0.999694 Ta\n0.998205 0.496186 0.998654 Ta\n0.497994 0.000081 0.999519 Ta\n0.505097 0.001874 0.504864 Ta\n0.497191 0.499201 0.998476 Ta\n0.505399 0.501187 0.504096 Ta\n0.247236 0.246583 0.998868 Ta\n0.248016 0.745241 0.997521 Ta\n0.255884 0.752844 0.504495 Ta\n0.745823 0.246359 0.997816 Ta\n0.754807 0.250265 0.501666 Ta\n0.749881 0.747219 0.000497 Ta\n0.003650 0.000609 0.501913 Nb\n0.006947 0.502769 0.505532 Nb\n0.252326 0.254624 0.503430 Nb\n0.758497 0.753015 0.504418 Nb\n0.107541 0.098127 0.254260 Nb\n0.085067 0.089103 0.747215 Nb\n0.124416 0.610674 0.253165 Nb\n0.143194 0.564074 0.749645 Nb\n0.622645 0.113460 0.251600 Nb\n0.582040 0.085540 0.746463 Nb\n0.621568 0.614715 0.252454 Nb\n0.589931 0.579619 0.746602 Nb\n0.372310 0.385567 0.253177 Nb\n0.346404 0.423920 0.747604 Nb\n0.371456 0.881287 0.251173 Nb\n0.371612 0.927777 0.745741 Nb\n0.869179 0.384307 0.253868 Nb\n0.867579 0.386340 0.747538 Nb\n0.895709 0.921054 0.253398 Nb\n0.875066 0.938141 0.748454 Nb\n0.127270 0.129677 0.503131 O\n0.117287 0.118326 0.992632 O\n0.133684 0.628996 0.504104 O\n0.118221 0.612566 0.986031 O\n0.627753 0.125705 0.502492 O\n0.614858 0.118976 0.988274 O\n0.627507 0.627636 0.506471 O\n0.624738 0.623147 0.999231 O\n0.122095 0.368848 0.996709 O\n0.133152 0.380128 0.508617 O\n0.120067 0.869464 0.994933 O\n0.141756 0.882129 0.517970 O\n0.618053 0.369275 0.994738 O\n0.633237 0.379328 0.514208 O\n0.623665 0.874124 0.999057 O\n0.637064 0.889191 0.520872 O\n0.380145 0.124419 0.503732 O\n0.368336 0.119341 0.987817 O\n0.377277 0.622107 0.500797 O\n0.368188 0.618045 0.992557 O\n0.874033 0.124651 0.494353 O\n0.868014 0.117367 0.987545 O\n0.881281 0.628669 0.504140 O\n0.871047 0.617899 0.992205 O\n0.368698 0.369665 0.993533 O\n0.381509 0.380532 0.509283 O\n0.372126 0.874603 0.998168 O\n0.388427 0.881321 0.516378 O\n0.871194 0.369428 0.997189 O\n0.885443 0.377565 0.515389 O\n0.869467 0.868439 0.990249 O\n0.883664 0.880807 0.508130 O\n0.051765 0.056829 0.121532 O\n0.061408 0.093388 0.637157 O\n0.062313 0.561486 0.121779 O\n0.091192 0.590025 0.643684 O\n0.557087 0.068168 0.120371 O\n0.563996 0.099808 0.639582 O\n0.556354 0.563260 0.121473 O\n0.562707 0.579785 0.634130 O\n0.443290 0.428994 0.378860 O\n0.430517 0.433969 0.864804 O\n0.442743 0.929061 0.381409 O\n0.434178 0.919558 0.856517 O\n0.937919 0.426099 0.377969 O\n0.932935 0.403372 0.865939 O\n0.949144 0.932891 0.372145 O\n0.937011 0.919935 0.856361 O\n0.307904 0.303822 0.121314 O\n0.319406 0.306528 0.637028 O\n0.306984 0.800998 0.119904 O\n0.340221 0.797201 0.641187 O\n0.804720 0.301179 0.119801 O\n0.826081 0.280907 0.631900 O\n0.822257 0.816492 0.124615 O\n0.849022 0.809255 0.645963 O\n0.188967 0.192456 0.374446 O\n0.174842 0.188147 0.862996 O\n0.192572 0.697976 0.381165 O\n0.194193 0.687091 0.861847 O\n0.689269 0.199511 0.377630 O\n0.673246 0.184928 0.861361 O\n0.686938 0.695750 0.378290 O\n0.671979 0.676444 0.866247 O\n0.491752 0.002663 0.250915 O\n0.408941 0.099721 0.747886 O\n0.494375 0.497440 0.250102 O\n0.415743 0.577497 0.737815 O\n0.944540 0.099312 0.264255 O\n0.911195 0.110102 0.747999 O\n0.993063 0.499169 0.251767 O\n0.974426 0.514197 0.748180 O\n0.234310 0.477727 0.256056 O\n0.172035 0.390888 0.749411 O\n0.238187 0.985662 0.249394 O\n0.197136 0.954654 0.735801 O\n0.744374 0.495593 0.250843 O\n0.718542 0.463342 0.740352 O\n0.736918 0.991841 0.246560 O\n0.698480 0.957628 0.736289 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.044701050062323,
"density_atomic": 0.0687058465479198,
"volume": 2095.891503200755,
"volume_molar": 8.76510670136315,
"formula_full": "K20 Na12 Ta12 Nb20 O80",
"formula_reduced": "K5Na3Ta3Nb5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1152.93955864,
"energy_per_atom": -8.006524712777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1097.97955864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2691874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.162000Z",
"spacegroup": 1
}
]
}