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{
"id": "mp-680413",
"created_at": "2022-09-04T14:42:29.453337Z",
"structure_string": "Rb48 As112\n1.0\n13.537755 0.000000 0.000000\n0.000000 16.284250 0.000000\n0.000000 0.000000 26.594336\nRb As\n48 112\ndirect\n0.872042 0.752857 0.082897 Rb\n0.623232 0.393971 0.629462 Rb\n0.770393 0.164292 0.718549 Rb\n0.383258 0.587457 0.575628 Rb\n0.623232 0.893971 0.870538 Rb\n0.123232 0.106029 0.629462 Rb\n0.876768 0.393971 0.129462 Rb\n0.627958 0.252857 0.917103 Rb\n0.049893 0.644699 0.441320 Rb\n0.372042 0.747143 0.082897 Rb\n0.950107 0.855301 0.941320 Rb\n0.123232 0.606029 0.870538 Rb\n0.616742 0.412543 0.424372 Rb\n0.965073 0.456642 0.324158 Rb\n0.229607 0.835708 0.281451 Rb\n0.965073 0.956642 0.175842 Rb\n0.229607 0.335708 0.218549 Rb\n0.376768 0.106029 0.129462 Rb\n0.376768 0.606029 0.370538 Rb\n0.383258 0.087457 0.924372 Rb\n0.372042 0.247143 0.417103 Rb\n0.549893 0.855301 0.441320 Rb\n0.883258 0.412543 0.924372 Rb\n0.770393 0.664292 0.781451 Rb\n0.883258 0.912543 0.575628 Rb\n0.616742 0.912543 0.075628 Rb\n0.270393 0.835708 0.781451 Rb\n0.450107 0.144699 0.558680 Rb\n0.034927 0.043358 0.824158 Rb\n0.627958 0.752857 0.582897 Rb\n0.872042 0.252857 0.417103 Rb\n0.729607 0.164292 0.218549 Rb\n0.534927 0.456642 0.824158 Rb\n0.534927 0.956642 0.675842 Rb\n0.270393 0.335708 0.718549 Rb\n0.127958 0.247143 0.917103 Rb\n0.950107 0.355301 0.558680 Rb\n0.034927 0.543358 0.675842 Rb\n0.450107 0.644699 0.941320 Rb\n0.127958 0.747143 0.582897 Rb\n0.465073 0.043358 0.324158 Rb\n0.049893 0.144699 0.058680 Rb\n0.876768 0.893971 0.370538 Rb\n0.549893 0.355301 0.058680 Rb\n0.116742 0.087457 0.424372 Rb\n0.729607 0.664292 0.281451 Rb\n0.116742 0.587457 0.075628 Rb\n0.465073 0.543358 0.175842 Rb\n0.785520 0.225358 0.042656 As\n0.050804 0.882588 0.700087 As\n0.127858 0.364400 0.044931 As\n0.282865 0.907501 0.406091 As\n0.627858 0.135600 0.044931 As\n0.872142 0.135600 0.544931 As\n0.630586 0.369739 0.185596 As\n0.782865 0.092499 0.093909 As\n0.214480 0.274642 0.542656 As\n0.704892 0.935011 0.240312 As\n0.363197 0.506409 0.042383 As\n0.217135 0.407501 0.593909 As\n0.865530 0.692141 0.534781 As\n0.137876 0.445386 0.970134 As\n0.228188 0.684351 0.186249 As\n0.295108 0.064989 0.759688 As\n0.934737 0.259628 0.812781 As\n0.999618 0.293600 0.724343 As\n0.565263 0.759628 0.187219 As\n0.816823 0.547252 0.541447 As\n0.728188 0.315649 0.313751 As\n0.634470 0.192141 0.465219 As\n0.499618 0.206400 0.724343 As\n0.130586 0.130261 0.185596 As\n0.449196 0.382588 0.299913 As\n0.714480 0.225358 0.542656 As\n0.183177 0.952748 0.041447 As\n0.204892 0.564989 0.240312 As\n0.999618 0.793600 0.775657 As\n0.795108 0.935011 0.740312 As\n0.127858 0.864400 0.455069 As\n0.782865 0.592499 0.406091 As\n0.714480 0.725358 0.957344 As\n0.636803 0.493591 0.957617 As\n0.949196 0.117412 0.299913 As\n0.863197 0.493591 