HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=112",
"results": [
{
"id": "mp-1076656",
"created_at": "2022-09-04T14:41:23.358076Z",
"structure_string": "La20 Sm12 Ni28 Ag4 O80\n1.0\n0.015810 -0.010319 11.028186\n11.513124 -0.039031 0.016658\n-5.816404 15.664316 -5.537021\nLa Sm Ni Ag O\n20 12 28 4 80\ndirect\n0.306381 0.061362 0.608149 La\n0.309413 0.565162 0.609474 La\n0.804527 0.063572 0.609017 La\n0.805012 0.563825 0.610636 La\n0.196978 0.435850 0.390464 La\n0.190302 0.436718 0.887414 La\n0.194220 0.936695 0.387728 La\n0.695994 0.435402 0.389534 La\n0.697917 0.936869 0.389182 La\n0.054992 0.302180 0.114530 La\n0.055577 0.296182 0.609078 La\n0.054091 0.798177 0.610348 La\n0.557008 0.297210 0.610219 La\n0.447246 0.202711 0.389515 La\n0.442579 0.205165 0.890016 La\n0.444841 0.702998 0.389243 La\n0.434818 0.695686 0.887209 La\n0.946423 0.202476 0.389129 La\n0.941422 0.198289 0.885231 La\n0.948448 0.704008 0.389622 La\n0.299638 0.066613 0.113712 Sm\n0.308683 0.564671 0.112557 Sm\n0.793591 0.070236 0.112572 Sm\n0.794165 0.560237 0.114275 Sm\n0.186570 0.935400 0.887185 Sm\n0.684744 0.433500 0.888899 Sm\n0.684129 0.934345 0.880159 Sm\n0.057657 0.792142 0.114117 Sm\n0.554159 0.300115 0.112475 Sm\n0.541130 0.794374 0.113485 Sm\n0.554611 0.792623 0.606411 Sm\n0.943414 0.707481 0.886083 Sm\n0.004544 0.000174 0.500109 Ni\n0.004817 0.500592 0.500329 Ni\n0.504999 0.998764 0.499601 Ni\n0.501138 0.496916 0.001404 Ni\n0.504617 0.499960 0.499429 Ni\n0.256417 0.252164 0.000967 Ni\n0.254945 0.249599 0.500090 Ni\n0.253482 0.750214 0.002990 Ni\n0.255097 0.750598 0.500493 Ni\n0.750231 0.251546 0.999908 Ni\n0.754013 0.249986 0.499788 Ni\n0.753881 0.749625 0.499240 Ni\n0.107320 0.096045 0.250268 Ni\n0.109746 0.095769 0.751331 Ni\n0.108729 0.600411 0.250000 Ni\n0.108128 0.599947 0.751069 Ni\n0.608837 0.095473 0.250019 Ni\n0.605911 0.096831 0.749248 Ni\n0.608383 0.597516 0.249434 Ni\n0.611563 0.600033 0.750148 Ni\n0.360085 0.401272 0.247226 Ni\n0.359901 0.402669 0.749021 Ni\n0.356976 0.902501 0.248326 Ni\n0.361124 0.902284 0.748403 Ni\n0.855603 0.400481 0.248353 Ni\n0.855119 0.404354 0.749221 Ni\n0.857674 0.900435 0.247175 Ni\n0.855021 0.898502 0.747084 Ni\n0.999606 0.003940 0.003061 Ag\n0.001405 0.500323 0.000376 Ag\n0.496353 0.000338 0.001694 Ag\n0.747499 0.748589 0.002828 Ag\n0.118569 0.119249 0.483682 O\n0.117486 0.122571 0.975822 O\n0.119044 0.619065 0.483701 O\n0.110525 0.626479 0.974721 O\n0.617642 0.117211 0.481471 O\n0.616178 0.121665 0.979722 O\n0.616707 0.619749 0.482195 O\n0.607545 0.603231 0.973208 O\n0.148221 0.384613 0.032107 O\n0.136221 0.382039 0.518445 O\n0.140000 0.880987 0.028687 O\n0.135651 0.881643 0.518417 O\n0.632381 0.380247 0.023076 O\n0.635335 0.381728 0.516847 O\n0.636813 0.887599 0.041567 O\n0.634374 0.879331 0.518958 O\n0.368157 0.111885 0.482211 O\n0.350180 0.108756 0.968741 O\n0.369430 0.614495 0.482124 O\n0.366883 0.613083 0.987154 O\n0.869301 0.114654 0.483308 O\n0.848423 0.108714 0.969551 O\n0.868175 0.613347 0.481009 O\n0.853143 0.602496 0.960650 O\n0.388566 0.389075 0.024516 O\n0.385518 0.385510 0.515809 O\n0.381140 0.888402 0.030186 O\n0.390370 0.883709 0.518826 O\n0.873203 0.394150 0.024507 O\n0.885565 0.386835 0.516746 O\n0.884777 0.895000 0.032860 O\n0.885310 0.886109 0.516740 O\n0.130146 0.137533 0.158174 O\n0.083968 0.107335 0.638893 O\n0.136314 0.632381 0.156931 O\n0.082813 0.610603 0.638905 O\n0.623700 0.139218 0.157403 O\n0.586345 0.109052 0.637964 O\n0.596661 0.611992 0.138861 O\n0.580557 0.608601 0.635511 O\n0.446160 0.391512 0.360828 O\n0.450809 0.392461 0.861358 O\n0.443464 0.892199 0.361469 O\n0.471728 0.865011 0.845968 O\n0.944723 0.391593 0.361228 O\n0.963151 0.365521 0.844545 O\n0.942991 0.895439 0.363056 O\n0.973370 0.872977 0.844544 O\n0.355898 0.274000 0.138382 O\n0.336025 0.279798 0.636909 O\n0.348729 0.776610 0.140251 O\n0.340101 0.781297 0.635207 O\n0.843758 0.277446 0.136872 O\n0.827636 0.282151 0.634826 O\n0.881197 0.761489 0.155605 O\n0.827597 0.777441 0.633357 O\n0.192075 0.218258 0.364886 O\n0.201505 0.223964 0.861568 O\n0.190146 0.722586 0.365341 O\n0.209159 0.723807 0.863830 O\n0.693999 0.218259 0.364731 O\n0.694043 0.224454 0.861270 O\n0.695361 0.720010 0.362041 O\n0.726783 0.734603 0.844481 O\n0.423812 0.064950 0.246295 O\n0.423651 0.067778 0.749512 O\n0.426393 0.564917 0.246487 O\n0.428022 0.564766 0.749332 O\n0.920796 0.065618 0.245475 O\n0.924804 0.061265 0.747802 O\n0.922323 0.561914 0.246306 O\n0.927404 0.568664 0.753291 O\n0.179370 0.438006 0.252183 O\n0.178696 0.437119 0.749851 O\n0.173391 0.931871 0.246525 O\n0.180795 0.933303 0.754210 O\n0.672699 0.433242 0.246607 O\n0.673049 0.434361 0.754521 O\n0.670947 0.927654 0.246551 O\n0.670260 0.931217 0.745992 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-La-Ni-O-Sm",
"density": 6.6374664644355414,
"density_atomic": 0.07251779886353636,
"volume": 1985.7193993295148,
"volume_molar": 8.304362314322907,
"formula_full": "La20 Sm12 Ni28 Ag4 O80",
"formula_reduced": "La5Sm3Ni7AgO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1039.67160945,
"energy_per_atom": -7.219941732291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.5636094499998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7295036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.216000Z",
"spacegroup": 1
},
{
"id": "mp-720965",
"created_at": "2022-09-04T14:41:24.154321Z",
"structure_string": "Al8 H72 S4 O60\n1.0\n16.320257 0.000000 0.000000\n0.000000 7.931836 0.000000\n0.000000 4.565365 11.648096\nAl H S O\n8 72 4 60\ndirect\n0.916499 0.239710 0.956311 Al\n0.416499 0.760290 0.543689 Al\n0.083501 0.760290 0.043689 Al\n0.583501 0.239710 0.456311 Al\n0.953271 0.904046 0.189310 Al\n0.453271 0.095954 0.310690 Al\n0.046729 0.095954 0.810690 Al\n0.546729 0.904046 0.689310 Al\n0.158611 0.177646 0.114455 H\n0.658611 0.822354 0.385545 H\n0.841389 0.822354 0.885545 H\n0.341389 0.177646 0.614455 H\n0.914946 0.532867 0.678156 H\n0.414946 0.467133 0.821844 H\n0.085054 0.467133 0.321844 H\n0.585054 0.532867 0.178156 H\n0.794359 0.103465 0.183863 H\n0.294359 0.896535 0.316137 H\n0.205641 0.896535 0.816137 H\n0.705641 0.103465 0.683863 H\n0.069084 0.622997 0.763108 H\n0.569084 0.377003 0.736892 H\n0.930916 0.377003 0.236892 H\n0.430916 0.622997 0.263108 H\n0.828926 0.534921 0.902852 H\n0.328926 0.465079 0.597148 H\n0.171074 0.465079 0.097148 H\n0.671074 0.534921 0.402852 H\n0.774149 0.343792 0.913210 H\n0.274149 0.656208 0.586790 H\n0.225851 0.656208 0.086790 H\n0.725851 0.343792 0.413210 H\n0.819969 0.746752 0.187112 H\n0.319969 0.253248 0.312888 H\n0.180031 0.253248 0.812888 H\n0.680031 0.746752 0.687112 H\n0.875604 0.621842 0.306445 H\n0.375604 0.378158 0.193555 H\n0.124396 0.378158 0.693555 H\n0.624396 0.621842 0.806445 H\n0.961235 0.029925 0.349383 H\n0.461235 0.970075 0.150617 H\n0.038765 0.970075 0.650617 H\n0.538765 0.029925 0.849383 H\n0.039703 0.888701 0.360225 H\n0.539703 0.111299 0.139775 H\n0.960297 0.111299 0.639775 H\n0.460297 0.888701 0.860225 H\n0.783834 0.151220 0.297823 H\n0.283834 0.848780 0.202177 H\n0.216166 0.848780 0.702177 H\n0.716166 0.151220 0.797823 H\n0.700731 0.398908 0.125197 H\n0.200731 0.601092 0.374803 H\n0.299269 0.601092 0.874803 H\n0.799269 0.398908 0.625197 H\n0.737635 0.453297 0.128590 H\n0.237635 0.546703 0.371410 H\n0.262365 0.546703 0.871410 H\n0.762365 0.453297 0.628590 H\n0.691597 0.745948 0.128816 H\n0.191597 0.254052 0.371184 H\n0.308403 0.254052 0.871184 H\n0.808403 0.745948 0.628816 H\n0.756862 0.863639 0.829812 H\n0.256862 0.136361 0.670188 H\n0.243138 0.136361 0.170188 H\n0.743138 0.863639 0.329812 H\n0.753975 0.765322 0.029245 H\n0.253975 0.234678 0.470755 H\n0.246025 0.234678 0.970755 H\n0.746025 0.765322 0.529245 H\n0.902034 0.282693 0.155605 H\n0.402034 0.717307 0.344395 H\n0.097966 0.717307 