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{
"id": "mp-1099972",
"created_at": "2022-09-04T14:43:51.895195Z",
"structure_string": "K16 Na16 Mo4 W28 O80\n1.0\n0.044830 0.019378 11.625844\n11.739391 -0.071361 0.045838\n-5.988071 15.581884 -5.809761\nK Na Mo W O\n16 16 4 28 80\ndirect\n0.304088 0.063473 0.108675 K\n0.301879 0.562464 0.107671 K\n0.804730 0.063696 0.111405 K\n0.801603 0.559266 0.108187 K\n0.199459 0.934182 0.392100 K\n0.192685 0.927959 0.882874 K\n0.704111 0.438175 0.396152 K\n0.690171 0.427033 0.883084 K\n0.699892 0.933325 0.394085 K\n0.057500 0.296022 0.109750 K\n0.054549 0.794964 0.106198 K\n0.558182 0.296674 0.110461 K\n0.550386 0.796880 0.105129 K\n0.451961 0.710065 0.393672 K\n0.437210 0.705183 0.882167 K\n0.944131 0.701743 0.882597 K\n0.299463 0.070569 0.602439 Na\n0.300296 0.564266 0.599736 Na\n0.803014 0.066814 0.601767 Na\n0.798921 0.569414 0.601619 Na\n0.206315 0.438213 0.404864 Na\n0.199234 0.440854 0.897705 Na\n0.698346 0.937694 0.896383 Na\n0.052158 0.284511 0.603066 Na\n0.051432 0.790353 0.601893 Na\n0.551508 0.288808 0.603326 Na\n0.553413 0.789138 0.601726 Na\n0.454652 0.215308 0.407902 Na\n0.446254 0.212251 0.895768 Na\n0.952896 0.212234 0.404684 Na\n0.944910 0.206987 0.895437 Na\n0.947522 0.710440 0.401177 Na\n0.005593 0.998926 0.996764 Mo\n0.002480 0.495053 0.994923 Mo\n0.504046 0.998148 0.995285 Mo\n0.250929 0.745274 0.993218 Mo\n0.014626 0.001651 0.503741 W\n0.014928 0.503365 0.505403 W\n0.513663 0.006482 0.506139 W\n0.503326 0.496927 0.994643 W\n0.515009 0.502669 0.506232 W\n0.253330 0.248059 0.993744 W\n0.264667 0.254732 0.505198 W\n0.263093 0.749493 0.503198 W\n0.755690 0.244788 0.995221 W\n0.768832 0.253604 0.507595 W\n0.753153 0.747526 0.993123 W\n0.765361 0.754129 0.506947 W\n0.094428 0.117485 0.255458 W\n0.085525 0.098861 0.745714 W\n0.095560 0.591631 0.254511 W\n0.088051 0.582218 0.737192 W\n0.600385 0.101815 0.258311 W\n0.584698 0.090368 0.745669 W\n0.605142 0.589330 0.249450 W\n0.585959 0.589212 0.740873 W\n0.350613 0.400497 0.257614 W\n0.336980 0.400741 0.748431 W\n0.346759 0.915170 0.251618 W\n0.340116 0.909979 0.740768 W\n0.869029 0.389371 0.256387 W\n0.845280 0.400227 0.745620 W\n0.853356 0.903897 0.252015 W\n0.836007 0.913562 0.748595 W\n0.129913 0.123907 0.490804 O\n0.122562 0.122726 0.983330 O\n0.127253 0.614565 0.482804 O\n0.124540 0.615703 0.982803 O\n0.633589 0.127028 0.496661 O\n0.632857 0.125403 0.985807 O\n0.632557 0.624063 0.495466 O\n0.622072 0.618377 0.985567 O\n0.136703 0.367480 0.998703 O\n0.148313 0.388552 0.522849 O\n0.129569 0.875614 0.001957 O\n0.146091 0.882725 0.520661 O\n0.629477 0.371011 0.000034 O\n0.648675 0.386930 0.524717 O\n0.638760 0.868149 0.999960 O\n0.648437 0.889566 0.525878 O\n0.382498 0.123605 0.489730 O\n0.370098 0.130094 0.988760 O\n0.380261 0.616819 0.491965 O\n0.370314 0.612523 0.983480 O\n0.883346 0.119862 0.488297 O\n0.874617 0.115638 0.986066 O\n0.885318 0.623869 0.494140 O\n0.865543 0.623938 0.988856 O\n0.380974 0.377073 0.001499 O\n0.398561 0.387553 0.522527 O\n0.377476 0.873918 0.003172 O\n0.398262 0.890977 0.525797 O\n0.874502 0.364209 0.998741 O\n0.901274 0.389082 0.525992 O\n0.876822 0.875479 0.000945 O\n0.897716 0.887603 0.522291 O\n0.070757 0.081532 0.132883 O\n0.086661 0.110708 0.639285 O\n0.069824 0.581806 0.139037 O\n0.095260 0.616840 0.640710 O\n0.574056 0.083890 0.138451 O\n0.582427 0.113397 0.643086 O\n0.574389 0.589448 0.135109 O\n0.587582 0.617152 0.640629 O\n0.446703 0.392360 0.367110 O\n0.437784 0.394082 0.856655 O\n0.449078 0.916526 0.366113 O\n0.447586 0.916651 0.853913 O\n0.943100 0.391561 0.370608 O\n0.935231 0.392568 0.855869 O\n0.944768 0.893601 0.364859 O\n0.942003 0.910993 0.858412 O\n0.318656 0.307320 0.132692 O\n0.339924 0.283182 0.639737 O\n0.321761 0.801199 0.138450 O\n0.336415 0.777562 0.638810 O\n0.824178 0.308534 0.127611 O\n0.852642 0.277588 0.640770 O\n0.825099 0.802110 0.131422 O\n0.839343 0.788839 0.643154 O\n0.203459 0.224399 