0.457617 As\n0.499618 0.706400 0.775657 As\n0.934737 0.759628 0.687219 As\n0.434737 0.240372 0.812781 As\n0.869414 0.369739 0.685596 As\n0.271812 0.184351 0.813751 As\n0.862124 0.554614 0.029866 As\n0.065263 0.740372 0.187219 As\n0.000382 0.206400 0.224343 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As\n0.295108 0.564989 0.740312 As\n0.704892 0.435011 0.259688 As\n0.862124 0.054614 0.470134 As\n0.204892 0.064989 0.259688 As\n0.134470 0.307859 0.465219 As\n0.637876 0.554614 0.529866 As\n0.136803 0.506409 0.542383 As\n0.500382 0.793600 0.275657 As\n0.557548 0.997549 0.201976 As\n0.865530 0.192141 0.965219 As\n0.869414 0.869739 0.814404 As\n0.717135 0.592499 0.906091 As\n0.442452 0.002451 0.798024 As\n0.636803 0.993591 0.542383 As\n0.949196 0.617412 0.200087 As\n0.627858 0.635600 0.455069 As\n0.550804 0.617412 0.700087 As\n0.771812 0.315649 0.813751 As\n0.316823 0.452748 0.958553 As\n0.137876 0.945386 0.529866 As\n0.449196 0.882588 0.200087 As\n0.795108 0.435011 0.759688 As\n0.942452 0.497549 0.798024 As\n0.134470 0.807859 0.034781 As\n0.130586 0.630261 0.314404 As\n0.316823 0.952748 0.541447 As\n0.372142 0.864400 0.955069 As\n0.728188 0.815649 0.186249 As\n0.434737 0.740372 0.687219 As\n0.282865 0.407501 0.093909 As\n0.816823 0.047252 0.958553 As\n0.557548 0.497549 0.298024 As\n0.872142 0.635600 0.955069 As\n0.362124 0.945386 0.029866 As\n0.285520 0.274642 0.042656 As\n0.369414 0.630261 0.814404 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Rb",
"As"
],
"chemical_system": "As-Rb",
"density": 3.538634361845165,
"density_atomic": 0.027290809623928314,
"volume": 5862.779529256382,
"volume_molar": 22.066552231267796,
"formula_full": "Rb48 As112",
"formula_reduced": "Rb3As7",
"formula_anonymous": "A3B7",
"energy": -627.19899205,
"energy_per_atom": -3.9199937003125003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.19899205,
"band_gap": 1.4234,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.863000Z",
"spacegroup": 61
},
{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 P\n0.684787 0.309036 0.437561 P\n0.934194 0.562476 0.810980 P\n0.816168 0.190622 0.062541 P\n0.940425 0.066100 0.687626 P\n0.011945 0.902294 0.104055 O\n0.047944 0.847719 0.938773 O\n0.060830 0.856816 0.553236 O\n0.104950 0.987586 0.400349 O\n0.102600 0.813432 0.692766 O\n0.102795 0.803298 0.309062 O\n0.010479 0.399647 0.397197 O\n0.089896 0.590263 0.795165 O\n0.150893 0.761976 0.147145 O\n0.054373 0.357759 0.556331 O\n0.158734 0.651051 0.953784 O\n0.060571 0.352728 0.944504 O\n0.106742 0.489385 0.101771 O\n0.237112 0.853048 0.850022 O\n0.134832 0.543417 0.253747 O\n0.211928 0.621068 0.497000 O\n0.102507 0.311589 0.804836 O\n0.101090 0.301177 0.192669 O\n0.286312 0.879010 0.003260 O\n0.262439 0.647909 0.650140 O\n0.365385 0.956639 0.246112 O\n0.339862 0.849058 0.545991 O\n0.096892 0.092103 0.704764 O\n0.152445 0.260442 0.355777 