0.844395 H\n0.597966 0.282693 0.655605 H\n0.942220 0.612127 0.646730 H\n0.442220 0.387873 0.853270 H\n0.057780 0.387873 0.353270 H\n0.557780 0.612127 0.146730 H\n0.875514 0.272883 0.451019 S\n0.375514 0.727117 0.048981 S\n0.124486 0.727117 0.548981 S\n0.624486 0.272883 0.951019 S\n0.789804 0.247266 0.410292 O\n0.289804 0.752734 0.089708 O\n0.210196 0.752734 0.589708 O\n0.710196 0.247266 0.910292 O\n0.891183 0.468779 0.418746 O\n0.391183 0.531221 0.081254 O\n0.108817 0.531221 0.581254 O\n0.608817 0.468779 0.918746 O\n0.934611 0.193938 0.391904 O\n0.434611 0.806062 0.108096 O\n0.065389 0.806062 0.608096 O\n0.565389 0.193938 0.891904 O\n0.880490 0.178778 0.577138 O\n0.380490 0.821222 0.922862 O\n0.119510 0.821222 0.422862 O\n0.619510 0.178778 0.077138 O\n0.078733 0.234416 0.998885 O\n0.578733 0.765584 0.501115 O\n0.921267 0.765584 0.001115 O\n0.421267 0.234416 0.498885 O\n0.959489 0.173661 0.855135 O\n0.459489 0.826339 0.644865 O\n0.040511 0.826339 0.144865 O\n0.540511 0.173661 0.355135 O\n0.903139 0.097952 0.096734 O\n0.403139 0.902048 0.403266 O\n0.096861 0.902048 0.903266 O\n0.596861 0.097952 0.596734 O\n0.907165 0.403652 0.160543 O\n0.407165 0.596348 0.339457 O\n0.092835 0.596348 0.839457 O\n0.592835 0.403652 0.660543 O\n0.837032 0.406031 0.911249 O\n0.337032 0.593969 0.588751 O\n0.162968 0.593969 0.088751 O\n0.662968 0.406031 0.411249 O\n0.871716 0.738795 0.235121 O\n0.371716 0.261205 0.264879 O\n0.128284 0.261205 0.764879 O\n0.628284 0.738795 0.735121 O\n0.986626 0.944036 0.316346 O\n0.486626 0.055964 0.183654 O\n0.013374 0.055964 0.683654 O\n0.513374 0.944036 0.816346 O\n0.775207 0.059055 0.263106 O\n0.275207 0.940945 0.236894 O\n0.224793 0.940945 0.736894 O\n0.724793 0.059055 0.763106 O\n0.745959 0.790014 0.100822 O\n0.245959 0.209986 0.399178 O\n0.254041 0.209986 0.899178 O\n0.754041 0.790014 0.600822 O\n0.790448 0.758800 0.884445 O\n0.290448 0.241200 0.615555 O\n0.209552 0.241200 0.115555 O\n0.709552 0.758800 0.384445 O\n0.977445 0.657067 0.999317 O\n0.477445 0.342933 0.500683 O\n0.022555 0.342933 0.000683 O\n0.522555 0.657067 0.499317 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 1.5160598320086742,
"density_atomic": 0.09550076077817424,
"volume": 1507.8413912793644,
"volume_molar": 6.305856320860118,
"formula_full": "Al8 H72 S4 O60",
"formula_reduced": "Al2H18SO15",
"formula_anonymous": "AB2C15D18",
"energy": -781.20751937,
"energy_per_atom": -5.425052217847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -739.98751937,
"band_gap": 0.0209000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0678616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.814000Z",
"spacegroup": 14
},
{
"id": "mp-1100028",
"created_at": "2022-09-04T14:41:22.372575Z",
"structure_string": "La20 Sm12 Cr32 O80\n1.0\n0.051884 -0.017534 11.083660\n11.484338 0.007983 0.053052\n-5.757427 15.848170 -5.593469\nLa Sm Cr O\n20 12 32 80\ndirect\n0.310168 0.063085 0.617150 La\n0.310708 0.564277 0.617545 La\n0.808920 0.063603 0.618002 La\n0.810630 0.562171 0.617764 La\n0.192340 0.435489 0.382319 La\n0.186824 0.437299 0.881176 La\n0.192215 0.938209 0.381761 La\n0.691593 0.435310 0.380683 La\n0.694568 0.936681 0.381022 La\n0.058404 0.307144 0.119805 La\n0.061218 0.303073 0.617806 La\n0.059422 0.807416 0.619058 La\n0.559635 0.306010 0.620610 La\n0.441893 0.195310 0.380252 La\n0.441927 0.195425 0.882300 La\n0.443321 0.693758 0.381362 La\n0.440298 0.692906 0.881144 La\n0.941478 0.195590 0.380559 La\n0.939384 0.194276 0.881751 La\n0.943516 0.695325 0.382699 La\n0.303811 0.063348 0.114776 Sm\n0.306074 0.561319 0.112669 Sm\n0.802210 0.062321 0.114903 Sm\n0.803618 0.561926 0.114985 Sm\n0.189022 0.939244 0.885593 Sm\n0.692962 0.437473 0.885691 Sm\n0.687822 0.938327 0.883049 Sm\n0.056226 0.802679 0.114070 Sm\n0.555921 0.302863 0.116572 Sm\n0.553945 0.803164 0.114299 Sm\n0.556376 0.801694 0.614764 Sm\n0.940808 0.697765 0.885934 Sm\n0.003977 0.998683 0.999753 Cr\n0.003819 0.999605 0.499075 Cr\n0.005535 0.502915 0.001934 Cr\n0.004328 0.500484 0.500226 Cr\n0.505933 0.998449 0.000162 Cr\n0.505059 0.999332 0.499557 Cr\n0.508693 0.501516 0.002920 Cr\n0.505507 0.500538 0.500543 Cr\n0.256836 0.249561 0.000906 Cr\n0.254716 0.249408 0.498880 Cr\n0.255794 0.752382 0.001389 Cr\n0.255879 0.749901 0.499891 Cr\n0.755149 0.249906 0.001054 Cr\n0.753926 0.249834 0.499801 Cr\n0.757149 0.751038 0.001131 Cr\n0.753558 0.750164 0.500989 Cr\n0.118343 0.118210 0.247190 Cr\n0.121476 0.121125 0.751413 Cr\n0.120038 0.624770 0.248571 Cr\n0.117401 0.626151 0.752043 Cr\n0.618704 0.119749 0.247471 Cr\n0.620784 0.118261 0.750966 Cr\n0.619346 0.621871 0.248260 Cr\n0.626284 0.627124 0.752137 Cr\n0.371832 0.379770 0.248482 Cr\n0.374068 0.379236 0.751715 Cr\n0.370023 0.877505 0.247866 Cr\n0.372212 0.877197 0.751206 Cr\n0.868335 0.378500 0.247835 Cr\n0.869699 0.380199 0.751823 Cr\n0.870702 0.875734 0.246449 Cr\n0.868793 0.875436 0.751393 Cr\n0.118887 0.118070 0.478004 O\n0.114416 0.108386 0.975299 O\n0.119191 0.617116 0.480305 O\n0.114195 0.622990 0.977340 O\n0.617220 0.113957 0.476936 O\n0.616364 0.110804 0.975926 O\n0.616848 0.615692 0.479604 O\n0.621767 0.615886 0.977138 O\n0.142770 0.390436 0.027989 O\n0.139088 0.384633 0.521874 O\n0.141201 0.884972 0.027774 O\n0.139826 0.881759 0.521974 O\n0.642056 0.386324 0.031050 O\n0.639855 0.385743 0.524604 O\n0.642473 0.883503 0.029939 O\n0.637004 0.882077 0.525145 O\n0.367038 0.110184 0.476045 O\n0.363089 0.101209 0.972549 O\n0.368013 0.611653 0.476387 O\n0.367136 0.612366 0.978610 O\n0.865468 0.113548 0.476186 O\n0.860876 0.103014 0.972338 O\n0.866201 0.612485 0.477387 O\n0.865055 0.611586 0.972414 O\n0.395826 0.396503 0.028652 O\n0.389881 0.390230 0.520998 O\n0.390317 0.892364 0.027931 O\n0.391508 0.886219 0.521439 O\n0.887350 0.397888 0.025816 O\n0.887556 0.387109 0.520430 O\n0.891171 0.891258 0.028381 O\n0.884374 0.884162 0.520166 O\n0.086104 0.105151 0.124156 O\n0.074761 0.100323 0.625984 O\n0.084944 0.608978 0.126020 O\n0.072361 0.603376 0.626303 O\n0.585603 0.107333 0.124147 O\n0.575567 0.102609 0.624868 O\n0.587090 0.610356 0.126365 O\n0.573853 0.605646 0.626239 O\n0.451394 0.399238 0.375051 O\n0.463628 0.398965 0.877221 O\n0.446060 0.897655 0.372847 O\n0.464122 0.893155 0.875776 O\n0.947791 0.400163 0.374137 O\n0.952350 0.397011 0.876951 O\n0.943449 0.897914 0.371504 O\n0.955353 0.892250 0.874632 O\n0.338721 0.265974 0.125787 O\n0.326557 0.273621 0.625407 O\n0.333424 0.768724 0.125606 O\n0.336121 0.774437 0.625350 O\n0.830380 0.265218 0.124985 O\n0.825677 0.274350 0.625842 O\n0.837008 0.765978 0.124540 O\n0.823224 0.774537 0.626919 O\n0.198039 0.224627 0.372992 O\n0.201473 0.231214 0.875261 O\n0.194573 0.726236 0.373746 O\n0.202528 0.734289 0.876866 O\n0.695582 0.226171 0.373884 O\n0.701023 0.233293 0.875799 O\n0.693102 0.724737 0.373989 O\n0.708931 0.735703 0.876650 O\n0.414260 0.059554 0.244917 O\n0.421914 0.063142 0.750291 O\n0.415174 0.569152 0.244215 O\n0.431437 0.566034 0.749919 O\n0.913367 0.060525 0.245002 O\n0.920755 0.054934 0.750205 O\n0.916534 0.567974 0.245606 O\n0.918976 0.572471 0.755433 O\n0.172837 0.443553 0.250934 O\n0.173872 0.443272 0.750471 O\n0.166009 0.926914 0.245130 O\n0.169048 0.933826 0.755153 O\n0.666186 0.434725 0.245656 O\n0.672622 0.434599 0.755520 O\n0.667000 0.925824 0.244571 O\n0.666045 0.921104 0.749414 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm",
"density": 6.197284157854546,
"density_atomic": 0.07140617722142271,
"volume": 2016.632252325619,
"volume_molar": 8.433641169903273,
"formula_full": "La20 Sm12 Cr32 O80",
"formula_reduced": "La5Sm3Cr8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1269.4834113000002,
"energy_per_atom": -8.815857022916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.5554113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.9999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.818000Z",
