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{
"id": "mp-1193408",
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},
{
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"created_at": "2022-09-04T14:45:58.943928Z",
"structure_string": "Rb1 La1 Mg6 O8\n1.0\n9.376935 0.000000 0.000000\n0.000000 4.717182 0.000000\n0.000000 0.000000 4.717182\nRb La Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.274541 0.000000 0.500000 Mg\n0.725459 -0.000000 0.500000 Mg\n0.274541 0.500000 -0.000000 Mg\n0.725459 0.500000 0.000000 Mg\n0.240133 0.000000 0.000000 O\n0.759867 -0.000000 -0.000000 O\n0.253059 0.500000 0.500000 O\n0.746941 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Rb1 La1 Mg6 O8",
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},
{
"id": "mp-8414",
"created_at": "2022-09-04T14:46:04.557747Z",
"structure_string": "K2 Hf1 F6\n1.0\n0.000000 4.379956 4.379956\n4.379956 0.000000 4.379956\n4.379956 4.379956 0.000000\nK Hf F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hf\n0.771341 0.228659 0.771341 F\n0.228659 0.228659 0.771341 F\n0.771341 0.771341 0.228659 F\n0.228659 0.771341 0.228659 F\n0.228659 0.771341 0.771341 F\n0.771341 0.228659 0.228659 F\n",
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{
"id": "mp-1234462",
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"structure_string": "Mg1 Zr2 H10 S6 O28\n1.0\n5.323547 0.122394 -0.021531\n-0.498131 8.869272 -0.273396\n0.159439 0.262444 12.706069\nMg Zr H S O\n1 2 10 6 28\ndirect\n0.754638 0.584014 0.273156 Mg\n0.759936 0.895924 0.816733 Zr\n0.214451 0.105699 0.170698 Zr\n0.429782 0.674480 0.560647 H\n0.595517 0.346505 0.476029 H\n0.274442 0.840851 0.538767 H\n0.679071 0.173416 0.482961 H\n0.430315 0.755910 0.443929 H\n0.520687 0.250385 0.589369 H\n0.130824 0.377737 0.826681 H\n0.970695 0.601089 0.088146 H\n0.327282 0.431513 0.907566 H\n0.727431 0.499423 0.072588 H\n0.765763 0.618927 0.701836 S\n0.261880 0.386842 0.294573 S\n0.262996 0.061900 0.675321 S\n0.713001 0.946429 0.322643 S\n0.254270 0.802785 0.992900 S\n0.715534 0.202477 0.005190 S\n0.896288 0.773646 0.680278 O\n0.175409 0.235450 0.332784 O\n0.586232 0.581132 0.616509 O\n0.505286 0.439015 0.344030 O\n0.940922 0.502394 0.717603 O\n0.076362 0.502313 0.317354 O\n0.623153 0.664280 0.802679 O\n0.306976 0.361387 0.179207 O\n0.232781 0.994046 0.570268 O\n0.709993 0.011791 0.427408 O\n0.025883 0.053683 0.737935 O\n0.962892 0.961598 0.269834 O\n0.352001 0.219969 0.667526 O\n0.645812 0.780393 0.329607 O\n0.456557 0.974438 0.735284 O\n0.523143 0.016199 0.253520 O\n0.065332 0.829079 0.908971 O\n0.903367 0.174663 0.093184 O\n0.780914 0.109415 0.914041 O\n0.181529 0.899101 0.086349 O\n0.245530 0.646797 0.025826 O\n0.708213 0.360643 0.983963 O\n0.505502 0.853866 0.954458 O\n0.469256 0.143582 0.050019 O\n0.226921 0.343138 0.886233 O\n0.802829 0.577236 0.121124 O\n0.320810 0.735841 0.506003 O\n0.656590 0.270026 0.524311 O\n",
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"elements": [
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"formula_full": "Mg1 Zr2 H10 S6 O28",
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},
{
"id": "mp-1245300",