O\n0.409934 0.910616 0.704648 O\n0.349011 0.737901 0.352670 O\n0.168135 0.163864 0.546846 O\n0.238762 0.362921 0.648893 O\n0.136519 0.046711 0.247935 O\n0.398123 0.691057 0.806656 O\n0.397415 0.696269 0.190952 O\n0.203267 0.111585 0.004040 O\n0.297472 0.392535 0.495743 O\n0.509868 0.903668 0.897631 O\n0.261177 0.141737 0.851930 O\n0.363506 0.452380 0.252109 O\n0.436855 0.647609 0.946348 O\n0.337177 0.340663 0.954628 O\n0.395177 0.511408 0.100145 O\n0.451043 0.652605 0.560960 O\n0.403096 0.408837 0.795081 O\n0.553417 0.855442 0.057320 O\n0.348895 0.236623 0.143872 O\n0.608906 0.987006 0.601789 O\n0.560160 0.852414 0.443716 O\n0.489198 0.598443 0.395667 O\n0.396970 0.188318 0.695118 O\n0.399075 0.198617 0.307430 O\n0.607263 0.801699 0.693897 O\n0.604104 0.810829 0.304507 O\n0.510813 0.400587 0.603505 O\n0.440198 0.146528 0.555673 O\n0.393213 0.010367 0.398126 O\n0.651094 0.763159 0.856430 O\n0.446277 0.144000 0.943326 O\n0.592804 0.586328 0.205094 O\n0.549563 0.347834 0.439587 O\n0.601907 0.486688 0.898865 O\n0.661807 0.658309 0.045170 O\n0.562187 0.352052 0.053192 O\n0.631216 0.540449 0.746295 O\n0.737429 0.856104 0.148999 O\n0.488940 0.095709 0.102054 O\n0.702538 0.608118 0.503211 O\n0.796623 0.887833 0.997020 O\n0.600502 0.299237 0.810129 O\n0.601184 0.308002 0.192859 O\n0.868986 0.960533 0.753698 O\n0.762583 0.639340 0.350214 O\n0.832732 0.837236 0.453223 O\n0.651028 0.261140 0.646888 O\n0.593985 0.087625 0.294781 O\n0.847702 0.740067 0.643842 O\n0.907283 0.912824 0.294914 O\n0.660550 0.151293 0.453897 O\n0.637473 0.043641 0.754127 O\n0.737898 0.353081 0.350226 O\n0.892689 0.698598 0.806031 O\n0.713184 0.120755 0.996438 O\n0.896506 0.689186 0.195590 O\n0.788628 0.379192 0.503334 O\n0.862360 0.456378 0.746001 O\n0.762460 0.146019 0.149647 O\n0.891030 0.513159 0.898333 O\n0.939034 0.648341 0.056144 O\n0.840815 0.348597 0.046373 O\n0.945879 0.642729 0.443095 O\n0.849076 0.239008 0.853287 O\n0.906185 0.411566 0.205490 O\n0.990725 0.601002 0.603154 O\n0.899268 0.201214 0.689841 O\n0.898115 0.187631 0.307723 O\n0.897931 0.014217 0.600602 O\n0.940251 0.143344 0.447041 O\n0.951413 0.151804 0.060729 O\n0.987972 0.098670 0.896763 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.290695906299747,
"density_atomic": 0.09675852432742559,
"volume": 1653.6010766200682,
"volume_molar": 6.223886527683497,
"formula_full": "Li24 Mn4 V12 P24 O96",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -1217.9270722,
"energy_per_atom": -7.612044201250001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.9030722,
"band_gap": 0.4703000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.030000Z",
"spacegroup": 1
},
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 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O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
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"elements": [
