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{
"id": "mp-686253",
"created_at": "2022-09-04T14:46:00.044077Z",
"structure_string": "K16 Yb8 Ti8 P24 O96\n1.0\n10.316284 0.000000 0.000000\n-0.033300 10.391402 0.000000\n-0.007501 -0.014802 20.689168\nYb K Ti P O\n8 16 8 24 96\ndirect\n0.902152 0.396764 0.699402 Yb\n0.904588 0.393782 0.201474 Yb\n0.827781 0.160206 0.413126 Yb\n0.591600 0.607788 0.949079 Yb\n0.333132 0.327043 0.081119 Yb\n0.334702 0.330142 0.584578 Yb\n0.166566 0.672744 0.831706 Yb\n0.167616 0.668905 0.330525 Yb\n0.955446 0.542918 0.523688 K\n0.951561 0.546466 0.023971 K\n0.819613 0.813118 0.841924 K\n0.824464 0.819178 0.340773 K\n0.681801 0.184949 0.590441 K\n0.680207 0.187400 0.091176 K\n0.547172 0.453501 0.773574 K\n0.547399 0.451750 0.272529 K\n0.452856 0.952750 0.976337 K\n0.454227 0.956810 0.476347 K\n0.315701 0.674891 0.660123 K\n0.317088 0.675509 0.160098 K\n0.177186 0.322434 0.409934 K\n0.183724 0.325187 0.909756 K\n0.047046 0.047716 0.726868 K\n0.046023 0.047964 0.227353 K\n0.835466 0.166070 0.916539 Ti\n0.665075 0.834634 0.667235 Ti\n0.663754 0.833863 0.166345 Ti\n0.604689 0.608814 0.447373 Ti\n0.393970 0.103027 0.803391 Ti\n0.396424 0.104886 0.303628 Ti\n0.108994 0.895842 0.553190 Ti\n0.105724 0.896922 0.053458 Ti\n0.979121 0.721144 0.680353 P\n0.978299 0.721291 0.180702 P\n0.869101 0.474344 0.858562 P\n0.864568 0.491736 0.358898 P\n0.788889 0.867049 0.512186 P\n0.795046 0.882597 0.010870 P\n0.704626 0.117067 0.760909 P\n0.700841 0.112123 0.255138 P\n0.626035 0.529092 0.603409 P\n0.629908 0.525083 0.108372 P\n0.521762 0.278558 0.930568 P\n0.512731 0.294361 0.434506 P\n0.487505 0.797426 0.806257 P\n0.492949 0.793650 0.310832 P\n0.378789 0.008467 0.647126 P\n0.378671 0.008056 0.147908 P\n0.280611 0.636382 0.996641 P\n0.291142 0.631155 0.493159 P\n0.217754 0.363982 0.746982 P\n0.218877 0.362885 0.246095 P\n0.131943 0.987710 0.396127 P\n0.121125 0.991567 0.897126 P\n0.018401 0.201159 0.559750 P\n0.011915 0.203190 0.056669 P\n0.999482 0.545182 0.868101 O\n0.980345 0.581739 0.369249 O\n0.986180 0.583086 0.655802 O\n0.984545 0.582956 0.156482 O\n0.958622 0.270200 0.617780 O\n0.946385 0.278487 0.110551 O\n0.936095 0.831036 0.512459 O\n0.941536 0.843503 0.012503 O\n0.926246 0.225701 0.503279 O\n0.919296 0.215380 0.996159 O\n0.887046 0.328747 0.879046 O\n0.900473 0.355291 0.378613 O\n0.835013 0.764574 0.690767 O\n0.834156 0.765568 0.190134 O\n0.819300 0.483800 0.789423 O\n0.813017 0.497150 0.289823 O\n0.779666 0.222737 0.726037 O\n0.776473 0.221306 0.223718 O\n0.780359 0.008204 0.969990 O\n0.760875 0.986576 0.472358 O\n0.774618 0.541663 0.904577 O\n0.754496 0.545513 0.405386 O\n0.758851 0.093549 0.830540 O\n0.752407 0.073308 0.321006 O\n0.738177 0.888209 0.582706 O\n0.740851 0.904067 0.080658 O\n0.737958 0.461469 0.636829 O\n0.725637 0.458797 0.153504 O\n0.719355 0.991803 0.719127 O\n0.711066 0.993566 0.208414 O\n0.719385 0.778388 0.975935 O\n0.710082 0.755005 0.479791 O\n0.654429 0.529569 0.528844 O\n0.677732 0.517517 0.038771 O\n0.666181 0.234275 0.939810 O\n0.647081 0.246253 0.452934 O\n0.611475 0.670000 0.129601 O\n0.609643 0.670311 0.628416 O\n0.579960 0.783779 0.745954 O\n0.588024 0.780217 0.251848 O\n0.558168 0.156175 0.762531 O\n0.554897 0.153341 0.259234 O\n0.553810 0.722813 0.860171 O\n0.555382 0.714108 0.367470 O\n0.515754 0.416880 0.905889 O\n0.517350 0.441651 0.416237 O\n0.500447 0.453610 0.118312 O\n0.502023 0.454083 0.617050 O\n0.495859 0.912250 0.141604 O\n0.498128 0.915988 0.640450 O\n0.478300 0.941509 0.827879 O\n0.485137 0.937595 0.332493 O\n0.457500 0.185944 0.879671 O\n0.458668 0.214296 0.375730 O\n0.418421 0.691544 0.000449 O\n0.438654 0.670480 0.489171 O\n0.447234 