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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12124",
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"results": [
{
"id": "mp-1099948",
"created_at": "2022-09-04T14:39:40.023772Z",
"structure_string": "K16 Na16 Nb4 W28 O80\n1.0\n0.031517 0.028096 11.594069\n11.785613 0.049324 0.031863\n-5.843092 15.494372 -5.775306\nK Na Nb W O\n16 16 4 28 80\ndirect\n0.300436 0.061816 0.110841 K\n0.302696 0.561278 0.109741 K\n0.803093 0.060541 0.110661 K\n0.799170 0.559490 0.108938 K\n0.205304 0.937584 0.392038 K\n0.186204 0.935717 0.879980 K\n0.700539 0.442641 0.394939 K\n0.694416 0.427260 0.881345 K\n0.697392 0.933886 0.390661 K\n0.055990 0.292731 0.111991 K\n0.054920 0.795910 0.107916 K\n0.549779 0.293771 0.108874 K\n0.551551 0.794535 0.106340 K\n0.453497 0.713203 0.395008 K\n0.441811 0.704360 0.880845 K\n0.941289 0.701514 0.878019 K\n0.293879 0.071036 0.601695 Na\n0.306013 0.566353 0.602998 Na\n0.799518 0.061045 0.597807 Na\n0.815345 0.564654 0.603458 Na\n0.202825 0.441569 0.406562 Na\n0.195069 0.426091 0.898384 Na\n0.704207 0.937473 0.897548 Na\n0.047345 0.275250 0.598630 Na\n0.052960 0.792956 0.605125 Na\n0.564092 0.286639 0.600523 Na\n0.554875 0.786521 0.601841 Na\n0.448983 0.210935 0.404952 Na\n0.438868 0.212983 0.895437 Na\n0.952842 0.220372 0.403657 Na\n0.943137 0.213413 0.899157 Na\n0.951434 0.716791 0.404871 Na\n0.123676 0.573917 0.742830 Nb\n0.604548 0.578120 0.742042 Nb\n0.322361 0.413190 0.744853 Nb\n0.346025 0.917688 0.742130 Nb\n0.001492 0.998125 0.995736 W\n0.012646 0.001205 0.501242 W\n0.000953 0.495446 0.997012 W\n0.015175 0.503946 0.503072 W\n0.499426 0.996810 0.993770 W\n0.514034 0.008389 0.508644 W\n0.498459 0.496610 0.993425 W\n0.516730 0.502836 0.508375 W\n0.251914 0.248109 0.997254 W\n0.262068 0.256332 0.506342 W\n0.248476 0.744832 0.992388 W\n0.265740 0.752733 0.506079 W\n0.749301 0.244378 0.993338 W\n0.764515 0.250111 0.502596 W\n0.750779 0.745847 0.993159 W\n0.765771 0.753966 0.507567 W\n0.106846 0.104971 0.260323 W\n0.069838 0.121772 0.747112 W\n0.099730 0.595084 0.257792 W\n0.598142 0.103606 0.255754 W\n0.596218 0.085871 0.745412 W\n0.597094 0.604857 0.250931 W\n0.349135 0.400305 0.261242 W\n0.364607 0.894035 0.249629 W\n0.851505 0.405070 0.251146 W\n0.876115 0.392751 0.743291 W\n0.856234 0.906422 0.249357 W\n0.838460 0.913636 0.743732 W\n0.127221 0.127813 0.487858 O\n0.118717 0.120842 0.986387 O\n0.132455 0.620650 0.488889 O\n0.118996 0.611898 0.980303 O\n0.629186 0.126947 0.492211 O\n0.616078 0.111147 0.975133 O\n0.634371 0.625171 0.498929 O\n0.618949 0.616047 0.981058 O\n0.130318 0.377875 0.005951 O\n0.148959 0.391075 0.521292 O\n0.127617 0.873153 0.000953 O\n0.144586 0.880823 0.517958 O\n0.623792 0.370013 0.997364 O\n0.652016 0.389013 0.527373 O\n0.628661 0.874112 0.997265 O\n0.648395 0.889053 0.527862 O\n0.384398 0.130188 0.498941 O\n0.372746 0.117868 0.985670 O\n0.383290 0.619626 0.496585 O\n0.367301 0.614723 0.982512 O\n0.880568 0.119426 0.483646 O\n0.869218 0.115967 0.983551 O\n0.885154 0.623414 0.493897 O\n0.870139 0.615894 0.984551 O\n0.378544 0.377720 0.002559 O\n0.401814 0.390201 0.528962 O\n0.377675 0.875291 0.002086 O\n0.400176 0.891837 0.529614 O\n0.881592 0.376853 0.008701 O\n0.899775 0.385012 0.520746 O\n0.875769 0.875427 0.000382 O\n0.896259 0.882687 0.519986 O\n0.066463 0.077802 0.135718 O\n0.079706 0.096381 0.632695 O\n0.068250 0.586265 0.140632 O\n0.095134 0.609238 0.642120 O\n0.569403 0.076073 0.132756 O\n0.592783 0.117638 0.643870 O\n0.574117 0.582976 0.130718 O\n0.591457 0.619076 0.646559 O\n0.448808 0.394515 0.373007 O\n0.419201 0.408278 0.852911 O\n0.442163 0.926601 0.373564 O\n0.429578 0.909078 0.851067 O\n0.953904 0.402451 0.365920 O\n0.937228 0.394635 0.861176 O\n0.949639 0.901225 0.364817 O\n0.937117 0.912320 0.856989 O\n0.318838 0.306090 0.138171 O\n0.314242 0.288093 0.643244 O\n0.315113 0.798322 0.130623 O\n0.344537 0.784209 0.645803 O\n0.819686 0.294409 0.135625 O\n0.842120 0.263641 0.634723 O\n0.823889 0.796768 0.134289 O\n0.844205 0.782771 0.644867 O\n0.207285 0.226035 0.369055 O\n0.194244 0.200663 0.861613 O\n0.210366 0.706703 0.368452 O\n0.187490 0.695033 0.850865 O\n0.701691 0.215082 0.365949 