"spacegroup": 1
},
{
"id": "mp-1076874",
"created_at": "2022-09-04T14:42:18.622855Z",
"structure_string": "La20 Sm12 Co28 Cu4 O80\n1.0\n-0.002983 -0.006035 10.920404\n11.531381 0.004299 -0.003203\n-5.758273 15.711038 -5.466385\nLa Sm Co Cu O\n20 12 28 4 80\ndirect\n0.306110 0.065365 0.610514 La\n0.307554 0.567456 0.611879 La\n0.805579 0.066889 0.610878 La\n0.805514 0.566858 0.613164 La\n0.194916 0.433233 0.388473 La\n0.187458 0.435117 0.890389 La\n0.192823 0.933354 0.385730 La\n0.693471 0.432946 0.386643 La\n0.694617 0.931908 0.385844 La\n0.054176 0.294956 0.112210 La\n0.056872 0.295637 0.611063 La\n0.053518 0.796904 0.613300 La\n0.556169 0.296469 0.612979 La\n0.444222 0.202859 0.386329 La\n0.445872 0.204976 0.890611 La\n0.443881 0.704163 0.387128 La\n0.442893 0.706858 0.889663 La\n0.943253 0.204146 0.386046 La\n0.941661 0.202896 0.888699 La\n0.944118 0.703167 0.386346 La\n0.297408 0.067508 0.108241 Sm\n0.298952 0.569775 0.109776 Sm\n0.794052 0.065882 0.106719 Sm\n0.799965 0.569709 0.108638 Sm\n0.187664 0.933188 0.892431 Sm\n0.694044 0.433658 0.892489 Sm\n0.690734 0.929649 0.889175 Sm\n0.048387 0.789308 0.108860 Sm\n0.551240 0.289660 0.109599 Sm\n0.548258 0.793169 0.109202 Sm\n0.554192 0.793513 0.611125 Sm\n0.940808 0.713648 0.892311 Sm\n0.004226 0.999337 0.499370 Co\n0.004138 0.500932 0.499953 Co\n0.504868 0.998597 0.500092 Co\n0.504975 0.500512 0.003307 Co\n0.504874 0.500226 0.499793 Co\n0.254924 0.251380 0.001475 Co\n0.254407 0.249354 0.499344 Co\n0.253142 0.752159 0.002335 Co\n0.255153 0.750856 0.500962 Co\n0.753860 0.249972 0.001445 Co\n0.753996 0.249718 0.499434 Co\n0.753553 0.749754 0.499819 Co\n0.105513 0.092338 0.248362 Co\n0.109641 0.093864 0.752773 Co\n0.106412 0.596812 0.249109 Co\n0.106855 0.598954 0.753458 Co\n0.605702 0.092917 0.248136 Co\n0.607676 0.093954 0.751923 Co\n0.604720 0.593359 0.244761 Co\n0.610724 0.596669 0.750595 Co\n0.358465 0.404223 0.246168 Co\n0.361177 0.405919 0.752655 Co\n0.354420 0.903477 0.246086 Co\n0.359604 0.904650 0.750112 Co\n0.852604 0.402378 0.244741 Co\n0.855353 0.407778 0.750462 Co\n0.856019 0.904540 0.247512 Co\n0.854166 0.902161 0.749460 Co\n0.999272 0.000500 0.002330 Cu\n0.000263 0.502372 0.000709 Cu\n0.499877 0.999003 0.001325 Cu\n0.751068 0.750285 0.001837 Cu\n0.118128 0.118370 0.481918 O\n0.119260 0.119333 0.985749 O\n0.119747 0.619948 0.483911 O\n0.111352 0.624526 0.985295 O\n0.618028 0.115922 0.481650 O\n0.617926 0.116490 0.986029 O\n0.617817 0.619286 0.482806 O\n0.621180 0.616756 0.982034 O\n0.133366 0.384603 0.017596 O\n0.135733 0.381751 0.516669 O\n0.130771 0.881468 0.018689 O\n0.136384 0.880768 0.518386 O\n0.635610 0.380082 0.022357 O\n0.635181 0.382410 0.516977 O\n0.632036 0.877749 0.017721 O\n0.634758 0.878875 0.520563 O\n0.368264 0.111694 0.482583 O\n0.364397 0.109718 0.983432 O\n0.370209 0.615432 0.483450 O\n0.367886 0.615395 0.987437 O\n0.868553 0.113380 0.482024 O\n0.861002 0.106745 0.980397 O\n0.868283 0.615388 0.481430 O\n0.866588 0.614904 0.985099 O\n0.386497 0.390010 0.023961 O\n0.385679 0.387023 0.516847 O\n0.383077 0.890797 0.020124 O\n0.389359 0.883464 0.519190 O\n0.878461 0.393044 0.015289 O\n0.885325 0.386798 0.516107 O\n0.877690 0.884182 0.014960 O\n0.884312 0.884130 0.515926 O\n0.117860 0.125546 0.151049 O\n0.089727 0.111144 0.642309 O\n0.118551 0.626418 0.150817 O\n0.089582 0.612860 0.642380 O\n0.615695 0.124157 0.149927 O\n0.592456 0.114082 0.642985 O\n0.608187 0.620894 0.142100 O\n0.591932 0.614070 0.640701 O\n0.449826 0.387243 0.356676 O\n0.462533 0.388559 0.860154 O\n0.447137 0.887600 0.357203 O\n0.469146 0.876296 0.849924 O\n0.946504 0.389739 0.357002 O\n0.954677 0.375704 0.850687 O\n0.945769 0.889700 0.359269 O\n0.965857 0.878394 0.850616 O\n0.354447 0.274264 0.141283 O\n0.340477 0.280224 0.641676 O\n0.356585 0.776797 0.141918 O\n0.350968 0.780565 0.641284 O\n0.849352 0.273515 0.139562 O\n0.837926 0.282561 0.639695 O\n0.867684 0.774362 0.149896 O\n0.839989 0.778262 0.639595 O\n0.197835 0.218931 0.359250 O\n0.204059 0.222562 0.860694 O\n0.195561 0.721877 0.360463 O\n0.207703 0.725176 0.861134 O\n0.697200 0.218961 0.359524 O\n0.699222 0.223353 0.860456 O\n0.696009 0.718615 0.356751 O\n0.717551 0.725481 0.850477 O\n0.417743 0.066885 0.244116 O\n0.420450 0.070716 0.750881 O\n0.418650 0.568309 0.243997 O\n0.425248 0.568452 0.750692 O\n0.916836 0.067375 0.243254 O\n0.921787 0.066241 0.749802 O\n0.917852 0.565376 0.243198 O\n0.923438 0.574697 0.757008 O\n0.174432 0.433648 0.250052 O\n0.174744 0.434665 0.751421 O\n0.167721 0.926100 0.244300 O\n0.177132 0.931948 0.756947 O\n0.665822 0.427469 0.243670 O\n0.671462 0.432472 0.756155 O\n0.666828 0.925306 0.243751 O\n0.668960 0.928221 0.750396 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.519054947920905,
"density_atomic": 0.0727883363841262,
"volume": 1978.3389366129786,
"volume_molar": 8.27349690782783,
"formula_full": "La20 Sm12 Co28 Cu4 O80",
"formula_reduced": "La5Sm3Co7CuO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1098.48355491,
"energy_per_atom": -7.628358020208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.65955491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5955322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.247000Z",
"spacegroup": 1
},
{
"id": "mp-1076190",
"created_at": "2022-09-04T14:43:23.692586Z",
"structure_string": "Sr16 Ca16 Mn20 Fe12 O80\n1.0\n-0.000449 -0.008214 11.037602\n11.167389 -0.001170 -0.000316\n-5.585171 15.811689 -5.529971\nSr Ca Mn Fe O\n16 16 20 12 80\ndirect\n0.308011 0.559691 0.611032 Sr\n0.807011 0.057438 0.608677 Sr\n0.810177 0.559319 0.610578 Sr\n0.195128 0.438714 0.386200 Sr\n0.199190 0.443042 0.893499 Sr\n0.696942 0.439723 0.386772 Sr\n0.697859 0.938190 0.387013 Sr\n0.699822 0.940491 0.892474 Sr\n0.060861 0.300030 0.610376 Sr\n0.059125 0.801633 0.610273 Sr\n0.558258 0.300963 0.610328 Sr\n0.556852 0.801104 0.608875 Sr\n0.445887 0.197991 0.387262 Sr\n0.449988 0.199891 0.890746 Sr\n0.948447 0.196971 0.386323 Sr\n0.948157 0.200278 0.891731 Sr\n0.305205 0.062932 0.105912 Ca\n0.306158 0.059842 0.604378 Ca\n0.307275 0.564842 0.108708 Ca\n0.804786 0.062965 0.105348 Ca\n0.806891 0.563082 0.107399 Ca\n0.199541 0.936882 0.392014 Ca\n0.202701 0.937604 0.897160 Ca\n0.702312 0.441449 0.897540 Ca\n0.055433 0.293419 0.106760 Ca\n0.056172 0.792926 0.106391 Ca\n0.554867 0.293001 0.105301 Ca\n0.554971 0.792579 0.105002 Ca\n0.448457 0.704792 0.392662 Ca\n0.450994 0.707012 0.896635 Ca\n0.948654 0.704740 0.390963 Ca\n0.951258 0.707458 0.897592 Ca\n0.005065 0.999437 0.498975 Mn\n0.002358 0.499401 0.497417 Mn\n0.256785 0.251417 0.003689 Mn\n0.252250 0.248256 0.498022 Mn\n0.107072 0.089998 0.244905 Mn\n0.117495 0.095188 0.754600 Mn\n0.109014 0.600806 0.247502 Mn\n0.114019 0.603983 0.755576 Mn\n0.607656 0.092853 0.245306 Mn\n0.609163 0.100231 0.749834 Mn\n0.607662 0.596427 0.246546 Mn\n0.612416 0.597785 0.754633 Mn\n0.358424 0.405894 0.246224 Mn\n0.365997 0.404593 0.754765 Mn\n0.355399 0.897203 0.247183 Mn\n0.360170 0.901531 0.751269 Mn\n0.857451 0.405483 0.244862 Mn\n0.861205 0.408111 0.754959 Mn\n0.859826 0.895620 0.244098 Mn\n0.866360 0.899577 0.751616 Mn\n0.008107 0.001501 0.003645 Fe\n0.006355 0.501991 0.003620 Fe\n0.506036 0.001341 0.003428 Fe\n0.501591 0.999099 0.497901 Fe\n0.506653 0.501664 0.002905 Fe\n0.501333 0.498373 0.496471 Fe\n0.256484 0.752131 0.002805 Fe\n0.251160 0.749379 0.497254 Fe\n0.756982 0.253509 0.004676 Fe\n0.753888 0.249776 0.498659 Fe\n0.756336 0.749921 0.002086 Fe\n0.753041 0.747661 0.496556 Fe\n0.127681 0.117378 0.491371 O\n0.130021 0.122194 0.993200 O\n0.118885 0.622288 0.489394 O\n0.123343 0.625134 0.993198 O\n0.624411 0.122753 0.493399 O\n0.625573 0.124362 0.995949 O\n0.621662 0.622825 0.490562 O\n0.624740 0.620802 0.990091 O\n0.138170 0.379771 0.015498 