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{
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"results": [
{
"id": "mp-1195451",
"created_at": "2022-09-04T14:43:55.939619Z",
"structure_string": "Rb12 U6 Sb4 P16 S64\n1.0\n-7.501635 -13.006110 0.013441\n7.512805 -13.012559 -0.000000\n-0.009790 -8.680692 15.329977\nRb U Sb P S\n12 6 4 16 64\ndirect\n0.864061 0.240203 0.588898 Rb\n0.240167 0.306855 0.588939 Rb\n0.306864 0.864046 0.588942 Rb\n0.364061 0.806838 0.088898 Rb\n0.806864 0.740148 0.088942 Rb\n0.740167 0.364039 0.088939 Rb\n0.135988 0.759824 0.411047 Rb\n0.759871 0.693134 0.411046 Rb\n0.693160 0.135906 0.411106 Rb\n0.635988 0.193142 0.911047 Rb\n0.193160 0.259828 0.911106 Rb\n0.259871 0.635948 0.911046 Rb\n0.082204 0.250166 0.249811 U\n0.249954 0.418278 0.250016 U\n0.418256 0.081727 0.250179 U\n0.582204 0.917817 0.749811 U\n0.918257 0.749837 0.750179 U\n0.749954 0.581751 0.750016 U\n0.461223 0.460749 0.616975 Sb\n0.961223 0.961053 0.116975 Sb\n0.538739 0.539292 0.383026 Sb\n0.038739 0.038943 0.883026 Sb\n0.191222 0.191373 0.425989 P\n0.691222 0.691416 0.925989 P\n0.808502 0.808663 0.574001 P\n0.308502 0.308834 0.074001 P\n0.541360 0.187468 0.665340 P\n0.187850 0.605886 0.665094 P\n0.605956 0.541241 0.664971 P\n0.041360 0.105833 0.165340 P\n0.105956 0.687832 0.164971 P\n0.687850 0.041169 0.165094 P\n0.458919 0.812155 0.334786 P\n0.812491 0.394093 0.334787 P\n0.394067 0.458693 0.335033 P\n0.958919 0.894141 0.834786 P\n0.894067 0.312207 0.835033 P\n0.312491 0.958629 0.834787 P\n0.085148 0.336130 0.367648 S\n0.336179 0.210933 0.367351 S\n0.210907 0.085556 0.367651 S\n0.585148 0.711074 0.867648 S\n0.710907 0.835886 0.867651 S\n0.836179 0.585537 0.867351 S\n0.914711 0.663997 0.632430 S\n0.663818 0.788989 0.632590 S\n0.789166 0.914436 0.632434 S\n0.414711 0.288862 0.132430 S\n0.289166 0.163964 0.132434 S\n0.163818 0.414603 0.132590 S\n0.896533 0.231216 0.373078 S\n0.230928 0.499060 0.372954 S\n0.498953 0.896810 0.372838 S\n0.396533 0.999173 0.873078 S\n0.998953 0.731398 0.872838 S\n0.730928 0.397058 0.872954 S\n0.103276 0.768614 0.627117 S\n0.769033 0.501004 0.627054 S\n0.500795 0.103370 0.626965 S\n0.603276 0.000993 0.127117 S\n0.000795 0.268870 0.126965 S\n0.269033 0.602909 0.127054 S\n0.400318 0.304026 0.717026 S\n0.303733 0.578743 0.716968 S\n0.578632 0.400583 0.716904 S\n0.900318 0.078631 0.217026 S\n0.078632 0.803881 0.216904 S\n0.803733 0.900556 0.216968 S\n0.599706 0.695987 0.283006 S\n0.696140 0.421396 0.283066 S\n0.421313 0.599464 0.283024 S\n0.099706 0.921300 0.783006 S\n0.921313 0.196199 0.783024 S\n0.196140 0.099398 0.783065 S\n0.633748 0.262195 0.564654 S\n0.262758 0.539332 0.564586 S\n0.539321 0.633192 0.564824 S\n0.133748 0.039403 0.064654 S\n0.039321 0.762663 0.064824 S\n0.762758 0.133324 0.064586 S\n0.366329 0.737586 0.435434 S\n0.737414 0.460626 0.435287 S\n0.460685 0.366751 0.435175 S\n0.866329 0.960651 0.935434 S\n0.960685 0.237389 0.935175 S\n0.237414 0.866673 0.935287 S\n0.609504 0.078189 0.764650 S\n0.077726 0.548041 0.764718 S\n0.547372 0.609582 0.764702 S\n0.109504 0.047657 0.264650 S\n0.047372 0.578344 0.264702 S\n0.577726 0.109516 0.264717 S\n0.390461 0.921952 0.235456 S\n0.922084 0.452241 0.235173 S\n0.452508 0.390449 0.235315 S\n0.890461 0.952132 0.735456 S\n0.952508 0.421727 0.735315 S\n0.422084 0.890502 0.735173 S\n0.148098 0.148253 0.555181 S\n0.648098 0.648468 0.055181 S\n0.851813 0.851730 0.444854 S\n0.351813 0.351603 0.944854 S\n",