O\n0.697203 0.199773 0.855815 O\n0.699804 0.704057 0.369174 O\n0.680969 0.699101 0.849518 O\n0.449129 0.072187 0.273120 O\n0.420053 0.065865 0.742435 O\n0.446514 0.536707 0.253205 O\n0.443711 0.530651 0.735034 O\n0.954441 0.071013 0.276425 O\n0.904886 0.075870 0.748348 O\n0.944476 0.567845 0.272134 O\n0.946804 0.535095 0.733196 O\n0.195211 0.450166 0.274082 O\n0.150269 0.404158 0.745475 O\n0.203670 0.959807 0.246391 O\n0.185323 0.935367 0.732190 O\n0.692864 0.454683 0.250233 O\n0.701796 0.447269 0.734849 O\n0.698189 0.959157 0.246395 O\n0.665808 0.929806 0.746652 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 6.096687948969922,
"density_atomic": 0.06784692687058091,
"volume": 2122.424797141988,
"volume_molar": 8.876070056182986,
"formula_full": "K16 Na16 Nb4 W28 O80",
"formula_reduced": "K4Na4NbW7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1113.5872885,
"energy_per_atom": -7.733245059027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -934.3632885,
"band_gap": 0.6581000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.975000Z",
"spacegroup": 1
},
{
"id": "mp-1076449",
"created_at": "2022-09-04T14:42:28.186195Z",
"structure_string": "Sr4 Ca28 Mn28 Fe4 O80\n1.0\n-0.010196 0.009284 10.906237\n11.136304 0.006036 -0.010406\n-5.554566 15.361377 -5.434996\nSr Ca Mn Fe O\n4 28 28 4 80\ndirect\n0.307714 0.561267 0.610005 Sr\n0.057673 0.299015 0.610906 Sr\n0.559689 0.299419 0.611280 Sr\n0.447353 0.199934 0.888469 Sr\n0.305886 0.063875 0.108679 Ca\n0.304696 0.059243 0.604391 Ca\n0.306321 0.564523 0.108738 Ca\n0.805532 0.062563 0.107554 Ca\n0.805086 0.061218 0.606448 Ca\n0.807296 0.563927 0.108906 Ca\n0.807257 0.563456 0.606522 Ca\n0.197793 0.436435 0.391755 Ca\n0.198195 0.437987 0.894468 Ca\n0.198752 0.935815 0.391239 Ca\n0.197401 0.937192 0.892808 Ca\n0.699552 0.436573 0.392515 Ca\n0.700112 0.438177 0.894981 Ca\n0.698965 0.936291 0.392103 Ca\n0.699737 0.936973 0.893278 Ca\n0.057048 0.294163 0.108361 Ca\n0.056256 0.793475 0.108040 Ca\n0.055838 0.795786 0.606874 Ca\n0.557465 0.295521 0.109363 Ca\n0.556141 0.794119 0.108408 Ca\n0.556431 0.795758 0.606674 Ca\n0.448843 0.204874 0.391770 Ca\n0.448929 0.706097 0.392373 Ca\n0.449156 0.707186 0.894355 Ca\n0.948254 0.205419 0.391711 Ca\n0.949823 0.205996 0.891640 Ca\n0.948936 0.705447 0.392059 Ca\n0.948044 0.706041 0.892788 Ca\n0.004865 0.998648 0.498808 Mn\n0.003771 0.500188 0.497837 Mn\n0.505811 0.998473 0.498555 Mn\n0.506364 0.501243 0.001392 Mn\n0.505034 0.499537 0.497664 Mn\n0.255745 0.251078 0.000969 Mn\n0.253674 0.247180 0.496876 Mn\n0.255829 0.750742 0.000497 Mn\n0.254747 0.750070 0.497920 Mn\n0.756988 0.250478 0.000698 Mn\n0.754499 0.248843 0.498289 Mn\n0.755544 0.749954 0.499250 Mn\n0.110335 0.096018 0.249240 Mn\n0.107727 0.093198 0.749132 Mn\n0.112118 0.596516 0.250157 Mn\n0.109474 0.601474 0.752082 Mn\n0.610991 0.097152 0.250408 Mn\n0.614182 0.092593 0.748849 Mn\n0.611399 0.596709 0.250924 Mn\n0.616446 0.602104 0.752381 Mn\n0.359928 0.405011 0.250611 Mn\n0.363404 0.405288 0.752688 Mn\n0.360801 0.903034 0.249912 Mn\n0.360476 0.901427 0.748267 Mn\n0.859626 0.403915 0.249437 Mn\n0.864415 0.402872 0.751433 Mn\n0.860854 0.902951 0.250705 Mn\n0.860698 0.901232 0.749286 Mn\n0.005712 0.000223 0.000014 Fe\n0.006539 0.499869 0.000516 Fe\n0.505718 0.000779 0.001698 Fe\n0.755995 0.750208 0.001333 Fe\n0.122485 0.116903 0.485161 O\n0.124535 0.122460 0.988310 O\n0.120973 0.621544 0.485524 O\n0.125451 0.622682 0.987227 O\n0.622287 0.117493 0.484540 O\n0.629232 0.121064 0.990629 O\n0.623429 0.620958 0.487611 O\n0.622516 0.618996 0.989508 O\n0.139054 0.378675 0.014286 O\n0.130463 0.376163 0.504649 O\n0.136897 0.879985 0.012894 O\n0.134789 0.878968 0.510505 O\n0.640263 0.379970 0.014979 O\n0.636097 0.380603 0.508482 O\n0.634184 0.879134 0.013213 O\n0.635919 0.878240 0.511516 O\n0.371440 0.114542 0.486048 O\n0.370822 0.119001 0.991095 O\n0.373392 0.619164 0.486169 O\n0.372161 0.621196 0.988142 O\n0.871666 0.114870 0.485750 O\n0.873707 0.118838 0.987294 O\n0.872742 0.618397 0.486826 O\n0.872458 0.615908 0.986830 O\n0.385882 0.385490 0.014975 O\n0.382442 0.378701 0.504925 O\n0.384238 0.881311 0.013513 O\n0.385801 0.881505 0.511197 O\n0.885818 0.379597 0.013226 