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{
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{
"id": "mp-850091",
"created_at": "2022-09-04T14:47:20.512509Z",
"structure_string": "Li9 Nb10 Cr6 P24 O96\n1.0\n8.761777 0.000436 -0.003222\n0.000452 8.844140 0.003631\n-0.009068 0.010080 24.525321\nLi Nb Cr P O\n9 10 6 24 96\ndirect\n0.999105 0.974343 0.993504 Li\n0.998721 0.526151 0.494444 Li\n0.467615 0.966912 0.713745 Li\n0.499384 0.503854 0.998338 Li\n0.499738 0.996459 0.497633 Li\n0.535161 0.035022 0.287232 Li\n0.533743 0.467114 0.786811 Li\n0.964664 0.534070 0.287601 Li\n0.963454 0.962222 0.787415 Li\n0.004952 0.210087 0.320073 Nb\n0.004832 0.288915 0.819988 Nb\n0.495973 0.785270 0.823437 Nb\n0.495292 0.710937 0.321105 Nb\n0.500908 0.222866 0.179055 Nb\n0.501278 0.286221 0.678221 Nb\n0.002046 0.725705 0.179886 Nb\n0.000937 0.774248 0.679121 Nb\n0.000436 0.212016 0.566129 Nb\n0.001362 0.288231 0.065685 Nb\n0.998825 0.787089 0.431913 Cr\n0.999265 0.713769 0.932257 Cr\n0.500334 0.286530 0.432607 Cr\n0.500283 0.211722 0.932866 Cr\n0.500402 0.714403 0.565452 Cr\n0.499742 0.785392 0.066251 Cr\n0.139408 0.353851 0.199239 P\n0.140295 0.142418 0.699777 P\n0.157203 0.643494 0.050271 P\n0.157671 0.857367 0.550026 P\n0.208915 0.501425 0.381100 P\n0.208117 0.998042 0.880689 P\n0.291756 0.002625 0.381005 P\n0.289690 0.496830 0.881538 P\n0.353340 0.130312 0.050188 P\n0.351449 0.368524 0.549500 P\n0.365397 0.651487 0.697495 P\n0.365791 0.853693 0.196980 P\n0.640844 0.148855 0.802317 P\n0.641550 0.354340 0.303257 P\n0.654125 0.631948 0.449803 P\n0.655793 0.866928 0.951019 P\n0.709213 0.509843 0.120901 P\n0.707512 0.990171 0.620939 P\n0.782811 -0.000010 0.120374 P\n0.785230 0.499477 0.619926 P\n0.840919 0.129785 0.447312 P\n0.841991 0.371263 0.947175 P\n0.857527 0.645399 0.803669 P\n0.856944 0.852823 0.303006 P\n0.071973 0.743760 0.009618 O\n0.071216 0.757074 0.509623 O\n0.076652 0.242899 0.242294 O\n0.080139 0.253786 0.743443 O\n0.083235 0.305140 0.142654 O\n0.084981 0.196425 0.643757 O\n0.086542 0.517165 0.213230 O\n0.078730 0.981709 0.713971 O\n0.103805 0.692890 0.108345 O\n0.105963 0.807742 0.608325 O\n0.100622 0.421014 0.338883 O\n0.096232 0.085077 0.840337 O\n0.109825 0.589249 0.421393 O\n0.106015 0.913647 0.921020 O\n0.109163 0.473516 0.044006 O\n0.109197 0.027024 0.544178 O\n0.175798 0.151897 0.046585 O\n0.174290 0.348924 0.545424 O\n0.188241 0.846910 0.200901 O\n0.188340 0.657069 0.701582 O\n0.187181 0.606886 0.910552 O\n0.187088 0.893790 0.410437 O\n0.201845 0.111995 0.342294 O\n0.192768 0.386283 0.844627 O\n0.305698 0.612828 0.344380 O\n0.296820 0.889367 0.842209 O\n0.311046 0.107145 0.910704 O\n0.311764 0.392332 0.410586 O\n0.315642 0.343904 0.200738 O\n0.317018 0.138202 0.702016 O\n0.330793 0.644010 0.044576 O\n0.331285 0.856571 0.544153 O\n0.382446 0.535830 0.543451 O\n0.382027 0.963300 0.043367 O\n0.392309 0.087104 0.421564 O\n0.388733 0.409291 0.921859 O\n0.398372 0.576519 0.839049 O\n0.402848 0.915831 0.340663 O\n0.402029 0.183469 0.109157 O\n0.398061 0.312883 0.608813 O\n0.417970 0.019528 0.211361 O\n0.418409 0.489820 0.714114 O\n0.423618 0.704816 0.642794 O\n0.424437 0.800168 0.142925 O\n0.425977 0.752845 0.244414 O\n0.424866 0.764293 0.742193 O\n0.431176 0.238870 0.010444 O\n0.429845 0.260644 0.510009 O\n0.570784 0.740681 0.488581 O\n0.572114 0.758047 0.989552 O\n0.579366 0.244711 0.257734 O\n0.582325 0.264409 0.758202 O\n0.584799 0.203560 0.857052 O\n0.583321 0.290505 0.356419 O\n0.585564 0.517930 0.291421 O\n0.584523 0.988332 0.785995 O\n0.597226 0.683493 0.390431 O\n0.601084 0.813207 0.891408 O\n0.605371 0.411016 0.158616 O\n0.599545 0.076635 0.661016 O\n0.610176 0.589431 0.079216 O\n0.612754 0.910063 0.577826 O\n0.614842 0.465713 0.456214 O\n0.614810 0.033099 0.956960 O\n0.668880 0.145618 0.454175 O\n0.669608 0.353545 0.953501 O\n0.680612 0.638561 0.799325 O\n0.678938 0.851408 0.298877 O\n0.684499 0.601765 0.586457 O\n0.684942 0.897855 0.086186 O\n0.686956 0.110007 0.156313 O\n0.697438 0.387651 0.656710 O\n0.805632 0.612597 0.158236 O\n0.805731 0.884276 0.656933 O\n0.813465 0.103759 0.591306 O\n0.816529 0.400323 0.089808 O\n0.819184 0.146961 0.798228 O\n0.818397 0.357876 0.298024 O\n0.829019 0.646754 0.453585 O\n0.830182 0.853467 0.954972 O\n0.885897 0.965926 0.455733 O\n0.885990 0.534505 0.956085 O\n0.887336 0.093164 0.082007 O\n0.890624 0.410551 0.580594 O\n0.894402 0.586570 0.658927 O\n0.890164 0.914751 0.160333 O\n0.899643 0.188939 0.390437 O\n0.900985 0.315076 0.890162 O\n0.905105 0.016736 0.289643 O\n0.914140 0.481640 0.791838 O\n0.914135 0.706688 0.857408 O\n0.914361 0.792694 0.357068 O\n0.917130 0.738903 0.258811 O\n0.917957 0.756403 0.758900 O\n0.923737 0.235396 0.489362 O\n0.925602 0.264122 0.988771 O\n",
"nsites": 145,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Nb-O-P",
"density": 3.1304874658214406,
"density_atomic": 0.07629667837139234,
"volume": 1900.4759197271708,
"volume_molar": 7.893057585922403,
"formula_full": "Li9 Nb10 Cr6 P24 O96",
"formula_reduced": "Li9Nb10Cr6(PO4)24",
"formula_anonymous": "A6B9C10D24E96",
"energy": -1180.17407325,
"energy_per_atom": -8.139131539655173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1102.22807325,
"band_gap": 0.0333000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0006153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.478000Z",
"spacegroup": 1
},
{
"id": "mp-1077691",
"created_at": "2022-09-04T14:47:12.382227Z",
