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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12133",
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"results": [
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032422842043693,
"density_atomic": 0.08319575971248969,
"volume": 1827.0161907924874,
"volume_molar": 7.238518862994326,
"formula_full": "Ca32 Mn28 Cr4 O88",
"formula_reduced": "Ca8Mn7CrO22",
"formula_anonymous": "AB7C8D22",
"energy": -1179.29118481,
"energy_per_atom": -7.758494636907895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.13518481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.971000Z",
"spacegroup": 1
},
{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
"energy_per_atom": -8.008140446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.85222435,
"band_gap": 0.2943000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6508082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:44:14.682711Z",
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"structure_string": "Nd8 Mo60 Se80\n1.0\n6.833345 0.003553 0.187883\n-0.000389 47.694668 48.648629\n-0.005049 -0.000002 9.729728\nNd Mo Se\n8 60 80\ndirect\n0.000000 0.100000 0.000000 Nd\n0.999673 0.299757 0.001290 Nd\n0.999734 0.399906 0.000563 Nd\n0.000014 0.500005 0.999985 Nd\n0.000000 0.600000 0.000000 Nd\n0.999986 0.699995 0.000015 Nd\n0.000266 0.800094 0.999437 Nd\n0.000327 0.900243 0.998710 Nd\n0.231526 0.086334 0.560239 Mo\n0.234589 0.186436 0.557762 Mo\n0.233276 0.286033 0.560993 Mo\n0.234666 0.386251 0.560538 Mo\n0.234802 0.486267 0.560536 Mo\n0.234754 0.586265 0.560547 Mo\n0.234785 0.686265 0.560541 Mo\n0.234658 0.786279 0.560522 Mo\n0.233583 0.886523 0.560086 Mo\n0.424646 0.032114 0.235039 Mo\n0.234466 0.986480 0.557608 Mo\n0.422670 0.132519 0.236176 Mo\n0.443411 0.018644 0.578720 Mo\n0.424836 0.232084 0.234994 Mo\n0.439261 0.118911 0.576022 Mo\n0.424140 0.332310 0.236849 Mo\n0.443291 0.218582 0.579188 Mo\n0.423758 0.432397 0.236430 Mo\n0.440259 0.318680 0.577365 Mo\n0.423715 0.532399 0.236525 Mo\n0.439895 0.418707 0.577051 Mo\n0.423689 0.632396 0.236520 Mo\n0.439848 0.518708 0.577013 Mo\n0.423683 0.732386 0.236601 Mo\n0.439818 0.618707 0.577005 Mo\n0.560739 0.081089 0.423978 Mo\n0.423683 0.832392 0.236543 Mo\n0.439789 0.718706 0.576994 Mo\n0.556589 0.181356 0.421280 Mo\n0.422277 0.932609 0.235931 Mo\n0.577330 0.067481 0.763824 Mo\n0.439830 0.818715 0.576948 Mo\n0.561595 0.281077 0.424666 Mo\n0.575354 0.167886 0.764961 Mo\n0.438405 0.918923 0.575334 Mo\n0.560170 0.381285 0.423052 Mo\n0.577723 0.267391 0.764069 Mo\n0.560211 0.481294 0.423006 Mo\n0.576318 0.367608 0.763457 Mo\n0.560182 0.581293 0.422995 Mo\n0.576317 0.467614 0.763399 Mo\n0.560152 0.681292 0.422987 Mo\n0.576311 0.567604 0.763480 Mo\n0.560105 0.781293 0.422949 Mo\n0.576285 0.667601 0.763475 Mo\n0.559741 0.881320 0.422635 Mo\n0.576242 