O\n0.880881 0.383299 0.508856 O\n0.886390 0.883572 0.013408 O\n0.885243 0.881278 0.512182 O\n0.081180 0.095106 0.134068 O\n0.076780 0.083460 0.630163 O\n0.081268 0.595140 0.131731 O\n0.073591 0.591007 0.632073 O\n0.579977 0.096121 0.133856 O\n0.580687 0.084928 0.629875 O\n0.578746 0.594966 0.133184 O\n0.577352 0.590018 0.632919 O\n0.446555 0.407650 0.366203 O\n0.449170 0.411984 0.869410 O\n0.446217 0.905292 0.367160 O\n0.446254 0.909757 0.866781 O\n0.943762 0.406716 0.365253 O\n0.953186 0.403386 0.868881 O\n0.944790 0.906247 0.367586 O\n0.947562 0.905878 0.866326 O\n0.329316 0.290551 0.135620 O\n0.322464 0.292785 0.632803 O\n0.328555 0.788473 0.131728 O\n0.325754 0.793575 0.630128 O\n0.829777 0.288927 0.132686 O\n0.821463 0.287294 0.630143 O\n0.830831 0.788368 0.135176 O\n0.827047 0.788805 0.631144 O\n0.194372 0.207655 0.364745 O\n0.191450 0.210893 0.865922 O\n0.197091 0.713398 0.369162 O\n0.197128 0.715701 0.869849 O\n0.696280 0.210724 0.367751 O\n0.695592 0.211979 0.867933 O\n0.697033 0.712414 0.369317 O\n0.697802 0.713761 0.866970 O\n0.425429 0.073263 0.250211 O\n0.425228 0.064514 0.741916 O\n0.425014 0.573475 0.250506 O\n0.436101 0.575497 0.757135 O\n0.926534 0.073755 0.249800 O\n0.922240 0.073032 0.749012 O\n0.924566 0.572233 0.250331 O\n0.925750 0.575827 0.749874 O\n0.176582 0.423205 0.250186 O\n0.184207 0.436699 0.757793 O\n0.173850 0.926835 0.249650 O\n0.175429 0.924429 0.750700 O\n0.674638 0.424719 0.250313 O\n0.683502 0.439076 0.758904 O\n0.677107 0.925839 0.250054 O\n0.677251 0.921359 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.015817269708174,
"density_atomic": 0.07714373247659494,
"volume": 1866.6454859918654,
"volume_molar": 7.8063901844872365,
"formula_full": "Sr4 Ca28 Mn28 Fe4 O80",
"formula_reduced": "SrCa7Mn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1113.79136864,
"energy_per_atom": -7.734662282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.10336864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6798554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 1
},
{
"id": "mp-1076866",
"created_at": "2022-09-04T14:41:31.091272Z",
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{
"id": "mp-683793",
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{
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"created_at": "2022-09-04T14:40:05.683917Z",
"structure_string": "Ba16 Ti16 Si16 O72 F16\n1.0\n8.872578 0.000000 0.000000\n0.000000 10.950901 0.000000\n0.000000 0.000000 19.042141\nBa Ti Si O F\n16 16 16 72 16\ndirect\n0.746946 0.699218 0.781338 Ba\n0.246946 0.699218 0.718662 Ba\n0.256473 0.503745 0.027158 Ba\n0.756473 0.996255 0.972842 Ba\n0.253054 0.199218 0.718662 Ba\n0.753054 0.199218 0.781338 Ba\n0.253054 0.300782 0.218662 Ba\n0.756473 0.503745 0.472842 Ba\n0.743527 0.003745 0.472842 Ba\n0.753054 0.300782 0.281338 Ba\n0.746946 0.800782 0.281338 Ba\n0.243527 0.003745 0.027158 Ba\n0.246946 0.800782 0.218662 Ba\n0.743527 0.496255 0.972842 Ba\n0.243527 0.496255 0.527158 Ba\n0.256473 0.996255 0.527158 Ba\n0.050484 0.237624 0.922743 Ti\n0.969064 0.540623 0.162287 Ti\n0.969064 0.959377 0.662287 Ti\n0.949516 0.762376 0.077257 Ti\n0.030936 0.459377 0.837713 Ti\n0.449516 0.762376 0.422743 Ti\n0.550484 0.237624 0.577257 Ti\n0.449516 0.737624 0.922743 Ti\n0.550484 0.262376 0.077257 Ti\n0.530936 0.040623 0.162287 Ti\n0.530936 0.459377 0.662287 Ti\n0.030936 0.040623 0.337713 Ti\n0.949516 0.737624 0.577257 Ti\n0.469064 0.540623 0.337713 Ti\n0.050484 0.262376 0.422743 Ti\n0.469064 0.959377 0.837713 Ti\n0.583976 0.517473 0.168788 Si\n0.416024 0.482527 0.831212 Si\n0.083976 0.982527 0.831212 Si\n0.440330 0.258596 0.409916 Si\n0.559670 0.741404 0.590084 Si\n0.440330 0.241404 0.909916 Si\n0.916024 0.482527 0.668788 Si\n0.059670 0.758596 0.409916 Si\n0.059670 0.741404 0.909916 Si\n0.940330 0.258596 0.090084 Si\n0.083976 0.517473 0.331212 Si\n0.940330 0.241404 0.590084 Si\n0.916024 0.017473 0.168788 Si\n0.416024 0.017473 0.331212 Si\n0.583976 0.982527 0.668788 Si\n0.559670 0.758596 0.090084 Si\n0.733034 0.996684 0.174585 O\n0.980705 0.808458 0.977222 O\n0.970147 0.620992 0.882592 O\n0.519295 0.191542 0.477222 O\n0.493165 0.970738 0.258297 O\n0.970147 0.879008 0.382592 O\n0.233034 