0.368808 O\n0.197228 0.201565 0.860665 O\n0.203955 0.702771 0.367203 O\n0.186376 0.689403 0.853521 O\n0.707160 0.209847 0.370403 O\n0.702675 0.188428 0.859347 O\n0.700607 0.699203 0.368008 O\n0.689338 0.693443 0.859370 O\n0.446364 0.076363 0.272768 O\n0.418919 0.072748 0.750126 O\n0.446348 0.538127 0.248300 O\n0.418640 0.539991 0.729377 O\n0.946334 0.063559 0.269431 O\n0.920929 0.065406 0.746720 O\n0.935797 0.556723 0.258369 O\n0.917830 0.542288 0.726966 O\n0.197749 0.450572 0.271595 O\n0.171519 0.430615 0.750930 O\n0.187040 0.962379 0.251010 O\n0.171516 0.945054 0.734348 O\n0.709136 0.450904 0.256648 O\n0.677218 0.439341 0.736845 O\n0.693650 0.952207 0.249994 O\n0.668551 0.937022 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 6.104654864459953,
"density_atomic": 0.06782996188661355,
"volume": 2122.955637815548,
"volume_molar": 8.878290054278342,
"formula_full": "K16 Na16 Mo4 W28 O80",
"formula_reduced": "K4Na4MoW7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1102.0256464,
"energy_per_atom": -7.652955877777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.9936464,
"band_gap": 0.5568000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.7781783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.828000Z",
"spacegroup": 1
},
{
"id": "mp-1076141",
"created_at": "2022-09-04T14:40:35.975738Z",
"structure_string": "Sr20 Ca12 Mn16 Fe16 O80\n1.0\n-0.000670 -0.015637 11.107530\n11.215533 0.006203 -0.000785\n-5.599104 15.794585 -5.575083\nSr Ca Mn Fe O\n20 12 16 16 80\ndirect\n0.307916 0.058075 0.608421 Sr\n0.306917 0.558541 0.608763 Sr\n0.807687 0.058883 0.609111 Sr\n0.809176 0.558562 0.610328 Sr\n0.196230 0.439195 0.387210 Sr\n0.199001 0.442051 0.893297 Sr\n0.696918 0.440041 0.387763 Sr\n0.696823 0.940081 0.387690 Sr\n0.700004 0.940894 0.893116 Sr\n0.059106 0.300659 0.609722 Sr\n0.058771 0.801424 0.609836 Sr\n0.558109 0.301524 0.610268 Sr\n0.557962 0.800980 0.609436 Sr\n0.446876 0.198137 0.387845 Sr\n0.450715 0.202661 0.893739 Sr\n0.446517 0.697985 0.387235 Sr\n0.449229 0.701128 0.893033 Sr\n0.946824 0.197638 0.387520 Sr\n0.949604 0.201768 0.893224 Sr\n0.947022 0.698477 0.387319 Sr\n0.304451 0.062599 0.104648 Ca\n0.303597 0.563613 0.105150 Ca\n0.804410 0.062807 0.104578 Ca\n0.804717 0.563145 0.104901 Ca\n0.200835 0.938666 0.393162 Ca\n0.202536 0.939845 0.898097 Ca\n0.703555 0.440893 0.897914 Ca\n0.054796 0.292161 0.106004 Ca\n0.056101 0.792770 0.106246 Ca\n0.554073 0.291860 0.105402 Ca\n0.555571 0.792081 0.104932 Ca\n0.953707 0.708238 0.898110 Ca\n0.106463 0.091336 0.245990 Mn\n0.113424 0.095731 0.753357 Mn\n0.107583 0.597681 0.244671 Mn\n0.111090 0.602959 0.754183 Mn\n0.605919 0.092210 0.245036 Mn\n0.613181 0.101453 0.752183 Mn\n0.607368 0.593571 0.244658 Mn\n0.615934 0.596476 0.753635 Mn\n0.356683 0.401533 0.244571 Mn\n0.365222 0.404254 0.752003 Mn\n0.353170 0.901872 0.246294 Mn\n0.360341 0.904418 0.753669 Mn\n0.857682 0.402178 0.245027 Mn\n0.860909 0.408878 0.755495 Mn\n0.858865 0.900451 0.244619 Mn\n0.865563 0.900281 0.752554 Mn\n0.007582 0.000828 0.003784 Fe\n0.002590 0.998906 0.497339 Fe\n0.005893 0.502262 0.003106 Fe\n0.002014 0.499689 0.498758 Fe\n0.506413 0.001503 0.004242 Fe\n0.501930 0.999309 0.497654 Fe\n0.507546 0.501964 0.004373 Fe\n0.502900 0.499484 0.498881 Fe\n0.256492 0.251643 0.004202 Fe\n0.251816 0.247966 0.497403 Fe\n0.255997 0.753039 0.004074 Fe\n0.251647 0.748966 0.497511 Fe\n0.757488 0.253577 0.005135 Fe\n0.752834 0.249966 0.499397 Fe\n0.757384 0.750629 0.002539 Fe\n0.752706 0.748958 0.498648 Fe\n0.125201 0.119375 0.491667 O\n0.127789 0.119648 0.993430 O\n0.124301 0.623162 0.493918 O\n0.122754 0.625902 0.992702 O\n0.624789 0.123598 0.495228 O\n0.627538 0.124749 0.997172 O\n0.624616 0.623363 0.494853 O\n0.629099 0.620320 0.993708 O\n0.135838 0.380805 0.015189 O\n0.128714 0.375654 0.503443 O\n0.135276 0.879969 0.012138 O\n0.129437 0.876242 0.500888 O\n0.636544 0.381243 0.014029 O\n0.628787 0.375726 0.502498 O\n0.636141 0.879608 