O\n0.131209 0.376756 0.505580 O\n0.135899 0.880445 0.011846 O\n0.130833 0.879633 0.503560 O\n0.637084 0.383329 0.015210 O\n0.631030 0.377258 0.504723 O\n0.633875 0.878179 0.012934 O\n0.627574 0.873504 0.501338 O\n0.370026 0.119315 0.491921 O\n0.372021 0.119750 0.992886 O\n0.374071 0.622144 0.491015 O\n0.378234 0.623534 0.993538 O\n0.878070 0.120553 0.494818 O\n0.877479 0.120971 0.994606 O\n0.876303 0.620965 0.491664 O\n0.874377 0.618480 0.989804 O\n0.384449 0.382139 0.014549 O\n0.378619 0.375996 0.504684 O\n0.385388 0.884348 0.013244 O\n0.377135 0.881822 0.505446 O\n0.884934 0.384905 0.013327 O\n0.881231 0.378689 0.503549 O\n0.887930 0.881562 0.013822 O\n0.882389 0.876820 0.502281 O\n0.086406 0.094052 0.134136 O\n0.084900 0.080396 0.639923 O\n0.078424 0.596889 0.134377 O\n0.073242 0.585267 0.640344 O\n0.580087 0.095987 0.134963 O\n0.574373 0.081682 0.633884 O\n0.576435 0.596605 0.134555 O\n0.573248 0.580544 0.637823 O\n0.436409 0.413835 0.363262 O\n0.445784 0.413078 0.868976 O\n0.435701 0.912172 0.363070 O\n0.444154 0.911127 0.866580 O\n0.932956 0.413252 0.357650 O\n0.943356 0.412384 0.867530 O\n0.939566 0.909752 0.358381 O\n0.946820 0.908648 0.866987 O\n0.330988 0.288702 0.131806 O\n0.327754 0.298961 0.640653 O\n0.327240 0.789066 0.134781 O\n0.318878 0.800171 0.634861 O\n0.834161 0.290679 0.134397 O\n0.826024 0.308260 0.638225 O\n0.831563 0.785018 0.132548 O\n0.824480 0.802490 0.634292 O\n0.181600 0.191928 0.358770 O\n0.193298 0.206121 0.870894 O\n0.191058 0.702477 0.363749 O\n0.200374 0.710374 0.869550 O\n0.687311 0.190776 0.362223 O\n0.686233 0.207359 0.865851 O\n0.694775 0.693413 0.362471 O\n0.698421 0.704555 0.866920 O\n0.429716 0.059558 0.240757 O\n0.429984 0.064107 0.743761 O\n0.430336 0.577956 0.249019 O\n0.440220 0.576668 0.759587 O\n0.928302 0.061120 0.238857 O\n0.940847 0.063502 0.750740 O\n0.928190 0.575108 0.248101 O\n0.939919 0.575851 0.760789 O\n0.174781 0.432223 0.240170 O\n0.192149 0.440238 0.752848 O\n0.179012 0.921929 0.247397 O\n0.189193 0.930521 0.760276 O\n0.676694 0.426707 0.239072 O\n0.687090 0.432824 0.759295 O\n0.681821 0.925342 0.239773 O\n0.691938 0.940585 0.752211 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.339740556016975,
"density_atomic": 0.07390723993083934,
"volume": 1948.3882788039687,
"volume_molar": 8.148241993119182,
"formula_full": "Sr16 Ca16 Mn20 Fe12 O80",
"formula_reduced": "Sr4Ca4Mn5Fe3O20",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1095.08721686,
"energy_per_atom": -7.604772339305555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -979.69521686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 139.6502319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.687000Z",
"spacegroup": 1
},
{
"id": "mp-1076810",
"created_at": "2022-09-04T14:39:26.743075Z",
"structure_string": "La16 Sm16 Ni32 O80\n1.0\n-0.000292 -0.002802 10.806639\n11.347393 -0.000424 -0.000253\n-5.674151 15.606185 -5.406964\nLa Sm Ni O\n16 16 32 80\ndirect\n0.308639 0.060948 0.608208 La\n0.309626 0.563720 0.610741 La\n0.806176 0.061266 0.608738 La\n0.807905 0.563594 0.610979 La\n0.198551 0.437538 0.388771 La\n0.197305 0.441155 0.892361 La\n0.696218 0.437694 0.388930 La\n0.694604 0.935798 0.387663 La\n0.057901 0.296691 0.609188 La\n0.057134 0.798332 0.610181 La\n0.558800 0.298133 0.610856 La\n0.445714 0.200891 0.387944 La\n0.449274 0.202923 0.891469 La\n0.948063 0.200915 0.387709 La\n0.947464 0.202446 0.891535 La\n0.947880 0.702962 0.388849 La\n0.303727 0.064106 0.106634 Sm\n0.304836 0.564540 0.110219 Sm\n0.802890 0.062790 0.105507 Sm\n0.804267 0.563561 0.107527 Sm\n0.198492 0.933774 0.390294 Sm\n0.197738 0.935972 0.894452 Sm\n0.698480 0.438569 0.893810 Sm\n0.696335 0.935245 0.892209 Sm\n0.053693 0.293850 0.108033 Sm\n0.054516 0.794835 0.108570 Sm\n0.554314 0.294096 0.107718 Sm\n0.553137 0.793420 0.106791 Sm\n0.555597 0.793256 0.607154 Sm\n0.447506 0.707180 0.392245 Sm\n0.448880 0.707628 0.894615 Sm\n0.946711 0.708181 0.895187 Sm\n0.006846 0.000164 0.001377 Ni\n0.005764 0.999466 0.498528 Ni\n0.007086 0.500953 0.001738 Ni\n0.005508 0.499666 0.499261 Ni\n0.507065 0.000077 0.001217 Ni\n0.505329 0.999116 0.499348 Ni\n0.507418 0.500665 0.001454 Ni\n0.505184 0.500067 0.498894 Ni\n0.257380 0.251774 0.002083 Ni\n0.255688 0.248594 0.498787 Ni\n0.257082 0.751445 0.001777 Ni\n0.256430 0.749591 0.499396 Ni\n0.757030 0.250974 0.001343 Ni\n0.754975 0.249889 0.499090 Ni\n0.757290 0.749890 0.000996 Ni\n0.754575 0.749656 0.499232 Ni\n0.106283 0.092776 0.246783 Ni\n0.110245 0.094782 0.752115 Ni\n0.108825 0.596151 0.247143 Ni\n0.110050 0.600209 0.753029 Ni\n0.605983 0.093597 0.245977 Ni\n0.609497 0.094432 0.751575 Ni\n0.604282 0.595553 0.246830 Ni\n0.610194 0.600718 0.753289 Ni\n0.356602 0.404487 0.247045 Ni\n0.362288 0.407077 0.752364 Ni\n0.354719 0.900314 0.247448 Ni\n0.362148 0.902247 0.752502 Ni\n0.856469 0.402425 0.246181 Ni\n0.857777 0.407599 0.753106 Ni\n0.858030 0.901639 0.246108 Ni\n0.856932 0.901778 0.752111 Ni\n0.121012 0.115401 0.480621 O\n0.121458 0.118669 0.984116 O\n0.120837 0.619875 0.484107 O\n0.116354 0.623539 0.983004 O\n0.619248 0.119049 0.483417 O\n0.621202 0.117936 0.983213 O\n0.616250 0.622275 0.482860 O\n0.618143 0.618592 0.980107 O\n0.139711 0.383691 0.023967 O\n0.136405 0.379990 0.515952 O\n0.137233 0.881184 0.019774 O\n0.136582 0.879828 0.513827 O\n0.639496 0.383051 0.021957 O\n0.636544 0.381849 0.516775 O\n0.636475 0.879284 0.018847 O\n0.632978 0.877426 0.517079 O\n0.365781 0.108796 0.480028 O\n0.366531 0.109962 0.982653 O\n0.372780 0.617234 0.482560 O\n0.372174 0.616212 0.983669 O\n0.869777 0.113923 0.483168 O\n0.865644 0.108931 0.981724 O\n0.869673 0.614572 0.483936 O\n0.867552 0.611001 0.980631 O\n0.389404 0.390927 0.023330 O\n0.386310 0.386142 0.516494 O\n0.387033 0.888846 0.019437 O\n0.388286 0.882475 0.515090 O\n0.887440 0.389914 0.021123 O\n0.886032 0.385895 0.516160 O\n0.887760 0.887697 0.019562 O\n0.885629 0.885013 0.514818 O\n0.092425 0.108079 0.136905 O\n0.085501 0.101810 0.638494 O\n0.092233 0.610609 0.136670 O\n0.084171 0.605626 0.638910 O\n0.591944 0.108390 0.136136 O\n0.584214 0.103970 0.638412 O\n0.591742 0.610068 0.136876 O\n0.583336 0.606994 0.638750 O\n0.444510 0.395653 0.361098 O\n0.455259 0.394792 0.863717 O\n0.444853 0.893889 0.361816 O\n0.456980 0.892624 0.864136 O\n0.945003 0.397096 0.360730 O\n0.948212 0.394262 0.864481 O\n0.951940 0.896215 0.360117 O\n0.954742 0.893105 0.863905 O\n0.343737 0.278445 0.137559 O\n0.335817 0.285303 0.638533 O\n0.341041 0.777804 0.136740 O\n0.340874 0.785661 0.638048 O\n0.842969 0.277344 0.136417 O\n0.833437 0.286492 0.639559 O\n0.842220 0.776997 0.135638 O\n0.832296 0.784445 0.637773 O\n0.194665 0.216094 0.360442 O\n0.198136 0.220886 0.863782 O\n0.201543 0.716716 0.361216 O\n0.206667 0.721274 0.864448 O\n0.693954 0.214292 0.360566 O\n0.697703 0.221634 0.863216 O\n0.694132 0.715198 0.361406 O\n0.706411 0.722960 0.864190 O\n0.416479 0.067230 0.243878 O\n0.422624 0.069180 0.750965 O\n0.416299 0.575671 0.249604 O\n0.424128 0.577664 0.756348 O\n0.916299 0.069129 0.243019 O\n0.922223 0.067737 0.750592 O\n0.918493 0.569856 0.244451 O\n0.924305 0.576953 0.757166 O\n0.166453 0.425232 0.243839 O\n0.174043 0.432378 0.751013 O\n0.166505 0.924075 0.249204 O\n0.175830 0.929267 0.756592 O\n0.666539 0.425538 0.243874 O\n0.671628 0.433009 0.755800 O\n0.667962 0.924466 0.244246 O\n0.668441 0.924929 0.751502 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sm",
"density": 6.756885862496588,
"density_atomic": 0.07525301743397937,
"volume": 1913.5445316373314,
"volume_molar": 8.002523972255753,
"formula_full": "La16 Sm16 Ni32 O80",
"formula_reduced": "LaSmNi2O5",
"formula_anonymous": "ABC2D5",
"energy": -1098.52624287,
"energy_per_atom": -7.628654464375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -962.25424287,