0.996684 0.325415 O\n0.953784 0.790405 0.677584 O\n0.766966 0.496684 0.174585 O\n0.262885 0.285144 0.429134 O\n0.762885 0.214856 0.570866 O\n0.470147 0.620992 0.617408 O\n0.737115 0.785144 0.070866 O\n0.506835 0.470738 0.241703 O\n0.529853 0.120992 0.882592 O\n0.446810 0.166398 0.339766 O\n0.546216 0.209595 0.177584 O\n0.980705 0.691542 0.477222 O\n0.461547 0.905127 0.937092 O\n0.453784 0.790405 0.822416 O\n0.538453 0.405127 0.562908 O\n0.538453 0.094873 0.062908 O\n0.053190 0.666398 0.339766 O\n0.029853 0.120992 0.617408 O\n0.480705 0.691542 0.022778 O\n0.053190 0.833602 0.839766 O\n0.046216 0.209595 0.322416 O\n0.019295 0.308458 0.522778 O\n0.029853 0.379008 0.117408 O\n0.262885 0.214856 0.929134 O\n0.946810 0.166398 0.160234 O\n0.737115 0.714856 0.570866 O\n0.493165 0.529262 0.758297 O\n0.977690 0.555367 0.600479 O\n0.553190 0.666398 0.160234 O\n0.046216 0.290405 0.822416 O\n0.266966 0.496684 0.325415 O\n0.477690 0.555367 0.899521 O\n0.762885 0.285144 0.070866 O\n0.266966 0.003316 0.825415 O\n0.733034 0.503316 0.674585 O\n0.470147 0.879008 0.117408 O\n0.766966 0.003316 0.674585 O\n0.461547 0.594873 0.437092 O\n0.553190 0.833602 0.660234 O\n0.977690 0.944633 0.100479 O\n0.038453 0.094873 0.437092 O\n0.961547 0.905127 0.562908 O\n0.022310 0.055367 0.899521 O\n0.237115 0.785144 0.429134 O\n0.522310 0.444633 0.100479 O\n0.953784 0.709595 0.177584 O\n0.961547 0.594873 0.062908 O\n0.522310 0.055367 0.600479 O\n0.480705 0.808458 0.522778 O\n0.237115 0.714856 0.929134 O\n0.993165 0.529262 0.741703 O\n0.019295 0.191542 0.022778 O\n0.022310 0.444633 0.399521 O\n0.946810 0.333602 0.660234 O\n0.529853 0.379008 0.382592 O\n0.006835 0.470738 0.258297 O\n0.477690 0.944633 0.399521 O\n0.038453 0.405127 0.937092 O\n0.233034 0.503316 0.825415 O\n0.006835 0.029262 0.758297 O\n0.519295 0.308458 0.977222 O\n0.546216 0.290405 0.677584 O\n0.453784 0.709595 0.322416 O\n0.993165 0.970738 0.241703 O\n0.506835 0.029262 0.741703 O\n0.446810 0.333602 0.839766 O\n0.822812 0.271694 0.416654 F\n0.299016 0.057967 0.164026 F\n0.799016 0.057967 0.335974 F\n0.200984 0.557967 0.164026 F\n0.677188 0.728306 0.916654 F\n0.822812 0.228306 0.916654 F\n0.299016 0.442033 0.664026 F\n0.322812 0.228306 0.583346 F\n0.700984 0.557967 0.335974 F\n0.200984 0.942033 0.664026 F\n0.322812 0.271694 0.083346 F\n0.700984 0.942033 0.835974 F\n0.677188 0.771694 0.416654 F\n0.177188 0.771694 0.083346 F\n0.799016 0.442033 0.835974 F\n0.177188 0.728306 0.583346 F\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-O-Si-Ti",
"density": 4.369383716427951,
"density_atomic": 0.07350611216777961,
"volume": 1850.1862768850633,
"volume_molar": 8.192707493839842,
"formula_full": "Ba16 Ti16 Si16 O72 F16",
"formula_reduced": "Ba2Ti2Si2O9F2",
"formula_anonymous": "A2B2C2D2E9",
"energy": -1114.70332287,
"energy_per_atom": -8.196347962279411,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1057.84732287,
"band_gap": 3.3266,
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"is_magnetic": false,
"total_magnetization": 0.0002202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.133000Z",
"spacegroup": 61
},
{
"id": "mp-557905",
"created_at": "2022-09-04T14:41:36.458326Z",
"structure_string": "Cu12 Mo32 Br8 O92\n1.0\n3.993784 0.000000 0.000000\n0.000000 24.097755 0.000000\n0.000000 0.000000 22.138129\nCu Mo Br O\n12 32 8 92\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.970378 0.020040 0.095967 Cu\n0.029622 0.979960 0.595967 Cu\n0.970378 0.479960 0.904033 Cu\n0.029622 0.520040 0.404033 Cu\n0.029622 0.979960 0.904033 Cu\n0.970378 0.020040 0.404033 Cu\n0.029622 0.520040 0.095967 Cu\n0.970378 0.479960 0.595967 Cu\n0.933968 0.824899 0.250000 Mo\n0.066032 0.175101 0.750000 Mo\n0.933968 0.675101 0.750000 Mo\n0.066032 0.324899 0.250000 Mo\n0.086525 0.960443 0.250000 Mo\n0.913475 0.039557 0.750000 Mo\n0.086525 0.539557 0.750000 Mo\n0.913475 0.460443 0.250000 Mo\n0.069896 0.870654 0.105205 Mo\n0.930104 0.129346 0.605205 Mo\n0.069896 0.629346 0.894795 Mo\n0.930104 0.370654 0.394795 Mo\n0.930104 0.129346 0.894795 Mo\n0.069896 0.870654 0.394795 Mo\n0.930104 0.370654 0.105205 Mo\n0.069896 0.629346 0.605205 Mo\n0.074577 0.714469 0.161365 Mo\n0.925423 0.285531 0.661365 Mo\n0.074577 