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{
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"results": [
{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 0.191943 0.874135 P\n0.814572 0.210510 0.874987 P\n0.804130 0.484964 0.587052 H\n0.516507 0.319873 0.587997 H\n0.682291 0.200541 0.588667 H\n0.804130 0.319166 0.087052 H\n0.682291 0.481750 0.088667 H\n0.516507 0.196635 0.087997 H\n0.195870 0.515036 0.412948 H\n0.483493 0.680127 0.412003 H\n0.317709 0.799459 0.411333 H\n0.195870 0.680834 0.912948 H\n0.317709 0.518250 0.911333 H\n0.483493 0.803365 0.912003 H\n0.802155 0.481796 0.655956 H\n0.514297 0.320027 0.656999 H\n0.679071 0.196674 0.657038 H\n0.802155 0.320359 0.155956 H\n0.679071 0.482398 0.157038 H\n0.514297 0.194269 0.156999 H\n0.197845 0.518204 0.344044 H\n0.485703 0.679973 0.343001 H\n0.320929 0.803326 0.342962 H\n0.197845 0.679641 0.844044 H\n0.320929 0.517602 0.842962 H\n0.485703 0.805731 0.843001 H\n0.267358 0.964754 0.601533 O\n0.035627 0.298104 0.598912 O\n0.698651 0.733006 0.603451 O\n0.267358 0.302604 0.101533 O\n0.698651 0.965646 0.103451 O\n0.035627 0.737523 0.098912 O\n0.732642 0.035246 0.398467 O\n0.964373 0.701896 0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
"energy_per_atom": -6.3623518881122445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.41697007,
"band_gap": 1.2927000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-554617",
"created_at": "2022-09-04T14:40:16.602642Z",
"structure_string": "Rb24 U20 V8 O92\n1.0\n14.556212 0.000000 0.000000\n0.000000 7.241065 0.000000\n0.000000 0.128304 25.237451\nRb U V O\n24 20 8 92\ndirect\n0.625233 0.498603 0.745450 Rb\n0.403441 0.008812 0.166911 Rb\n0.903441 0.491188 0.333089 Rb\n0.557009 0.015510 0.653820 Rb\n0.531967 0.505476 0.919025 Rb\n0.442991 0.984490 0.346180 Rb\n0.031967 0.994524 0.580975 Rb\n0.596559 0.991188 0.833089 Rb\n0.942991 0.515510 0.153820 Rb\n0.056105 0.996865 0.923603 Rb\n0.443895 0.496865 0.423603 Rb\n0.943895 0.003135 0.076397 Rb\n0.000000 0.500000 0.500000 Rb\n0.057009 0.484490 0.846180 Rb\n0.968033 0.005476 0.419025 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.874767 0.998603 0.245450 Rb\n0.096559 0.508812 0.666911 Rb\n0.374767 0.501397 0.254550 Rb\n0.468033 0.494524 0.080975 Rb\n0.500000 0.000000 0.000000 Rb\n0.556105 0.503135 0.576397 Rb\n0.125233 0.001397 0.754550 Rb\n0.270303 0.674722 0.543349 U\n0.226405 0.166757 0.462970 U\n0.273595 0.666757 0.962970 U\n0.812906 0.323052 0.619340 U\n0.770303 0.825278 0.956651 U\n0.830629 0.815163 0.680052 U\n0.801537 0.318859 0.896134 U\n0.229697 0.174722 0.043349 U\n0.698463 0.818859 0.396134 U\n0.687094 0.823052 0.119340 U\n0.187094 0.676948 0.380660 U\n0.729697 0.325278 0.456651 U\n0.330629 0.684837 0.819948 U\n0.726405 0.333243 0.037030 U\n0.312906 0.176948 0.880660 U\n0.773595 0.833243 0.537030 U\n0.198463 0.681141 0.103866 U\n0.669371 0.315163 0.180052 U\n0.301537 0.181141 0.603866 U\n0.169371 0.184837 0.319948 U\n0.139082 0.175095 0.165163 V\n0.387630 0.186344 0.756456 V\n0.360918 0.675095 0.665163 V\n0.612370 0.813656 0.243544 V\n0.860918 0.824905 0.834837 V\n0.112370 0.686344 0.256456 V\n0.639082 0.324905 0.334837 V\n0.887630 0.313656 