"structure_string": "Sr4 Ca28 Mn24 Fe8 O80\n1.0\n-0.000198 0.008476 10.935962\n11.141621 0.007980 -0.000181\n-5.559743 15.355280 -5.456095\nSr Ca Mn Fe O\n4 28 24 8 80\ndirect\n0.308340 0.560723 0.609854 Sr\n0.057784 0.297894 0.610783 Sr\n0.559786 0.299122 0.611132 Sr\n0.447684 0.200381 0.889485 Sr\n0.304627 0.064186 0.107879 Ca\n0.302245 0.060205 0.603913 Ca\n0.305556 0.565633 0.108497 Ca\n0.806022 0.063818 0.107673 Ca\n0.806225 0.061418 0.606414 Ca\n0.806936 0.564581 0.108326 Ca\n0.807354 0.563124 0.605988 Ca\n0.199379 0.435492 0.391576 Ca\n0.197319 0.437451 0.895178 Ca\n0.198026 0.936003 0.391766 Ca\n0.198293 0.935810 0.893320 Ca\n0.698307 0.435692 0.392638 Ca\n0.699693 0.438266 0.895356 Ca\n0.699682 0.936580 0.392079 Ca\n0.700088 0.938209 0.893421 Ca\n0.056183 0.294115 0.108235 Ca\n0.055543 0.792874 0.107575 Ca\n0.055476 0.794837 0.606075 Ca\n0.556127 0.293731 0.108396 Ca\n0.556333 0.794279 0.108557 Ca\n0.556550 0.794699 0.606362 Ca\n0.448079 0.207204 0.391573 Ca\n0.449856 0.706239 0.392599 Ca\n0.449352 0.707057 0.894765 Ca\n0.948247 0.205879 0.391692 Ca\n0.950596 0.206014 0.892228 Ca\n0.948857 0.706071 0.392325 Ca\n0.947736 0.707237 0.892993 Ca\n0.005353 0.999346 0.499200 Mn\n0.003366 0.499697 0.497537 Mn\n0.505207 0.498849 0.497066 Mn\n0.256007 0.250968 0.001585 Mn\n0.253056 0.247737 0.496086 Mn\n0.254564 0.749500 0.498052 Mn\n0.754349 0.248385 0.498466 Mn\n0.755266 0.749871 0.499197 Mn\n0.109594 0.095663 0.249474 Mn\n0.107883 0.093071 0.751058 Mn\n0.110091 0.597690 0.250760 Mn\n0.107881 0.601781 0.751510 Mn\n0.609596 0.096425 0.250940 Mn\n0.613140 0.093720 0.748633 Mn\n0.609258 0.597625 0.251303 Mn\n0.616492 0.602709 0.752421 Mn\n0.359001 0.404289 0.248813 Mn\n0.362568 0.405759 0.752575 Mn\n0.359235 0.902157 0.250367 Mn\n0.357130 0.902059 0.747818 Mn\n0.859071 0.403579 0.249213 Mn\n0.863208 0.403883 0.751033 Mn\n0.861198 0.902857 0.251012 Mn\n0.859355 0.900376 0.748846 Mn\n0.006386 0.002400 0.001466 Fe\n0.005368 0.498108 0.999176 Fe\n0.505451 0.000732 0.001755 Fe\n0.504637 0.998366 0.498001 Fe\n0.505750 0.500590 0.001969 Fe\n0.255009 0.750615 0.000607 Fe\n0.756617 0.250397 0.001134 Fe\n0.756454 0.751037 0.001320 Fe\n0.122592 0.116350 0.484324 O\n0.124772 0.122499 0.987364 O\n0.122727 0.623093 0.486186 O\n0.123849 0.621019 0.989162 O\n0.622821 0.118197 0.484982 O\n0.627073 0.119008 0.992300 O\n0.623891 0.621542 0.487921 O\n0.624507 0.621751 0.989696 O\n0.139577 0.379660 0.015793 O\n0.131626 0.374110 0.503709 O\n0.135467 0.880763 0.012164 O\n0.134821 0.878918 0.509628 O\n0.636735 0.381929 0.014797 O\n0.636451 0.380726 0.508829 O\n0.634833 0.879055 0.012500 O\n0.636021 0.877648 0.510375 O\n0.371359 0.115917 0.487795 O\n0.370994 0.118217 0.990965 O\n0.374454 0.618749 0.486247 O\n0.373899 0.618198 0.989775 O\n0.871150 0.115246 0.485253 O\n0.874169 0.117141 0.986399 O\n0.871652 0.620573 0.487465 O\n0.873967 0.617822 0.988023 O\n0.384779 0.382876 0.015300 O\n0.382881 0.378102 0.505320 O\n0.385819 0.882353 0.012406 O\n0.384414 0.879893 0.509850 O\n0.886382 0.383172 0.012770 O\n0.878671 0.380196 0.507545 O\n0.886378 0.883765 0.013269 O\n0.885259 0.881270 0.511454 O\n0.082496 0.098746 0.133395 O\n0.079575 0.085780 0.629977 O\n0.082681 0.595590 0.136125 O\n0.073294 0.590499 0.633980 O\n0.580905 0.095946 0.137144 O\n0.583020 0.084763 0.632303 O\n0.580876 0.597012 0.137143 O\n0.577326 0.590167 0.632945 O\n0.448988 0.405624 0.366796 O\n0.448273 0.409745 0.866431 O\n0.445164 0.904668 0.365543 O\n0.443864 0.909349 0.863868 O\n0.941545 0.406859 0.363778 O\n0.954309 0.400746 0.867997 O\n0.944389 0.905563 0.367510 O\n0.947450 0.905052 0.863677 O\n0.327453 0.285283 0.130038 O\n0.322133 0.294778 0.633231 O\n0.329757 0.790760 0.135233 O\n0.326380 0.794366 0.631353 O\n0.832254 0.289362 0.135582 O\n0.821779 0.285075 0.629156 O\n0.832894 0.788993 0.135820 O\n0.827309 0.789271 0.631885 O\n0.197523 0.210537 0.366965 O\n0.194865 0.215392 0.871774 O\n0.194675 0.710023 0.366506 O\n0.195342 0.713501 0.866592 O\n0.694712 0.208967 0.366409 O\n0.691286 0.208059 0.863948 O\n0.695677 0.710555 0.367487 O\n0.700193 0.715663 0.866232 O\n0.427252 0.072515 0.250161 O\n0.428940 0.063843 0.741229 O\n0.429765 0.576584 0.250340 O\n0.436198 0.573887 0.757644 O\n0.925018 0.069832 0.250095 O\n0.919865 0.068054 0.749292 O\n0.925080 0.574070 0.250313 O\n0.928300 0.578107 0.749649 O\n0.173054 0.430907 0.250144 O\n0.186349 0.439085 0.758376 O\n0.178884 0.923539 0.249862 O\n0.179209 0.919607 0.750045 O\n0.677715 0.427218 0.250219 O\n0.683778 0.441189 0.759133 O\n0.674462 0.927750 0.250210 O\n0.675932 0.922292 0.749853 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.007646230429964,
"density_atomic": 0.0769249474423865,
"volume": 1871.9544801489772,
"volume_molar": 7.828592622062338,
"formula_full": "Sr4 Ca28 Mn24 Fe8 O80",
"formula_reduced": "SrCa7Mn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1106.78858789,
"energy_per_atom": -7.686031860347222,
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"energy_uncorrected": -993.74858789,
"band_gap": 0.0,
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"total_magnetization": 135.6127763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.269000Z",
"spacegroup": 1
},
{
"id": "mp-1202066",
"created_at": "2022-09-04T14:47:19.717133Z",
"structure_string": "Ag8 H64 C16 S16 Br8 N32\n1.0\n6.215998 0.000000 0.000000\n0.000000 8.590120 0.000000\n-1.817837 0.000000 38.531734\nAg H C S Br N\n8 64 16 16 8 32\ndirect\n0.710080 0.809844 0.591705 Ag\n0.289920 0.309844 0.908295 Ag\n0.289920 0.190156 0.408295 Ag\n0.710080 0.690156 0.091705 Ag\n0.378524 0.748870 0.656662 Ag\n0.621476 0.248870 0.843338 Ag\n0.621476 0.251130 0.343338 Ag\n0.378524 0.751130 0.156662 Ag\n0.352846 0.990683 0.787161 H\n0.647154 0.490683 0.712839 H\n0.647154 0.009317 0.212839 H\n0.352846 0.509317 0.287161 H\n0.618389 0.988170 0.773759 H\n0.381611 0.488170 0.726241 H\n0.381611 0.011830 0.226241 H\n0.618389 0.511830 0.273759 H\n0.078275 0.896876 0.752843 H\n0.921725 0.396876 0.747157 H\n0.921725 0.103124 0.247157 H\n0.078275 0.603124 0.252843 H\n0.122650 0.821672 0.711413 H\n0.877350 0.321672 0.788587 H\n0.877350 0.178328 0.288587 H\n0.122650 0.678328 0.211413 H\n0.018693 0.461309 0.579716 H\n0.981307 0.961309 0.920284 H\n0.981307 0.538691 0.420284 H\n0.018693 0.038691 0.079716 H\n0.113256 