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"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
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"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
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"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-849797",
"created_at": "2022-09-04T14:42:47.693388Z",
"structure_string": "B48 H80 C16 S8 Br8\n1.0\n9.748286 0.000000 0.000000\n0.000000 9.891919 0.000000\n0.000000 0.000000 19.355303\nB H C S Br\n48 80 16 8 8\ndirect\n0.012364 0.388529 0.360231 B\n0.016572 0.572454 0.477346 B\n0.020128 0.900473 0.049156 B\n0.057559 0.038830 0.104087 B\n0.068771 0.551514 0.330606 B\n0.072120 0.664324 0.403209 B\n0.135479 0.326800 0.420239 B\n0.136982 0.441120 0.490872 B\n0.189481 0.420201 0.346960 B\n0.194848 0.601898 0.463398 B\n0.225842 0.589319 0.373398 B\n0.231614 0.549354 0.928258 B\n0.268386 0.450646 0.428258 B\n0.274158 0.410681 0.873398 B\n0.305152 0.398102 0.963398 B\n0.310519 0.579799 0.846960 B\n0.363018 0.558880 0.990872 B\n0.364521 0.673200 0.920239 B\n0.427880 0.335676 0.903209 B\n0.431229 0.448486 0.830606 B\n0.442441 0.961170 0.604087 B\n0.479872 0.099527 0.549156 B\n0.483428 0.427546 0.977346 B\n0.487636 0.611471 0.860231 B\n0.512364 0.111471 0.639769 B\n0.516572 0.927546 0.522654 B\n0.520128 0.599527 0.950844 B\n0.557559 0.461170 0.895913 B\n0.568771 0.948486 0.669394 B\n0.572120 0.835676 0.596791 B\n0.635479 0.173200 0.579761 B\n0.636982 0.058880 0.509128 B\n0.689481 0.079799 0.653040 B\n0.694848 0.898102 0.536602 B\n0.725842 0.910681 0.626602 B\n0.731614 0.950646 0.071742 B\n0.768386 0.049354 0.571742 B\n0.774158 0.089319 0.126602 B\n0.805152 0.101898 0.036602 B\n0.810519 0.920201 0.153040 B\n0.863018 0.941120 0.009128 B\n0.864521 0.826800 0.079761 B\n0.927880 0.164324 0.096791 B\n0.931229 0.051514 0.169394 B\n0.942441 0.538830 0.395913 B\n0.979872 0.400473 0.450844 B\n0.983428 0.072454 0.022654 B\n0.987636 0.888529 0.139769 B\n0.030930 0.540854 0.627994 H\n0.043843 0.127913 0.977021 H\n0.050129 0.813195 0.176345 H\n0.055775 0.880288 0.879782 H\n0.045632 0.591027 0.273425 H\n0.048911 0.782546 0.396970 H\n0.066156 0.405835 0.688560 H\n0.052190 0.938057 0.560588 H\n0.084836 0.990802 0.694128 H\n0.089732 0.574694 0.082788 H\n0.106240 0.833818 0.021127 H\n0.116000 0.583021 0.939253 H\n0.160173 0.208817 0.426831 H\n0.165976 0.567636 0.167121 H\n0.181867 0.061776 0.538624 H\n0.190726 0.892236 0.504354 H\n0.196808 0.432799 0.106314 H\n0.215880 0.114881 0.674714 H\n0.248412 0.983231 0.736840 H\n0.239881 0.324913 0.999903 H\n0.260119 0.675087 0.499903 H\n0.251588 0.016769 0.236840 H\n0.284120 0.885119 0.174714 H\n0.303192 0.567201 0.606314 H\n0.309274 0.107764 0.004354 H\n0.318133 0.938224 0.038624 H\n0.334024 0.432364 0.667121 H\n0.339827 0.791183 0.926831 H\n0.384000 0.416979 0.439253 