"band_gap": 0.5480999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.8308683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.635000Z",
"spacegroup": 1
},
{
"id": "mp-1099865",
"created_at": "2022-09-04T14:41:50.178615Z",
"structure_string": "La28 Sm4 Mn32 O80\n1.0\n0.000546 -0.007370 11.518861\n11.868387 0.004012 0.000512\n-5.928676 15.703989 -5.769860\nLa Sm Mn O\n28 4 32 80\ndirect\n0.295635 0.064366 0.112673 La\n0.297517 0.063995 0.610912 La\n0.297473 0.564709 0.611457 La\n0.797271 0.064817 0.611477 La\n0.797962 0.564777 0.111117 La\n0.797513 0.564484 0.611764 La\n0.185632 0.433976 0.387824 La\n0.185801 0.435928 0.889573 La\n0.184348 0.934947 0.386642 La\n0.186498 0.936663 0.888681 La\n0.685547 0.435520 0.388104 La\n0.685318 0.935013 0.388055 La\n0.685036 0.936191 0.888653 La\n0.046076 0.296992 0.111638 La\n0.047174 0.297523 0.611609 La\n0.047070 0.796640 0.611195 La\n0.547194 0.295918 0.111281 La\n0.547776 0.298395 0.613400 La\n0.545337 0.797610 0.112400 La\n0.547522 0.796044 0.611069 La\n0.435808 0.203130 0.388352 La\n0.438437 0.204213 0.888646 La\n0.434046 0.702177 0.386438 La\n0.435502 0.702066 0.888841 La\n0.933946 0.201605 0.386460 La\n0.933741 0.203535 0.888748 La\n0.935068 0.702983 0.387464 La\n0.935673 0.701971 0.889185 La\n0.292720 0.566114 0.110694 Sm\n0.795196 0.065106 0.110394 Sm\n0.684303 0.434793 0.890284 Sm\n0.046728 0.796249 0.111738 Sm\n0.000934 0.999048 0.001508 Mn\n0.001017 0.000140 0.499543 Mn\n0.000583 0.500868 0.000676 Mn\n0.000979 0.499621 0.499508 Mn\n0.501601 0.000079 0.000872 Mn\n0.500630 0.999797 0.499487 Mn\n0.501252 0.501447 0.001411 Mn\n0.500960 0.499795 0.499740 Mn\n0.251811 0.251774 0.001412 Mn\n0.250472 0.249355 0.499300 Mn\n0.250166 0.750691 0.001037 Mn\n0.250925 0.749748 0.499473 Mn\n0.750948 0.249725 0.000655 Mn\n0.750878 0.250040 0.500079 Mn\n0.752427 0.750894 0.001196 Mn\n0.750605 0.749773 0.499428 Mn\n0.102568 0.097238 0.247078 Mn\n0.108045 0.100918 0.750842 Mn\n0.107929 0.600151 0.248456 Mn\n0.107389 0.599389 0.750553 Mn\n0.608205 0.098883 0.249006 Mn\n0.607785 0.101033 0.750456 Mn\n0.603637 0.599009 0.247515 Mn\n0.608497 0.599468 0.752475 Mn\n0.356079 0.401066 0.247943 Mn\n0.359084 0.400554 0.750748 Mn\n0.353939 0.897775 0.248057 Mn\n0.357622 0.900766 0.750442 Mn\n0.856483 0.399072 0.248953 Mn\n0.855848 0.400343 0.751968 Mn\n0.857004 0.899572 0.246739 Mn\n0.857908 0.900676 0.750915 Mn\n0.108771 0.116088 0.472174 O\n0.108578 0.117504 0.973526 O\n0.108842 0.616783 0.472808 O\n0.109622 0.617865 0.975709 O\n0.609008 0.116051 0.472317 O\n0.609226 0.116329 0.973436 O\n0.609184 0.617158 0.473798 O\n0.610239 0.614915 0.971776 O\n0.138299 0.386773 0.029786 O\n0.136522 0.383545 0.526844 O\n0.133932 0.881292 0.031684 O\n0.135771 0.883157 0.525351 O\n0.633542 0.381541 0.024552 O\n0.635753 0.383124 0.526510 O\n0.639076 0.886024 0.029305 O\n0.636522 0.883944 0.526438 O\n0.358698 0.105952 0.472723 O\n0.360600 0.108400 0.974074 O\n0.359381 0.606604 0.473335 O\n0.359233 0.607414 0.973794 O\n0.859636 0.107259 0.473765 O\n0.858423 0.105040 0.975034 O\n0.859389 0.606778 0.473136 O\n0.854805 0.602078 0.969794 O\n0.384716 0.400325 0.031127 O\n0.385487 0.391641 0.524845 O\n0.384371 0.894303 0.026702 O\n0.386823 0.892858 0.526961 O\n0.884271 0.392932 0.025152 O\n0.886074 0.393204 0.526541 O\n0.888552 0.897231 0.033878 O\n0.885571 0.892190 0.524912 O\n0.110428 0.125532 0.142216 O\n0.105941 0.122608 0.641335 O\n0.112486 0.625813 0.141598 O\n0.105889 0.622588 0.641650 O\n0.614852 0.122889 0.142280 O\n0.605816 0.123218 0.641179 O\n0.613256 0.624462 0.141781 O\n0.606521 0.621114 0.642703 O\n0.463783 0.378060 0.357343 O\n0.472331 0.377967 0.858105 O\n0.461687 0.877219 0.357993 O\n0.464508 0.877234 0.859356 O\n0.964132 0.376835 0.358308 O\n0.969115 0.376704 0.859063 O\n0.964045 0.877645 0.356719 O\n0.965904 0.877746 0.860089 O\n0.359920 0.266766 0.142121 O\n0.357084 0.268947 0.641438 O\n0.360087 0.765446 0.141772 O\n0.356020 0.769149 0.641577 O\n0.855701 0.266409 0.140638 O\n0.854135 0.269932 0.642176 O\n0.867536 0.766254 0.142338 O\n0.856398 0.769213 0.641773 O\n0.211785 0.228009 0.356697 O\n0.218733 0.232248 0.859155 O\n0.214995 0.731481 0.358143 O\n0.213973 0.731743 0.859388 O\n0.714467 0.231170 0.358162 O\n0.715324 0.233425 0.859281 O\n0.711608 0.729865 0.357279 O\n0.716619 0.733702 0.859809 O\n0.425464 0.065181 0.250091 O\n0.424806 0.067826 0.750186 O\n0.417510 0.568253 0.244273 O\n0.424037 0.568057 0.750005 O\n0.917307 0.068144 0.244570 O\n0.924670 0.068061 0.750553 O\n0.925844 0.566205 0.249634 O\n0.923939 0.566500 0.750574 O\n0.174056 0.432774 0.249923 O\n0.175878 0.432677 0.750415 O\n0.167892 0.927809 0.244568 O\n0.174388 0.932938 0.750238 O\n0.673450 0.433197 0.249542 O\n0.673753 0.432215 0.756140 O\n0.675449 0.931986 0.250044 O\n0.674484 0.933326 0.749754 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sm",
"density": 5.823822790859657,
"density_atomic": 0.06708075519974703,
"volume": 2146.6663511943148,
"volume_molar": 8.97744925808872,
"formula_full": "La28 Sm4 Mn32 O80",
"formula_reduced": "La7SmMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1267.79200261,
"energy_per_atom": -8.804111129236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1159.45600261,
"band_gap": 0.0363999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.0160936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.909000Z",
"spacegroup": 1
},
{
"id": "mp-698262",
"created_at": "2022-09-04T14:39:28.135961Z",
"structure_string": "V4 H64 C16 N12 O48\n1.0\n8.043920 0.000000 0.000000\n0.000000 11.343260 0.000000\n0.000000 0.000000 15.918564\nV H C N O\n4 64 16 12 48\ndirect\n0.535550 0.040310 0.242914 V\n0.035550 0.459690 0.757086 V\n0.464450 0.540310 0.257086 V\n0.964450 0.959690 0.742914 V\n0.489318 0.078351 0.012105 H\n0.989318 0.421649 0.987895 H\n0.510682 0.578351 0.487895 H\n0.010682 0.921649 0.512105 H\n0.403977 0.108180 0.925018 H\n0.903977 0.391820 0.074982 H\n0.596023 0.608180 0.574982 H\n0.096023 0.891820 0.425018 H\n0.159312 0.959277 0.165514 H\n0.659312 0.540723 0.834486 H\n0.840688 0.459277 0.334486 H\n0.340688 0.040723 0.665514 H\n0.962035 0.966714 0.170205 H\n0.462035 0.533286 0.829795 H\n0.037965 0.466714 0.329795 H\n0.537965 0.033286 0.670205 H\n0.962282 0.095378 0.421561 H\n0.462282 0.404622 0.578439 H\n0.037718 0.595378 0.078439 H\n0.537718 0.904622 0.921561 H\n0.025681 0.236430 0.404715 H\n0.525681 0.263570 0.595285 H\n0.974319 0.736430 0.095285 H\n0.474319 0.763570 0.904715 H\n0.833358 0.208339 0.445031 H\n0.333358 0.291661 0.554969 H\n0.166642 0.708339 0.054969 H\n0.666642 0.791661 0.945031 H\n0.867885 0.176711 0.344844 H\n0.367885 0.323289 0.655156 H\n0.132115 0.676711 0.155156 H\n0.632115 0.823289 0.844844 H\n0.099064 0.284438 0.160297 H\n0.599064 0.215562 0.839703 H\n0.900936 0.784438 0.339703 H\n0.400936 0.715562 0.660297 H\n0.274101 0.204276 0.170153 H\n0.774101 0.295724 0.829847 H\n0.725899 0.704276 0.329847 H\n0.225899 0.795724 0.670153 H\n0.287221 0.346065 0.139490 H\n0.787221 0.153935 0.860510 H\n0.712779 0.846065 0.360510 H\n0.212779 0.653935 0.639490 H\n0.204183 0.246367 0.071709 H\n0.704183 0.253633 0.928291 H\n0.795817 0.746367 0.428291 H\n0.295817 0.753633 0.571709 H\n0.256194 0.022098 0.469572 H\n0.756194 0.477902 0.530428 H\n0.743806 0.522098 0.030428 H\n0.243806 0.977902 0.969572 H\n0.429047 0.051724 0.525011 H\n0.929047 0.448275 0.474989 H\n0.570953 0.551724 0.974989 H\n0.070953 0.948276 0.025011 H\n0.443674 0.022443 0.418890 H\n0.943674 0.477557 0.581110 H\n0.556326 0.522443 0.081110 H\n0.056326 0.977557 0.918890 H\n0.356298 0.150463 0.451315 H\n0.856298 0.349537 0.548685 H\n0.643702 0.650463 0.048685 H\n0.143702 0.849537 0.951315 H\n0.768912 0.223963 0.189495 C\n0.268912 0.276037 0.810505 C\n0.231088 0.723963 0.310505 C\n0.731088 0.776037 0.689495 C\n0.672344 0.203873 