"nsites": 102,
"nelements": 5,
"elements": [
"Rb",
"U",
"Sb",
"P",
"S"
],
"chemical_system": "P-Rb-S-Sb-U",
"density": 3.0445972269779515,
"density_atomic": 0.034073906845511204,
"volume": 2993.49295231865,
"volume_molar": 17.67376070875576,
"formula_full": "Rb12 U6 Sb4 P16 S64",
"formula_reduced": "Rb6U3Sb2(PS4)8",
"formula_anonymous": "A2B3C6D8E32",
"energy": -555.01904459,
"energy_per_atom": -5.441363182254902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.82704459,
"band_gap": 0.1975000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0218731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.032000Z",
"spacegroup": 167
},
{
"id": "mp-648264",
"created_at": "2022-09-04T14:42:05.163417Z",
"structure_string": "Os24 C68 S8 O68\n1.0\n11.421261 0.000000 0.000000\n0.000000 14.796962 0.000000\n0.000000 0.000000 17.706865\nOs C S O\n24 68 8 68\ndirect\n0.037446 0.509644 0.925727 Os\n0.753146 0.090934 0.096606 Os\n0.626290 0.806614 0.105456 Os\n0.545250 0.933022 0.684448 Os\n0.275458 0.568329 0.802967 Os\n0.873710 0.193386 0.605456 Os\n0.976002 0.094207 0.731005 Os\n0.454750 0.433022 0.815552 Os\n0.962554 0.009644 0.574273 Os\n0.126290 0.693386 0.894544 Os\n0.775458 0.931671 0.197033 Os\n0.224542 0.431671 0.302967 Os\n0.246854 0.590934 0.403394 Os\n0.253146 0.409066 0.903394 Os\n0.724542 0.068329 0.697033 Os\n0.023998 0.594207 0.768995 Os\n0.537446 0.990356 0.074273 Os\n0.045250 0.566978 0.315552 Os\n0.373710 0.306614 0.394544 Os\n0.954750 0.066978 0.184448 Os\n0.523998 0.905793 0.231005 Os\n0.746854 0.909066 0.596606 Os\n0.462554 0.490356 0.425727 Os\n0.476002 0.405793 0.268995 Os\n0.128360 0.626604 0.232671 C\n0.437221 0.988280 0.752678 C\n0.345563 0.378738 0.987267 C\n0.631318 0.372337 0.291641 C\n0.895400 0.845633 0.189967 C\n0.117116 0.973192 0.596615 C\n0.382884 0.026808 0.096615 C\n0.066073 0.392800 0.976490 C\n0.654437 0.878738 0.512733 C\n0.031654 0.029115 0.817977 C\n0.447667 0.298979 0.213671 C\n0.947667 0.201021 0.786329 C\n0.986432 0.762141 0.892304 C\n0.552333 0.798979 0.286329 C\n0.513257 0.502506 0.901944 C\n0.566073 0.107200 0.023510 C\n0.518218 0.429144 0.512509 C\n0.131318 0.127663 0.708359 C\n0.741881 0.214305 0.120023 C\n0.986743 0.497494 0.401944 C\n0.055217 0.167984 0.163614 C\n0.206907 0.433721 0.197640 C\n0.882884 0.473192 0.903385 C\n0.173078 0.750924 0.987007 C\n0.826922 0.250924 0.512993 C\n0.018218 0.070856 0.487491 C\n0.968346 0.529115 0.682023 C\n0.062779 0.011720 0.252678 C\n0.481782 0.929144 0.987491 C\n0.617116 0.526808 0.403385 C\n0.433927 0.607200 0.476490 C\n0.937221 0.511720 0.247322 C\n0.013257 0.997494 0.098056 C\n0.444783 0.832016 0.663614 C\n0.371640 0.373396 0.732671 C\n0.468346 0.970885 0.317977 C\n0.701728 0.716617 0.162264 C\n0.241881 0.285695 0.879977 C\n0.944783 0.667984 0.336386 C\n0.258119 0.714305 0.379977 C\n0.486743 0.002506 0.598056 C\n0.298272 0.216617 0.337736 C\n0.871640 0.126604 0.267329 C\n0.013568 0.262141 0.607696 C\n0.154437 