"created_at": "2022-09-04T14:45:55.907977Z",
"structure_string": "Zn50 S50\n1.0\n14.173540 -0.125180 -1.117208\n-0.175867 12.720297 -0.625824\n-1.084199 -0.656138 13.630654\nZn S\n50 50\ndirect\n0.764807 0.884174 0.145733 Zn\n0.500243 0.362760 0.471527 Zn\n0.389913 0.045494 0.535395 Zn\n0.993628 0.493445 0.989219 Zn\n0.218430 0.188847 0.558545 Zn\n0.857652 0.674510 0.922367 Zn\n0.749514 0.501559 0.060077 Zn\n0.123691 0.669455 0.446565 Zn\n0.915639 0.580096 0.501708 Zn\n0.186402 0.324559 0.009273 Zn\n0.341328 0.051378 0.276736 Zn\n0.250035 0.579452 0.101231 Zn\n0.570831 0.915019 0.277260 Zn\n0.896560 0.064747 0.211309 Zn\n0.990728 0.100853 0.772602 Zn\n0.381238 0.739145 0.545795 Zn\n0.175329 0.950609 0.722106 Zn\n0.511089 0.550416 0.709750 Zn\n0.875393 0.235808 0.017479 Zn\n0.773270 0.989197 0.946796 Zn\n0.991995 0.083408 0.478712 Zn\n0.897107 0.742716 0.344916 Zn\n0.308988 0.648258 0.905156 Zn\n0.550010 0.170215 0.960042 Zn\n0.557745 0.880030 0.965603 Zn\n0.902255 0.265847 0.537890 Zn\n0.701120 0.148805 0.169457 Zn\n0.025186 0.642462 0.194248 Zn\n0.246953 0.634475 0.715824 Zn\n0.800465 0.014799 0.624608 Zn\n0.089599 0.013335 0.007427 Zn\n0.784815 0.864993 0.717720 Zn\n0.793285 0.567168 0.695538 Zn\n0.408031 0.299111 0.160807 Zn\n0.271650 0.461743 0.543377 Zn\n0.452526 0.441383 0.956679 Zn\n0.533367 0.483149 0.318549 Zn\n0.186537 0.511348 0.827147 Zn\n0.342451 0.974988 0.729323 Zn\n0.733585 0.179209 0.771885 Zn\n0.031500 0.422144 0.613298 Zn\n0.185789 0.878681 0.077471 Zn\n0.033417 0.314789 0.435335 Zn\n0.985639 0.785303 0.650170 Zn\n0.147441 0.951945 0.327068 Zn\n0.676340 0.623432 0.170403 Zn\n0.488357 0.254770 0.717189 Zn\n0.565359 0.991084 0.751804 Zn\n0.239163 0.455773 0.315187 Zn\n0.569745 0.206138 0.302157 Zn\n0.287057 0.732550 0.049726 S\n0.867816 0.452795 0.595438 S\n0.998576 0.673721 0.026077 S\n0.669815 0.518009 0.772702 S\n0.475470 0.615491 0.920708 S\n0.846878 0.229742 0.179637 S\n0.470248 0.010313 0.883534 S\n0.820604 0.096567 0.469660 S\n0.852172 0.405252 0.974012 S\n0.701324 0.612273 0.910208 S\n0.192787 0.332927 0.421542 S\n0.402808 0.679984 0.702288 S\n0.537931 0.324275 0.880255 S\n0.722993 0.156649 0.933310 S\n0.751801 0.778537 0.259852 S\n0.326030 0.139549 0.129601 S\n0.141088 0.505864 0.179417 S\n0.566032 0.256218 0.133625 S\n0.990136 0.141312 0.941370 S\n0.437942 0.401046 0.610128 S\n0.280415 0.609175 0.448448 S\n0.089797 0.402801 0.891342 S\n0.449547 0.902489 0.603493 S\n0.092927 0.114265 0.623084 S\n0.184216 0.183440 0.097468 S\n0.866421 0.192010 0.692029 S\n0.336867 0.421109 0.052387 S\n0.595253 0.644664 0.322126 S\n0.187977 0.413843 0.670097 S\n0.394101 0.389072 0.317460 S\n0.108185 0.675127 0.615456 S\n0.905283 0.556851 0.268613 S\n0.264250 0.081638 0.424964 S\n0.502178 0.063083 0.353681 S\n0.057703 0.779367 0.330864 S\n0.350087 0.155462 0.676615 S\n0.262190 0.888133 0.242902 S\n0.537876 0.723817 0.039108 S\n0.867727 0.746796 0.510317 S\n0.598844 0.132871 0.663229 S\n0.623123 0.974700 0.126528 S\n0.875896 0.715858 0.762228 S\n0.883308 0.935624 0.069833 S\n0.031992 0.079924 0.326109 S\n0.006788 0.509712 0.385280 S\n0.756624 0.046544 0.323361 S\n0.671783 0.875269 0.832110 S\n0.030389 0.923687 0.770597 S\n0.494988 0.762254 0.312238 S\n0.632434 0.358725 0.400206 S\n",