0.743544 V\n0.458842 0.686547 0.823768 O\n0.605578 0.329618 0.476925 O\n0.192375 0.362750 0.395540 O\n0.541158 0.313453 0.176232 O\n0.846131 0.495852 0.701985 O\n0.394422 0.670382 0.523075 O\n0.653869 0.995852 0.201985 O\n0.189857 0.181958 0.858329 O\n0.313079 0.694393 0.727490 O\n0.813079 0.805607 0.772510 O\n0.847633 0.129271 0.704628 O\n0.316083 0.494641 0.892957 O\n0.737400 0.640587 0.469712 O\n0.225828 0.686325 0.462684 O\n0.652367 0.629271 0.204628 O\n0.810143 0.818042 0.141671 O\n0.061122 0.667897 0.396114 O\n0.689857 0.318042 0.641671 O\n0.816083 0.005359 0.607043 O\n0.650238 0.843731 0.559073 O\n0.331576 0.864461 0.623943 O\n0.024044 0.150567 0.169788 O\n0.648727 0.823831 0.931564 O\n0.795972 0.309363 0.187075 O\n0.686921 0.305607 0.272510 O\n0.691855 0.500899 0.374590 O\n0.807625 0.637250 0.604460 O\n0.995997 0.684220 0.252633 O\n0.681033 0.328438 0.871292 O\n0.318967 0.671562 0.128708 O\n0.181033 0.171562 0.628708 O\n0.425389 0.197028 0.584980 O\n0.204028 0.690637 0.812925 O\n0.152367 0.870729 0.295372 O\n0.735883 0.007224 0.466199 O\n0.764117 0.507224 0.966199 O\n0.004003 0.315780 0.747367 O\n0.262600 0.359413 0.530288 O\n0.041158 0.186547 0.323768 O\n0.074611 0.697028 0.084980 O\n0.351273 0.176169 0.068436 O\n0.105578 0.170382 0.023075 O\n0.308145 0.499101 0.625410 O\n0.346131 0.004148 0.798015 O\n0.925389 0.302972 0.915020 O\n0.975956 0.849433 0.830212 O\n0.725828 0.813675 0.037316 O\n0.658884 0.820074 0.306757 O\n0.341116 0.179926 0.693243 O\n0.849762 0.343731 0.059073 O\n0.683917 0.505359 0.107043 O\n0.274172 0.186325 0.962684 O\n0.704028 0.809363 0.687075 O\n0.938878 0.332103 0.603886 O\n0.841116 0.320074 0.806757 O\n0.186921 0.194393 0.227490 O\n0.153869 0.504148 0.298015 O\n0.396938 0.668999 0.985501 O\n0.958842 0.813453 0.676232 O\n0.524044 0.349433 0.330212 O\n0.894422 0.829618 0.976925 O\n0.692375 0.137250 0.104460 O\n0.191855 0.999101 0.125410 O\n0.561122 0.832103 0.103886 O\n0.504003 0.184220 0.752633 O\n0.762600 0.140587 0.969712 O\n0.438878 0.167897 0.896114 O\n0.808145 0.000899 0.874590 O\n0.349762 0.156269 0.440927 O\n0.495997 0.815780 0.247367 O\n0.295972 0.190637 0.312925 O\n0.574611 0.802972 0.415020 O\n0.774172 0.313675 0.537316 O\n0.310143 0.681958 0.358329 O\n0.168424 0.364461 0.123943 O\n0.347633 0.370729 0.795372 O\n0.158884 0.679926 0.193243 O\n0.896938 0.831001 0.514499 O\n0.183917 0.994641 0.392957 O\n0.307625 0.862750 0.895540 O\n0.148727 0.676169 0.568436 O\n0.237400 0.859413 0.030288 O\n0.851273 0.323831 0.431564 O\n0.264117 0.992776 0.533801 O\n0.831576 0.635539 0.876057 O\n0.475956 0.650567 0.669788 O\n0.668424 0.135539 0.376057 O\n0.150238 0.656269 0.940927 O\n0.235883 0.492776 0.033801 O\n0.103062 0.168999 0.485501 O\n0.818967 0.828438 0.371292 O\n0.603062 0.331001 0.014499 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"V",
"O"
],
"chemical_system": "O-Rb-U-V",
"density": 5.425460950528131,
"density_atomic": 0.05413350971653756,
"volume": 2660.089854768988,
"volume_molar": 11.124608013657502,
"formula_full": "Rb24 U20 V8 O92",
"formula_reduced": "Rb6U5V2O23",
"formula_anonymous": "A2B5C6D23",
"energy": -1225.3494200700002,
