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{
"id": "mp-1077704",
"created_at": "2022-09-04T14:44:23.536334Z",
"structure_string": "K20 Na12 Ta12 Nb20 O80\n1.0\n-0.027542 0.004242 11.498810\n11.512651 -0.024677 -0.026904\n-5.775876 15.842554 -5.729655\nK Na Ta Nb O\n20 12 12 20 80\ndirect\n0.306471 0.057654 0.122957 K\n0.308506 0.557003 0.120667 K\n0.797792 0.060935 0.111922 K\n0.809982 0.560410 0.123047 K\n0.813275 0.570842 0.625760 K\n0.200342 0.938747 0.386977 K\n0.190161 0.927120 0.876709 K\n0.693676 0.445261 0.384463 K\n0.683466 0.427106 0.877835 K\n0.693948 0.938856 0.378437 K\n0.687485 0.920589 0.873900 K\n0.055875 0.306559 0.122461 K\n0.062475 0.800347 0.116861 K\n0.556638 0.312099 0.120804 K\n0.561713 0.810409 0.123157 K\n0.436666 0.186486 0.380025 K\n0.444942 0.689384 0.383906 K\n0.443935 0.703674 0.889630 K\n0.942994 0.690933 0.381346 K\n0.933351 0.690666 0.872927 K\n0.297008 0.077621 0.605143 Na\n0.302369 0.566472 0.602274 Na\n0.801060 0.063819 0.598886 Na\n0.200356 0.441859 0.391268 Na\n0.196101 0.427616 0.894290 Na\n0.050113 0.281335 0.605995 Na\n0.057656 0.793739 0.609691 Na\n0.549935 0.292865 0.605543 Na\n0.557704 0.792134 0.610019 Na\n0.440864 0.211167 0.895263 Na\n0.951562 0.211142 0.401350 Na\n0.945989 0.211154 0.898706 Na\n0.998488 0.997111 0.999694 Ta\n0.998205 0.496186 0.998654 Ta\n0.497994 0.000081 0.999519 Ta\n0.505097 0.001874 0.504864 Ta\n0.497191 0.499201 0.998476 Ta\n0.505399 0.501187 0.504096 Ta\n0.247236 0.246583 0.998868 Ta\n0.248016 0.745241 0.997521 Ta\n0.255884 0.752844 0.504495 Ta\n0.745823 0.246359 0.997816 Ta\n0.754807 0.250265 0.501666 Ta\n0.749881 0.747219 0.000497 Ta\n0.003650 0.000609 0.501913 Nb\n0.006947 0.502769 0.505532 Nb\n0.252326 0.254624 0.503430 Nb\n0.758497 0.753015 0.504418 Nb\n0.107541 0.098127 0.254260 Nb\n0.085067 0.089103 0.747215 Nb\n0.124416 0.610674 0.253165 Nb\n0.143194 0.564074 0.749645 Nb\n0.622645 0.113460 0.251600 Nb\n0.582040 0.085540 0.746463 Nb\n0.621568 0.614715 0.252454 Nb\n0.589931 0.579619 0.746602 Nb\n0.372310 0.385567 0.253177 Nb\n0.346404 0.423920 0.747604 Nb\n0.371456 0.881287 0.251173 Nb\n0.371612 0.927777 0.745741 Nb\n0.869179 0.384307 0.253868 Nb\n0.867579 0.386340 0.747538 Nb\n0.895709 0.921054 0.253398 Nb\n0.875066 0.938141 0.748454 Nb\n0.127270 0.129677 0.503131 O\n0.117287 0.118326 0.992632 O\n0.133684 0.628996 0.504104 O\n0.118221 0.612566 0.986031 O\n0.627753 0.125705 0.502492 O\n0.614858 0.118976 0.988274 O\n0.627507 0.627636 0.506471 O\n0.624738 0.623147 0.999231 O\n0.122095 0.368848 0.996709 O\n0.133152 0.380128 0.508617 O\n0.120067 0.869464 0.994933 O\n0.141756 0.882129 0.517970 O\n0.618053 0.369275 0.994738 O\n0.633237 0.379328 0.514208 O\n0.623665 0.874124 0.999057 O\n0.637064 0.889191 0.520872 O\n0.380145 0.124419 0.503732 O\n0.368336 0.119341 0.987817 O\n0.377277 0.622107 0.500797 O\n0.368188 0.618045 0.992557 O\n0.874033 0.124651 0.494353 O\n0.868014 0.117367 0.987545 O\n0.881281 0.628669 0.504140 O\n0.871047 0.617899 0.992205 O\n0.368698 0.369665 0.993533 O\n0.381509 0.380532 0.509283 O\n0.372126 0.874603 0.998168 O\n0.388427 0.881321 0.516378 O\n0.871194 0.369428 0.997189 O\n0.885443 0.377565 0.515389 O\n0.869467 0.868439 0.990249 O\n0.883664 0.880807 0.508130 O\n0.051765 0.056829 0.121532 O\n0.061408 0.093388 0.637157 O\n0.062313 0.561486 0.121779 O\n0.091192 0.590025 0.643684 O\n0.557087 0.068168 0.120371 O\n0.563996 0.099808 0.639582 O\n0.556354 0.563260 0.121473 O\n0.562707 0.579785 0.634130 O\n0.443290 0.428994 0.378860 O\n0.430517 0.433969 0.864804 O\n0.442743 0.929061 0.381409 O\n0.434178 0.919558 0.856517 O\n0.937919 0.426099 0.377969 O\n0.932935 0.403372 0.865939 O\n0.949144 0.932891 0.372145 O\n0.937011 0.919935 0.856361 O\n0.307904 