0.767603 0.763570 Mo\n0.556709 0.981418 0.420812 Mo\n0.575860 0.867690 0.763151 Mo\n0.765411 0.013564 0.442238 Mo\n0.575164 0.967916 0.765006 Mo\n0.768474 0.113666 0.439761 Mo\n0.765534 0.213520 0.442392 Mo\n0.766417 0.313477 0.439914 Mo\n0.765342 0.413721 0.439478 Mo\n0.765215 0.513735 0.439459 Mo\n0.765246 0.613735 0.439453 Mo\n0.765198 0.713733 0.439464 Mo\n0.765334 0.813749 0.439462 Mo\n0.766724 0.913967 0.439007 Mo\n0.121703 0.037725 0.377763 Se\n0.122837 0.137287 0.376979 Se\n0.121890 0.237740 0.377590 Se\n0.122404 0.337964 0.375360 Se\n0.121808 0.437953 0.374945 Se\n0.121735 0.537959 0.374877 Se\n0.121712 0.637951 0.374909 Se\n0.241331 0.099731 0.241846 Se\n0.121719 0.737940 0.374967 Se\n0.236262 0.200039 0.236683 Se\n0.243668 0.074456 0.878357 Se\n0.121632 0.837919 0.375174 Se\n0.241120 0.299845 0.241599 Se\n0.250404 0.174632 0.876897 Se\n0.122328 0.937416 0.375720 Se\n0.240602 0.399930 0.241257 Se\n0.243828 0.274640 0.877307 Se\n0.240840 0.499914 0.241216 Se\n0.245008 0.374709 0.877968 Se\n0.240820 0.599908 0.241255 Se\n0.245251 0.474727 0.877944 Se\n0.240890 0.699896 0.241341 Se\n0.245252 0.574722 0.877981 Se\n0.240945 0.799873 0.241410 Se\n0.377575 0.037312 0.750214 Se\n0.245240 0.674714 0.878019 Se\n0.241177 0.899783 0.241708 Se\n0.375944 0.136701 0.755395 Se\n0.245285 0.774692 0.878012 Se\n0.236415 0.999982 0.236890 Se\n0.376472 0.237322 0.750332 Se\n0.245039 0.874564 0.878975 Se\n0.374780 0.336718 0.754739 Se\n0.250571 0.974645 0.876864 Se\n0.374625 0.436755 0.754325 Se\n0.374565 0.536750 0.754353 Se\n0.374602 0.636745 0.754365 Se\n0.374645 0.736749 0.754334 Se\n0.375208 0.836695 0.754598 Se\n0.375638 0.936734 0.755318 Se\n0.624056 0.063299 0.244605 Se\n0.622425 0.162688 0.249786 Se\n0.624362 0.263266 0.244682 Se\n0.624792 0.363305 0.245402 Se\n0.625355 0.463251 0.245666 Se\n0.625398 0.563255 0.245635 Se\n0.749596 0.025368 0.123103 Se\n0.625435 0.663250 0.245647 Se\n0.756332 0.125544 0.121643 Se\n0.625375 0.763245 0.245675 Se\n0.763738 0.999961 0.763317 Se\n0.749429 0.225355 0.123136 Se\n0.625220 0.863282 0.245261 Se\n0.758669 0.100269 0.758154 Se\n0.754961 0.325436 0.121025 Se\n0.623528 0.962678 0.249668 Se\n0.763585 0.200018 0.763110 Se\n0.754715 0.425308 0.121988 Se\n0.758823 0.300217 0.758292 Se\n0.754760 0.525286 0.121981 Se\n0.759055 0.400127 0.758590 Se\n0.754748 0.625278 0.122019 Se\n0.759110 0.500104 0.758659 Se\n0.754749 0.725273 0.122056 Se\n0.759180 0.600092 0.758745 Se\n0.877163 0.062713 0.623021 Se\n0.754992 0.825291 0.122032 Se\n0.759160 0.700086 0.758784 Se\n0.878297 0.162275 0.622237 Se\n0.756172 0.925360 0.122693 Se\n0.759398 0.800070 0.758743 Se\n0.877672 0.262584 0.624280 Se\n0.758880 0.900155 0.758401 Se\n0.878368 0.362081 0.624826 Se\n0.878281 0.462060 0.625033 Se\n0.878288 0.562049 0.625091 Se\n0.878265 0.662041 0.625123 Se\n0.878192 0.762047 0.625055 Se\n0.877596 0.862036 0.624640 Se\n0.878110 0.962260 0.622410 Se\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"Se"