0.106484 C\n0.172344 0.296127 0.893516 C\n0.327656 0.703873 0.393516 C\n0.827656 0.796127 0.606484 C\n0.483634 0.851558 0.124407 C\n0.983634 0.648442 0.875593 C\n0.516366 0.351558 0.375593 C\n0.016366 0.148442 0.624407 C\n0.676007 0.858658 0.129899 C\n0.176007 0.641342 0.870101 C\n0.323993 0.358658 0.370101 C\n0.823993 0.141342 0.629899 C\n0.923317 0.179620 0.403701 N\n0.423317 0.320380 0.596299 N\n0.076683 0.679620 0.096299 N\n0.576683 0.820380 0.903701 N\n0.215871 0.269727 0.134704 N\n0.715871 0.230273 0.865296 N\n0.784129 0.769727 0.365296 N\n0.284129 0.730273 0.634704 N\n0.372586 0.062182 0.466437 N\n0.872586 0.437818 0.533563 N\n0.627414 0.562182 0.033563 N\n0.127414 0.937818 0.966437 N\n0.568694 0.974657 0.336477 O\n0.068694 0.525343 0.663523 O\n0.431306 0.474657 0.163523 O\n0.931306 0.025343 0.836477 O\n0.722207 0.157970 0.252163 O\n0.222207 0.342030 0.747837 O\n0.277793 0.657970 0.247837 O\n0.777793 0.842030 0.752163 O\n0.561948 0.122161 0.111149 O\n0.061948 0.377839 0.888851 O\n0.438052 0.622161 0.388851 O\n0.938052 0.877839 0.611149 O\n0.882906 0.297227 0.193563 O\n0.382906 0.202773 0.806437 O\n0.117094 0.797227 0.306437 O\n0.617094 0.702773 0.693563 O\n0.708789 0.265296 0.044233 O\n0.208789 0.234704 0.955767 O\n0.291211 0.765296 0.455767 O\n0.791211 0.734704 0.544233 O\n0.371291 0.126231 0.258729 O\n0.871291 0.373769 0.741271 O\n0.628709 0.626231 0.241271 O\n0.128709 0.873769 0.758729 O\n0.406170 0.922645 0.176044 O\n0.906170 0.577355 0.823956 O\n0.593830 0.422645 0.323956 O\n0.093830 0.077355 0.676044 O\n0.729884 0.931959 0.184574 O\n0.229884 0.568041 0.815426 O\n0.270116 0.431959 0.315426 O\n0.770116 0.068041 0.684574 O\n0.415689 0.783893 0.074710 O\n0.915689 0.716107 0.925290 O\n0.584311 0.283893 0.425290 O\n0.084311 0.216107 0.574710 O\n0.761673 0.795049 0.082271 O\n0.261673 0.704951 0.917729 O\n0.238327 0.295049 0.417729 O\n0.738327 0.204951 0.582271 O\n0.452434 0.042957 0.957814 O\n0.952434 0.457043 0.042186 O\n0.547566 0.542957 0.542186 O\n0.047566 0.957043 0.457814 O\n0.060163 0.990435 0.137319 O\n0.560163 0.509565 0.862681 O\n0.939837 0.490435 0.362681 O\n0.439837 0.009565 0.637319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-V",
"density": 1.5965391579385524,
"density_atomic": 0.09914092687637371,
"volume": 1452.477846808558,
"volume_molar": 6.074323641849205,
"formula_full": "V4 H64 C16 N12 O48",
"formula_reduced": "VH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -912.09423886,
"energy_per_atom": -6.333987769861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.98623886,
"band_gap": 3.0852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.679000Z",
"spacegroup": 19
},
{
"id": "mp-1099956",
"created_at": "2022-09-04T14:43:21.966915Z",
"structure_string": "K4 Na28 V24 Mo8 O80\n1.0\n-0.007780 0.050449 11.108564\n11.444802 -0.002614 -0.007996\n-5.722316 14.596266 -5.480421\nK Na V Mo O\n4 28 24 8 80\ndirect\n0.306852 0.068892 0.118412 K\n0.807029 0.074574 0.119820 K\n0.055793 0.799849 0.119511 K\n0.556603 0.797893 0.119387 K\n0.300794 0.072755 0.606881 Na\n0.306007 0.568345 0.110317 Na\n0.301551 0.568958 0.605460 Na\n0.806460 0.067927 0.605708 Na\n0.804058 0.568861 0.111277 Na\n0.804436 0.566920 0.604774 Na\n0.198676 0.436171 0.397410 Na\n0.195706 0.426993 0.886841 Na\n0.196908 0.936523 0.398371 Na\n0.193705 0.926497 0.886509 Na\n0.702604 0.434707 0.398041 Na\n0.693545 0.425414 0.886736 Na\n0.703208 0.929678 0.398133 Na\n0.692359 0.930747 0.887000 Na\n0.050851 0.291369 0.110776 Na\n0.052254 0.287343 0.604575 Na\n0.052996 0.785543 0.605353 Na\n0.559921 0.289639 0.109415 Na\n0.549893 0.289684 0.605785 Na\n0.555310 0.785120 0.606065 Na\n0.447534 0.214897 0.397724 Na\n0.450207 0.207888 0.888494 Na\n0.452151 0.709156 0.397548 Na\n0.441916 0.710013 0.886595 Na\n0.950150 0.216326 0.398462 Na\n0.939450 0.206728 0.885951 Na\n0.950015 0.711024 0.397333 Na\n0.940604 0.710485 0.885450 Na\n0.003329 0.995769 0.501488 V\n0.000837 0.494347 0.500678 V\n0.503202 0.496558 0.500415 V\n0.255270 0.252334 0.500892 V\n0.254857 0.751728 0.500167 V\n0.751981 0.248334 0.996792 V\n0.756035 0.252360 0.501266 V\n0.756038 0.748636 0.500377 V\n0.113056 0.097147 0.258149 V\n0.102383 0.086900 0.747341 V\n0.104483 0.587034 0.253272 V\n0.100871 0.584072 0.745313 V\n0.613444 0.096686 0.258151 V\n0.603272 0.088749 0.749751 V\n0.605640 0.585300 0.253615 V\n0.601446 0.585233 0.746397 V\n0.354494 0.416440 0.253239 V\n0.351984 0.410496 0.747578 V\n0.362406 0.911410 0.257378 V\n0.351489 0.911422 0.745704 V\n0.855245 0.416803 0.252426 V\n0.851519 0.409739 0.747771 V\n0.862795 0.911702 0.258087 V\n0.850523 0.910639 0.744722 V\n0.998878 0.000695 0.994922 Mo\n0.001911 0.495248 0.997316 Mo\n0.503255 0.999954 0.995013 Mo\n0.508642 0.001276 0.501077 Mo\n0.506137 0.495246 0.997291 Mo\n0.254351 0.248933 0.996989 Mo\n0.250871 0.746490 0.994831 Mo\n0.750901 0.747341 0.995221 Mo\n0.131972 0.136258 0.490343 O\n0.117588 0.117503 0.980484 O\n0.137326 0.633342 0.488095 O\n0.117507 0.609709 0.984294 O\n0.629043 0.120614 0.488947 O\n0.621319 0.120412 0.980262 O\n0.638571 0.626477 0.488805 O\n0.621181 0.611825 0.980117 O\n0.138597 0.383297 0.014473 O\n0.131045 0.393005 0.510999 O\n0.126723 0.874199 0.004177 O\n0.134045 0.891328 0.512856 O\n0.644518 0.373785 0.008275 O\n0.625644 0.389088 0.510711 O\n0.631175 0.878247 0.006758 O\n0.641990 0.881847 0.518867 O\n0.372141 0.117263 0.485281 O\n0.368987 0.114072 0.978484 O\n0.387069 0.612170 0.489738 O\n0.367239 0.610031 0.980472 O\n0.885784 0.105039 0.490266 O\n0.868567 0.130191 0.986036 O\n0.887244 0.610458 0.488627 O\n0.869218 0.612289 0.979688 O\n0.390440 0.379259 0.013056 O\n0.379622 0.378292 0.513448 O\n0.380585 0.877214 0.006766 O\n0.380408 0.873756 0.510965 O\n0.888238 0.383316 0.007762 O\n0.887426 0.381125 0.514866 O\n0.878617 0.882142 0.005658 O\n0.884214 0.870112 0.511183 O\n0.074298 0.098795 0.143911 O\n0.081774 0.099962 0.641037 O\n0.077435 0.587937 0.140347 O\n0.082442 0.600657 0.640616 O\n0.575198 0.099506 0.144370 O\n0.581899 0.107481 0.645071 O\n0.586161 0.588338 0.142846 O\n0.581947 0.598663 0.640483 O\n0.439417 0.399590 0.357965 O\n0.438468 0.392005 0.853346 O\n0.448535 0.886633 0.358464 O\n0.438668 0.894451 0.851273 O\n0.940891 0.398436 0.356488 O\n0.939530 0.394581 0.855693 O\n0.946073 0.891949 0.361609 O\n0.935258 0.897167 0.852201 O\n0.332878 0.301764 0.143051 O\n0.331811 0.292318 0.641299 O\n0.322543 0.794830 0.143984 O\n0.332337 0.791148 0.639686 O\n0.832184 0.306645 0.140509 O\n0.831827 0.290232 0.642511 O\n0.823925 0.795305 0.144073 O\n0.834779 0.788242 0.640920 O\n0.194661 0.221136 0.360815 O\n0.188087 0.210496 0.853422 O\n0.192375 0.709539 0.356681 O\n0.187251 0.706057 0.851447 O\n0.697298 0.219298 0.361347 O\n0.691585 0.209009 0.856261 O\n0.692697 0.707029 0.358055 O\n0.688591 0.708361 0.852034 O\n0.455632 0.054494 0.266256 O\n0.434386 0.056129 0.747655 O\n0.436717 0.561075 0.253817 O\n0.434698 0.554830 0.748311 O\n0.955435 0.054701 0.266452 O\n0.934524 0.055368 0.747126 O\n0.936938 0.563413 0.254680 O\n0.934267 0.553237 0.748003 O\n0.185723 0.443656 0.253805 O\n0.184077 0.441358 0.747182 O\n0.205492 0.962412 0.266683 O\n0.184591 0.943277 0.747513 O\n0.686672 0.441549 0.253893 O\n0.684603 0.442156 0.748039 O\n0.705720 0.961423 0.266696 O\n0.684573 0.943759 0.747569 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.6362420610415085,
"density_atomic": 0.0774734910126536,
"volume": 1858.7002872567177,
"volume_molar": 7.773163028133602,
"formula_full": "K4 Na28 V24 Mo8 O80",
"formula_reduced": "KNa7V6(MoO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1056.63820391,
"energy_per_atom": -7.337765304930555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.26220391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.8480856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.257000Z",