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{
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"structure_string": "As8 Se4 S8\n1.0\n10.449304 0.000000 0.000000\n0.000000 4.308024 0.000000\n0.000000 2.939120 11.830888\nAs Se S\n8 4 8\ndirect\n0.305785 0.332213 0.246227 As\n0.194215 0.332213 0.746227 As\n0.694215 0.667787 0.753773 As\n0.805785 0.667787 0.253773 As\n0.181634 0.751165 0.003093 As\n0.318366 0.751165 0.503093 As\n0.818366 0.248835 0.996907 As\n0.681634 0.248835 0.496907 As\n0.097712 0.297445 0.153233 Se\n0.402288 0.297445 0.653233 Se\n0.902288 0.702555 0.846767 Se\n0.597712 0.702555 0.346767 Se\n0.196748 0.526335 0.381844 S\n0.303252 0.526335 0.881844 S\n0.803252 0.473665 0.618156 S\n0.696748 0.473665 0.118156 S\n0.364642 0.769803 0.103938 S\n0.135358 0.769803 0.603938 S\n0.635358 0.230197 0.896062 S\n0.864642 0.230197 0.396062 S\n",
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{
"id": "mp-1235066",
"created_at": "2022-09-04T14:45:55.409655Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.268023 -0.219060 -0.194325\n-3.323697 5.318686 0.194307\n-0.482917 0.278810 15.040217\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.306865 0.693147 0.377649 Ba\n0.315636 0.684374 0.796246 Ba\n0.656875 0.343129 0.641683 Ba\n0.652619 0.347398 0.926417 Ba\n0.357249 0.642763 0.058173 Ba\n0.713122 0.286903 0.197919 Ba\n0.499584 0.500387 0.272318 Li\n0.003116 0.996897 0.814586 Nb\n0.008156 0.991807 0.185168 Nb\n0.005701 0.994312 0.004584 Ir\n0.640118 0.359879 0.409812 Cl\n0.304751 0.695257 0.582968 Cl\n0.175128 0.296374 0.911462 O\n0.334227 0.149952 0.763485 O\n0.156676 0.317717 0.250190 O\n0.850071 0.665787 0.763485 O\n0.852055 0.147957 0.745852 O\n0.820271 0.685583 0.096451 O\n0.159851 0.840077 0.251588 O\n0.314416 0.179727 0.096464 O\n0.852176 0.147822 0.077098 O\n0.703638 0.824883 0.911458 O\n0.682250 0.843297 0.250178 O\n0.156281 0.843739 0.927264 O\n",
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{
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"id": "mp-1046542",
"created_at": "2022-09-04T14:46:04.444618Z",
"structure_string": "Sb2 F10\n1.0\n1.825879 -5.668548 0.000000\n1.825879 5.668548 0.000000\n0.000000 0.000000 8.550960\nSb F\n2 10\ndirect\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.516294 0.483706 0.250000 F\n0.483706 0.516294 0.750000 F\n0.928376 0.071624 0.590353 F\n0.071624 0.928376 0.409647 F\n0.657872 0.342128 0.931505 F\n0.342128 0.657872 0.068495 F\n0.342128 0.657872 0.431505 F\n0.657872 0.342128 0.568495 F\n0.928376 0.071624 0.909647 F\n0.071624 0.928376 0.090353 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sb",
"F"
],
"chemical_system": "F-Sb",
"density": 4.06680684545421,
"density_atomic": 0.06779420204014254,
"volume": 177.0062872470203,
"volume_molar": 8.88297314338791,
"formula_full": "Sb2 F10",
"formula_reduced": "SbF5",
"formula_anonymous": "AB5",
"energy": -55.13436722,
"energy_per_atom": -4.5945306016666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.51436722,
"band_gap": 1.743,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.551000Z",
"spacegroup": 63
}
]
}