0.785531 0.838635 Mo\n0.925423 0.214469 0.338635 Mo\n0.925423 0.285531 0.838635 Mo\n0.074577 0.714469 0.338635 Mo\n0.925423 0.214469 0.161365 Mo\n0.074577 0.785531 0.661365 Mo\n0.081024 0.084899 0.250000 Mo\n0.918976 0.915101 0.750000 Mo\n0.081024 0.415101 0.750000 Mo\n0.918976 0.584899 0.250000 Mo\n0.933229 0.750000 0.000000 Mo\n0.066771 0.250000 0.500000 Mo\n0.066771 0.250000 0.000000 Mo\n0.933229 0.750000 0.500000 Mo\n0.481320 0.074582 0.063465 Br\n0.518680 0.925418 0.563465 Br\n0.481320 0.425418 0.936535 Br\n0.518680 0.574582 0.436535 Br\n0.518680 0.925418 0.936535 Br\n0.481320 0.074582 0.436535 Br\n0.518680 0.574582 0.063465 Br\n0.481320 0.425418 0.563465 Br\n0.496035 0.825321 0.250000 O\n0.503965 0.174679 0.750000 O\n0.496035 0.674679 0.750000 O\n0.503965 0.325321 0.250000 O\n0.002080 0.799137 0.164265 O\n0.997920 0.200863 0.664265 O\n0.002080 0.700863 0.835735 O\n0.997920 0.299137 0.335735 O\n0.997920 0.200863 0.835735 O\n0.002080 0.799137 0.335735 O\n0.997920 0.299137 0.164265 O\n0.002080 0.700863 0.664265 O\n0.001854 0.741179 0.250000 O\n0.998146 0.258821 0.750000 O\n0.001854 0.758821 0.750000 O\n0.998146 0.241179 0.250000 O\n0.001768 0.892765 0.195268 O\n0.998232 0.107235 0.695268 O\n0.001768 0.607235 0.804732 O\n0.998232 0.392765 0.304732 O\n0.998232 0.107235 0.804732 O\n0.001768 0.892765 0.304732 O\n0.998232 0.392765 0.195268 O\n0.001768 0.607235 0.695268 O\n0.527280 0.957868 0.250000 O\n0.472720 0.042132 0.750000 O\n0.527280 0.542132 0.750000 O\n0.472720 0.457868 0.250000 O\n0.015266 0.022514 0.191214 O\n0.984734 0.977486 0.691214 O\n0.015266 0.477486 0.808786 O\n0.984734 0.522514 0.308786 O\n0.984734 0.977486 0.808786 O\n0.015266 0.022514 0.308786 O\n0.984734 0.522514 0.191214 O\n0.015266 0.477486 0.691214 O\n0.512675 0.867430 0.110748 O\n0.487325 0.132570 0.610748 O\n0.512675 0.632570 0.889252 O\n0.487325 0.367430 0.389252 O\n0.487325 0.132570 0.889252 O\n0.512675 0.867430 0.389252 O\n0.487325 0.367430 0.110748 O\n0.512675 0.632570 0.610748 O\n0.015163 0.940553 0.080406 O\n0.984837 0.059447 0.580406 O\n0.015163 0.559447 0.919594 O\n0.984837 0.440553 0.419594 O\n0.984837 0.059447 0.919594 O\n0.015163 0.940553 0.419594 O\n0.984837 0.440553 0.080406 O\n0.015163 0.559447 0.580406 O\n0.002635 0.824663 0.039259 O\n0.997365 0.175337 0.539259 O\n0.002635 0.675337 0.960741 O\n0.997365 0.324663 0.460741 O\n0.997365 0.175337 0.960741 O\n0.002635 0.824663 0.460741 O\n0.997365 0.324663 0.039259 O\n0.002635 0.675337 0.539259 O\n0.514402 0.717777 0.163933 O\n0.485598 0.282223 0.663933 O\n0.514402 0.782223 0.836067 O\n0.485598 0.217777 0.336067 O\n0.485598 0.282223 0.836067 O\n0.514402 0.717777 0.336067 O\n0.485598 0.217777 0.163933 O\n0.514402 0.782223 0.663933 O\n0.005222 0.642790 0.184835 O\n0.994778 0.357210 0.684835 O\n0.005222 0.857210 0.815165 O\n0.994778 0.142790 0.315165 O\n0.994778 0.357210 0.815165 O\n0.005222 0.642790 0.315165 O\n0.994778 0.142790 0.184835 O\n0.005222 0.857210 0.684835 O\n0.004872 0.712527 0.079978 O\n0.995128 0.287473 0.579978 O\n0.004872 0.787473 0.920022 O\n0.995128 0.212527 0.420022 O\n0.995128 0.287473 0.920022 O\n0.004872 0.712527 0.420022 O\n0.995128 0.212527 0.079978 O\n0.004872 0.787473 0.579978 O\n0.520949 0.089229 0.250000 O\n0.479051 0.910771 0.750000 O\n0.520949 0.410771 0.750000 O\n0.479051 0.589229 0.250000 O\n0.490701 0.750000 0.000000 O\n0.509299 0.250000 0.500000 O\n0.509299 0.250000 0.000000 O\n0.490701 0.750000 0.500000 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
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"Mo",
"Br",
"O"
],
"chemical_system": "Br-Cu-Mo-O",
"density": 4.6324619085383505,
"density_atomic": 0.06758657221780681,
"volume": 2130.6007284396765,
"volume_molar": 8.910262145848797,
"formula_full": "Cu12 Mo32 Br8 O92",
"formula_reduced": "Cu3Mo8Br2O23",
"formula_anonymous": "A2B3C8D23",
"energy": -1114.90393581,
"energy_per_atom": -7.742388443124999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -944.96393581,
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"updated_at": "2021-11-28T01:35:28.823000Z",
"spacegroup": 57
},
{
"id": "mp-1247682",
"created_at": "2022-09-04T14:43:43.506792Z",
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr",