0.494668 0.622720 H\n0.886744 0.994668 0.877280 H\n0.886744 0.505332 0.377280 H\n0.113256 0.005332 0.122720 H\n0.262909 0.460128 0.534725 H\n0.737091 0.960128 0.965275 H\n0.737091 0.539872 0.465275 H\n0.262909 0.039872 0.034725 H\n0.527489 0.524039 0.544625 H\n0.472511 0.024039 0.955375 H\n0.472511 0.475961 0.455375 H\n0.527489 0.975961 0.044625 H\n0.854190 0.273382 0.649715 H\n0.145810 0.773382 0.850285 H\n0.145810 0.726618 0.350285 H\n0.854190 0.226618 0.149715 H\n0.744937 0.126666 0.621869 H\n0.255063 0.626666 0.878131 H\n0.255063 0.873334 0.378131 H\n0.744937 0.373334 0.121869 H\n0.186395 0.249195 0.675065 H\n0.813605 0.749195 0.824935 H\n0.813605 0.750805 0.324935 H\n0.186395 0.250805 0.175065 H\n0.336190 0.074715 0.670742 H\n0.663810 0.574715 0.829258 H\n0.663810 0.925285 0.329258 H\n0.336190 0.425285 0.170742 H\n0.767685 0.231117 0.493316 H\n0.232315 0.731117 0.006684 H\n0.232315 0.768883 0.506684 H\n0.767685 0.268883 0.993316 H\n0.497566 0.193631 0.502342 H\n0.502434 0.693631 0.997658 H\n0.502434 0.806369 0.497658 H\n0.497566 0.306369 0.002342 H\n0.039514 0.156360 0.530016 H\n0.960486 0.656360 0.969984 H\n0.960486 0.843640 0.469984 H\n0.039514 0.343640 0.030016 H\n0.991082 0.060094 0.568986 H\n0.008918 0.560094 0.931014 H\n0.008918 0.939906 0.431014 H\n0.991082 0.439906 0.068986 H\n0.390661 0.905111 0.738102 C\n0.609339 0.405111 0.761898 C\n0.609339 0.094889 0.261898 C\n0.390661 0.594889 0.238102 C\n0.340500 0.509674 0.586317 C\n0.659500 0.009674 0.913683 C\n0.659500 0.490326 0.413683 C\n0.340500 0.990326 0.086317 C\n0.042832 0.080330 0.644524 C\n0.957168 0.580330 0.855476 C\n0.957168 0.919670 0.355476 C\n0.042832 0.419670 0.144524 C\n0.721300 0.124899 0.540039 C\n0.278700 0.624899 0.959961 C\n0.278700 0.875101 0.459961 C\n0.721300 0.375101 0.040039 C\n0.572321 0.875444 0.706557 S\n0.427679 0.375444 0.793443 S\n0.427679 0.124556 0.293443 S\n0.572321 0.624556 0.206557 S\n0.549056 0.560407 0.616023 S\n0.450944 0.060407 0.883977 S\n0.450944 0.439593 0.383977 S\n0.549056 0.939593 0.116023 S\n0.067536 0.899968 0.625311 S\n0.932464 0.399968 0.874689 S\n0.932464 0.100032 0.374689 S\n0.067536 0.600032 0.125311 S\n0.533371 0.055982 0.567568 S\n0.466629 0.555982 0.932432 S\n0.466629 0.944018 0.432432 S\n0.533371 0.444018 0.067568 S\n0.848826 0.675202 0.525896 Br\n0.151174 0.175202 0.974104 Br\n0.151174 0.324798 0.474104 Br\n0.848826 0.824798 0.025896 Br\n0.038761 0.509279 0.685791 Br\n0.961239 0.009279 0.814209 Br\n0.961239 0.490721 0.314209 Br\n0.038761 0.990721 0.185791 Br\n0.460054 0.961923 0.768960 N\n0.539946 0.461923 0.731040 N\n0.539946 0.038077 0.231040 N\n0.460054 0.538077 0.268960 N\n0.180027 0.875615 0.733379 N\n0.819973 0.375615 0.766621 N\n0.819973 0.124385 0.266621 N\n0.180027 0.624385 0.233379 N\n0.144731 0.479278 0.597162 N\n0.855269 0.979278 0.902838 N\n0.855269 0.520722 0.402838 N\n0.144731 0.020722 0.097162 N\n0.379194 0.494481 0.552852 N\n0.620806 0.994481 0.947148 N\n0.620806 0.505519 0.447148 N\n0.379194 0.005519 0.052852 N\n0.862908 0.164344 0.639340 N\n0.137092 0.664344 0.860660 N\n0.137092 0.835656 0.360660 N\n0.862908 0.335656 0.139340 N\n0.203672 0.140837 0.664278 N\n0.796328 0.640837 0.835722 N\n0.796328 0.859163 0.335722 N\n0.203672 0.359163 0.164278 N\n0.657181 0.188580 0.509686 N\n0.342819 0.688580 0.990314 N\n0.342819 0.811420 0.490314 N\n0.657181 0.311420 0.009686 N\n0.933913 0.122037 0.548000 N\n0.066087 0.622037 0.952000 N\n0.066087 0.877963 0.452000 N\n0.933913 0.377963 0.048000 N\n",
"nsites": 144,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Ag-Br-C-H-N-S",
"density": 2.195366997811742,
"density_atomic": 0.06998965322787241,
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"volume_molar": 8.604330043461003,
"formula_full": "Ag8 H64 C16 S16 Br8 N32",
"formula_reduced": "AgH8C2S2BrN4",
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"updated_at": "2021-11-28T01:38:02.369000Z",
"spacegroup": 14
},
{
"id": "mp-1229314",
"created_at": "2022-09-04T14:47:19.566193Z",
"structure_string": "Cu1 Ag64 Hg3 As16 S60\n1.0\n-13.178807 -7.631501 0.152108\n-13.177100 7.628397 0.122689\n0.038187 0.030326 -15.983567\nCu Ag Hg As S\n1 64 3 16 60\ndirect\n0.018885 0.231243 0.498092 Cu\n0.658196 0.489347 0.501718 Ag\n0.511832 0.343108 0.497968 Ag\n0.923648 0.414194 0.909697 Ag\n0.582999 0.077899 0.089243 Ag\n0.956435 0.606056 0.916196 Ag\n0.393982 0.043730 0.083867 Ag\n0.486124 0.746405 0.305136 Ag\n0.253287 0.514279 0.694889 Ag\n0.109721 0.380321 0.504000 Ag\n0.613020 0.885419 0.499602 Ag\n0.561478 0.709229 0.695973 Ag\n0.290776 0.438049 0.304755 Ag\n0.754213 0.716540 0.697061 Ag\n0.281640 0.246569 0.302956 Ag\n0.613527 0.538189 0.085675 Ag\n0.461613 0.387418 0.914577 Ag\n0.109144 0.043436 0.088250 Ag\n0.958988 0.889897 0.912982 Ag\n0.430748 0.924144 0.916129 Ag\n0.075703 0.568567 0.083710 Ag\n0.256546 0.004065 0.713564 Ag\n0.999537 0.741106 0.284093 Ag\n0.791115 0.244305 0.303885 Ag\n0.758665 0.210972 0.698718 Ag\n0.237331 0.764639 0.500995 Ag\n0.804845 0.691336 0.499726 Ag\n0.301072 0.196693 0.498367 Ag\n0.590940 0.354349 0.083859 Ag\n0.645147 0.410153 0.916584 Ag\n0.727514 0.275462 0.499764 Ag\n0.922728 0.090263 0.495874 Ag\n0.289541 0.744278 0.307751 Ag\n0.255706 0.710373 0.692629 Ag\n0.282816 0.952350 0.289650 Ag\n0.048167 0.715659 0.710123 Ag\n0.429781 0.570424 0.500044 Ag\n0.428985 0.670501 0.904149 Ag\n0.329579 0.570868 0.095536 Ag\n0.251038 0.212057 0.692198 Ag\n0.785522 0.746695 0.304067 Ag\n0.061486 0.207769 0.686126 Ag\n0.794250 0.935430 0.307871 Ag\n0.790822 0.442874 0.296918 Ag\n0.552623 0.212858 0.707574 Ag\n0.115664 0.286938 0.097798 Ag\n0.712622 0.883739 0.902800 Ag\n0.380533 0.980419 0.500736 Ag\n0.022550 0.612717 0.499777 Ag\n0.440564 0.115960 0.916116 Ag\n0.884521 0.557396 0.084044 Ag\n0.986130 0.245768 0.313239 Ag\n0.751967 0.017370 0.692757 Ag\n0.147353 0.992379 0.503668 Ag\n0.015806 