0.303822 0.121314 O\n0.319406 0.306528 0.637028 O\n0.306984 0.800998 0.119904 O\n0.340221 0.797201 0.641187 O\n0.804720 0.301179 0.119801 O\n0.826081 0.280907 0.631900 O\n0.822257 0.816492 0.124615 O\n0.849022 0.809255 0.645963 O\n0.188967 0.192456 0.374446 O\n0.174842 0.188147 0.862996 O\n0.192572 0.697976 0.381165 O\n0.194193 0.687091 0.861847 O\n0.689269 0.199511 0.377630 O\n0.673246 0.184928 0.861361 O\n0.686938 0.695750 0.378290 O\n0.671979 0.676444 0.866247 O\n0.491752 0.002663 0.250915 O\n0.408941 0.099721 0.747886 O\n0.494375 0.497440 0.250102 O\n0.415743 0.577497 0.737815 O\n0.944540 0.099312 0.264255 O\n0.911195 0.110102 0.747999 O\n0.993063 0.499169 0.251767 O\n0.974426 0.514197 0.748180 O\n0.234310 0.477727 0.256056 O\n0.172035 0.390888 0.749411 O\n0.238187 0.985662 0.249394 O\n0.197136 0.954654 0.735801 O\n0.744374 0.495593 0.250843 O\n0.718542 0.463342 0.740352 O\n0.736918 0.991841 0.246560 O\n0.698480 0.957628 0.736289 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.044701050062323,
"density_atomic": 0.0687058465479198,
"volume": 2095.891503200755,
"volume_molar": 8.76510670136315,
"formula_full": "K20 Na12 Ta12 Nb20 O80",
"formula_reduced": "K5Na3Ta3Nb5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1152.93955864,
"energy_per_atom": -8.006524712777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1097.97955864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2691874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.162000Z",
"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,
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"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,
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"energy_uncorrected": -997.65955491,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.247000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:35:02.877000Z",
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{
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{
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{
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{
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{
"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-1247593",
"created_at": "2022-09-04T14:43:19.692332Z",
"structure_string": "Ca32 Mn24 Al8 O80\n1.0\n10.952917 0.010430 -0.048160\n0.017356 15.441931 0.010830\n-0.045705 0.008970 10.866223\nCa Mn Al O\n32 24 8 80\ndirect\n0.020384 0.128323 0.483782 Ca\n0.025080 0.123059 0.000348 Ca\n-0.000424 0.607818 0.517758 Ca\n0.018952 0.610602 0.977649 Ca\n0.507736 0.126365 0.512498 Ca\n0.522058 0.118007 0.975298 Ca\n0.531319 0.622321 0.494793 Ca\n0.544062 0.627963 0.002353 Ca\n0.490556 0.363191 0.012514 Ca\n0.472074 0.386209 0.507204 Ca\n0.500272 0.872364 0.986086 Ca\n0.489305 0.871401 0.498662 Ca\n0.971149 0.381539 0.001750 Ca\n0.987275 0.382013 0.507054 Ca\n0.985744 0.869633 0.005641 Ca\n0.961990 0.881331 0.521456 Ca\n0.255976 0.393108 0.262705 Ca\n0.243296 0.385353 0.750969 Ca\n0.230221 0.897994 0.255483 Ca\n0.245355 0.886973 0.784575 Ca\n0.737811 0.391029 0.249227 Ca\n0.713182 0.385146 0.753400 Ca\n0.736815 0.865779 0.240819 Ca\n0.721365 0.873920 0.745998 Ca\n0.263327 0.125837 0.270316 Ca\n0.279426 0.124123 0.748714 Ca\n0.277154 0.617789 0.262398 Ca\n0.250259 0.617349 0.732072 Ca\n0.734348 0.112948 0.238779 Ca\n0.711855 0.111407 0.731246 Ca\n0.764529 0.619273 0.256145 Ca\n0.776806 0.622495 0.757904 Ca\n0.999704 0.009315 0.251363 Mn\n0.998907 0.997034 0.749603 Mn\n0.997351 0.485836 0.248705 Mn\n0.004612 0.494510 0.753945 Mn\n0.499803 0.503373 0.243610 Mn\n0.500414 0.503755 0.742663 Mn\n0.252817 0.998948 0.007135 Mn\n0.246780 0.503077 0.500227 Mn\n0.745055 0.995754 0.002904 Mn\n0.725572 0.000133 0.503727 