"density": 3.9452074727862834,
"density_atomic": 0.07584827469575092,
"volume": 1898.5270341036114,
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"formula_full": "Sr4 Ca28 Mn32 O80",
"formula_reduced": "SrCa7Mn8O20",
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"energy": -1115.02785611,
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"updated_at": "2021-11-28T01:36:16.980000Z",
"spacegroup": 1
},
{
"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",
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"elements": [
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],
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"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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"updated_at": "2021-11-28T01:34:23.915000Z",
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},
{
"id": "mp-616616",
"created_at": "2022-09-04T14:46:00.559497Z",
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Sr\n0.625775 0.893229 0.257793 Sr\n0.469826 0.212954 0.746324 Sr\n0.280609 0.005310 0.750351 Sr\n0.847516 0.249896 0.246383 Fe\n0.944545 0.563222 0.244660 Fe\n0.050566 0.655604 0.747847 Fe\n0.152484 0.750104 0.246383 Fe\n0.249896 0.847516 0.753617 Fe\n0.655604 0.050566 0.252153 Fe\n0.730258 0.372324 0.249496 Fe\n0.163237 0.530073 0.749363 Fe\n0.269742 0.627676 0.249496 Fe\n0.372324 0.730258 0.750504 Fe\n0.469927 0.836763 0.250637 Fe\n0.436778 0.055455 0.755340 Fe\n0.627676 0.269742 0.750504 Fe\n0.836763 0.469927 0.749363 Fe\n0.563222 0.944545 0.755340 Fe\n0.055455 0.436778 0.244660 Fe\n0.344396 0.949434 0.252153 Fe\n0.530073 0.163237 0.250637 Fe\n0.750104 0.152484 0.753617 Fe\n0.949434 0.344396 0.747847 Fe\n0.808773 0.912812 0.229630 Bi\n0.716480 0.624059 0.774277 Bi\n0.282796 0.183138 0.780809 Bi\n0.396891 0.481475 0.212048 Bi\n0.481475 0.396891 0.787952 Bi\n0.087188 0.191227 0.770370 Bi\n0.007508 0.899963 0.220165 Bi\n0.183138 0.282796 0.219191 Bi\n0.816862 0.717204 0.219191 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{
"id": "mp-1076897",
"created_at": "2022-09-04T14:46:39.001691Z",
"structure_string": "Ca28 Mg4 Mn32 O80\n1.0\n-0.037148 -0.060425 10.929344\n11.177914 0.007597 -0.039049\n-5.560064 14.928690 -5.529729\nCa Mg Mn O\n28 4 32 80\ndirect\n0.306197 0.062722 0.605617 Ca\n0.308385 0.562700 0.607119 Ca\n0.806027 0.062116 0.606301 Ca\n0.803865 0.564462 0.107083 Ca\n0.807060 0.563758 0.608266 Ca\n0.193866 0.433117 0.388637 Ca\n0.205029 0.438156 0.897018 Ca\n0.194022 0.936020 0.387796 Ca\n0.205649 0.938469 0.896754 Ca\n0.692889 0.435023 0.389768 Ca\n0.700463 0.434236 0.894782 Ca\n0.691480 0.935424 0.389997 Ca\n0.701172 0.937380 0.895120 Ca\n0.051739 0.291716 0.110189 Ca\n0.053315 0.291859 0.606114 Ca\n0.053907 0.792914 0.608676 Ca\n0.552739 0.293911 0.108158 Ca\n0.554580 0.292099 0.606093 Ca\n0.555018 0.792588 0.108627 Ca\n0.555441 0.791175 0.607381 Ca\n0.446410 0.204429 0.386634 Ca\n0.451830 0.208340 0.892932 Ca\n0.445741 0.706651 0.387076 Ca\n0.450560 0.703801 0.890259 Ca\n0.948549 0.205430 0.388295 Ca\n0.950297 0.204956 0.894671 Ca\n0.949359 0.708531 0.391214 Ca\n0.955415 0.703328 0.896123 Ca\n0.284308 0.072662 0.114347 Mg\n0.285396 0.573293 0.110727 Mg\n0.780892 0.077796 0.113885 Mg\n0.032842 0.793466 0.114662 Mg\n0.013366 0.995377 0.004052 Mn\n0.004461 0.997185 0.497442 Mn\n0.011226 0.502650 0.003665 Mn\n0.006004 0.498618 0.498108 Mn\n0.509320 0.000908 0.002710 Mn\n0.503083 0.996622 0.496741 Mn\n0.507584 0.503307 0.002709 Mn\n0.505590 0.498080 0.497152 Mn\n0.262140 0.250281 0.005963 Mn\n0.254439 0.248840 0.498485 Mn\n0.263747 0.751371 0.005903 Mn\n0.257056 0.748204 0.500039 Mn\n0.759815 0.245058 0.002476 Mn\n0.753698 0.248892 0.498473 Mn\n0.764232 0.753923 0.003860 Mn\n0.754596 0.747433 0.498475 Mn\n0.096675 0.089750 0.241915 Mn\n0.106822 0.100193 0.752286 Mn\n0.107375 0.603796 0.248472 Mn\n0.111590 0.593736 0.752384 Mn\n0.595751 0.094505 0.244488 Mn\n0.609165 0.096844 0.750169 Mn\n0.595616 0.595061 0.244534 Mn\n0.614927 0.592071 0.752108 Mn\n0.353939 0.406538 0.243542 Mn\n0.356401 0.401576 0.750120 Mn\n0.344630 0.900256 0.238118 Mn\n0.360068 0.909334 0.751234 Mn\n0.858519 0.407037 0.248013 Mn\n0.859828 0.399731 