H\n0.393760 0.166182 0.521127 H\n0.410268 0.425306 0.582788 H\n0.415164 0.009198 0.194128 H\n0.447810 0.061943 0.060588 H\n0.433844 0.594165 0.188560 H\n0.451089 0.217454 0.896970 H\n0.454368 0.408973 0.773425 H\n0.444225 0.119712 0.379782 H\n0.449871 0.186805 0.676345 H\n0.456157 0.872087 0.477021 H\n0.469070 0.459146 0.127994 H\n0.530930 0.959146 0.372006 H\n0.543843 0.372087 0.022979 H\n0.550129 0.686805 0.823655 H\n0.555775 0.619712 0.120218 H\n0.545632 0.908973 0.726575 H\n0.548911 0.717454 0.603030 H\n0.566156 0.094165 0.311440 H\n0.552190 0.561943 0.439412 H\n0.584836 0.509198 0.305872 H\n0.589732 0.925306 0.917212 H\n0.606240 0.666182 0.978873 H\n0.616000 0.916979 0.060747 H\n0.660173 0.291183 0.573169 H\n0.665976 0.932364 0.832879 H\n0.681867 0.438224 0.461376 H\n0.690726 0.607764 0.495646 H\n0.696808 0.067201 0.893686 H\n0.715880 0.385119 0.325286 H\n0.748412 0.516769 0.263160 H\n0.739881 0.175087 0.000097 H\n0.760119 0.824913 0.500097 H\n0.751588 0.483231 0.763160 H\n0.784120 0.614881 0.825286 H\n0.803192 0.932799 0.393686 H\n0.809274 0.392236 0.995646 H\n0.818133 0.561776 0.961376 H\n0.834024 0.067636 0.332879 H\n0.839827 0.708817 0.073169 H\n0.884000 0.083021 0.560747 H\n0.893760 0.333818 0.478873 H\n0.910268 0.074694 0.417212 H\n0.915164 0.490802 0.805872 H\n0.947810 0.438057 0.939412 H\n0.933844 0.905835 0.811440 H\n0.951089 0.282546 0.103030 H\n0.954368 0.091027 0.226575 H\n0.944225 0.380288 0.620218 H\n0.949871 0.313195 0.323655 H\n0.956157 0.627913 0.522979 H\n0.969070 0.040854 0.872006 H\n0.039599 0.431534 0.634936 C\n0.160832 0.955083 0.548566 C\n0.179360 0.541220 0.112407 C\n0.195335 0.009948 0.688749 C\n0.304665 0.990052 0.188749 C\n0.320640 0.458780 0.612407 C\n0.339168 0.044917 0.048566 C\n0.460401 0.568466 0.134936 C\n0.539599 0.068466 0.365064 C\n0.660832 0.544917 0.451434 C\n0.679360 0.958780 0.887593 C\n0.695335 0.490052 0.311251 C\n0.804665 0.509948 0.811251 C\n0.820640 0.041220 0.387593 C\n0.839168 0.455083 0.951434 C\n0.960401 0.931534 0.865064 C\n0.174169 0.366724 0.580316 S\n0.240538 0.101037 0.122055 S\n0.259462 0.898963 0.622055 S\n0.325831 0.633276 0.080316 S\n0.674169 0.133276 0.419684 S\n0.740538 0.398963 0.877945 S\n0.759462 0.601037 0.377945 S\n0.825831 0.866724 0.919684 S\n0.132599 0.296914 0.826502 Br\n0.204934 0.668689 0.771596 Br\n0.295066 0.331311 0.271596 Br\n0.367401 0.703086 0.326502 Br\n0.632599 0.203086 0.173498 Br\n0.704934 0.831311 0.228404 Br\n0.795066 0.168689 0.728404 Br\n0.867401 0.796914 0.673498 Br\n",
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"elements": [
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],
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"formula_full": "B48 H80 C16 S8 Br8",
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"updated_at": "2021-11-28T01:35:50.340000Z",
"spacegroup": 19
},
{