0.855082 0.498740 Ag\n0.594953 0.808301 0.093468 Ag\n0.191966 0.403855 0.906104 Ag\n0.930992 0.166260 0.903072 Ag\n0.834406 0.070188 0.096206 Ag\n0.888618 0.467551 0.495861 Ag\n0.521864 0.112583 0.501571 Ag\n0.758887 0.504318 0.710091 Ag\n0.494637 0.242789 0.290570 Ag\n0.088789 0.852283 0.084852 Ag\n0.148044 0.911894 0.914937 Ag\n0.771590 0.980833 0.500948 Hg\n0.516795 0.734493 0.499577 Hg\n0.264539 0.481791 0.500791 Hg\n0.862028 0.306623 0.077735 As\n0.693505 0.139051 0.924909 As\n0.511005 0.987947 0.288889 As\n0.011743 0.488755 0.711646 As\n0.175693 0.162378 0.922426 As\n0.838047 0.823452 0.075317 As\n0.528960 0.471914 0.289400 As\n0.528987 0.470819 0.710674 As\n0.679930 0.655466 0.925608 As\n0.343889 0.320671 0.074644 As\n0.356206 0.803262 0.075919 As\n0.197184 0.643447 0.924058 As\n0.013572 0.487642 0.288220 As\n0.511787 0.986939 0.711404 As\n0.025246 0.975054 0.711538 As\n0.026218 0.973473 0.287741 As\n0.290318 0.962059 0.132942 S\n0.037910 0.709894 0.867186 S\n0.873780 0.056404 0.354408 S\n0.943423 0.126923 0.644381 S\n0.263847 0.749238 0.149319 S\n0.250260 0.736679 0.850695 S\n0.249754 0.000234 0.871236 S\n0.000211 0.749894 0.127277 S\n0.557435 0.955517 0.998088 S\n0.044638 0.441901 0.001621 S\n0.176537 0.905249 0.643736 S\n0.095214 0.822624 0.356327 S\n0.007359 0.223381 0.155701 S\n0.776659 0.993272 0.848339 S\n0.607984 0.547885 0.353720 S\n0.452233 0.392682 0.645753 S\n0.684157 0.641892 0.566697 S\n0.358384 0.314646 0.434286 S\n0.986366 0.014420 0.999991 S\n0.431014 0.913332 0.646037 S\n0.087393 0.568183 0.353659 S\n0.267054 0.219927 0.852673 S\n0.780311 0.732152 0.145012 S\n0.031928 0.236002 0.841957 S\n0.763908 0.968041 0.154050 S\n0.594733 0.834840 0.354454 S\n0.164716 0.405367 0.646184 S\n0.791369 0.463470 0.137928 S\n0.535969 0.209039 0.865021 S\n0.172363 0.151402 0.555897 S\n0.858807 0.812560 0.435467 S\n0.933625 0.413415 0.644829 S\n0.586161 0.066675 0.355577 S\n0.767294 0.250100 0.144603 S\n0.749568 0.233503 0.857120 S\n0.376574 0.553372 0.355609 S\n0.446541 0.623664 0.644620 S\n0.862271 0.557590 0.356340 S\n0.441644 0.138281 0.643623 S\n0.600192 0.320644 0.357616 S\n0.679700 0.400389 0.642429 S\n0.360078 0.057411 0.356696 S\n0.942600 0.639609 0.642727 S\n0.349186 0.823914 0.433421 S\n0.177735 0.650172 0.566170 S\n0.532537 0.741908 0.850463 S\n0.258153 0.467459 0.149901 S\n0.742849 0.498529 0.866438 S\n0.501363 0.257468 0.133861 S\n0.482519 0.517598 0.000178 S\n0.777414 0.705731 0.855232 S\n0.294469 0.222375 0.144924 S\n0.106204 0.046633 0.354525 S\n0.952716 0.893584 0.645526 S\n0.663920 0.904313 0.644434 S\n0.095276 0.336157 0.355942 S\n0.865479 0.310055 0.441148 S\n0.678820 0.148942 0.565673 S\n0.505827 0.722260 0.148423 S\n0.277303 0.494260 0.851519 S\n",
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"elements": [
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"S"
],
"chemical_system": "Ag-As-Cu-Hg-S",
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"volume_molar": 13.441548581555747,
"formula_full": "Cu1 Ag64 Hg3 As16 S60",
"formula_reduced": "CuAg64Hg3(As4S15)4",
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"updated_at": "2021-11-28T01:38:04.261000Z",
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},
{
"id": "mp-1099913",
"created_at": "2022-09-04T14:47:20.931670Z",
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"elements": [
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"formula_full": "K20 Na12 Nb24 W8 O80",
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"updated_at": "2021-11-28T01:38:06.732000Z",
"spacegroup": 1
},
{
"id": "mp-1076526",
"created_at": "2022-09-04T14:47:19.301506Z",
"structure_string": "Ca28 Mg4 Co32 O80\n1.0\n0.007436 -0.053254 10.682826\n11.112610 0.005580 0.008408\n-5.552010 14.719124 -5.420618\nCa Mg Co O\n28 4 32 80\ndirect\n0.305115 0.061774 0.604238 Ca\n0.303035 0.560041 0.602494 Ca\n0.805776 0.066613 0.604627 Ca\n0.804846 0.560903 0.110587 Ca\n0.801846 0.561689 0.606976 Ca\n0.197422 0.432910 0.392769 Ca\n0.203229 0.439113 0.894535 Ca\n0.199626 0.936461 0.390830 Ca\n0.194136 0.938837 0.893248 Ca\n0.696337 0.434356 0.394118 Ca\n0.691995 0.428856 0.889655 Ca\n0.696365 0.938746 0.391253 Ca\n0.694703 0.935609 0.892066 Ca\n0.053158 0.293784 0.113086 Ca\n0.049992 0.295438 0.604989 Ca\n0.057398 0.792074 0.605790 Ca\n0.557838 0.295004 0.111343 Ca\n0.551870 0.292573 0.603867 Ca\n0.554010 0.787684 0.110982 Ca\n0.551374 0.787385 0.604299 Ca\n0.445932 0.203575 0.390107 Ca\n0.450129 0.206892 0.890742 Ca\n0.443924 0.704593 0.389609 Ca\n0.438808 0.703741 0.886596 Ca\n0.949589 0.204568 0.390743 Ca\n0.942101 0.202855 0.888444 Ca\n0.952428 0.711761 0.392232 Ca\n0.948070 0.709557 0.893331 Ca\n0.289054 0.075931 0.117498 Mg\n0.276053 0.585259 0.123336 Mg\n0.779992 0.084026 0.116966 Mg\n0.029130 0.786601 0.119034 Mg\n0.010446 0.002660 0.009091 Co\n0.006904 0.003153 0.499851 Co\n0.007170 0.499712 0.000618 Co\n0.003065 0.499421 0.497881 Co\n0.507520 0.002514 0.004881 Co\n0.504877 0.000288 0.499630 Co\n0.507803 0.501858 0.003714 Co\n0.502907 0.497114 0.496919 Co\n0.261645 0.255827 0.006406 Co\n0.253169 0.247622 0.498469 Co\n0.261607 0.754322 0.008109 Co\n0.256759 0.748932 0.500252 Co\n0.760303 0.248273 0.003518 Co\n0.750962 0.250052 0.497209 Co\n0.757873 0.752290 0.002972 Co\n0.753016 0.748861 0.497712 Co\n0.101001 0.088446 0.245957 Co\n0.108473 0.095152 0.748821 Co\n0.112574 0.598722 0.254267 Co\n0.106631 0.594919 0.746487 Co\n0.600933 0.093307 0.249111 Co\n0.608054 0.088552 0.744087 Co\n0.601269 0.594067 0.247490 Co\n0.609124 0.593156 0.747779 Co\n0.359315 0.402809 0.248211 Co\n0.356490 0.403328 0.744556 Co\n0.348240 0.900712 0.245785 Co\n0.358696 0.903313 0.747684 Co\n0.858578 0.405400 0.254245 Co\n0.860090 0.404441 0.749092 Co\n0.857754 0.910310 0.248134 Co\n0.858903 0.903308 0.749062 Co\n0.121914 0.114759 0.481931 O\n0.126859 0.135417 0.989634 O\n0.119057 