0.014660 O\n0.628903 0.875963 0.503109 O\n0.370782 0.117283 0.490565 O\n0.373497 0.117786 0.993433 O\n0.374536 0.622231 0.494797 O\n0.377372 0.623196 0.997435 O\n0.875707 0.122179 0.495596 O\n0.877655 0.121675 0.996066 O\n0.874693 0.622097 0.494425 O\n0.874709 0.619602 0.990401 O\n0.386512 0.383074 0.014398 O\n0.379086 0.376605 0.502955 O\n0.385163 0.884236 0.014388 O\n0.377425 0.877405 0.501701 O\n0.883899 0.385200 0.013517 O\n0.878759 0.376796 0.502740 O\n0.887445 0.881244 0.013209 O\n0.879207 0.877199 0.502541 O\n0.085805 0.093207 0.136253 O\n0.079173 0.079134 0.637728 O\n0.081207 0.598051 0.133955 O\n0.071255 0.582379 0.636961 O\n0.581337 0.096430 0.135392 O\n0.573753 0.082145 0.635979 O\n0.584127 0.597919 0.135104 O\n0.578418 0.579552 0.637366 O\n0.435241 0.420984 0.361438 O\n0.445025 0.416657 0.867368 O\n0.437541 0.920351 0.361983 O\n0.444675 0.915408 0.867697 O\n0.935238 0.420865 0.361568 O\n0.943662 0.412501 0.867901 O\n0.937762 0.920909 0.360889 O\n0.945383 0.908024 0.866801 O\n0.332005 0.287204 0.135031 O\n0.324888 0.302749 0.635920 O\n0.325744 0.790316 0.136072 O\n0.321591 0.806341 0.637392 O\n0.834754 0.288665 0.135467 O\n0.824898 0.310050 0.638837 O\n0.834618 0.787584 0.134658 O\n0.825621 0.804125 0.636347 O\n0.184163 0.194354 0.361049 O\n0.191451 0.204360 0.866720 O\n0.185884 0.698458 0.361431 O\n0.194101 0.710389 0.867983 O\n0.684737 0.189434 0.361027 O\n0.691127 0.208372 0.866962 O\n0.685255 0.690940 0.361339 O\n0.695317 0.704607 0.867003 O\n0.429465 0.060865 0.239665 O\n0.442036 0.062984 0.752363 O\n0.429658 0.563251 0.238972 O\n0.442330 0.566486 0.751697 O\n0.929686 0.063439 0.238921 O\n0.942154 0.063851 0.752120 O\n0.930340 0.563250 0.239648 O\n0.938825 0.575266 0.760805 O\n0.179818 0.429177 0.239755 O\n0.192519 0.442525 0.753042 O\n0.179034 0.924043 0.247914 O\n0.190436 0.933034 0.760263 O\n0.679579 0.426087 0.239188 O\n0.688136 0.431425 0.759870 O\n0.682277 0.926449 0.239391 O\n0.695397 0.940916 0.752951 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.46217146981075,
"density_atomic": 0.07320614696203384,
"volume": 1967.0479321180671,
"volume_molar": 8.226277450612448,
"formula_full": "Sr20 Ca12 Mn16 Fe16 O80",
"formula_reduced": "Sr5Ca3Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1086.53946383,
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"energy_uncorrected": -968.79546383,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:06.314000Z",
"spacegroup": 1
},
{
"id": "mp-1099857",
"created_at": "2022-09-04T14:46:59.490460Z",
"structure_string": "K20 Na12 Ta16 Nb16 O80\n1.0\n-0.007101 -0.003009 11.451063\n11.463835 -0.019231 -0.007079\n-5.753901 15.851099 -5.726209\nK Na Ta Nb O\n20 12 16 16 80\ndirect\n0.308071 0.061272 0.121872 K\n0.313332 0.562655 0.118796 K\n0.807757 0.056435 0.120238 K\n0.811307 0.555823 0.122072 K\n0.812972 0.572540 0.629617 K\n0.189321 0.939385 0.378979 K\n0.190275 0.928530 0.876522 K\n0.691788 0.444029 0.381860 K\n0.684344 0.426774 0.877162 K\n0.687945 0.940901 0.378971 K\n0.687948 0.922087 0.874533 K\n0.051269 0.303271 0.117394 K\n0.058904 0.809418 0.121182 K\n0.557937 0.313818 0.122750 K\n0.557456 0.811587 0.121490 K\n0.438714 0.191569 0.379005 K\n0.448810 0.695663 0.383966 K\n0.441595 0.704634 0.888550 K\n0.944566 0.684931 0.379927 K\n0.931377 0.689429 0.872030 K\n0.295633 0.076616 0.604983 Na\n0.302754 0.569942 0.603784 Na\n0.798971 0.065128 0.599295 Na\n0.191171 0.440186 0.393381 Na\n0.195167 0.428827 0.893976 Na\n0.049925 0.282790 0.605084 Na\n0.059463 0.796711 0.611261 Na\n0.552415 0.295043 0.607760 Na\n0.557100 0.792340 0.612924 Na\n0.439695 0.211775 0.895329 Na\n0.943214 0.196511 0.384900 Na\n0.944830 0.211705 0.899432 Na\n0.997310 0.997609 0.998072 Ta\n0.002076 0.000416 0.501664 Ta\n0.998278 0.497163 0.998617 Ta\n0.005830 0.503850 0.506948 Ta\n0.499119 0.000469 0.000039 Ta\n0.502091 0.004000 0.504168 Ta\n0.497262 0.499505 0.997840 Ta\n0.504586 0.502367 0.503860 Ta\n0.247202 0.247834 