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{
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{
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{
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{
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Se\n0.787889 0.921237 0.796626 Se\n0.809941 0.809941 0.398785 Se\n0.343840 0.127975 0.799754 Se\n0.912807 0.132992 0.510126 Se\n0.854400 0.131211 0.181832 Se\n0.060837 0.704491 0.683139 Se\n0.765542 0.765542 0.163337 Se\n0.668290 0.965774 0.948758 Se\n0.970720 0.970720 0.822272 Se\n0.921237 0.787889 0.796626 Se\n0.295509 0.939163 0.183139 Se\n0.225471 0.525661 0.934183 Se\n0.187891 0.568243 0.681383 Se\n0.553803 0.820488 0.944828 Se\n0.127975 0.343840 0.799754 Se\n0.876325 0.876325 0.225254 Se\n0.389420 0.634959 0.497100 Se\n0.774529 0.474339 0.434183 Se\n0.212111 0.078763 0.296626 Se\n0.350423 0.640861 0.172898 Se\n0.884815 0.621274 0.469770 Se\n0.922065 0.403495 0.051349 Se\n0.378726 0.115185 0.969770 Se\n0.837451 0.620679 0.785500 Se\n0.867008 0.087193 0.010126 Se\n0.426015 0.293478 0.779543 Se\n0.576178 0.576178 0.405154 Se\n0.331710 0.034226 0.448758 Se\n0.647393 0.145205 0.266803 Se\n0.512690 0.005022 0.674739 Se\n0.359727 0.359727 0.190315 Se\n0.229913 0.738044 0.814898 Se\n0.704491 0.060837 0.683139 Se\n0.200685 0.010827 0.030391 Se\n0.685439 0.178662 0.085530 Se\n0.854795 0.352607 0.766803 Se\n0.446197 0.179512 0.444828 Se\n0.821338 0.314561 0.585530 Se\n0.868789 0.145600 0.681832 Se\n0.634959 0.389420 0.497100 Se\n0.352607 0.854795 0.766803 Se\n0.234458 0.234458 0.663337 Se\n0.621274 0.884815 0.469770 Se\n0.656650 0.656650 0.496584 Se\n0.640273 0.640273 0.690315 Se\n0.236527 0.236527 0.149010 Se\n0.251505 0.475972 0.549569 Se\n0.474339 0.774529 0.434183 Se\n0.029280 0.029280 0.322272 Se\n0.487310 0.994978 0.174739 Se\n0.610580 0.365041 0.997100 Se\n0.431757 0.812109 0.181383 Se\n0.748495 0.524028 0.049569 Se\n0.520628 0.520628 0.269024 Se\n0.872025 0.656160 0.299754 Se\n0.115185 0.378726 0.969770 Se\n0.568243 0.187891 0.681383 Se\n0.145205 0.647393 0.266803 Se\n0.994978 0.487310 0.174739 Se\n0.172222 0.690137 0.470294 Se\n0.123683 0.123683 0.431695 Se\n0.131211 0.854400 0.181832 Se\n0.820488 0.553803 0.944828 Se\n0.827778 0.309863 0.970294 Se\n0.876317 0.876317 0.931695 Se\n0.077935 0.596505 0.551349 Se\n0.365041 0.610580 0.997100 Se\n0.162549 0.379321 0.285500 Se\n",
"nsites": 160,
"nelements": 3,
"elements": [
"K",
"Mo",
"Se"
],
"chemical_system": "K-Mo-Se",
"density": 4.376606602308686,
"density_atomic": 0.03489650196673621,
"volume": 4584.986774677704,
"volume_molar": 17.25714733740471,
"formula_full": "K24 Mo24 Se112",
"formula_reduced": "K3Mo3Se14",
"formula_anonymous": "A3B3C14",
"energy": -824.0272598399999,
"energy_per_atom": -5.150170374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -771.16325984,