0.615074 0.479436 O\n0.130451 0.634359 0.990236 O\n0.617781 0.115362 0.480030 O\n0.630626 0.122061 0.989332 O\n0.616899 0.613738 0.482192 O\n0.628303 0.628970 0.987127 O\n0.153596 0.411044 0.032361 O\n0.132944 0.377786 0.515412 O\n0.148559 0.901531 0.022856 O\n0.140981 0.875872 0.514947 O\n0.639912 0.377439 0.012447 O\n0.632746 0.380180 0.516349 O\n0.645992 0.897729 0.025054 O\n0.635927 0.878625 0.511263 O\n0.368969 0.114103 0.480113 O\n0.378854 0.109056 0.985460 O\n0.369405 0.611932 0.479509 O\n0.375502 0.618139 0.983317 O\n0.866876 0.123529 0.481616 O\n0.878723 0.109224 0.994055 O\n0.871545 0.620820 0.483018 O\n0.879741 0.608701 0.987859 O\n0.387092 0.375602 0.013778 O\n0.380871 0.381718 0.510963 O\n0.385771 0.883112 0.022135 O\n0.390750 0.884052 0.517916 O\n0.891814 0.376493 0.017256 O\n0.881002 0.388722 0.514482 O\n0.902275 0.868560 0.024803 O\n0.887736 0.889372 0.511083 O\n0.116261 0.114487 0.148044 O\n0.081219 0.102875 0.636862 O\n0.098454 0.627730 0.149488 O\n0.078084 0.596672 0.632172 O\n0.606985 0.114066 0.147093 O\n0.581533 0.095650 0.631185 O\n0.607540 0.605660 0.144137 O\n0.577805 0.594765 0.633570 O\n0.442926 0.399778 0.361912 O\n0.448386 0.390574 0.852875 O\n0.432252 0.903486 0.361766 O\n0.451608 0.892107 0.857887 O\n0.941899 0.400442 0.367226 O\n0.955679 0.392811 0.859883 O\n0.946920 0.903830 0.359566 O\n0.948049 0.898301 0.861769 O\n0.350006 0.268737 0.145529 O\n0.331130 0.285130 0.631592 O\n0.351560 0.767885 0.147093 O\n0.330262 0.783856 0.634806 O\n0.844537 0.275850 0.149579 O\n0.830624 0.288454 0.635322 O\n0.852705 0.779732 0.146149 O\n0.837390 0.784984 0.638549 O\n0.181472 0.204828 0.361117 O\n0.195965 0.215953 0.858604 O\n0.195462 0.716194 0.366324 O\n0.196336 0.718136 0.855068 O\n0.679709 0.211760 0.362637 O\n0.701512 0.208526 0.852394 O\n0.683106 0.715953 0.358461 O\n0.701340 0.715639 0.858000 O\n0.412746 0.057894 0.236127 O\n0.428865 0.064203 0.748235 O\n0.411713 0.561452 0.236155 O\n0.427965 0.565722 0.747376 O\n0.912165 0.066798 0.234609 O\n0.926289 0.064898 0.748072 O\n0.932518 0.561655 0.251140 O\n0.927661 0.566496 0.750876 O\n0.180337 0.437203 0.250384 O\n0.178005 0.435298 0.749139 O\n0.159291 0.920054 0.235779 O\n0.178816 0.934474 0.749824 O\n0.677032 0.436038 0.252192 O\n0.679299 0.432866 0.749956 O\n0.677179 0.935769 0.248992 O\n0.676499 0.929201 0.748121 O\n",
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],
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},
{
"id": "mp-1076754",
"created_at": "2022-09-04T14:39:32.842134Z",
"structure_string": "K16 Na16 Mo28 W4 O80\n1.0\n0.009806 0.004011 11.508507\n11.766626 -0.010246 0.009809\n-5.902139 15.430764 -5.754015\nK Na Mo W O\n16 16 28 4 80\ndirect\n0.304951 0.066634 0.109182 K\n0.304164 0.562615 0.108894 K\n0.806115 0.065353 0.111199 K\n0.805554 0.563261 0.109522 K\n0.200036 0.936144 0.394678 K\n0.191904 0.927692 0.882997 K\n0.700879 0.435666 0.395567 K\n0.693169 0.429987 0.883976 K\n0.699431 0.934492 0.395445 K\n0.057821 0.295662 0.109123 K\n0.055075 0.792167 0.107816 K\n0.553838 0.293372 0.107764 K\n0.555004 0.794452 0.107158 K\n0.451233 0.711143 0.395880 K\n0.440964 0.705698 0.883281 K\n0.941571 0.703063 0.883516 K\n0.301062 0.071176 0.604245 Na\n0.299882 0.563999 0.599524 Na\n0.801675 0.067062 0.604166 Na\n0.796490 0.567340 0.601272 Na\n0.201958 0.436801 0.403221 Na\n0.197788 0.433934 0.897017 Na\n0.696845 0.933771 0.895327 Na\n0.050767 0.283333 0.602310 Na\n0.049140 0.785382 0.600892 Na\n0.550434 0.285537 0.601479 Na\n0.552086 0.785543 0.602813 Na\n0.451714 0.215427 0.404428 Na\n0.448407 0.211370 0.896117 Na\n0.950652 0.216635 0.404001 Na\n0.946533 0.211800 0.895278 Na\n0.949908 0.715771 0.403069 Na\n0.004998 0.998534 0.995653 Mo\n0.014557 0.002215 0.505077 Mo\n0.004419 0.496046 0.994900 Mo\n0.013937 0.501434 0.501657 Mo\n0.504743 0.998477 0.994048 Mo\n0.513888 0.005309 0.506848 Mo\n0.505505 0.496572 0.996117 Mo\n0.514430 0.501097 0.504880 Mo\n0.254720 0.247941 0.994286 Mo\n0.264247 0.253631 0.504217 Mo\n0.254667 0.746096 0.994737 Mo\n0.262927 0.749745 0.503656 Mo\n0.755957 0.245291 0.993602 Mo\n0.766428 0.251297 0.505078 Mo\n0.754690 0.749503 0.996153 Mo\n0.765047 0.753169 0.506773 Mo\n0.098173 0.106409 0.257271 Mo\n0.087485 0.096367 0.746491 Mo\n0.096677 0.593188 0.256857 Mo\n0.598193 0.100173 0.255198 Mo\n0.590306 0.088937 0.746757 Mo\n0.599657 0.592429 0.252120 Mo\n0.345801 0.403222 0.257331 Mo\n0.348643 0.914839 0.252705 Mo\n0.854478 0.406044 0.253859 Mo\n0.843105 0.398975 0.742891 Mo\n0.851934 0.911016 0.255532 Mo\n0.836946 0.910640 0.746546 Mo\n0.086925 0.583260 0.738865 W\n0.588817 0.589579 0.742722 W\n0.337371 0.400261 0.748366 W\n0.337563 0.908926 0.740645 W\n0.128659 0.124582 0.489997 O\n0.121909 0.120416 0.983586 O\n0.126790 0.615732 0.482124 O\n0.123967 0.613495 0.983420 O\n0.630767 0.124944 0.493611 O\n0.623953 0.116219 0.981513 O\n0.631937 0.622969 0.493573 O\n0.623612 0.618789 0.985918 O\n0.132237 0.375914 0.002011 O\n0.146575 0.387054 0.519650 O\n0.134261 0.876543 0.006191 O\n0.145184 0.881971 0.520751 O\n0.633160 0.374248 0.004669 O\n0.646394 0.383404 0.521309 O\n0.634898 0.879385 0.005268 O\n0.648086 0.887840 0.525604 O\n0.381571 0.122565 0.488935 O\n0.374039 0.118580 0.981659 O\n0.378592 0.616194 0.491089 O\n0.372131 0.613773 0.984702 O\n0.883021 0.120021 0.489306 O\n0.872960 0.114526 0.980998 O\n0.883293 0.621975 0.490884 O\n0.873691 0.617175 0.986352 O\n0.382927 0.377333 0.003733 O\n0.396439 0.385455 0.519641 O\n0.383579 0.879233 0.005600 O\n0.397557 0.890478 0.525870 O\n0.885236 0.375727 0.004692 O\n0.898880 0.386358 0.522097 O\n0.882026 0.879996 0.004929 O\n0.897211 0.886804 0.522393 O\n0.074020 0.089910 0.138395 O\n0.091644 0.109958 0.640316 O\n0.076598 0.584993 0.141273 O\n0.092994 0.611277 0.638563 O\n0.574225 0.089620 0.137898 O\n0.590049 0.112165 0.643476 O\n0.577378 0.590321 0.137694 O\n0.594019 0.611643 0.638757 