0.999102 Ta\n0.251860 0.255850 0.503518 Ta\n0.245972 0.746416 0.996432 Ta\n0.255489 0.752307 0.502715 Ta\n0.745575 0.246393 0.998716 Ta\n0.753741 0.251574 0.501623 Ta\n0.747558 0.746107 0.998896 Ta\n0.756273 0.754670 0.505281 Ta\n0.114781 0.118814 0.252431 Nb\n0.084417 0.091660 0.747165 Nb\n0.133009 0.597001 0.251392 Nb\n0.145947 0.561680 0.749137 Nb\n0.628348 0.115404 0.251345 Nb\n0.581266 0.087805 0.746360 Nb\n0.628195 0.618568 0.251527 Nb\n0.590465 0.579837 0.746303 Nb\n0.368299 0.397121 0.252949 Nb\n0.347717 0.423334 0.747074 Nb\n0.370290 0.887499 0.250240 Nb\n0.372244 0.929534 0.745742 Nb\n0.873965 0.381437 0.253851 Nb\n0.871138 0.384326 0.748289 Nb\n0.873055 0.880413 0.251060 Nb\n0.874399 0.940245 0.747541 Nb\n0.124931 0.127142 0.501180 O\n0.117188 0.119946 0.991050 O\n0.131834 0.628730 0.505072 O\n0.118074 0.614902 0.987713 O\n0.626759 0.127344 0.502434 O\n0.615447 0.119434 0.988939 O\n0.630839 0.632316 0.508566 O\n0.620787 0.619870 0.995042 O\n0.121958 0.369946 0.996703 O\n0.133151 0.384272 0.513417 O\n0.118998 0.869984 0.993541 O\n0.137038 0.883643 0.516574 O\n0.617495 0.368606 0.994209 O\n0.633035 0.380686 0.513976 O\n0.623755 0.874322 0.999180 O\n0.636084 0.886924 0.518597 O\n0.375324 0.128441 0.502673 O\n0.369157 0.122238 0.990754 O\n0.377163 0.624873 0.501604 O\n0.367629 0.619352 0.992860 O\n0.876373 0.123621 0.495416 O\n0.866732 0.116899 0.986334 O\n0.882774 0.630775 0.507385 O\n0.872341 0.617551 0.993383 O\n0.368148 0.370445 0.993431 O\n0.379728 0.381078 0.509566 O\n0.372069 0.876083 0.998077 O\n0.384165 0.883120 0.514286 O\n0.871281 0.369863 0.997916 O\n0.886561 0.381397 0.515366 O\n0.870764 0.868749 0.993423 O\n0.883286 0.883980 0.513650 O\n0.054508 0.063727 0.119409 O\n0.059532 0.090557 0.634317 O\n0.068973 0.559453 0.124765 O\n0.086478 0.587451 0.640238 O\n0.561099 0.067785 0.121943 O\n0.562057 0.098426 0.637050 O\n0.559052 0.564176 0.121030 O\n0.560732 0.580248 0.632685 O\n0.446444 0.436176 0.379913 O\n0.428305 0.432526 0.864313 O\n0.440360 0.934318 0.381435 O\n0.433748 0.922643 0.857252 O\n0.944145 0.432590 0.382955 O\n0.934475 0.406075 0.868076 O\n0.942187 0.924756 0.379469 O\n0.935102 0.920807 0.855477 O\n0.306718 0.310566 0.123649 O\n0.312545 0.304774 0.633019 O\n0.305388 0.805927 0.120076 O\n0.337712 0.799614 0.639421 O\n0.806085 0.300708 0.120735 O\n0.825629 0.281633 0.630945 O\n0.810693 0.802566 0.122298 O\n0.841868 0.810498 0.642187 O\n0.183421 0.205898 0.379679 O\n0.175005 0.188635 0.863288 O\n0.194668 0.694060 0.379769 O\n0.192839 0.686711 0.862174 O\n0.691368 0.199619 0.378990 O\n0.673966 0.184652 0.861365 O\n0.693651 0.699862 0.383509 O\n0.670520 0.676436 0.865606 O\n0.496233 0.006697 0.250170 O\n0.407714 0.102363 0.747645 O\n0.498617 0.505209 0.251980 O\n0.413717 0.578110 0.736999 O\n0.995891 0.999254 0.251761 O\n0.910465 0.114317 0.748723 O\n0.992911 0.495019 0.249552 O\n0.977966 0.513835 0.749382 O\n0.212724 0.438055 0.265516 O\n0.171599 0.388026 0.748248 O\n0.246092 0.005617 0.252127 O\n0.196898 0.957016 0.736356 O\n0.746507 0.494444 0.252793 O\n0.730300 0.477261 0.742168 O\n0.753166 0.002201 0.252653 O\n0.697274 0.958641 0.735656 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.366050170939571,
"density_atomic": 0.06925219310007402,
"volume": 2079.356530874198,
"volume_molar": 8.69595674940952,
"formula_full": "K20 Na12 Ta16 Nb16 O80",
"formula_reduced": "K5Na3Ta4Nb4O20",
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"energy": -1163.09597674,
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"energy_uncorrected": -1108.13597674,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.5255238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.594000Z",
"spacegroup": 1
},
{
"id": "mp-1076761",
"created_at": "2022-09-04T14:44:17.406942Z",