0.751959 Mn\n0.856705 0.913584 0.245875 Mn\n0.862710 0.907126 0.753096 Mn\n0.123557 0.119350 0.487345 O\n0.127840 0.113435 0.987752 O\n0.122998 0.616741 0.481254 O\n0.133622 0.615039 0.987627 O\n0.621912 0.117952 0.485997 O\n0.625354 0.114907 0.983266 O\n0.622434 0.617020 0.482934 O\n0.627273 0.621221 0.985351 O\n0.151011 0.393022 0.031992 O\n0.138017 0.379227 0.515055 O\n0.157322 0.887274 0.036263 O\n0.138227 0.877852 0.514944 O\n0.633163 0.379340 0.012585 O\n0.638058 0.379692 0.515501 O\n0.654072 0.894950 0.025468 O\n0.637107 0.878292 0.513566 O\n0.370669 0.116298 0.484741 O\n0.379853 0.121172 0.981259 O\n0.371466 0.613663 0.480647 O\n0.378458 0.620662 0.978963 O\n0.869886 0.116707 0.483191 O\n0.880932 0.107183 0.985734 O\n0.870065 0.614175 0.479345 O\n0.878342 0.612565 0.985329 O\n0.388230 0.397704 0.022414 O\n0.383863 0.379105 0.508911 O\n0.395450 0.897919 0.027052 O\n0.385798 0.881362 0.513221 O\n0.890241 0.382015 0.019390 O\n0.884242 0.380481 0.510012 O\n0.909844 0.880934 0.030003 O\n0.882578 0.879383 0.508082 O\n0.103011 0.103939 0.135541 O\n0.074664 0.093435 0.632883 O\n0.087414 0.617689 0.134689 O\n0.078629 0.596796 0.629291 O\n0.600322 0.103321 0.135013 O\n0.577701 0.093465 0.631885 O\n0.596074 0.598253 0.133490 O\n0.579396 0.595299 0.629072 O\n0.451381 0.400567 0.366109 O\n0.443464 0.404296 0.868527 O\n0.442064 0.904946 0.365414 O\n0.448973 0.898766 0.873037 O\n0.952174 0.398623 0.368127 O\n0.951049 0.402229 0.870767 O\n0.953333 0.904376 0.366819 O\n0.957945 0.895935 0.875065 O\n0.341995 0.261190 0.131471 O\n0.331482 0.287609 0.633059 O\n0.350475 0.757648 0.130956 O\n0.334131 0.779808 0.630582 O\n0.831361 0.266546 0.130725 O\n0.831398 0.286788 0.633527 O\n0.846406 0.776398 0.132941 O\n0.835727 0.781510 0.630220 O\n0.183784 0.204249 0.363231 O\n0.192149 0.217806 0.871624 O\n0.196031 0.716104 0.366320 O\n0.198514 0.724265 0.874905 O\n0.678867 0.209928 0.363404 O\n0.701631 0.211250 0.868321 O\n0.678507 0.711827 0.362750 O\n0.707119 0.723431 0.873809 O\n0.407723 0.076175 0.235973 O\n0.425925 0.082921 0.750196 O\n0.407513 0.579519 0.234889 O\n0.424305 0.564031 0.750060 O\n0.909219 0.084075 0.235291 O\n0.922892 0.082677 0.751324 O\n0.927900 0.579130 0.248626 O\n0.922469 0.563551 0.751468 O\n0.169432 0.436808 0.248235 O\n0.174571 0.418574 0.750617 O\n0.152294 0.920255 0.237039 O\n0.172551 0.937917 0.752022 O\n0.671015 0.438992 0.248705 O\n0.675683 0.416728 0.751443 O\n0.670812 0.939104 0.249460 O\n0.673121 0.934198 0.750993 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O",
"density": 3.883312670655332,
"density_atomic": 0.07909954912773119,
"volume": 1820.4907814008718,
"volume_molar": 7.613369262415583,
"formula_full": "Ca28 Mg4 Mn32 O80",
"formula_reduced": "Ca7MgMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.7355768,
"energy_per_atom": -7.7481637277777775,
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"formation_energy": null,
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"energy_uncorrected": -1007.3995768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0017432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.649000Z",
"spacegroup": 1
},
{
"id": "mp-1076206",
"created_at": "2022-09-04T14:39:06.457431Z",
"structure_string": "K16 Na16 Nb8 W24 O80\n1.0\n0.031995 0.018796 11.584984\n11.741869 0.051400 0.033047\n-5.818569 15.535045 -5.783990\nK Na Nb W O\n16 16 8 24 80\ndirect\n0.300889 0.064127 0.111358 K\n0.302379 0.559066 0.111077 K\n0.803027 0.059869 0.113311 K\n0.801575 0.556549 0.107985 K\n0.199288 0.937181 0.389372 K\n0.191480 0.929424 0.879386 K\n0.699157 0.441195 0.394762 K\n0.687774 0.420610 0.878506 K\n0.697231 0.934803 0.389940 K\n0.053430 0.298459 0.110105 K\n0.053622 0.793918 0.109453 K\n0.549232 0.295930 0.109906 K\n0.554018 0.796379 0.109473 K\n0.449559 0.709353 0.392177 K\n0.441741 0.705037 0.882767 K\n0.939842 0.702293 0.877262 K\n0.302239 0.073935 0.600853 Na\n0.304584 0.566298 0.601987 Na\n0.806205 0.059429 0.598644 Na\n0.812474 0.567406 0.604009 Na\n0.198774 0.443241 0.402019 Na\n0.200546 0.434083 0.899066 Na\n0.701329 0.936108 0.898372 Na\n0.052648 0.282682 0.596220 Na\n0.064564 0.789214 0.603216 Na\n0.558212 0.282702 0.601734 Na\n0.556693 0.785264 