O\n0.448399 0.390212 0.364695 O\n0.439195 0.393352 0.857873 O\n0.446094 0.909352 0.365132 O\n0.443278 0.911761 0.855087 O\n0.951829 0.390040 0.362831 O\n0.938846 0.397251 0.855285 O\n0.944919 0.893236 0.364903 O\n0.941229 0.906601 0.856408 O\n0.324238 0.302538 0.138453 O\n0.339927 0.282737 0.638822 O\n0.329878 0.800054 0.140139 O\n0.337779 0.776242 0.639568 O\n0.833200 0.299170 0.138107 O\n0.848573 0.275351 0.639650 O\n0.832995 0.801922 0.140776 O\n0.842291 0.784890 0.643830 O\n0.205164 0.224247 0.364324 O\n0.192710 0.210287 0.855302 O\n0.203508 0.710075 0.365352 O\n0.187955 0.692079 0.855884 O\n0.710149 0.207988 0.365421 O\n0.702006 0.199535 0.855585 O\n0.700561 0.704526 0.365883 O\n0.682373 0.707343 0.856727 O\n0.441794 0.072017 0.267812 O\n0.422178 0.067256 0.749962 O\n0.441008 0.545461 0.253873 O\n0.418173 0.540631 0.730186 O\n0.943493 0.068896 0.270179 O\n0.920243 0.063751 0.747278 O\n0.938035 0.566652 0.267613 O\n0.915700 0.545734 0.729785 O\n0.188640 0.448509 0.268208 O\n0.170740 0.432464 0.750632 O\n0.186703 0.957077 0.251946 O\n0.165509 0.937906 0.731416 O\n0.692564 0.448068 0.253012 O\n0.673297 0.435836 0.731656 O\n0.688979 0.952921 0.252819 O\n0.667089 0.933545 0.746140 O\n",
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"elements": [
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"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 4.526640931515286,
"density_atomic": 0.0689275080260353,
"volume": 2089.151401579879,
"volume_molar": 8.736919311989803,
"formula_full": "K16 Na16 Mo28 W4 O80",
"formula_reduced": "K4Na4Mo7WO20",
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"energy": -1054.22045816,
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"band_gap": 0.4502999999999999,
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"total_magnetization": 63.9295146,
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"updated_at": "2021-11-28T01:34:29.704000Z",
"spacegroup": 1
},
{
"id": "mp-1203978",
"created_at": "2022-09-04T14:39:30.848102Z",
"structure_string": "Sb12 Se24 N12 Cl96\n1.0\n7.421857 0.000000 0.000000\n0.000000 15.403432 0.000000\n0.000000 0.000000 38.992101\nSb Se N Cl\n12 24 12 96\ndirect\n0.844381 0.442240 0.738133 Sb\n0.344381 0.557760 0.261867 Sb\n0.344381 0.057760 0.238133 Sb\n0.844381 0.942240 0.761867 Sb\n0.222991 0.982939 0.589861 Sb\n0.722991 0.017061 0.410139 Sb\n0.722991 0.517061 0.089861 Sb\n0.222991 0.482939 0.910139 Sb\n0.346349 0.492479 0.580503 Sb\n0.846349 0.507521 0.419497 Sb\n0.846349 0.007521 0.080503 Sb\n0.346349 0.992479 0.919497 Sb\n0.386230 0.634659 0.695864 Se\n0.886230 0.365341 0.304136 Se\n0.886230 0.865341 0.195864 Se\n0.386230 0.134659 0.804136 Se\n0.264122 0.723917 0.763432 Se\n0.764122 0.276083 0.236568 Se\n0.764122 0.776083 0.263432 Se\n0.264122 0.223917 0.736568 Se\n0.846740 0.674793 0.532460 Se\n0.346740 0.325207 0.467540 Se\n0.346740 0.825207 0.032460 Se\n0.846740 0.174793 0.967540 Se\n0.716150 0.795552 0.593625 Se\n0.216150 0.204448 0.406375 Se\n0.216150 0.704448 0.093625 Se\n0.716150 0.295552 0.906375 Se\n0.694614 0.171956 0.566682 Se\n0.194614 0.828044 0.433318 Se\n0.194614 0.328044 0.066682 Se\n0.694614 0.671956 0.933318 Se\n0.845542 0.307235 0.618803 Se\n0.345542 0.692765 0.381197 Se\n0.345542 0.192765 0.118803 Se\n0.845542 0.807235 0.881197 Se\n0.363797 0.639478 0.739782 N\n0.863797 0.360522 0.260218 N\n0.863797 0.860522 0.239782 N\n0.363797 0.139478 0.760218 N\n0.824212 0.707795 0.574395 N\n0.324212 0.292205 0.425605 N\n0.324212 0.792205 0.074395 N\n0.824212 0.207795 0.925605 N\n0.802061 0.269261 0.578042 N\n0.302061 0.730739 0.421958 N\n0.302061 0.230739 0.078042 N\n0.802061 0.769261 0.921958 N\n0.275805 0.758271 0.677985 Cl\n0.775805 0.241729 0.322015 Cl\n0.775805 0.741729 0.177985 Cl\n0.275805 0.258271 0.822015 Cl\n0.281205 0.669254 0.814050 Cl\n0.781205 0.330746 0.185950 Cl\n0.781205 0.830746 0.314050 Cl\n0.281205 0.169254 0.685950 Cl\n0.714551 0.772066 0.500747 Cl\n0.214551 0.227934 0.499253 Cl\n0.214551 0.727934 0.000747 Cl\n0.714551 0.272066 0.999253 Cl\n0.769661 0.767020 0.646653 Cl\n0.269661 0.232980 0.353347 Cl\n0.269661 0.732980 0.146653 Cl\n0.769661 0.267020 0.853347 Cl\n0.718706 0.180812 0.511816 Cl\n0.218706 0.819188 0.488184 Cl\n0.218706 0.319188 0.011816 Cl\n0.718706 0.680812 0.988184 Cl\n0.743679 0.206245 0.652661 Cl\n0.243679 0.793755 0.347339 Cl\n0.243679 0.293755 0.152661 Cl\n0.743679 0.706245 0.847339 Cl\n0.892433 0.584049 0.713141 Cl\n0.392433 0.415951 0.286859 Cl\n0.392433 0.915951 0.213141 Cl\n0.892433 0.084049 0.786859 Cl\n0.024329 0.380649 0.691103 Cl\n0.524329 0.619351 0.308897 Cl\n0.524329 0.119351 0.191103 Cl\n0.024329 0.880649 0.808897 Cl\n0.791317 0.296805 0.759161 Cl\n0.291317 0.703195 0.240839 Cl\n0.291317 0.203195 0.259161 Cl\n0.791317 0.796805 0.740839 Cl\n0.677896 0.503061 0.784624 Cl\n0.177896 0.496939 0.215376 Cl\n0.177896 0.996939 0.284624 Cl\n0.677896 0.003061 0.715376 Cl\n0.121548 0.451570 0.769427 Cl\n0.621548 0.548430 0.230573 Cl\n0.621548 0.048430 0.269427 Cl\n0.121548 0.951570 0.730573 Cl\n0.572921 0.429587 0.703770 Cl\n0.072921 0.570413 0.296230 Cl\n0.072921 0.070413 0.203770 Cl\n0.572921 0.929587 0.796230 Cl\n0.215233 0.140083 0.592146 Cl\n0.715233 0.859917 0.407854 Cl\n0.715233 0.359917 0.092146 Cl\n0.215233 0.640083 0.907854 Cl\n0.439660 0.992453 0.543529 Cl\n0.939660 0.007547 0.456471 Cl\n0.939660 0.507547 0.043529 Cl\n0.439660 0.492453 0.956471 Cl\n0.236467 0.826261 0.585823 Cl\n0.736467 0.173739 0.414177 Cl\n0.736467 0.673739 0.085823 Cl\n0.236467 0.326261 0.914177 Cl\n0.011825 0.976430 0.635933 Cl\n0.511825 0.023570 0.364067 Cl\n0.511825 0.523570 0.135933 Cl\n0.011825 0.476430 0.864067 Cl\n0.473715 0.980323 0.629387 Cl\n0.973715 0.019677 0.370613 Cl\n0.973715 0.519677 0.129387 Cl\n0.473715 0.480323 0.870613 Cl\n0.978605 0.982539 0.548859 Cl\n0.478605 0.017461 0.451141 Cl\n0.478605 0.517461 0.048859 Cl\n0.978605 0.482539 0.951141 Cl\n0.342502 0.359612 0.613437 Cl\n0.842502 0.640388 0.386563 Cl\n0.842502 0.140388 0.113437 Cl\n0.342502 0.859612 0.886563 Cl\n0.153450 0.561921 0.621878 Cl\n0.653450 0.438079 0.378122 Cl\n0.653450 0.938079 0.121878 Cl\n0.153450 0.061921 0.878122 Cl\n0.356010 0.623472 0.546337 Cl\n0.856010 0.376528 0.453663 Cl\n0.856010 0.876528 0.046337 Cl\n0.356010 0.123472 0.953663 Cl\n0.540485 0.422973 0.538749 Cl\n0.040485 0.577027 0.461251 Cl\n0.040485 0.077027 0.038749 Cl\n0.540485 0.922973 0.961251 Cl\n0.607953 0.539349 0.612092 Cl\n0.107953 0.460651 0.387908 Cl\n0.107953 0.960651 0.112092 Cl\n0.607953 0.039349 0.887908 Cl\n0.082044 0.446628 0.549611 Cl\n0.582044 0.553372 0.450389 Cl\n0.582044 0.053372 0.049611 Cl\n0.082044 0.946628 0.950389 Cl\n",