"structure_string": "Sr24 Ca8 Fe32 O80\n1.0\n0.004408 -0.013246 11.159865\n11.535419 0.005659 0.004527\n-5.762169 15.514097 -5.600948\nSr Ca Fe O\n24 8 32 80\ndirect\n0.306109 0.063654 0.608525 Sr\n0.305996 0.563914 0.608956 Sr\n0.806313 0.064283 0.609252 Sr\n0.806918 0.564104 0.610262 Sr\n0.196620 0.435439 0.390211 Sr\n0.196947 0.436655 0.892564 Sr\n0.196151 0.935394 0.389114 Sr\n0.696377 0.435649 0.389543 Sr\n0.698174 0.437203 0.892637 Sr\n0.696624 0.935372 0.390189 Sr\n0.697915 0.935955 0.892625 Sr\n0.056011 0.293506 0.109404 Sr\n0.056431 0.294793 0.609069 Sr\n0.056657 0.795900 0.610224 Sr\n0.555865 0.294844 0.608484 Sr\n0.555340 0.794342 0.109224 Sr\n0.556132 0.795148 0.608795 Sr\n0.445906 0.203520 0.388455 Sr\n0.447231 0.205623 0.892682 Sr\n0.445514 0.703694 0.388575 Sr\n0.446702 0.705993 0.892445 Sr\n0.945474 0.203652 0.388483 Sr\n0.947680 0.205593 0.892485 Sr\n0.946082 0.703654 0.388820 Sr\n0.303490 0.066354 0.104298 Ca\n0.303357 0.566895 0.105303 Ca\n0.803294 0.066582 0.105080 Ca\n0.803685 0.567198 0.105382 Ca\n0.199489 0.934241 0.896403 Ca\n0.054778 0.788127 0.104796 Ca\n0.554991 0.288393 0.105853 Ca\n0.950384 0.712321 0.896253 Ca\n0.007381 0.999774 0.002836 Fe\n0.004228 0.999687 0.499701 Fe\n0.006211 0.502834 0.002786 Fe\n0.003644 0.500234 0.499915 Fe\n0.506020 0.002163 0.003019 Fe\n0.503904 0.999976 0.499681 Fe\n0.507307 0.501289 0.004831 Fe\n0.504467 0.500137 0.499847 Fe\n0.257139 0.250843 0.002997 Fe\n0.253813 0.249531 0.499582 Fe\n0.254504 0.751678 0.002124 Fe\n0.253601 0.749878 0.499772 Fe\n0.755857 0.252062 0.003895 Fe\n0.754049 0.250177 0.499812 Fe\n0.758266 0.751492 0.002973 Fe\n0.754217 0.749497 0.499956 Fe\n0.103875 0.085552 0.245580 Fe\n0.108984 0.088982 0.752805 Fe\n0.104621 0.590740 0.246913 Fe\n0.106710 0.594639 0.752836 Fe\n0.604530 0.090630 0.247150 Fe\n0.607978 0.090168 0.750933 Fe\n0.603839 0.585671 0.245980 Fe\n0.609956 0.591181 0.751177 Fe\n0.356904 0.409227 0.246777 Fe\n0.357991 0.410645 0.751086 Fe\n0.352217 0.908254 0.245538 Fe\n0.356417 0.910212 0.752415 Fe\n0.852534 0.408359 0.245777 Fe\n0.859102 0.413663 0.752601 Fe\n0.857076 0.909360 0.246825 Fe\n0.860267 0.907859 0.751631 Fe\n0.123567 0.121768 0.490555 O\n0.127531 0.116765 0.988980 O\n0.123575 0.621744 0.490759 O\n0.121851 0.625106 0.990075 O\n0.623897 0.121916 0.490619 O\n0.625376 0.124283 0.993757 O\n0.623914 0.621723 0.490539 O\n0.627447 0.621578 0.992562 O\n0.138268 0.382625 0.013956 O\n0.132554 0.377840 0.508438 O\n0.135655 0.879065 0.012489 O\n0.132805 0.877933 0.508789 O\n0.636845 0.380455 0.015880 O\n0.633078 0.378165 0.508812 O\n0.638675 0.882526 0.013785 O\n0.632652 0.877764 0.508339 O\n0.373638 0.118797 0.490227 O\n0.373956 0.118085 0.991435 O\n0.373689 0.619150 0.490572 O\n0.373366 0.618085 0.992049 O\n0.874039 0.119106 0.490839 O\n0.874621 0.117485 0.992012 O\n0.874010 0.619090 0.490615 O\n0.878146 0.622430 0.991232 O\n0.388072 0.383200 0.016301 O\n0.382623 0.380353 0.508146 O\n0.381669 0.886589 0.012252 O\n0.382837 0.880441 0.508344 O\n0.883594 0.386880 0.013912 O\n0.882912 0.380656 0.508429 O\n0.889041 0.881111 0.014069 O\n0.882855 0.880396 0.508359 O\n0.088578 0.098373 0.138770 O\n0.083333 0.094410 0.641505 O\n0.087097 0.605095 0.139586 O\n0.079825 0.596244 0.640767 O\n0.586354 0.104827 0.139905 O\n0.581724 0.096146 0.640105 O\n0.588021 0.599732 0.139485 O\n0.581906 0.596417 0.639970 O\n0.441678 0.405408 0.358516 O\n0.442574 0.403150 0.861448 O\n0.439058 0.905709 0.357671 O\n0.445272 0.903409 0.862069 O\n0.939093 0.405765 0.357773 O\n0.942645 0.401365 0.861441 O\n0.941728 0.905469 0.358665 O\n0.945584 0.895114 0.860668 O\n0.334940 0.282991 0.140396 O\n0.331468 0.294002 0.640241 O\n0.332535 0.782596 0.139714 O\n0.330002 0.794709 0.640987 O\n0.833975 0.282305 0.140363 O\n0.833804 0.296964 0.641383 O\n0.836319 0.783535 0.140700 O\n0.831980 0.793358 0.639840 O\n0.188955 0.201794 0.357507 O\n0.193195 0.210060 0.861479 O\n0.188376 0.705120 0.358927 O\n0.193894 0.716076 0.861219 O\n0.688584 0.205254 0.359092 O\n0.692310 0.207572 0.861526 O\n0.689120 0.701837 0.357616 O\n0.697528 0.707451 0.861484 O\n0.427620 0.056549 0.240350 O\n0.435749 0.058660 0.750885 O\n0.427441 0.558611 0.240870 O\n0.437810 0.560015 0.751367 O\n0.927558 0.058763 0.240869 O\n0.936267 0.058689 0.751475 O\n0.927797 0.556697 0.240499 O\n0.936637 0.568788 0.758791 O\n0.185540 0.442268 0.248609 O\n0.186277 0.444568 0.751593 O\n0.176413 0.931449 0.241784 O\n0.186047 0.939728 0.758531 O\n0.676580 0.431525 0.241892 O\n0.685836 0.440309 0.750438 O\n0.685645 0.942210 0.248642 O\n0.688329 0.941413 0.751319 O\n",