"spacegroup": 1
},
{
"id": "mp-1099861",
"created_at": "2022-09-04T14:40:39.013432Z",
"structure_string": "La28 Sm4 Mn20 Fe12 O80\n1.0\n0.004062 -0.005156 11.175197\n11.867099 0.002105 0.002710\n-5.933492 15.874928 -5.596476\nLa Sm Mn Fe O\n28 4 20 12 80\ndirect\n0.299731 0.065928 0.110601 La\n0.305918 0.063641 0.609007 La\n0.299164 0.566091 0.610601 La\n0.799290 0.065043 0.610559 La\n0.801111 0.567981 0.109413 La\n0.802784 0.564868 0.609444 La\n0.191243 0.435381 0.390105 La\n0.190444 0.434647 0.891683 La\n0.191734 0.933229 0.387297 La\n0.193510 0.935443 0.890732 La\n0.695450 0.435282 0.389367 La\n0.686124 0.933857 0.389894 La\n0.692610 0.933056 0.890030 La\n0.047200 0.294309 0.110605 La\n0.052383 0.294361 0.611211 La\n0.052331 0.794292 0.610125 La\n0.554477 0.292658 0.109934 La\n0.553943 0.296114 0.612001 La\n0.547422 0.794787 0.111123 La\n0.550262 0.791149 0.608400 La\n0.443313 0.209423 0.389574 La\n0.446749 0.206592 0.890111 La\n0.437224 0.704650 0.387386 La\n0.443505 0.704250 0.890357 La\n0.939787 0.203809 0.388146 La\n0.935838 0.206687 0.889991 La\n0.940630 0.704980 0.389437 La\n0.943363 0.705035 0.890590 La\n0.295608 0.567124 0.108184 Sm\n0.799372 0.064972 0.107965 Sm\n0.689796 0.434728 0.892355 Sm\n0.049484 0.793211 0.108802 Sm\n0.003658 0.998612 0.499732 Mn\n0.254603 0.251859 0.001310 Mn\n0.254917 0.249864 0.499546 Mn\n0.753812 0.250248 0.500261 Mn\n0.105493 0.095981 0.247961 Mn\n0.109799 0.098702 0.750989 Mn\n0.108480 0.598005 0.247911 Mn\n0.109369 0.597094 0.750918 Mn\n0.610332 0.096400 0.248744 Mn\n0.609669 0.097120 0.750445 Mn\n0.604689 0.597646 0.248163 Mn\n0.609864 0.596602 0.751037 Mn\n0.357717 0.403986 0.248278 Mn\n0.361279 0.401996 0.750626 Mn\n0.355218 0.901919 0.247869 Mn\n0.360252 0.902366 0.750920 Mn\n0.858890 0.401822 0.248909 Mn\n0.857461 0.403218 0.752035 Mn\n0.858716 0.902356 0.247891 Mn\n0.858591 0.901629 0.750267 Mn\n0.005272 0.999615 0.001161 Fe\n0.003919 0.502422 0.001525 Fe\n0.005104 0.499660 0.499973 Fe\n0.506989 0.998998 0.000834 Fe\n0.503369 0.999488 0.499185 Fe\n0.504962 0.500525 0.000808 Fe\n0.504725 0.502032 0.500262 Fe\n0.255034 0.750444 0.001185 Fe\n0.254683 0.749584 0.500071 Fe\n0.754846 0.249810 0.000583 Fe\n0.756118 0.750608 0.001130 Fe\n0.752853 0.749325 0.499281 Fe\n0.113426 0.116617 0.475166 O\n0.112170 0.117176 0.977499 O\n0.114031 0.616593 0.477897 O\n0.115437 0.619133 0.981928 O\n0.611462 0.119274 0.478467 O\n0.617778 0.115938 0.979671 O\n0.614596 0.618050 0.477707 O\n0.615131 0.613783 0.974807 O\n0.137324 0.387156 0.026159 O\n0.136154 0.382824 0.522370 O\n0.137533 0.880750 0.025654 O\n0.139492 0.880615 0.522801 O\n0.634864 0.380851 0.019232 O\n0.637618 0.384129 0.522940 O\n0.641815 0.883512 0.024967 O\n0.635920 0.885052 0.521617 O\n0.365344 0.107731 0.476590 O\n0.367566 0.109819 0.977135 O\n0.362566 0.612092 0.476430 O\n0.364852 0.610708 0.979561 O\n0.861635 0.106943 0.476187 O\n0.864321 0.110393 0.980164 O\n0.865287 0.609050 0.477462 O\n0.861828 0.609781 0.975044 O\n0.388284 0.397410 0.027992 O\n0.388667 0.394068 0.522446 O\n0.387993 0.889940 0.021675 O\n0.387276 0.888558 0.521487 O\n0.882343 0.390257 0.018556 O\n0.889882 0.389396 0.522440 O\n0.891243 0.893842 0.028677 O\n0.885560 0.885814 0.522398 O\n0.099213 0.120083 0.139825 O\n0.099016 0.116923 0.639641 O\n0.101142 0.620324 0.138900 O\n0.095939 0.616971 0.640191 O\n0.606369 0.115555 0.139553 O\n0.596239 0.117463 0.639682 O\n0.602545 0.619095 0.139713 O\n0.597865 0.615348 0.639872 O\n0.458649 0.387700 0.360565 O\n0.465902 0.383575 0.860431 O\n0.452710 0.882573 0.359083 O\n0.459078 0.881257 0.861146 O\n0.955436 0.382298 0.360141 O\n0.959914 0.383391 0.861726 O\n0.959808 0.880764 0.358310 O\n0.956740 0.883154 0.861722 O\n0.352582 0.269725 0.140869 O\n0.350870 0.272152 0.639491 O\n0.348916 0.769905 0.139480 O\n0.346265 0.772122 0.639814 O\n0.845007 0.270034 0.138460 O\n0.847383 0.272835 0.641104 O\n0.857830 0.771347 0.139769 O\n0.845687 0.772195 0.639169 O\n0.208748 0.226460 0.358692 O\n0.212607 0.229619 0.860950 O\n0.207334 0.727347 0.359441 O\n0.206122 0.727374 0.862058 O\n0.707820 0.228072 0.359457 O\n0.705365 0.229366 0.861113 O\n0.704183 0.726646 0.359896 O\n0.708272 0.728458 0.861104 O\n0.419610 0.071559 0.250152 O\n0.419539 0.071509 0.750168 O\n0.410979 0.572856 0.243961 O\n0.418129 0.572076 0.750270 O\n0.912648 0.072432 0.244953 O\n0.918194 0.072451 0.750870 O\n0.918826 0.570836 0.248980 O\n0.918321 0.570928 0.750354 O\n0.167300 0.428422 0.249796 O\n0.170485 0.427873 0.750939 O\n0.162343 0.923937 0.244046 O\n0.169327 0.928740 0.751022 O\n0.668464 0.429329 0.249421 O\n0.668106 0.427616 0.755741 O\n0.668664 0.927206 0.250454 O\n0.667635 0.927329 0.749539 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.947444740747042,
"density_atomic": 0.0684057881902854,
"volume": 2105.0850199903125,
"volume_molar": 8.803554376492414,
"formula_full": "La28 Sm4 Mn20 Fe12 O80",
"formula_reduced": "La7SmMn5Fe3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1248.77633638,
"energy_per_atom": -8.672057891527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.38433638,
"band_gap": 0.4192,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 147.9297057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.877000Z",
"spacegroup": 1
},
{
"id": "mp-1076892",
"created_at": "2022-09-04T14:43:24.211510Z",
"structure_string": "Ba4 Sr28 Fe28 Co4 O80\n1.0\n0.008408 0.005719 11.146960\n11.525927 -0.020449 0.008736\n-5.795119 16.020510 -5.570250\nBa Sr Fe Co O\n4 28 28 4 80\ndirect\n0.309851 0.061376 0.113726 Ba\n0.305380 0.562662 0.113697 Ba\n0.810502 0.061330 0.114003 Ba\n0.054742 0.804600 0.113197 Ba\n0.305459 0.064954 0.609293 Sr\n0.305545 0.563671 0.609569 Sr\n0.805755 0.065290 0.608920 Sr\n0.807046 0.563717 0.108333 Sr\n0.805853 0.563766 0.609026 Sr\n0.197704 0.438800 0.391539 Sr\n0.190070 0.435218 0.889527 Sr\n0.197365 0.935026 0.393137 Sr\n0.196689 0.936920 0.889239 Sr\n0.696455 0.437046 0.390676 Sr\n0.698200 0.433774 0.888995 Sr\n0.697591 0.934828 0.392271 Sr\n0.696205 0.938043 0.889196 Sr\n0.056905 0.295504 0.107385 Sr\n0.056046 0.294692 0.609859 Sr\n0.055575 0.795959 0.609525 Sr\n0.554560 0.293131 0.107118 Sr\n0.555874 0.294233 0.609429 Sr\n0.560685 0.793146 0.108882 Sr\n0.556313 0.795859 0.609294 Sr\n0.447532 0.207055 0.395237 Sr\n0.447845 0.202370 0.889163 Sr\n0.447427 0.703592 0.393541 Sr\n0.447547 0.703856 0.889225 Sr\n0.948705 0.207634 0.394100 Sr\n0.944672 0.206895 0.888545 Sr\n0.947534 0.703132 0.392688 Sr\n0.944741 0.706493 0.888102 Sr\n0.003039 0.998789 0.499179 Fe\n0.004764 0.500714 0.501702 Fe\n0.503996 0.998906 0.499474 Fe\n0.500038 0.495305 0.992581 Fe\n0.504565 0.500238 0.501727 Fe\n0.249748 0.245483 0.993131 Fe\n0.253555 0.250452 0.499914 Fe\n0.249804 0.747193 0.990637 Fe\n0.254818 0.751091 0.502324 Fe\n0.753849 0.249242 0.998588 Fe\n0.754048 0.249984 0.499606 Fe\n0.754711 0.750576 0.501320 Fe\n0.116393 0.098160 0.260844 Fe\n0.107006 0.089298 0.748534 Fe\n0.104825 0.589819 0.252342 Fe\n0.107229 0.589113 0.748733 Fe\n0.615343 0.094417 0.257298 Fe\n0.606927 0.089705 0.748467 Fe\n0.613959 0.590540 0.252839 Fe\n0.605600 0.588325 0.747428 Fe\n0.359571 0.409262 0.252529 Fe\n0.356861 0.408658 0.749259 Fe\n0.368147 0.912151 0.256396 Fe\n0.357094 0.908400 0.747188 Fe\n0.857881 0.410520 0.249680 Fe\n0.855953 0.409209 0.746818 Fe\n0.859430 0.907508 0.256577 Fe\n0.856156 0.909137 0.745654 Fe\n0.997995 0.996123 0.987332 Co\n0.999986 0.499076 0.996115 Co\n0.498983 0.995376 0.989983 Co\n0.747148 0.742979 0.986771 Co\n0.124447 0.122640 0.493289 O\n0.118998 0.120143 0.988164 O\n0.124338 0.622169 0.493196 O\n0.120727 0.623038 0.987773 O\n0.624879 0.122345 0.492793 O\n0.625539 0.124251 0.989432 O\n0.624489 0.621563 0.492232 O\n0.619821 0.614332 0.988656 O\n0.127471 0.371065 0.001469 O\n0.132264 