],
"chemical_system": "Mo-Nd-Se",
"density": 6.92635695176044,
"density_atomic": 0.04667149023586236,
"volume": 3171.100799482868,
"volume_molar": 12.903253634212408,
"formula_full": "Nd8 Mo60 Se80",
"formula_reduced": "Nd2(Mo3Se4)5",
"formula_anonymous": "A2B15C20",
"energy": -1106.06497246,
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"formation_energy": null,
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"energy_uncorrected": -1068.30497246,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0015747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.905000Z",
"spacegroup": 2
},
{
"id": "mp-1099762",
"created_at": "2022-09-04T14:46:05.610718Z",
"structure_string": "Sr20 Ca12 Ti12 Mn20 O80\n1.0\n-0.008374 -0.025774 11.109796\n11.300359 0.006719 -0.008596\n-5.637269 15.767591 -5.585675\nSr Ca Ti Mn O\n20 12 12 20 80\ndirect\n0.306358 0.062371 0.610370 Sr\n0.303132 0.558098 0.610789 Sr\n0.809457 0.062711 0.610110 Sr\n0.813835 0.561830 0.612349 Sr\n0.191732 0.433722 0.384640 Sr\n0.195695 0.439238 0.891969 Sr\n0.697401 0.437433 0.384967 Sr\n0.697601 0.934507 0.384130 Sr\n0.695559 0.937706 0.888925 Sr\n0.061426 0.300178 0.611223 Sr\n0.059910 0.802229 0.613122 Sr\n0.558545 0.300291 0.612180 Sr\n0.560926 0.801978 0.612483 Sr\n0.442641 0.199769 0.384553 Sr\n0.443051 0.202110 0.889599 Sr\n0.446565 0.697536 0.384074 Sr\n0.445383 0.700148 0.889534 Sr\n0.947658 0.198074 0.385196 Sr\n0.949901 0.205022 0.892063 Sr\n0.944441 0.698116 0.383364 Sr\n0.300261 0.069187 0.109692 Ca\n0.299173 0.561732 0.111458 Ca\n0.801994 0.067439 0.107518 Ca\n0.805410 0.566952 0.109368 Ca\n0.184473 0.935776 0.387126 Ca\n0.196598 0.935821 0.893914 Ca\n0.697644 0.439966 0.892774 Ca\n0.056890 0.292075 0.110233 Ca\n0.049852 0.797306 0.113062 Ca\n0.548066 0.289575 0.108395 Ca\n0.556007 0.795661 0.110171 Ca\n0.946899 0.705427 0.895083 Ca\n0.004147 0.000102 0.000265 Ti\n0.004650 0.501104 0.004595 Ti\n0.502629 0.999839 0.003832 Ti\n0.499672 0.999235 0.496389 Ti\n0.506465 0.506250 0.007105 Ti\n0.503125 0.499672 0.499745 Ti\n0.254237 0.753645 0.009490 Ti\n0.252027 0.749838 0.498141 Ti\n0.750705 0.254015 0.001128 Ti\n0.753941 0.249154 0.497123 Ti\n0.756189 0.749909 0.001803 Ti\n0.755635 0.749656 0.499152 Ti\n0.002768 0.997186 0.496424 Mn\n0.001485 0.499578 0.497094 Mn\n0.256583 0.249829 0.003395 Mn\n0.250807 0.247477 0.497761 Mn\n0.104684 0.090265 0.244433 Mn\n0.112266 0.094491 0.756059 Mn\n0.109945 0.592983 0.245609 Mn\n0.111336 0.603968 0.758356 Mn\n0.604543 0.091419 0.244754 Mn\n0.612771 0.101946 0.751199 Mn\n0.608771 0.589432 0.244334 Mn\n0.617766 0.594785 0.752837 Mn\n0.356843 0.401136 0.246306 Mn\n0.369175 0.405350 0.754069 Mn\n0.354961 0.904271 0.247498 Mn\n0.363320 0.904860 0.752824 Mn\n0.853495 0.399042 0.240455 Mn\n0.860218 