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"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 4.566136215310208,
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"volume": 1996.6953838217112,
"volume_molar": 8.35026434459484,
"formula_full": "Sr24 Ca8 Fe32 O80",
"formula_reduced": "Sr3Ca(Fe2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -1065.95575431,
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"updated_at": "2021-11-28T01:36:38.419000Z",
"spacegroup": 1
},
{
"id": "mp-1076194",
"created_at": "2022-09-04T14:42:53.208713Z",
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"elements": [
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"updated_at": "2021-11-28T01:35:54.443000Z",
"spacegroup": 1
},
{
"id": "mp-1099931",
"created_at": "2022-09-04T14:45:07.064847Z",
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"formula_full": "La24 Sm8 V20 Cr12 O80",
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{
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"created_at": "2022-09-04T14:48:10.921945Z",
"structure_string": "Sr8 Ca24 Mn32 O80\n1.0\n0.000083 0.007176 10.997017\n11.188158 0.004319 0.000030\n-5.588234 15.396756 -5.488585\nSr Ca Mn O\n8 24 32 80\ndirect\n0.308161 0.561030 0.609941 Sr\n0.806386 0.059532 0.609800 Sr\n0.198318 0.440984 0.892382 Sr\n0.057087 0.298606 0.608697 Sr\n0.057782 0.800396 0.610010 Sr\n0.557909 0.299340 0.610108 Sr\n0.448237 0.200318 0.890535 Sr\n0.946214 0.199687 0.387370 Sr\n0.305744 0.063361 0.106975 Ca\n0.306102 0.060341 0.604347 Ca\n0.306216 0.564151 0.108431 Ca\n0.805159 0.062506 0.105205 Ca\n0.806164 0.563416 0.107098 Ca\n0.805331 0.562664 0.606091 Ca\n0.199441 0.436740 0.392279 Ca\n0.199427 0.935527 0.392379 Ca\n0.199649 0.938210 0.895693 Ca\n0.698119 0.437260 0.392803 Ca\n0.701124 0.438088 0.895566 Ca\n0.698276 0.935570 0.391998 Ca\n0.700215 0.936923 0.894030 Ca\n0.056279 0.293726 0.107490 Ca\n0.055894 0.793479 0.106965 Ca\n0.556648 0.293883 0.108087 Ca\n0.556425 0.793736 0.107174 Ca\n0.556531 0.794189 0.606258 Ca\n0.448929 0.206105 0.391720 Ca\n0.449087 0.706241 0.392654 Ca\n0.451098 0.707313 0.895323 Ca\n0.950152 0.206866 0.895285 Ca\n0.948594 0.705019 0.391717 Ca\n0.948860 0.707639 0.894387 Ca\n0.006081 0.000224 0.000448 Mn\n0.004661 0.997922 0.497840 Mn\n0.005768 0.501140 0.001875 Mn\n0.003174 0.500200 0.497363 Mn\n0.506831 0.000037 0.001583 Mn\n0.503806 0.998355 0.497748 Mn\n0.507617 0.501806 0.002290 Mn\n0.504933 0.500138 0.498007 Mn\n0.256047 0.250697 0.002472 Mn\n0.254530 0.247658 0.496965 Mn\n0.256289 0.752000 0.001656 Mn\n0.255179 0.749687 0.497589 Mn\n0.756695 0.250588 0.000843 Mn\n0.752864 0.249919 0.497851 Mn\n0.756208 0.750336 0.000327 Mn\n0.753309 0.747753 0.497314 Mn\n0.111442 0.094445 0.247417 Mn\n0.112092 0.095213 0.753266 Mn\n0.110057 0.596232 0.249794 Mn\n0.109171 0.600457 0.751153 Mn\n0.607508 0.095685 0.249175 Mn\n0.610929 0.094128 0.749516 Mn\n0.609348 0.596028 0.249475 Mn\n0.614987 0.601695 0.752973 Mn\n0.359168 0.403638 0.249980 Mn\n0.366126 0.404798 0.751955 Mn\n0.359065 0.903056 0.249896 Mn\n0.364043 0.903242 0.750477 Mn\n0.858583 0.405839 0.248731 Mn\n0.859819 0.406867 0.752608 Mn\n0.858763 0.899833 0.247441 Mn\n0.859410 0.900885 0.752142 Mn\n0.127238 0.116583 0.489252 O\n0.123266 0.119861 0.988992 O\n0.122395 0.620936 0.485552 O\n0.122547 0.625499 0.991630 O\n0.619850 0.118509 0.484763 O\n0.628013 0.119045 0.991365 O\n0.623345 0.619769 0.487584 O\n0.625459 0.621475 0.988945 O\n0.134376 0.379658 0.014516 O\n0.132671 