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"elements": [
"Sb",
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-N-Sb-Se",
"density": 2.5806745300326273,
"density_atomic": 0.0323039609991099,
"volume": 4457.657684887861,
"volume_molar": 18.642112526590576,
"formula_full": "Sb12 Se24 N12 Cl96",
"formula_reduced": "SbSe2NCl8",
"formula_anonymous": "ABC2D8",
"energy": -519.75474183,
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"updated_at": "2021-11-28T01:34:34.271000Z",
"spacegroup": 33
},
{
"id": "mp-1076496",
"created_at": "2022-09-04T14:39:29.127489Z",
"structure_string": "Sr16 Ca16 Mn32 O80\n1.0\n-0.001644 -0.012131 11.042109\n11.166806 0.000284 -0.001684\n-5.581989 15.734863 -5.537130\nSr Ca Mn O\n16 16 32 80\ndirect\n0.308830 0.559834 0.611231 Sr\n0.807545 0.056659 0.608721 Sr\n0.810655 0.558645 0.611191 Sr\n0.195831 0.439001 0.386318 Sr\n0.201014 0.442586 0.894069 Sr\n0.696353 0.439413 0.386208 Sr\n0.697643 0.937564 0.385912 Sr\n0.702146 0.941137 0.893869 Sr\n0.060982 0.299856 0.610579 Sr\n0.060027 0.802286 0.609811 Sr\n0.559114 0.301147 0.610826 Sr\n0.559209 0.801757 0.609687 Sr\n0.445845 0.197095 0.386356 Sr\n0.451413 0.201714 0.892217 Sr\n0.947119 0.196242 0.386322 Sr\n0.950340 0.201899 0.893448 Sr\n0.305222 0.063584 0.104490 Ca\n0.306953 0.058984 0.603990 Ca\n0.305438 0.564030 0.105787 Ca\n0.803787 0.063553 0.104064 Ca\n0.807036 0.563035 0.106189 Ca\n0.201711 0.936146 0.391944 Ca\n0.204385 0.938727 0.899570 Ca\n0.703349 0.439605 0.900074 Ca\n0.053992 0.291132 0.104971 Ca\n0.055945 0.791762 0.104816 Ca\n0.552863 0.290721 0.103476 Ca\n0.555422 0.790925 0.102925 Ca\n0.448114 0.704206 0.392004 Ca\n0.451453 0.709487 0.898324 Ca\n0.950190 0.704742 0.392027 Ca\n0.953958 0.710257 0.899578 Ca\n0.009710 0.000623 0.003731 Mn\n0.004700 0.997972 0.497343 Mn\n0.007175 0.502584 0.003307 Mn\n0.002278 0.499667 0.497615 Mn\n0.507946 0.000805 0.002822 Mn\n0.502192 0.998608 0.497441 Mn\n0.508422 0.502259 0.002997 Mn\n0.501904 0.499004 0.497227 Mn\n0.258140 0.252125 0.003659 Mn\n0.253422 0.247996 0.498557 Mn\n0.258343 0.752302 0.003008 Mn\n0.252600 0.748979 0.496929 Mn\n0.758301 0.253972 0.004665 Mn\n0.752898 0.249126 0.498356 Mn\n0.758447 0.749559 0.001719 Mn\n0.752575 0.746973 0.496283 Mn\n0.104769 0.085391 0.243558 Mn\n0.118442 0.093181 0.755645 Mn\n0.105254 0.598373 0.244872 Mn\n0.114734 0.604173 0.756622 Mn\n0.603262 0.085512 0.241478 Mn\n0.608766 0.099842 0.751852 Mn\n0.603672 0.592177 0.243188 Mn\n0.612891 0.596476 0.759095 Mn\n0.353285 0.408341 0.243420 Mn\n0.368286 0.408191 0.756185 Mn\n0.350709 0.897677 0.244067 Mn\n0.359790 0.904977 0.753872 Mn\n0.854585 0.409114 0.244387 Mn\n0.860180 0.415120 0.759585 Mn\n0.858779 0.896190 0.241659 Mn\n0.867938 0.903178 0.754226 Mn\n0.128404 0.118350 0.493831 O\n0.129963 0.121184 0.994902 O\n0.120884 0.623695 0.489438 O\n0.124955 0.626102 0.993229 O\n0.624920 0.122266 0.494343 O\n0.629190 0.125920 0.997942 O\n0.621959 0.622987 0.491592 O\n0.626787 0.621407 0.990617 O\n0.137518 0.382900 0.017227 O\n0.129205 0.375509 0.502709 O\n0.138381 0.880136 0.013092 O\n0.130959 0.876094 0.499035 O\n0.639401 0.384563 0.016694 O\n0.628421 0.375471 0.500846 O\n0.636454 0.877990 0.013460 O\n0.625267 0.871063 0.497472 O\n0.371431 0.116168 0.491744 O\n0.375211 0.117814 0.993379 O\n0.375775 0.623968 0.492730 O\n0.380115 0.624476 0.993955 O\n0.877562 0.121598 0.496666 O\n0.879672 0.122492 0.997466 O\n0.875251 0.622328 0.491866 O\n0.875554 0.618438 0.989915 O\n0.387665 0.385539 0.015560 O\n0.378510 0.376170 0.501924 O\n0.387776 0.883555 0.014246 O\n0.377877 0.878503 0.502739 O\n0.885341 0.385730 0.014169 O\n0.878407 0.375728 0.501257 O\n0.889909 0.881995 0.015050 O\n0.880503 0.873332 0.498985 O\n0.086867 0.090100 0.133359 O\n0.087071 0.074889 0.640282 O\n0.075175 0.596089 0.131143 O\n0.071766 0.583504 0.638926 O\n0.580055 0.092325 0.131537 O\n0.574598 0.078502 0.635268 O\n0.578228 0.596069 0.131730 O\n0.576364 0.579857 0.643415 O\n0.429678 0.417658 0.356874 O\n0.449008 0.415436 0.873281 O\n0.431982 0.913257 0.358952 O\n0.449042 0.913377 0.870255 O\n0.930821 0.417203 0.357627 O\n0.945637 0.415027 0.872676 O\n0.937492 0.914421 0.357478 O\n0.949546 0.910921 0.871738 O\n0.334259 0.291202 0.133286 O\n0.329631 0.301341 0.639384 O\n0.325311 0.786812 0.131459 O\n0.319459 0.803728 0.638358 O\n0.836271 0.293623 0.134555 O\n0.825860 0.315794 0.644352 O\n0.831481 0.783575 0.129242 O\n0.824205 0.806514 0.636666 O\n0.181091 0.188882 0.357213 O\n0.194502 0.206179 0.870613 O\n0.191253 0.697730 0.359656 O\n0.203190 0.712814 0.872961 O\n0.681661 0.183377 0.356220 O\n0.688522 0.209222 0.870050 O\n0.690078 0.687267 0.357530 O\n0.702830 0.707256 0.872001 O\n0.424608 0.058521 0.238083 O\n0.426757 0.066111 0.745160 O\n0.426262 0.577889 0.246272 O\n0.438695 0.583089 0.762163 O\n0.925999 0.062021 0.236920 O\n0.942768 0.067215 0.752552 O\n0.926615 0.577410 0.247482 O\n0.936909 0.579689 0.763737 O\n0.174002 0.428305 0.237961 O\n0.190407 0.441838 0.753844 O\n0.173689 0.917404 0.245840 O\n0.186966 0.927195 0.762565 O\n0.673012 0.424072 0.236710 O\n0.682906 0.430130 0.762750 O\n0.679346 0.921556 0.237206 O\n0.692619 0.941934 0.754224 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.3504093140404185,