"band_gap": 0.8907000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.414000Z",
"spacegroup": 36
},
{
"id": "mp-15126",
"created_at": "2022-09-04T14:46:54.927834Z",
"structure_string": "Cs16 Mn8 Si40 O96\n1.0\n-13.902242 -0.000000 0.000000\n0.000000 0.000000 -14.012652\n0.000000 -14.014982 0.000000\nCs Mn Si O\n16 8 40 96\ndirect\n0.373397 0.649251 0.864112 Cs\n0.873397 0.350749 0.635888 Cs\n0.626603 0.850749 0.364112 Cs\n0.126603 0.149251 0.135888 Cs\n0.626603 0.350749 0.135888 Cs\n0.126603 0.649251 0.364112 Cs\n0.373397 0.149251 0.635888 Cs\n0.873397 0.850749 0.864112 Cs\n0.122913 0.888020 0.609652 Cs\n0.622913 0.111980 0.890348 Cs\n0.877087 0.611980 0.109652 Cs\n0.377087 0.388020 0.390348 Cs\n0.877087 0.111980 0.390348 Cs\n0.377087 0.888020 0.109652 Cs\n0.122913 0.388020 0.890348 Cs\n0.622913 0.611980 0.609652 Cs\n0.121361 0.433418 0.164086 Mn\n0.621361 0.566582 0.335914 Mn\n0.878639 0.066582 0.664086 Mn\n0.378639 0.933418 0.835914 Mn\n0.878639 0.566582 0.835914 Mn\n0.378639 0.433418 0.664086 Mn\n0.121361 0.933418 0.335914 Mn\n0.621361 0.066582 0.164086 Mn\n0.372174 0.099846 0.332331 Si\n0.872174 0.900154 0.167669 Si\n0.627826 0.400154 0.832331 Si\n0.127826 0.599846 0.667669 Si\n0.627826 0.900154 0.667669 Si\n0.127826 0.099846 0.832331 Si\n0.372174 0.599846 0.167669 Si\n0.872174 0.400154 0.332331 Si\n0.912244 0.136026 0.886876 Si\n0.412244 0.863974 0.613124 Si\n0.087756 0.363974 0.386876 Si\n0.587756 0.636026 0.113124 Si\n0.087756 0.863974 0.113124 Si\n0.587756 0.136026 0.386876 Si\n0.912244 0.636026 0.613124 Si\n0.412244 0.363974 0.886876 Si\n0.847302 0.608194 0.403403 Si\n0.347302 0.391806 0.096597 Si\n0.152698 0.891806 0.903403 Si\n0.652698 0.108194 0.596597 Si\n0.152698 0.391806 0.596597 Si\n0.652698 0.608194 0.903403 Si\n0.847302 0.108194 0.096597 Si\n0.347302 0.891806 0.403403 Si\n0.594976 0.318346 0.628755 Si\n0.094976 0.681654 0.871245 Si\n0.405024 0.181654 0.128755 Si\n0.905024 0.818346 0.371245 Si\n0.405024 0.681654 0.371245 Si\n0.905024 0.318346 0.128755 Si\n0.594976 0.818346 0.871245 Si\n0.094976 0.181654 0.628755 Si\n0.668206 0.849142 0.078622 Si\n0.168206 0.150858 0.421378 Si\n0.331794 0.650858 0.578622 Si\n0.831794 0.349142 0.921378 Si\n0.331794 0.150858 0.921378 Si\n0.831794 0.849142 0.578622 Si\n0.668206 0.349142 0.421378 Si\n0.168206 0.650858 0.078622 Si\n0.030146 0.652420 0.628999 O\n0.530146 0.347580 0.871001 O\n0.969854 0.847580 0.128999 O\n0.469854 0.152420 0.371001 O\n0.969854 0.347580 0.371001 O\n0.469854 0.652420 0.128999 O\n0.030146 0.152420 0.871001 O\n0.530146 0.847580 0.628999 O\n0.403114 0.909879 0.505461 O\n0.903114 0.090121 0.994539 O\n0.596886 0.590121 0.005461 O\n0.096887 0.409879 0.494539 O\n0.596886 0.090121 0.494539 O\n0.096887 0.909879 0.005461 O\n0.403114 0.409879 0.994539 O\n0.903114 0.590121 0.505461 O\n0.119018 0.983231 0.834757 O\n0.619018 0.016769 0.665243 O\n0.880982 0.516769 0.334757 O\n0.380982 