"energy_per_atom": -8.509370972708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.54542007,
"band_gap": 1.5258999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.974000Z",
"spacegroup": 14
},
{
"id": "mp-818295",
"created_at": "2022-09-04T14:44:00.506516Z",
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{
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{
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Si\n0.704063 0.913770 0.455219 Si\n0.295937 0.086230 0.955219 Si\n0.328944 0.075645 0.632045 Si\n0.368701 0.135567 0.308808 Si\n0.746701 0.671056 0.298712 Si\n0.790293 0.704063 0.621886 Si\n0.766866 0.631299 0.975475 Si\n0.642951 0.366724 0.131234 Si\n0.633276 0.276226 0.464567 Si\n0.723774 0.357049 0.797901 Si\n0.864433 0.233134 0.642141 Si\n0.924355 0.253299 0.965378 Si\n0.913770 0.209707 0.288552 Si\n0.022688 0.750383 0.090387 O\n0.097120 0.923167 0.470740 O\n0.015519 0.685401 0.844216 O\n0.129788 0.964991 0.925255 O\n0.041400 0.759417 0.197670 O\n0.014749 0.659178 0.524623 O\n0.236945 0.957844 0.807356 O\n0.127807 0.670765 0.305829 O\n0.126104 0.687915 0.746140 O\n0.297873 0.945281 0.584587 O\n0.302004 0.932736 0.137262 O\n0.173072 0.623581 0.138944 O\n0.248650 0.772666 0.453595 O\n0.188994 0.609001 0.611845 O\n0.067264 0.369268 0.470595 O\n0.272497 0.763416 0.917937 O\n0.054719 0.352591 0.917920 O\n0.042156 0.279101 0.140690 O\n0.035009 0.164797 0.258589 O\n0.076833 0.173953 0.804074 O\n0.269707 0.684056 0.022289 O\n0.236584 0.509081 0.251270 O\n0.315944 0.585651 0.355622 O\n0.227334 0.475984 0.786928 O\n0.414349 0.730293 0.688955 O\n0.420007 0.811006 0.278512 O\n0.450509 0.826928 0.805610 O\n0.312085 0.438190 0.079473 O\n0.329235 0.457041 0.639162 O\n0.376419 0.549491 0.472277 O\n0.240583 0.281982 0.531004 O\n0.390999 0.579993 0.945179 O\n0.490919 0.727503 0.584604 O\n0.542959 0.872193 0.972495 O\n0.561810 0.873896 0.412806 O\n0.164797 0.129788 0.091922 O\n0.249617 0.272305 0.423720 O\n0.314599 0.330118 0.177549 O\n0.173953 0.097120 0.637407 O\n0.340822 0.355571 0.857956 O\n0.524016 0.751350 0.120261 O\n0.279101 0.236945 0.974023 O\n0.644429 0.985251 0.191290 O\n0.352591 0.297873 0.751253 O\n0.369268 0.302004 0.303928 O\n0.669882 0.984481 0.510883 O\n0.718018 0.958600 0.864337 O\n0.272305 0.022688 0.257054 O\n0.727695 0.977312 0.757054 O\n0.281982 0.041400 0.364337 O\n0.330118 0.015519 0.010883 O\n0.630732 0.697996 0.803928 O\n0.647409 0.702127 0.251253 O\n0.355571 0.014749 0.691290 O\n0.720899 0.763055 0.474023 O\n0.475984 0.248650 0.620261 O\n0.659178 0.644429 0.357956 O\n0.826047 0.902880 0.137407 O\n0.685401 0.669882 0.677549 O\n0.750383 0.727695 0.923720 O\n0.835203 0.870212 0.591922 O\n0.438190 0.126104 0.912806 O\n0.457041 0.127807 0.472495 O\n0.509081 0.272497 0.084604 O\n0.609001 0.420007 0.445179 O\n0.759417 0.718018 0.031004 O\n0.623581 0.450509 0.972277 O\n0.670765 0.542959 0.139162 O\n0.687915 0.561810 0.579473 O\n0.549491 0.173072 0.305610 O\n0.579993 0.188994 0.778512 O\n0.585651 0.269707 0.188955 O\n0.772666 0.524016 0.286928 O\n0.684056 0.414349 0.855622 O\n0.763416 0.490919 0.751270 O\n0.730293 0.315944 0.522289 O\n0.923167 0.826047 0.304074 O\n0.964991 0.835203 0.758589 O\n0.957844 0.720899 0.640690 O\n0.945281 