Mn\n0.747792 0.499515 0.001004 Mn\n0.752427 0.494130 0.501114 Mn\n0.262376 0.738729 0.987759 Mn\n0.245388 0.758925 0.462750 Mn\n0.746836 0.242598 0.987648 Mn\n0.752604 0.250496 0.496695 Mn\n0.763240 0.749980 0.005382 Mn\n0.758603 0.747095 0.505893 Mn\n0.989029 0.251062 0.762897 Mn\n0.000220 0.765600 0.272814 Mn\n0.003266 0.750713 0.761488 Mn\n0.491670 0.251813 0.748926 Mn\n0.511666 0.747753 0.256858 Mn\n0.509335 0.744663 0.757129 Mn\n0.499735 0.980857 0.233817 Al\n0.481703 0.991165 0.747729 Al\n0.229845 0.001765 0.522113 Al\n0.233071 0.494850 0.019778 Al\n0.237531 0.257433 0.972532 Al\n0.278068 0.244387 0.482174 Al\n0.046937 0.238442 0.242532 Al\n0.523458 0.262322 0.271727 Al\n0.549624 0.230984 0.118855 O\n0.599136 0.269262 0.607947 O\n0.612087 0.775121 0.107926 O\n0.600561 0.767943 0.607275 O\n0.403745 0.219845 0.366204 O\n0.381304 0.223495 0.910184 O\n0.410677 0.726738 0.396604 O\n0.418874 0.727986 0.913250 O\n0.955579 0.141737 0.253276 O\n0.910916 0.236453 0.932584 O\n0.923469 0.729808 0.417928 O\n0.916347 0.734308 0.922945 O\n0.138406 0.230562 0.377703 O\n0.142419 0.215414 0.853544 O\n0.169782 0.749401 0.281474 O\n0.167814 0.738413 0.829060 O\n0.669485 0.240483 0.336373 O\n0.638661 0.234864 0.845026 O\n0.666315 0.732247 0.358679 O\n0.665423 0.736445 0.858993 O\n0.345725 0.262631 0.640379 O\n0.917726 0.243366 0.590319 O\n0.874019 0.767277 0.154703 O\n0.863643 0.776698 0.650465 O\n0.358135 0.487165 0.129813 O\n0.355797 0.485260 0.646311 O\n0.357389 0.018118 0.170668 O\n0.335860 0.989405 0.654623 O\n0.853017 0.493647 0.149891 O\n0.858249 0.474142 0.641838 O\n0.848419 0.987022 0.159081 O\n0.841184 0.990869 0.651977 O\n0.141473 0.028308 0.357998 O\n0.139169 0.028011 0.866693 O\n0.141358 0.508866 0.345510 O\n0.183167 0.514516 0.864797 O\n0.581134 0.031019 0.357428 O\n0.638533 0.004175 0.856189 O\n0.641562 0.516197 0.348812 O\n0.638829 0.522145 0.853040 O\n0.390621 0.009475 0.897519 O\n0.386458 0.519083 0.395068 O\n0.897372 0.513074 0.389900 O\n0.895301 0.507143 0.894923 O\n0.093765 0.485921 0.103155 O\n0.108249 0.482808 0.607840 O\n0.107661 0.996488 0.102176 O\n0.082324 0.003875 0.589579 O\n0.605202 0.481615 0.097807 O\n0.612543 0.475158 0.599513 O\n0.597327 0.983104 0.109631 O\n0.581643 0.985539 0.613820 O\n0.979957 0.340715 0.229714 O\n0.026154 0.374896 0.783640 O\n0.008724 0.891584 0.301462 O\n0.028822 0.872783 0.786736 O\n0.491771 0.374362 0.276918 O\n0.491394 0.378581 0.796829 O\n0.473722 0.872446 0.277089 O\n0.475532 0.868295 0.772395 O\n0.495211 0.125035 0.726726 O\n0.489565 0.629121 0.205453 O\n0.471671 0.627637 0.710355 O\n0.995959 0.624286 0.731775 O\n0.162236 0.216181 0.115358 O\n0.267336 0.122423 0.516228 O\n0.226875 0.627624 0.047890 O\n0.205735 0.645919 0.530539 O\n0.748739 0.120643 0.024176 O\n0.742197 0.124982 0.512032 O\n0.751450 0.629279 0.039272 O\n0.751583 0.619292 0.541537 O\n0.258838 0.361464 0.467423 O\n0.255086 0.370044 0.990591 O\n0.266956 0.890246 0.468249 O\n0.265375 0.861731 0.011496 O\n0.778367 0.369388 0.458391 O\n0.750877 0.364605 0.991871 O\n0.759393 0.884469 0.454689 O\n0.782877 0.879111 0.961112 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.701638583225598,
"density_atomic": 0.07835400965454523,
"volume": 1837.8127760772065,
"volume_molar": 7.6858105750439565,
"formula_full": "Ca32 Mn24 Al8 O80",
"formula_reduced": "Ca4Mn3AlO10",
"formula_anonymous": "AB3C4D10",
"energy": -1101.03952443,
"energy_per_atom": -7.646107808541667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1006.04752443,
"band_gap": 0.1493999999999999,
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"is_magnetic": true,
"total_magnetization": 95.9999972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.696000Z",
"spacegroup": 1
}
]
}