0.621262 0.487267 C\n0.793093 0.933721 0.302360 C\n0.673078 0.749076 0.012993 C\n0.604600 0.154367 0.689967 C\n0.486432 0.737859 0.107696 C\n0.052333 0.701021 0.713671 C\n0.326922 0.249076 0.487007 C\n0.628360 0.873396 0.767329 C\n0.513568 0.237859 0.392304 C\n0.868682 0.627663 0.791641 C\n0.798272 0.283383 0.662264 C\n0.293093 0.566279 0.697640 C\n0.933927 0.892800 0.523510 C\n0.395400 0.654367 0.810033 C\n0.845563 0.121262 0.012733 C\n0.981782 0.570856 0.012509 C\n0.368682 0.872337 0.208359 C\n0.706907 0.066279 0.802360 C\n0.201728 0.783383 0.837736 C\n0.562779 0.488280 0.747322 C\n0.758119 0.785695 0.620023 C\n0.104600 0.345633 0.310033 C\n0.555217 0.332016 0.836386 C\n0.531654 0.470885 0.182023 C\n0.243768 0.567640 0.943747 S\n0.117879 0.451206 0.800602 S\n0.256232 0.432360 0.443747 S\n0.882121 0.951206 0.699398 S\n0.743768 0.932360 0.056253 S\n0.382121 0.548794 0.300602 S\n0.756232 0.067640 0.556253 S\n0.617879 0.048794 0.199398 S\n0.125220 0.974924 0.293927 O\n0.066814 0.990322 0.870365 O\n0.625220 0.525076 0.706073 O\n0.594757 0.859270 0.461659 O\n0.773142 0.647674 0.806626 O\n0.204015 0.790501 0.039921 O\n0.882248 0.727958 0.348642 O\n0.795985 0.290501 0.460079 O\n0.943956 0.607618 0.065327 O\n0.550908 0.543511 0.951885 O\n0.433186 0.009678 0.370365 O\n0.733000 0.291489 0.133128 O\n0.273142 0.852326 0.193374 O\n0.027939 0.293477 0.314832 O\n0.069345 0.766282 0.678731 O\n0.726858 0.352326 0.306626 O\n0.675029 0.840173 0.817991 O\n0.449092 0.043511 0.548115 O\n0.961318 0.830855 0.486533 O\n0.972061 0.793477 0.185168 O\n0.430655 0.233718 0.178731 O\n0.094757 0.640730 0.538341 O\n0.905037 0.809485 0.892765 O\n0.594963 0.190515 0.392765 O\n0.556044 0.392382 0.565327 O\n0.288046 0.052041 0.108006 O\n0.472061 0.706523 0.814832 O\n0.461318 0.669145 0.513467 O\n0.905243 0.140730 0.961659 O\n0.566814 0.509678 0.129635 O\n0.711954 0.552041 0.391994 O\n0.324971 0.340173 0.682009 O\n0.056044 0.107618 0.434673 O\n0.211954 0.947959 0.608006 O\n0.788046 0.447959 0.891994 O\n0.692674 0.062412 0.867710 O\n0.807326 0.937588 0.367710 O\n0.233000 0.208511 0.866872 O\n0.192674 0.437588 0.132290 O\n0.094963 0.309485 0.607235 O\n0.038682 0.330855 0.013467 O\n0.538682 0.169145 0.986533 O\n0.307326 0.562412 0.632290 O\n0.617752 0.272042 0.848642 O\n0.374780 0.025076 0.793927 O\n0.527939 0.206523 0.685168 O\n0.295985 0.209499 0.539921 O\n0.405037 0.690515 0.107235 O\n0.569345 0.733718 0.321269 O\n0.117752 0.227958 0.151358 O\n0.226858 0.147674 0.693374 O\n0.824971 0.159827 0.317991 O\n0.443956 0.892382 0.934673 O\n0.267000 0.791489 0.366872 O\n0.243153 0.842011 0.803165 O\n0.933186 0.490322 0.629635 O\n0.050908 0.956489 0.048115 O\n0.382248 0.772042 0.651358 O\n0.949092 0.456489 0.451885 O\n0.743153 0.657989 0.196835 O\n0.767000 0.708511 0.633128 O\n0.175029 0.659827 0.182009 O\n0.405243 0.359270 0.038341 O\n0.874780 0.474924 0.206073 O\n0.256847 0.157989 0.303165 O\n0.704015 0.709499 0.960079 O\n0.930655 0.266282 0.821269 O\n0.756847 0.342011 0.696835 O\n",
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"elements": [
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],
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"density_atomic": 0.05614110945435297,