0.377882 0.505373 O\n0.136060 0.881121 0.012472 O\n0.136085 0.879612 0.507218 O\n0.638246 0.382081 0.014002 O\n0.634793 0.382049 0.508235 O\n0.635653 0.879186 0.012310 O\n0.629982 0.874084 0.507439 O\n0.371533 0.114586 0.485768 O\n0.373445 0.116520 0.992403 O\n0.375012 0.619545 0.486678 O\n0.378386 0.623728 0.992375 O\n0.870649 0.115377 0.488130 O\n0.874556 0.117919 0.988195 O\n0.870520 0.616867 0.486464 O\n0.873478 0.618034 0.988412 O\n0.387208 0.384410 0.015726 O\n0.382857 0.378719 0.505111 O\n0.386129 0.882284 0.012299 O\n0.384939 0.880769 0.510202 O\n0.885629 0.382355 0.012654 O\n0.879306 0.384611 0.508298 O\n0.886092 0.882264 0.012393 O\n0.881630 0.876879 0.504645 O\n0.079845 0.093875 0.131036 O\n0.078647 0.082756 0.634770 O\n0.078301 0.594625 0.132466 O\n0.073542 0.586333 0.632746 O\n0.579128 0.093439 0.132912 O\n0.575503 0.085605 0.631009 O\n0.580167 0.595219 0.133271 O\n0.578168 0.591539 0.632819 O\n0.445571 0.406766 0.365541 O\n0.447847 0.412450 0.869434 O\n0.444367 0.904847 0.365440 O\n0.449166 0.908126 0.867855 O\n0.943919 0.413209 0.364238 O\n0.943968 0.405762 0.868103 O\n0.945346 0.907311 0.364215 O\n0.946546 0.904570 0.868944 O\n0.328767 0.289089 0.134570 O\n0.326390 0.291399 0.633350 O\n0.329139 0.790397 0.134381 O\n0.327033 0.795025 0.632245 O\n0.829921 0.289607 0.134071 O\n0.823367 0.297999 0.634515 O\n0.827479 0.786531 0.131754 O\n0.823759 0.791478 0.632707 O\n0.193821 0.208720 0.364483 O\n0.193748 0.206993 0.868778 O\n0.196709 0.711304 0.366809 O\n0.195481 0.710919 0.867633 O\n0.690076 0.210658 0.365226 O\n0.694955 0.210700 0.866961 O\n0.693951 0.709343 0.365594 O\n0.699080 0.715467 0.869653 O\n0.425143 0.071686 0.249329 O\n0.426740 0.065785 0.743303 O\n0.426577 0.572110 0.249817 O\n0.437170 0.573258 0.757431 O\n0.926738 0.061773 0.241317 O\n0.934258 0.070766 0.757468 O\n0.925087 0.572664 0.249116 O\n0.928209 0.574748 0.751549 O\n0.177071 0.425998 0.249642 O\n0.185620 0.439620 0.750591 O\n0.178027 0.925374 0.249432 O\n0.186516 0.934042 0.758611 O\n0.676509 0.425910 0.249458 O\n0.684610 0.435422 0.758200 O\n0.677429 0.927409 0.250068 O\n0.677183 0.925804 0.750773 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.119044160731038,
"density_atomic": 0.07598676149839012,
"volume": 1895.066945352722,
"volume_molar": 7.925249926762027,
"formula_full": "Sr8 Ca24 Mn32 O80",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -1118.34737203,
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"energy_uncorrected": -1010.01137203,
"band_gap": 0.0,
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"total_magnetization": 127.7812452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.460000Z",
"spacegroup": 1
},
{
"id": "mp-559829",
"created_at": "2022-09-04T14:46:55.378702Z",
"structure_string": "Si48 O96\n1.0\n-10.471158 10.471158 10.471158\n10.471158 -10.471158 10.471158\n10.471158 10.471158 -10.471158\nSi O\n48 96\ndirect\n0.168114 0.154616 0.857913 Si\n0.154616 0.857913 0.168114 Si\n0.703297 0.857913 0.189799 Si\n0.513499 0.703297 0.345384 Si\n0.689799 0.831886 0.486501 Si\n0.345384 0.513499 0.703297 Si\n0.845384 0.203297 0.013499 Si\n0.203297 0.013499 0.845384 Si\n0.986501 0.331886 0.189799 Si\n0.831886 0.845384 0.142087 Si\n0.857913 0.168114 0.154616 Si\n0.845384 0.142087 0.831886 Si\n0.654616 0.486501 0.296703 Si\n0.296703 0.142087 0.810201 Si\n0.654616 0.668114 0.357913 Si\n0.986501 0.154616 0.796703 Si\n0.642087 0.796703 0.310201 Si\n0.331886 0.642087 0.345384 Si\n0.810201 0.013499 0.668114 Si\n0.513499 0.310201 0.168114 Si\n0.310201 0.168114 0.513499 Si\n0.296703 0.654616 0.486501 Si\n0.013499 0.845384 0.203297 Si\n0.331886 0.189799 0.986501 Si\n0.357913 0.203297 0.689799 Si\n0.154616 0.796703 0.986501 Si\n0.203297 0.689799 0.357913 Si\n0.689799 0.357913 0.203297 Si\n0.703297 0.345384 0.513499 Si\n0.345384 0.331886 0.642087 Si\n0.486501 0.689799 0.831886 Si\n0.189799 0.986501 0.331886 Si\n0.168114 0.513499 0.310201 Si\n0.810201 0.296703 