0.647409 0.417920 O\n0.727503 0.236584 0.417937 O\n0.932736 0.630732 0.970595 O\n0.811006 0.390999 0.111845 O\n0.751350 0.227334 0.953595 O\n0.826928 0.376419 0.638944 O\n0.697996 0.067264 0.637262 O\n0.702127 0.054719 0.084587 O\n0.873896 0.312085 0.246140 O\n0.872193 0.329235 0.805829 O\n0.763055 0.042156 0.307356 O\n0.985251 0.340822 0.024623 O\n0.958600 0.240583 0.697670 O\n0.870212 0.035009 0.425255 O\n0.984481 0.314599 0.344216 O\n0.902880 0.076833 0.970740 O\n0.977312 0.249617 0.590387 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.924809051007652,
"density_atomic": 0.07961257775220422,
"volume": 2110.2193239227026,
"volume_molar": 7.5643082161515185,
"formula_full": "Li24 Fe24 Si24 O96",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -1270.17226258,
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"band_gap": 2.9513000000000003,
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"updated_at": "2021-11-28T01:38:14.255000Z",
"spacegroup": 169
},
{
"id": "mp-1076879",
"created_at": "2022-09-04T14:48:06.722250Z",
"structure_string": "La20 Sm12 V8 Cr24 O80\n1.0\n0.003303 -0.103045 11.125574\n11.305432 0.002916 0.003042\n-5.651373 16.010299 -5.715066\nLa Sm V Cr O\n20 12 8 24 80\ndirect\n0.314133 0.056863 0.625190 La\n0.299684 0.560384 0.618821 La\n0.815703 0.060373 0.621107 La\n0.812358 0.561245 0.619188 La\n0.187576 0.436902 0.378885 La\n0.199355 0.437191 0.879159 La\n0.189708 0.940124 0.380703 La\n0.688303 0.434710 0.380786 La\n0.687129 0.941153 0.381165 La\n0.051412 0.311449 0.121429 La\n0.068821 0.305479 0.621461 La\n0.062178 0.818907 0.623470 La\n0.547017 0.311431 0.625045 La\n0.442885 0.188755 0.379284 La\n0.449267 0.182191 0.873770 La\n0.443035 0.692447 0.381126 La\n0.431738 0.674441 0.874795 La\n0.927301 0.192469 0.378410 La\n0.956397 0.186906 0.878085 La\n0.942997 0.689431 0.380197 La\n0.296031 0.060797 0.112061 Sm\n0.291675 0.562580 0.114988 Sm\n0.790778 0.058424 0.116803 Sm\n0.801054 0.563080 0.119427 Sm\n0.196647 0.943329 0.880974 Sm\n0.713173 0.436688 0.885647 Sm\n0.700940 0.940374 0.876855 Sm\n0.044816 0.807633 0.117840 Sm\n0.548358 0.305924 0.115430 Sm\n0.540043 0.811101 0.121519 Sm\n0.557866 0.819141 0.624789 Sm\n0.951840 0.698826 0.885555 Sm\n0.114338 0.635311 0.750854 V\n0.625518 0.126753 0.751694 V\n0.610262 0.622288 0.752130 V\n0.372026 0.390214 0.245639 V\n0.365409 0.363311 0.751668 V\n0.375546 0.856947 0.752440 V\n0.860843 0.380888 0.751649 V\n0.854212 0.884121 0.248071 V\n0.002473 0.000916 0.000751 Cr\n0.001370 0.997658 0.497788 Cr\n0.000508 0.503381 0.001129 Cr\n0.999450 0.501810 0.499230 Cr\n0.506256 0.990338 0.997197 Cr\n0.500937 -0.000400 0.501489 Cr\n0.504631 0.500709 0.001417 Cr\n0.502588 0.501277 0.504165 Cr\n0.258055 0.250665 0.000992 Cr\n0.248738 0.248023 0.498446 Cr\n0.250180 0.751595 0.000893 Cr\n0.253053 0.748096 0.499023 Cr\n0.752627 0.248289 0.000524 Cr\n0.752871 0.251068 0.506259 Cr\n0.747154 0.750037 0.998669 Cr\n0.750427 0.750035 0.500215 Cr\n0.120167 0.125943 0.247875 Cr\n0.135848 0.137032 0.750717 Cr\n0.119785 0.631247 0.249220 Cr\n0.609956 0.129067 0.242577 Cr\n0.621647 0.630374 0.247241 Cr\n0.362985 0.876421 0.248613 Cr\n0.860405 0.372332 0.246487 