0.257338 0.993349 O\n0.417611 0.269685 0.489857 O\n0.416160 0.138973 0.121669 O\n0.416819 0.139810 0.620928 O\n0.353720 0.746425 0.787702 O\n0.361199 0.741134 0.291926 O\n0.334043 0.015517 0.719279 O\n0.335061 0.014561 0.220500 O\n0.311287 0.255744 0.773318 O\n0.310361 0.252675 0.272453 O\n0.269339 0.520288 0.540241 O\n0.262686 0.518857 0.040624 O\n0.266816 0.946498 0.106627 O\n0.267034 0.946231 0.606091 O\n0.256382 0.402376 0.678423 O\n0.256660 0.398636 0.177351 O\n0.243739 0.600840 0.927442 O\n0.242098 0.597425 0.426130 O\n0.232228 0.053958 0.856025 O\n0.251899 0.044030 0.357828 O\n0.236344 0.480936 0.791629 O\n0.239208 0.478334 0.290865 O\n0.213394 0.748348 0.522406 O\n0.186859 0.744076 0.023389 O\n0.165374 0.984803 0.969451 O\n0.168588 0.980922 0.469755 O\n0.153405 0.249261 0.543011 O\n0.145249 0.253285 0.037615 O\n0.084186 0.859773 0.871368 O\n0.096953 0.854292 0.371873 O\n0.054344 0.743610 0.742869 O\n0.053771 0.743369 0.243097 O\n0.079300 0.310552 0.749317 O\n0.080659 0.309433 0.249567 O\n0.043761 0.811543 0.628194 O\n0.042152 0.813877 0.129624 O\n0.024879 0.053231 0.577473 O\n0.021119 0.058856 0.078192 O\n0.001097 0.083580 0.890565 O\n0.021611 0.082123 0.384513 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
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"K",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti-Yb",
"density": 3.4980387959854613,
"density_atomic": 0.0685335338273059,
"volume": 2217.8923442502896,
"volume_molar": 8.787144662895802,
"formula_full": "K16 Yb8 Ti8 P24 O96",
"formula_reduced": "K2YbTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1143.4160621,
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"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 8.0038293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.536000Z",
"spacegroup": 1
},
{
"id": "mp-1076887",
"created_at": "2022-09-04T14:44:14.142255Z",
"structure_string": "K20 Na12 Ta4 Nb28 O80\n1.0\n-0.019122 0.011368 11.535947\n11.607593 -0.026591 -0.019038\n-5.831720 15.766947 -5.743311\nK Na Ta Nb O\n20 12 4 28 80\ndirect\n0.304799 0.064186 0.121096 K\n0.311955 0.563108 0.114997 K\n0.796641 0.061051 0.107869 K\n0.811670 0.561853 0.120499 K\n0.813076 0.570228 0.621571 K\n0.201847 0.935921 0.389042 K\n0.190989 0.930684 0.878534 K\n0.691766 0.442139 0.383814 K\n0.684709 0.423917 0.879019 K\n0.694620 0.938190 0.382016 K\n0.689563 0.919055 0.875357 K\n0.046481 0.296308 0.111302 K\n0.062063 0.797170 0.116352 K\n0.555216 0.311757 0.120087 K\n0.561141 0.806279 0.119885 K\n0.438395 0.194397 0.382073 K\n0.453008 0.703198 0.390250 K\n0.446766 0.703506 0.889311 K\n0.948626 0.693458 0.382127 K\n0.936166 0.694057 0.876985 K\n0.297636 0.076711 0.604628 Na\n0.302235 0.569202 0.602109 Na\n0.801396 0.067270 0.599557 Na\n0.203749 0.440823 0.404448 Na\n0.200449 0.431274 0.896410 Na\n0.049929 0.281183 0.605096 Na\n0.058416 0.792809 0.607904 Na\n0.553946 0.288403 0.603704 Na\n0.555413 0.788893 0.608263 Na\n0.442309 0.210642 0.896275 Na\n0.956778 0.215600 0.406345 Na\n0.948314 0.211733 0.898905 Na\n0.999089 0.998229 0.000398 Ta\n0.999459 0.496190 0.999114 Ta\n0.499172 0.999641 0.998859 Ta\n0.250528 0.747475 0.999010 Ta\n0.004242 0.001364 0.501583 Nb\n0.007623 0.502689 0.504119 Nb\n0.507421 0.004233 0.507267 Nb\n0.499976 0.497971 0.997354 Nb\n0.506523 0.501748 0.503122 Nb\n0.249662 0.249545 0.999255 Nb\n0.255928 0.254123 0.504224 Nb\n0.258639 0.752889 0.504763 Nb\n0.744706 0.247175 0.997106 Nb\n0.755783 0.250229 0.501385 Nb\n0.750704 0.746201 0.000536 Nb\n0.758154 0.753084 0.503834 Nb\n0.096344 0.090713 0.254070 Nb\n0.085280 0.086803 0.746533 Nb\n0.145382 0.581249 0.253883 Nb\n0.139489 0.567504 0.749646 Nb\n0.626684 