"density_atomic": 0.07424762605323477,
"volume": 1939.4559483525238,
"volume_molar": 8.11088661027652,
"formula_full": "Sr16 Ca16 Mn32 O80",
"formula_reduced": "SrCaMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -1115.2911212,
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"band_gap": 0.0,
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"total_magnetization": 127.6066658,
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"updated_at": "2021-11-28T01:34:23.915000Z",
"spacegroup": 1
},
{
"id": "mp-1196434",
"created_at": "2022-09-04T14:39:25.996344Z",
"structure_string": "K60 Fe24 Te60\n1.0\n17.229111 0.000000 0.000000\n0.000000 17.229111 0.000000\n-0.000000 0.000000 17.229111\nK Fe Te\n60 24 60\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.126461 0.873539 0.373539 K\n0.873539 0.373539 0.126461 K\n0.373539 0.126461 0.873539 K\n0.626461 0.626461 0.626461 K\n0.873539 0.126461 0.626461 K\n0.126461 0.626461 0.873539 K\n0.626461 0.873539 0.126461 K\n0.373539 0.373539 0.373539 K\n0.130868 0.604350 0.112451 K\n0.869132 0.104350 0.387549 K\n0.369132 0.395650 0.612451 K\n0.630868 0.895650 0.887549 K\n0.112451 0.130868 0.604350 K\n0.387549 0.869132 0.104350 K\n0.612451 0.369132 0.395650 K\n0.887549 0.630868 0.895650 K\n0.604350 0.112451 0.130868 K\n0.104350 0.387549 0.869132 K\n0.395650 0.612451 0.369132 K\n0.895650 0.887549 0.630868 K\n0.869132 0.395650 0.887549 K\n0.130868 0.895650 0.612451 K\n0.630868 0.604350 0.387549 K\n0.369132 0.104350 0.112451 K\n0.887549 0.869132 0.395650 K\n0.612451 0.130868 0.895650 K\n0.387549 0.630868 0.604350 K\n0.112451 0.369132 0.104350 K\n0.395650 0.887549 0.869132 K\n0.895650 0.612451 0.130868 K\n0.604350 0.387549 0.630868 K\n0.104350 0.112451 0.369132 K\n0.153351 0.614390 0.350153 K\n0.846649 0.114390 0.149847 K\n0.346649 0.385610 0.850153 K\n0.653351 0.885610 0.649847 K\n0.350153 0.153351 0.614390 K\n0.149847 0.846649 0.114390 K\n0.850153 0.346649 0.385610 K\n0.649847 0.653351 0.885610 K\n0.614390 0.350153 0.153351 K\n0.114390 0.149847 0.846649 K\n0.385610 0.850153 0.346649 K\n0.885610 0.649847 0.653351 K\n0.846649 0.385610 0.649847 K\n0.153351 0.885610 0.850153 K\n0.653351 0.614390 0.149847 K\n0.346649 0.114390 0.350153 K\n0.649847 0.846649 0.385610 K\n0.850153 0.153351 0.885610 K\n0.149847 0.653351 0.614390 K\n0.350153 0.346649 0.114390 K\n0.385610 0.649847 0.846649 K\n0.885610 0.850153 0.153351 K\n0.614390 0.149847 0.653351 K\n0.114390 0.350153 0.346649 K\n0.334165 0.553807 0.157393 Fe\n0.665835 0.053807 0.342607 Fe\n0.165835 0.446193 0.657393 Fe\n0.834165 0.946193 0.842607 Fe\n0.157393 0.334165 0.553807 Fe\n0.342607 0.665835 0.053807 Fe\n0.657393 0.165835 0.446193 Fe\n0.842607 0.834165 0.946193 Fe\n0.553807 0.157393 0.334165 Fe\n0.053807 0.342607 0.665835 Fe\n0.446193 0.657393 0.165835 Fe\n0.946193 0.842607 0.834165 Fe\n0.665835 0.446193 0.842607 Fe\n0.334165 0.946193 0.657393 Fe\n0.834165 0.553807 0.342607 Fe\n0.165835 0.053807 0.157393 Fe\n0.842607 0.665835 0.446193 Fe\n0.657393 0.334165 0.946193 Fe\n0.342607 0.834165 0.553807 Fe\n0.157393 0.165835 0.053807 Fe\n0.446193 0.842607 0.665835 Fe\n0.946193 0.657393 0.334165 Fe\n0.553807 0.342607 0.834165 Fe\n0.053807 0.157393 0.165835 Fe\n0.302719 0.697281 0.197281 Te\n0.697281 0.197281 0.302719 Te\n0.197281 0.302719 0.697281 Te\n0.802719 0.802719 0.802719 Te\n0.697281 0.302719 0.802719 Te\n0.302719 0.802719 0.697281 Te\n0.802719 0.697281 0.302719 Te\n0.197281 0.197281 0.197281 Te\n0.473123 0.511134 0.201098 Te\n0.526877 0.011134 0.298902 Te\n0.026877 0.488866 0.701098 Te\n0.973123 0.988866 0.798902 Te\n0.201098 0.473123 0.511134 Te\n0.298902 0.526877 0.011134 Te\n0.701098 0.026877 0.488866 Te\n0.798902 0.973123 0.988866 Te\n0.511134 0.201098 0.473123 Te\n0.011134 0.298902 0.526877 Te\n0.488866 0.701098 0.026877 Te\n0.988866 0.798902 0.973123 Te\n0.526877 0.488866 0.798902 Te\n0.473123 0.988866 0.701098 Te\n0.973123 0.511134 0.298902 Te\n0.026877 0.011134 0.201098 Te\n0.798902 0.526877 0.488866 Te\n0.701098 0.473123 0.988866 Te\n0.298902 0.973123 0.511134 Te\n0.201098 0.026877 0.011134 Te\n0.488866 0.798902 0.526877 Te\n0.988866 0.701098 0.473123 Te\n0.511134 0.298902 0.973123 Te\n0.011134 0.201098 0.026877 Te\n0.260866 0.740604 0.468303 Te\n0.739134 0.240604 0.031697 Te\n0.239134 0.259396 0.968303 Te\n0.760866 0.759396 0.531697 Te\n0.468303 0.260866 0.740604 Te\n0.031697 0.739134 0.240604 Te\n0.968303 0.239134 0.259396 Te\n0.531697 0.760866 0.759396 Te\n0.740604 0.468303 0.260866 Te\n0.240604 0.031697 0.739134 Te\n0.259396 0.968303 0.239134 Te\n0.759396 0.531697 0.760866 Te\n0.739134 0.259396 0.531697 Te\n0.260866 0.759396 0.968303 Te\n0.760866 0.740604 0.031697 Te\n0.239134 0.240604 0.468303 Te\n0.531697 0.739134 0.259396 Te\n0.968303 0.260866 0.759396 Te\n0.031697 0.760866 0.740604 Te\n0.468303 0.239134 0.240604 Te\n0.259396 0.531697 0.739134 Te\n0.759396 0.968303 0.260866 Te\n0.740604 0.031697 0.760866 Te\n0.240604 0.468303 0.239134 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n",
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"elements": [
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],
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"density": 3.6826203537233844,
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"volume": 5114.328347826689,
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"formula_full": "K60 Fe24 Te60",
"formula_reduced": "K5Fe2Te5",
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"energy": -583.66039608,
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"updated_at": "2021-11-28T01:34:27.437000Z",
"spacegroup": 205
},
{
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{
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}