Cr\n0.880977 0.868848 0.750125 Cr\n0.108066 0.113132 0.471227 O\n0.132965 0.095336 0.978603 O\n0.116262 0.612286 0.477042 O\n0.123937 0.602306 0.972979 O\n0.614648 0.109871 0.478739 O\n0.636499 0.092815 0.976890 O\n0.618507 0.613793 0.478907 O\n0.618319 0.591213 0.960568 O\n0.123403 0.382681 0.027429 O\n0.133023 0.383625 0.521515 O\n0.121165 0.869534 0.024528 O\n0.137840 0.882326 0.523228 O\n0.628160 0.373442 0.027696 O\n0.640851 0.387460 0.540023 O\n0.630521 0.874324 0.039308 O\n0.635640 0.882522 0.528065 O\n0.363560 0.112796 0.477586 O\n0.375668 0.099768 0.960327 O\n0.360558 0.609364 0.470799 O\n0.378347 0.628114 0.981318 O\n0.864428 0.108692 0.476839 O\n0.876751 0.123160 0.970781 O\n0.864007 0.615098 0.473919 O\n0.876569 0.625911 0.973106 O\n0.384934 0.411396 0.034180 O\n0.382965 0.391972 0.528851 O\n0.374105 0.900994 0.024652 O\n0.390087 0.885384 0.525079 O\n0.870210 0.406950 0.024953 O\n0.884323 0.394312 0.522290 O\n0.874270 0.909204 0.027418 O\n0.885957 0.888344 0.522120 O\n0.089010 0.105604 0.124129 O\n0.076091 0.093529 0.623471 O\n0.084450 0.610358 0.124499 O\n0.068715 0.606949 0.622787 O\n0.575095 0.106539 0.118907 O\n0.566194 0.102118 0.624241 O\n0.595658 0.615281 0.123806 O\n0.595567 0.629246 0.643905 O\n0.452041 0.384101 0.363797 O\n0.417299 0.395315 0.880572 O\n0.437715 0.899103 0.375644 O\n0.473643 0.878106 0.878341 O\n0.940650 0.400067 0.373931 O\n0.925656 0.394675 0.878064 O\n0.937248 0.895650 0.373027 O\n0.948807 0.900313 0.875698 O\n0.341330 0.266758 0.125777 O\n0.314377 0.266697 0.621931 O\n0.330087 0.768980 0.124606 O\n0.329526 0.769363 0.622283 O\n0.832481 0.263141 0.123478 O\n0.870189 0.274600 0.643279 O\n0.856693 0.766265 0.138517 O\n0.828179 0.774731 0.624892 O\n0.198525 0.227537 0.374297 O\n0.173893 0.228921 0.874943 O\n0.183794 0.729240 0.375410 O\n0.189128 0.737499 0.878847 O\n0.689397 0.220805 0.367209 O\n0.676722 0.232129 0.878998 O\n0.679086 0.727957 0.374916 O\n0.726630 0.734587 0.856084 O\n0.414614 0.067449 0.242601 O\n0.461576 0.023904 0.748387 O\n0.425498 0.567432 0.242451 O\n0.451244 0.530622 0.743733 O\n0.921260 0.057129 0.246306 O\n0.958464 0.049370 0.746405 O\n0.924251 0.559694 0.245802 O\n0.942471 0.556688 0.756930 O\n0.192708 0.444431 0.250752 O\n0.203887 0.470839 0.752252 O\n0.167690 0.933816 0.246734 O\n0.209478 0.950589 0.755833 O\n0.660079 0.432814 0.245219 O\n0.694400 0.462014 0.758378 O\n0.676035 0.942912 0.248483 O\n0.706462 0.950663 0.749330 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.219138166340873,
"density_atomic": 0.07173840035034036,
"volume": 2007.2931553639917,
"volume_molar": 8.39458467235174,
"formula_full": "La20 Sm12 V8 Cr24 O80",
"formula_reduced": "La5Sm3V2Cr6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1266.68980321,
"energy_per_atom": -8.79645696673611,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1150.15380321,
"band_gap": 0.0108000000000005,
"is_gap_direct": false,
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"total_magnetization": 118.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.518000Z",
"spacegroup": 1
},
{
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{
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}