0.600872 Na\n0.447050 0.211476 0.403948 Na\n0.446790 0.217366 0.896435 Na\n0.946323 0.214526 0.401419 Na\n0.954485 0.213474 0.899708 Na\n0.947241 0.714064 0.402363 Na\n0.107828 0.095340 0.744085 Nb\n0.124653 0.573482 0.743574 Nb\n0.577019 0.068889 0.746738 Nb\n0.597862 0.581281 0.741874 Nb\n0.322619 0.414997 0.744734 Nb\n0.376171 0.921351 0.744855 Nb\n0.864726 0.397996 0.742332 Nb\n0.840785 0.921335 0.747227 Nb\n0.001033 0.999098 0.996390 W\n0.013301 0.003150 0.503716 W\n0.000224 0.495469 0.994829 W\n0.014310 0.504102 0.504485 W\n0.501167 0.997592 0.996011 W\n0.511391 0.005466 0.508349 W\n0.499709 0.498242 0.994251 W\n0.513825 0.502385 0.507077 W\n0.251806 0.248466 0.995102 W\n0.261359 0.256925 0.505791 W\n0.248408 0.745469 0.993452 W\n0.264574 0.752971 0.505859 W\n0.748489 0.242918 0.993563 W\n0.764171 0.251913 0.506090 W\n0.749725 0.745100 0.992798 W\n0.765121 0.755310 0.508400 W\n0.105012 0.106902 0.259161 W\n0.093288 0.611472 0.256858 W\n0.602511 0.100913 0.257468 W\n0.601567 0.605313 0.251979 W\n0.343349 0.400111 0.257677 W\n0.364066 0.895390 0.249644 W\n0.854242 0.401888 0.252234 W\n0.865239 0.893731 0.249618 W\n0.126629 0.126033 0.489412 O\n0.117189 0.119396 0.980957 O\n0.129685 0.621800 0.490071 O\n0.118250 0.612367 0.978953 O\n0.631287 0.128434 0.499455 O\n0.619958 0.113987 0.983495 O\n0.633614 0.625273 0.498901 O\n0.618946 0.615670 0.980917 O\n0.127101 0.373424 0.997911 O\n0.146812 0.389848 0.521262 O\n0.126734 0.874190 0.999622 O\n0.148511 0.888390 0.524111 O\n0.623377 0.369675 0.997468 O\n0.650518 0.388697 0.528228 O\n0.629518 0.875082 0.000275 O\n0.647630 0.888362 0.525390 O\n0.382492 0.128424 0.498404 O\n0.370501 0.117675 0.980452 O\n0.380004 0.617808 0.495211 O\n0.368196 0.616556 0.985098 O\n0.880903 0.120838 0.490240 O\n0.868277 0.114440 0.980757 O\n0.886539 0.626792 0.499807 O\n0.868979 0.614403 0.981768 O\n0.377216 0.376074 0.000007 O\n0.400827 0.388169 0.528229 O\n0.377114 0.876508 0.002281 O\n0.397867 0.888469 0.526158 O\n0.876136 0.369786 0.997822 O\n0.899335 0.385917 0.524058 O\n0.875336 0.875893 0.999942 O\n0.900274 0.889335 0.526782 O\n0.065506 0.079963 0.134219 O\n0.086578 0.118137 0.640782 O\n0.069040 0.569263 0.132526 O\n0.096678 0.610463 0.643471 O\n0.564494 0.077371 0.133735 O\n0.574441 0.097372 0.646069 O\n0.574675 0.579721 0.130562 O\n0.585685 0.615847 0.644111 O\n0.444584 0.396951 0.371332 O\n0.420996 0.414873 0.854278 O\n0.443224 0.927632 0.373011 O\n0.442552 0.911019 0.854155 O\n0.950286 0.400066 0.368570 O\n0.935780 0.395823 0.855018 O\n0.942733 0.902255 0.370326 O\n0.931180 0.914781 0.855659 O\n0.316340 0.304807 0.134837 O\n0.316084 0.291804 0.642459 O\n0.312973 0.798764 0.130836 O\n0.341576 0.785158 0.644058 O\n0.824057 0.297106 0.134256 O\n0.841274 0.267152 0.641571 O\n0.818424 0.795143 0.130836 O\n0.833885 0.792578 0.647329 O\n0.204306 0.225760 0.369180 O\n0.189954 0.209984 0.853401 O\n0.204888 0.709056 0.371831 O\n0.188060 0.693773 0.852376 O\n0.703437 0.211568 0.370257 O\n0.671488 0.182230 0.854191 O\n0.704591 0.702276 0.371493 O\n0.678929 0.699009 0.850546 O\n0.451606 0.072591 0.273242 O\n0.405383 0.093427 0.746970 O\n0.453757 0.531584 0.253980 O\n0.431540 0.541291 0.734063 O\n0.956818 0.066418 0.276902 O\n0.946869 0.051115 0.744275 O\n0.943359 0.564298 0.271525 O\n0.946491 0.533284 0.732614 O\n0.189867 0.449470 0.266613 O\n0.150551 0.402648 0.745444 O\n0.205388 0.964018 0.245830 O\n0.195391 0.956800 0.735020 O\n0.695985 0.452257 0.250925 O\n0.700250 0.450254 0.734704 O\n0.709444 0.962692 0.247040 O\n0.670895 0.922003 0.746202 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 5.824433667837679,
"density_atomic": 0.06799078574053675,
"volume": 2117.934046968159,
"volume_molar": 8.857289549471322,
"formula_full": "K16 Na16 Nb8 W24 O80",
"formula_reduced": "K2Na2NbW3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1117.00727811,
"energy_per_atom": -7.756994986875,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -955.53527811,
"band_gap": 0.1203999999999996,
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"total_magnetization": 50.0038416,
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"updated_at": "2021-11-28T01:34:24.465000Z",
"spacegroup": 1
}
]
}