0.380087 0.510295 O\n0.127192 0.874957 0.998308 O\n0.133020 0.877713 0.509958 O\n0.629768 0.377844 0.005049 O\n0.632920 0.378804 0.509172 O\n0.637349 0.861504 0.003152 O\n0.633476 0.877388 0.509643 O\n0.374672 0.119389 0.493408 O\n0.369987 0.123200 0.987937 O\n0.374464 0.619738 0.493002 O\n0.373136 0.616504 0.988911 O\n0.875439 0.119932 0.493560 O\n0.876285 0.120852 0.988341 O\n0.875274 0.618980 0.493021 O\n0.863295 0.625066 0.988237 O\n0.380804 0.377900 0.001689 O\n0.384250 0.383091 0.511984 O\n0.381708 0.870583 0.002705 O\n0.382413 0.880287 0.509358 O\n0.877538 0.379816 0.003265 O\n0.884223 0.382891 0.510041 O\n0.880530 0.882172 0.998025 O\n0.883350 0.880844 0.510441 O\n0.087381 0.113010 0.156604 O\n0.082712 0.095684 0.640536 O\n0.073153 0.593246 0.144244 O\n0.082462 0.596093 0.640574 O\n0.585866 0.107129 0.151910 O\n0.582059 0.095054 0.639961 O\n0.584447 0.596591 0.144563 O\n0.581256 0.595392 0.639276 O\n0.439704 0.402829 0.361790 O\n0.441353 0.402716 0.857415 O\n0.447408 0.902081 0.364804 O\n0.442649 0.898833 0.853142 O\n0.942257 0.404699 0.358986 O\n0.937657 0.399393 0.852254 O\n0.941735 0.904045 0.366590 O\n0.943083 0.896717 0.849731 O\n0.331704 0.306919 0.140266 O\n0.330951 0.295076 0.640459 O\n0.338032 0.808174 0.144940 O\n0.330130 0.794208 0.637860 O\n0.831654 0.305255 0.137634 O\n0.830262 0.295470 0.637752 O\n0.829199 0.795734 0.148900 O\n0.828847 0.793858 0.636653 O\n0.196388 0.213356 0.369809 O\n0.189836 0.202829 0.857494 O\n0.191125 0.704154 0.361852 O\n0.192500 0.702278 0.857569 O\n0.700466 0.209026 0.366681 O\n0.688405 0.203097 0.857393 O\n0.697908 0.704476 0.362945 O\n0.689119 0.704120 0.855010 O\n0.448900 0.064113 0.263080 O\n0.434398 0.059299 0.747835 O\n0.447299 0.559372 0.260154 O\n0.434190 0.558395 0.748341 O\n0.948546 0.055409 0.261937 O\n0.934225 0.060496 0.747422 O\n0.932051 0.563543 0.252619 O\n0.935109 0.560128 0.748032 O\n0.186776 0.440781 0.251342 O\n0.184675 0.438886 0.749498 O\n0.201639 0.952126 0.261397 O\n0.185279 0.938944 0.748506 O\n0.686090 0.436714 0.250365 O\n0.683497 0.439074 0.748170 O\n0.687035 0.940312 0.253364 O\n0.684724 0.939458 0.748429 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Fe",
"Co",
"O"
],
"chemical_system": "Ba-Co-Fe-O-Sr",
"density": 4.908956479135081,
"density_atomic": 0.06999310309519854,
"volume": 2057.345561664036,
"volume_molar": 8.603905947432002,
"formula_full": "Ba4 Sr28 Fe28 Co4 O80",
"formula_reduced": "BaSr7Fe7CoO20",
"formula_anonymous": "ABC7D7E20",
"energy": -952.27211873,
"energy_per_atom": -6.613000824513889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -827.59211873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2338946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.905000Z",
"spacegroup": 1
},
{
"id": "mp-683952",
"created_at": "2022-09-04T14:40:40.052889Z",
"structure_string": "Si48 O96\n1.0\n13.083924 0.000000 0.000000\n0.000000 13.083924 0.000000\n0.000000 0.000000 13.083924\nSi O\n48 96\ndirect\n0.114998 0.638207 0.375030 Si\n0.624970 0.114998 0.361793 Si\n0.124970 0.138207 0.614998 Si\n0.138207 0.614998 0.875030 Si\n0.861793 0.614998 0.875030 Si\n0.861793 0.385002 0.124970 Si\n0.614998 0.875030 0.861793 Si\n0.375030 0.114998 0.638207 Si\n0.385002 0.875030 0.138207 Si\n0.361793 0.375030 0.885002 Si\n0.138207 0.385002 0.124970 Si\n0.885002 0.361793 0.375030 Si\n0.861793 0.614998 0.124970 Si\n0.124970 0.861793 0.614998 Si\n0.885002 0.638207 0.624970 Si\n0.624970 0.885002 0.361793 Si\n0.614998 0.124970 0.138207 Si\n0.875030 0.138207 0.385002 Si\n0.624970 0.114998 0.638207 Si\n0.375030 0.885002 0.638207 Si\n0.875030 0.861793 0.614998 Si\n0.138207 0.385002 0.875030 Si\n0.138207 0.614998 0.124970 Si\n0.638207 0.624970 0.885002 Si\n0.385002 0.124970 0.861793 Si\n0.375030 0.114998 0.361793 Si\n0.885002 0.638207 0.375030 Si\n0.885002 0.361793 0.624970 Si\n0.361793 0.624970 0.114998 Si\n0.875030 0.861793 0.385002 Si\n0.624970 0.885002 0.638207 Si\n0.361793 0.624970 0.885002 Si\n0.375030 0.885002 0.361793 Si\n0.861793 0.385002 0.875030 Si\n0.361793 0.375030 0.114998 Si\n0.114998 0.638207 0.624970 Si\n0.638207 0.375030 0.114998 Si\n0.385002 0.124970 0.138207 Si\n0.614998 0.875030 0.138207 Si\n0.114998 0.361793 0.375030 Si\n0.385002 0.875030 0.861793 Si\n0.638207 0.375030 0.885002 Si\n0.114998 0.361793 0.624970 Si\n0.614998 0.124970 0.861793 Si\n0.124970 0.861793 0.385002 Si\n0.124970 0.138207 0.385002 Si\n0.638207 0.624970 0.114998 Si\n0.875030 0.138207 0.614998 Si\n0.250000 0.102152 0.397848 O\n0.397848 0.750000 0.897848 O\n0.602152 0.250000 0.102152 O\n0.250000 0.102152 0.602152 O\n0.410130 0.000000 0.623739 O\n0.845023 0.250000 0.345023 O\n0.250000 0.897848 0.602152 O\n0.750000 0.654977 0.154977 O\n0.831125 0.383371 0.500000 O\n0.897848 0.602152 0.750000 O\n0.116629 0.668875 0.000000 O\n0.154977 0.250000 0.345023 O\n0.616629 0.500000 0.168875 O\n0.168875 0.383371 0.500000 O\n0.750000 0.897848 0.602152 O\n0.102152 0.602152 0.250000 O\n0.910130 0.876261 0.500000 O\n0.250000 0.345023 0.845023 O\n0.397848 0.250000 0.102152 O\n0.668875 0.000000 0.883371 O\n0.876261 0.500000 0.089870 O\n0.750000 0.102152 0.602152 O\n0.116629 0.331125 0.000000 O\n0.102152 0.602152 0.750000 O\n0.331125 0.000000 0.883371 O\n0.376261 0.410130 0.000000 O\n0.845023 0.750000 0.345023 O\n0.376261 0.589870 0.000000 O\n0.602152 0.250000 0.897848 O\n0.845023 0.750000 0.654977 O\n0.876261 0.500000 0.910130 O\n0.102152 0.397848 0.750000 O\n0.000000 0.623739 0.589870 O\n0.750000 0.897848 0.397848 O\n0.750000 0.102152 0.397848 O\n0.897848 0.397848 0.750000 O\n0.000000 0.116629 0.668875 O\n0.897848 0.602152 0.250000 O\n0.831125 0.616629 0.500000 O\n0.883371 0.668875 0.000000 O\n0.750000 0.345023 0.845023 O\n0.750000 0.654977 0.845023 O\n0.000000 0.376261 0.410130 O\n0.000000 0.883371 0.331125 O\n0.250000 0.654977 0.845023 O\n0.154977 0.250000 0.654977 O\n0.168875 0.616629 0.500000 O\n0.589870 0.000000 0.623739 O\n0.345023 0.845023 0.750000 O\n0.616629 0.500000 0.831125 O\n0.500000 0.168875 0.383371 O\n0.000000 0.116629 0.331125 O\n0.250000 0.345023 0.154977 O\n0.154977 0.750000 0.654977 O\n0.000000 0.623739 0.410130 O\n0.500000 0.089870 0.123739 O\n0.750000 0.345023 0.154977 O\n0.500000 0.910130 0.876261 O\n0.500000 0.831125 0.616629 O\n0.123739 0.500000 0.910130 O\n0.654977 0.845023 0.750000 O\n0.883371 0.331125 0.000000 O\n0.397848 0.250000 0.897848 O\n0.000000 0.376261 0.589870 O\n0.154977 0.750000 0.345023 O\n0.623739 0.589870 0.000000 O\n0.623739 0.410130 0.000000 O\n0.500000 0.089870 0.876261 O\n0.602152 0.750000 0.897848 O\n0.500000 0.168875 0.616629 O\n0.089870 0.123739 0.500000 O\n0.654977 0.154977 0.250000 O\n0.123739 0.500000 0.089870 O\n0.500000 0.910130 0.123739 O\n0.845023 0.250000 0.654977 O\n0.383371 0.500000 0.168875 O\n0.089870 0.876261 0.500000 O\n0.668875 0.000000 0.116629 O\n0.383371 0.500000 0.831125 O\n0.654977 0.154977 0.750000 O\n0.410130 0.000000 0.376261 O\n0.897848 0.397848 0.250000 O\n0.102152 0.397848 0.250000 O\n0.500000 0.831125 0.383371 O\n0.250000 0.654977 0.154977 O\n0.589870 0.000000 0.376261 O\n0.331125 0.000000 0.116629 O\n0.602152 0.750000 0.102152 O\n0.250000 0.897848 0.397848 O\n0.000000 0.883371 0.668875 O\n0.345023 0.845023 0.250000 O\n0.910130 0.123739 0.500000 O\n0.654977 0.845023 0.250000 O\n0.397848 0.750000 0.102152 O\n0.345023 0.154977 0.250000 O\n0.345023 0.154977 0.750000 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.1381457308152387,
"density_atomic": 0.06429074430830774,
"volume": 2239.824745369951,
"volume_molar": 9.36704159329792,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1101.35212714,
"energy_per_atom": -7.648278660694444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.40012714,
"band_gap": 1.3132,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.885000Z",
"spacegroup": 223
}
]
}