0.408447 0.754540 Mn\n0.857374 0.902313 0.242233 Mn\n0.867010 0.903316 0.752424 Mn\n0.122121 0.114906 0.492216 O\n0.123725 0.110672 0.990729 O\n0.125329 0.622676 0.491377 O\n0.126112 0.626259 0.989129 O\n0.625138 0.123666 0.490902 O\n0.628493 0.126463 0.991626 O\n0.627022 0.623432 0.491838 O\n0.631341 0.619866 0.988720 O\n0.135452 0.387163 0.018103 O\n0.123763 0.380297 0.502543 O\n0.142373 0.879948 0.018786 O\n0.134512 0.875686 0.505838 O\n0.641502 0.382527 0.016255 O\n0.632772 0.377100 0.505339 O\n0.641620 0.878551 0.016764 O\n0.634827 0.875127 0.506048 O\n0.374005 0.109977 0.487457 O\n0.377146 0.110623 0.990624 O\n0.375648 0.620917 0.490838 O\n0.380181 0.620230 0.992449 O\n0.874526 0.121336 0.492976 O\n0.878379 0.118627 0.993376 O\n0.875984 0.621078 0.492393 O\n0.877670 0.618173 0.988500 O\n0.395255 0.390459 0.016451 O\n0.384794 0.383417 0.504837 O\n0.390607 0.884118 0.017189 O\n0.383973 0.877750 0.506281 O\n0.889431 0.390151 0.018776 O\n0.880454 0.379196 0.505016 O\n0.891646 0.883346 0.016103 O\n0.881960 0.877457 0.504832 O\n0.082277 0.089299 0.130086 O\n0.079526 0.081601 0.642135 O\n0.082860 0.602124 0.126557 O\n0.075211 0.589888 0.644146 O\n0.586418 0.094071 0.124742 O\n0.574023 0.081908 0.624292 O\n0.589470 0.598194 0.125604 O\n0.577636 0.581118 0.626725 O\n0.446331 0.421061 0.371930 O\n0.454026 0.417766 0.874303 O\n0.450983 0.916209 0.371441 O\n0.456127 0.914305 0.878310 O\n0.930195 0.417172 0.355500 O\n0.952039 0.416337 0.878268 O\n0.947976 0.910221 0.361360 O\n0.955180 0.905604 0.878034 O\n0.329463 0.281784 0.126358 O\n0.324228 0.305200 0.636480 O\n0.331003 0.777683 0.126935 O\n0.322118 0.794053 0.626574 O\n0.832319 0.285418 0.127249 O\n0.822697 0.301171 0.628261 O\n0.835413 0.778327 0.124366 O\n0.826180 0.795069 0.626664 O\n0.181694 0.193130 0.359471 O\n0.193742 0.208720 0.873351 O\n0.194868 0.709520 0.371326 O\n0.199665 0.715672 0.874971 O\n0.693545 0.202706 0.371601 O\n0.703932 0.221745 0.879431 O\n0.695051 0.699377 0.370028 O\n0.708165 0.713463 0.876440 O\n0.415347 0.071072 0.239034 O\n0.429964 0.074072 0.752400 O\n0.422035 0.566300 0.238745 O\n0.434828 0.566882 0.751498 O\n0.923406 0.072338 0.237531 O\n0.935785 0.075391 0.753122 O\n0.921678 0.558617 0.238136 O\n0.936318 0.584925 0.762065 O\n0.169045 0.418415 0.239898 O\n0.188986 0.443880 0.755218 O\n0.168637 0.924960 0.248120 O\n0.183036 0.934633 0.762371 O\n0.672425 0.412730 0.236789 O\n0.677597 0.424529 0.759587 O\n0.670055 0.919572 0.238958 O\n0.686709 0.936081 0.753472 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.353324069626361,
"density_atomic": 0.07278869856420354,
"volume": 1978.3290928465256,
"volume_molar": 8.273455740781172,
"formula_full": "Sr20 Ca12 Ti12 Mn20 O80",
"formula_reduced": "Sr5Ca3Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1156.8565107099998,
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"formation_energy": null,