"volume": 2992.4595654205386,
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"formula_full": "Os24 C68 S8 O68",
"formula_reduced": "Os6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1422.3301649,
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"updated_at": "2021-11-28T01:35:45.021000Z",
"spacegroup": 19
},
{
"id": "mp-505490",
"created_at": "2022-09-04T14:47:57.483401Z",
"structure_string": "Rb24 Sn6 Sb36\n1.0\n7.654898 -13.258672 0.000000\n7.654898 13.258672 0.000000\n0.000000 0.000000 14.741554\nRb Sn Sb\n24 6 36\ndirect\n0.333333 0.666667 0.500481 Rb\n0.666667 0.333333 0.499519 Rb\n0.386568 0.356235 0.545564 Rb\n0.643765 0.030333 0.545564 Rb\n0.969667 0.613432 0.545564 Rb\n0.613432 0.643765 0.454436 Rb\n0.356235 0.969667 0.454436 Rb\n0.030333 0.386568 0.454436 Rb\n0.328884 0.232716 0.851325 Rb\n0.767284 0.096167 0.851325 Rb\n0.903833 0.671116 0.851325 Rb\n0.671116 0.767284 0.148675 Rb\n0.232716 0.903833 0.148675 Rb\n0.096167 0.328884 0.148675 Rb\n0.297550 0.483581 0.881040 Rb\n0.516419 0.813970 0.881040 Rb\n0.186030 0.702450 0.881040 Rb\n0.702450 0.516419 0.118960 Rb\n0.483581 0.186030 0.118960 Rb\n0.813970 0.297550 0.118960 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.333333 0.666667 0.204241 Rb\n0.666667 0.333333 0.795759 Rb\n0.454688 0.489809 0.229378 Sn\n0.510191 0.964879 0.229378 Sn\n0.035121 0.545312 0.229378 Sn\n0.545312 0.510191 0.770622 Sn\n0.489809 0.035121 0.770622 Sn\n0.964879 0.454688 0.770622 Sn\n0.520422 0.363593 0.316020 Sb\n0.636407 0.156829 0.316020 Sb\n0.843171 0.479578 0.316020 Sb\n0.479578 0.636407 0.683980 Sb\n0.363593 0.843171 0.683980 Sb\n0.156829 0.520422 0.683980 Sb\n0.284371 0.440027 0.345768 Sb\n0.559973 0.844344 0.345768 Sb\n0.155656 0.715629 0.345768 Sb\n0.715629 0.559973 0.654232 Sb\n0.440027 0.155656 0.654232 Sb\n0.844344 0.284371 0.654232 Sb\n0.356197 0.358050 0.077465 Sb\n0.641950 0.998147 0.077465 Sb\n0.001853 0.643803 0.077465 Sb\n0.643803 0.641950 0.922535 Sb\n0.358050 0.001853 0.922535 Sb\n0.998147 0.356197 0.922535 Sb\n0.227479 0.175248 0.163314 Sb\n0.824752 0.052231 0.163314 Sb\n0.947769 0.772521 0.163314 Sb\n0.772521 0.824752 0.836686 Sb\n0.175248 0.947769 0.836686 Sb\n0.052231 0.227479 0.836686 Sb\n0.341163 0.179697 0.328346 Sb\n0.820303 0.161466 0.328346 Sb\n0.838534 0.658837 0.328346 Sb\n0.658837 0.820303 0.671654 Sb\n0.179697 0.838534 0.671654 Sb\n0.161466 0.341163 0.671654 Sb\n0.180158 0.229616 0.342781 Sb\n0.770384 0.950542 0.342781 Sb\n0.049458 0.819842 0.342781 Sb\n0.819842 0.770384 0.657219 Sb\n0.229616 0.049458 0.657219 Sb\n0.950542 0.180158 0.657219 Sb\n",
"nsites": 66,
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"elements": [
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],
"chemical_system": "Rb-Sb-Sn",
"density": 3.96598343556047,
"density_atomic": 0.022056227725084115,
"volume": 2992.3521294142015,
"volume_molar": 27.303584434572812,
"formula_full": "Rb24 Sn6 Sb36",
"formula_reduced": "Rb4SnSb6",
"formula_anonymous": "AB4C6",
"energy": -223.92906259,
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"updated_at": "2021-11-28T01:38:15.428000Z",
"spacegroup": 147
},
{
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}