0.142087 Si\n0.831886 0.486501 0.689799 Si\n0.857913 0.189799 0.703297 Si\n0.142087 0.831886 0.845384 Si\n0.668114 0.357913 0.654616 Si\n0.796703 0.310201 0.642087 Si\n0.357913 0.654616 0.668114 Si\n0.642087 0.345384 0.331886 Si\n0.310201 0.642087 0.796703 Si\n0.486501 0.296703 0.654616 Si\n0.796703 0.986501 0.154616 Si\n0.013499 0.668114 0.810201 Si\n0.668114 0.810201 0.013499 Si\n0.142087 0.810201 0.296703 Si\n0.189799 0.703297 0.857913 Si\n0.783706 0.452921 0.580604 O\n0.830785 0.127683 0.047079 O\n0.750000 0.964886 0.214886 O\n0.214886 0.964886 0.250000 O\n0.372317 0.669215 0.452921 O\n0.035114 0.785114 0.250000 O\n0.250000 0.035114 0.785114 O\n0.169215 0.796898 0.216294 O\n0.591605 0.750000 0.908395 O\n0.080604 0.952921 0.283706 O\n0.330785 0.547079 0.627683 O\n0.535114 0.750000 0.285114 O\n0.183210 0.841605 0.091605 O\n0.203102 0.783706 0.830785 O\n0.964886 0.250000 0.214886 O\n0.580604 0.296898 0.127683 O\n0.952921 0.283706 0.080604 O\n0.669215 0.716294 0.296898 O\n0.785114 0.250000 0.035114 O\n0.047079 0.716294 0.919396 O\n0.250000 0.091605 0.408395 O\n0.283706 0.080604 0.952921 O\n0.872317 0.419396 0.703102 O\n0.547079 0.419396 0.216294 O\n0.158395 0.750000 0.341605 O\n0.216294 0.169215 0.796898 O\n0.658395 0.316790 0.408395 O\n0.964886 0.214886 0.750000 O\n0.716294 0.919396 0.047079 O\n0.841605 0.250000 0.658395 O\n0.047079 0.830785 0.127683 O\n0.419396 0.216294 0.547079 O\n0.285114 0.535114 0.750000 O\n0.919396 0.372317 0.203102 O\n0.464886 0.714886 0.750000 O\n0.330785 0.283706 0.703102 O\n0.785114 0.035114 0.750000 O\n0.214886 0.750000 0.964886 O\n0.341605 0.683210 0.591605 O\n0.750000 0.785114 0.035114 O\n0.591605 0.341605 0.683210 O\n0.250000 0.535114 0.285114 O\n0.408395 0.658395 0.316790 O\n0.452921 0.372317 0.669215 O\n0.547079 0.627683 0.330785 O\n0.250000 0.214886 0.964886 O\n0.464886 0.250000 0.714886 O\n0.830785 0.203102 0.783706 O\n0.816790 0.158395 0.908395 O\n0.216294 0.547079 0.419396 O\n0.908395 0.816790 0.158395 O\n0.452921 0.580604 0.783706 O\n0.158395 0.908395 0.816790 O\n0.250000 0.658395 0.841605 O\n0.714886 0.750000 0.464886 O\n0.783706 0.830785 0.203102 O\n0.283706 0.703102 0.330785 O\n0.580604 0.783706 0.452921 O\n0.419396 0.703102 0.872317 O\n0.203102 0.919396 0.372317 O\n0.250000 0.714886 0.464886 O\n0.127683 0.047079 0.830785 O\n0.296898 0.669215 0.716294 O\n0.127683 0.580604 0.296898 O\n0.372317 0.203102 0.919396 O\n0.750000 0.908395 0.591605 O\n0.919396 0.047079 0.716294 O\n0.796898 0.216294 0.169215 O\n0.669215 0.452921 0.372317 O\n0.796898 0.080604 0.627683 O\n0.750000 0.341605 0.158395 O\n0.750000 0.285114 0.535114 O\n0.908395 0.591605 0.750000 O\n0.091605 0.183210 0.841605 O\n0.952921 0.169215 0.872317 O\n0.872317 0.952921 0.169215 O\n0.627683 0.330785 0.547079 O\n0.035114 0.750000 0.785114 O\n0.169215 0.872317 0.952921 O\n0.285114 0.250000 0.535114 O\n0.296898 0.127683 0.580604 O\n0.627683 0.796898 0.080604 O\n0.341605 0.158395 0.750000 O\n0.316790 0.408395 0.658395 O\n0.703102 0.872317 0.419396 O\n0.841605 0.091605 0.183210 O\n0.683210 0.591605 0.341605 O\n0.703102 0.330785 0.283706 O\n0.080604 0.627683 0.796898 O\n0.408395 0.250000 0.091605 O\n0.750000 0.464886 0.714886 O\n0.658395 0.841605 0.250000 O\n0.716294 0.296898 0.669215 O\n0.535114 0.285114 0.250000 O\n0.091605 0.408395 0.250000 O\n0.714886 0.464886 0.250000 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.042814859958526,
"density_atomic": 0.03135583442992674,
"volume": 4592.44675251133,
"volume_molar": 19.205806094741742,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:37:45.935000Z",
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},
{
"id": "mp-1076879",
"created_at": "2022-09-04T14:48:06.722250Z",
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"updated_at": "2021-11-28T01:38:30.518000Z",
"spacegroup": 1
},
{
"id": "mp-14761",
"created_at": "2022-09-04T14:43:41.503723Z",
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}
]
}