0.107602 0.250920 Nb\n0.582685 0.079734 0.745951 Nb\n0.618053 0.610760 0.250948 Nb\n0.590503 0.571001 0.744376 Nb\n0.346292 0.412418 0.253239 Nb\n0.341979 0.424921 0.746234 Nb\n0.370814 0.891254 0.253589 Nb\n0.371968 0.927629 0.745990 Nb\n0.872556 0.391734 0.251877 Nb\n0.865610 0.391474 0.747205 Nb\n0.897955 0.927924 0.253464 Nb\n0.874966 0.936211 0.747773 Nb\n0.126241 0.127478 0.502472 O\n0.117654 0.117381 0.995864 O\n0.132114 0.625056 0.501796 O\n0.121372 0.615992 0.987744 O\n0.629839 0.127681 0.502997 O\n0.612912 0.118462 0.989276 O\n0.631898 0.630922 0.505186 O\n0.628187 0.624611 0.999715 O\n0.121093 0.368962 0.993392 O\n0.134113 0.380920 0.509346 O\n0.121512 0.870270 0.995317 O\n0.139821 0.881174 0.514939 O\n0.619810 0.369672 0.995269 O\n0.632554 0.379822 0.510362 O\n0.621775 0.876856 0.999396 O\n0.640504 0.886719 0.518568 O\n0.378600 0.127812 0.503652 O\n0.370624 0.121797 0.993012 O\n0.378772 0.624037 0.502271 O\n0.367367 0.624128 0.992784 O\n0.876836 0.121737 0.492899 O\n0.871953 0.113328 0.988706 O\n0.883642 0.627050 0.502737 O\n0.878698 0.617359 0.997273 O\n0.370117 0.370355 0.994915 O\n0.379827 0.378663 0.508156 O\n0.371669 0.875427 0.997802 O\n0.388272 0.882230 0.515329 O\n0.875597 0.371356 0.997577 O\n0.889044 0.378661 0.512565 O\n0.873429 0.869905 0.991820 O\n0.886224 0.881021 0.509249 O\n0.052761 0.058551 0.125684 O\n0.061024 0.090771 0.635347 O\n0.075233 0.556857 0.126777 O\n0.092007 0.591611 0.643666 O\n0.559868 0.068929 0.122483 O\n0.568226 0.102315 0.642108 O\n0.560673 0.564213 0.125023 O\n0.570751 0.583684 0.636438 O\n0.436977 0.434274 0.373361 O\n0.428544 0.435575 0.861174 O\n0.441851 0.933408 0.377918 O\n0.434042 0.920665 0.857820 O\n0.942512 0.425828 0.375426 O\n0.932130 0.412240 0.866912 O\n0.948772 0.925484 0.369609 O\n0.938082 0.920266 0.856182 O\n0.303722 0.316935 0.128906 O\n0.316327 0.304074 0.636196 O\n0.308813 0.806718 0.121599 O\n0.341310 0.796198 0.642356 O\n0.807834 0.304653 0.123333 O\n0.834746 0.283525 0.634198 O\n0.828133 0.819644 0.131353 O\n0.852504 0.807353 0.645526 O\n0.183518 0.189218 0.373209 O\n0.176259 0.183360 0.862131 O\n0.196972 0.690055 0.373065 O\n0.194526 0.690256 0.859984 O\n0.688482 0.197431 0.373510 O\n0.674536 0.179974 0.859604 O\n0.691280 0.696618 0.377967 O\n0.675709 0.671372 0.862072 O\n0.484603 0.012951 0.248671 O\n0.409669 0.097560 0.747023 O\n0.479877 0.519846 0.252033 O\n0.417196 0.574001 0.735794 O\n0.932131 0.105768 0.264813 O\n0.912012 0.106406 0.748702 O\n0.981992 0.515513 0.248121 O\n0.970532 0.520788 0.748096 O\n0.183697 0.416622 0.266114 O\n0.168579 0.395023 0.748788 O\n0.229703 0.982121 0.250617 O\n0.196709 0.953934 0.734796 O\n0.739588 0.493524 0.251383 O\n0.701237 0.438427 0.735044 O\n0.732290 0.981492 0.249289 O\n0.697753 0.950406 0.733935 O\n",
"nsites": 144,
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"elements": [
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"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 4.456189333750333,
"density_atomic": 0.06823907354022032,
"volume": 2110.227946091999,
"volume_molar": 8.825062310452576,
"formula_full": "K20 Na12 Ta4 Nb28 O80",
"formula_reduced": "K5Na3TaNb7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1132.4488402,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:25.273000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:45:43.385942Z",
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{
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{
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"updated_at": "2021-11-28T01:35:11.194000Z",
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},
{
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}
]
}