0.483231 0.165243 O\n0.880982 0.016769 0.165243 O\n0.380982 0.983231 0.334757 O\n0.119018 0.483231 0.665243 O\n0.619018 0.516769 0.834757 O\n0.766209 0.120307 0.586281 O\n0.266209 0.879693 0.913719 O\n0.233791 0.379693 0.086281 O\n0.733791 0.620307 0.413719 O\n0.233791 0.879693 0.413719 O\n0.733791 0.120307 0.086281 O\n0.766209 0.620307 0.913719 O\n0.266209 0.379693 0.586281 O\n0.850849 0.869020 0.278307 O\n0.350849 0.130980 0.221693 O\n0.149151 0.630980 0.778307 O\n0.649151 0.369020 0.721693 O\n0.149151 0.130980 0.721693 O\n0.649151 0.869020 0.778307 O\n0.850849 0.369020 0.221693 O\n0.350849 0.630980 0.278307 O\n0.137894 0.258145 0.385725 O\n0.637894 0.741855 0.114275 O\n0.862106 0.241855 0.885725 O\n0.362106 0.758145 0.614275 O\n0.862106 0.741855 0.614275 O\n0.362106 0.258145 0.885725 O\n0.137894 0.758145 0.114275 O\n0.637894 0.241855 0.385725 O\n0.512878 0.148905 0.111061 O\n0.012878 0.851095 0.388939 O\n0.487122 0.351095 0.611062 O\n0.987122 0.648905 0.888938 O\n0.487122 0.851095 0.888938 O\n0.987122 0.148905 0.611062 O\n0.512878 0.648905 0.388939 O\n0.012878 0.351095 0.111061 O\n0.833884 0.350047 0.039730 O\n0.333884 0.649953 0.460270 O\n0.166116 0.149953 0.539730 O\n0.666116 0.850047 0.960270 O\n0.166116 0.649953 0.960270 O\n0.666116 0.350047 0.539730 O\n0.833884 0.850047 0.460270 O\n0.333884 0.149953 0.039730 O\n0.601793 0.425540 0.368682 O\n0.101793 0.574460 0.131318 O\n0.398207 0.074460 0.868682 O\n0.898207 0.925540 0.631318 O\n0.398207 0.574460 0.631318 O\n0.898207 0.425540 0.868682 O\n0.601793 0.925540 0.131318 O\n0.101793 0.074460 0.368682 O\n0.284798 0.637607 0.099706 O\n0.784798 0.362393 0.400294 O\n0.715202 0.862393 0.599706 O\n0.215202 0.137607 0.900294 O\n0.715202 0.362393 0.900294 O\n0.215202 0.637607 0.599706 O\n0.284798 0.137607 0.400294 O\n0.784798 0.862393 0.099706 O\n0.363419 0.431148 0.809005 O\n0.863419 0.568852 0.690995 O\n0.636581 0.068852 0.309005 O\n0.136581 0.931148 0.190995 O\n0.636581 0.568852 0.190995 O\n0.136581 0.431148 0.309005 O\n0.363419 0.931148 0.690995 O\n0.863419 0.068852 0.809005 O\n0.601451 0.701697 0.851684 O\n0.101451 0.298303 0.648316 O\n0.398549 0.798303 0.351684 O\n0.898549 0.201697 0.148316 O\n0.398549 0.298303 0.148316 O\n0.898549 0.701697 0.351684 O\n0.601451 0.201697 0.648316 O\n0.101451 0.798303 0.851684 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"Si",
"O"
],
"chemical_system": "Cs-Mn-O-Si",
"density": 3.178096568751881,
"density_atomic": 0.058603325026929394,
"volume": 2730.2205109774372,
"volume_molar": 10.27610763934078,
"formula_full": "Cs16 Mn8 Si40 O96",
"formula_reduced": "Cs2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.55478547,
"energy_per_atom": -7.8972174091875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1184.25878547,
"band_gap": 2.4585,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.269000Z",
"spacegroup": 61
}
]
}