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"band_gap": 0.1095000000000001,
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"updated_at": "2021-11-28T01:37:16.074000Z",
"spacegroup": 1
},
{
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"id": "mp-561301",
"created_at": "2022-09-04T14:41:34.393803Z",
"structure_string": "Si48 O96\n1.0\n12.646489 0.000000 0.000000\n0.000000 12.646489 0.000000\n0.000000 0.000000 12.646489\nSi O\n48 96\ndirect\n0.689252 0.514362 0.154444 Si\n0.689252 0.845556 0.485638 Si\n0.154444 0.485638 0.310748 Si\n0.689252 0.154444 0.514362 Si\n0.514362 0.689252 0.154444 Si\n0.485638 0.154444 0.310748 Si\n0.154444 0.514362 0.689252 Si\n0.810748 0.985638 0.345556 Si\n0.845556 0.514362 0.310748 Si\n0.189252 0.345556 0.014362 Si\n0.985638 0.810748 0.345556 Si\n0.845556 0.485638 0.689252 Si\n0.154444 0.689252 0.514362 Si\n0.485638 0.310748 0.154444 Si\n0.014362 0.654444 0.810748 Si\n0.345556 0.014362 0.189252 Si\n0.485638 0.845556 0.689252 Si\n0.310748 0.485638 0.154444 Si\n0.514362 0.310748 0.845556 Si\n0.014362 0.345556 0.189252 Si\n0.810748 0.345556 0.985638 Si\n0.189252 0.014362 0.345556 Si\n0.514362 0.154444 0.689252 Si\n0.189252 0.985638 0.654444 Si\n0.845556 0.689252 0.485638 Si\n0.310748 0.514362 0.845556 Si\n0.654444 0.189252 0.985638 Si\n0.985638 0.345556 0.810748 Si\n0.810748 0.654444 0.014362 Si\n0.310748 0.845556 0.514362 Si\n0.345556 0.189252 0.014362 Si\n0.154444 0.310748 0.485638 Si\n0.654444 0.014362 0.810748 Si\n0.014362 0.810748 0.654444 Si\n0.345556 0.810748 0.985638 Si\n0.985638 0.189252 0.654444 Si\n0.310748 0.154444 0.485638 Si\n0.654444 0.985638 0.189252 Si\n0.514362 0.845556 0.310748 Si\n0.014362 0.189252 0.345556 Si\n0.485638 0.689252 0.845556 Si\n0.845556 0.310748 0.514362 Si\n0.345556 0.985638 0.810748 Si\n0.189252 0.654444 0.985638 Si\n0.985638 0.654444 0.189252 Si\n0.689252 0.485638 0.845556 Si\n0.810748 0.014362 0.654444 Si\n0.654444 0.810748 0.014362 Si\n0.582622 0.082622 0.250000 O\n0.565568 0.849326 0.434432 O\n0.778259 0.221741 0.012652 O\n0.883026 0.383026 0.750000 O\n0.849326 0.565568 0.434432 O\n0.487348 0.278259 0.721741 O\n0.565568 0.434432 0.849326 O\n0.116974 0.250000 0.383026 O\n0.278259 0.278259 0.512652 O\n0.750000 0.116974 0.616974 O\n0.278259 0.487348 0.721741 O\n0.116974 0.616974 0.750000 O\n0.012652 0.778259 0.221741 O\n0.778259 0.987348 0.778259 O\n0.349327 0.065568 0.065568 O\n0.221741 0.221741 0.987348 O\n0.650674 0.065568 0.934432 O\n0.487348 0.721741 0.278259 O\n0.250000 0.616974 0.883026 O\n0.150674 0.565568 0.565568 O\n0.582622 0.750000 0.917378 O\n0.934432 0.349327 0.934432 O\n0.150674 0.434432 0.434432 O\n0.065568 0.650674 0.934432 O\n0.750000 0.582622 0.917378 O\n0.565568 0.565568 0.150674 O\n0.250000 0.116974 0.383026 O\n0.934432 0.065568 0.650674 O\n0.434432 0.150674 0.434432 O\n0.250000 0.417378 0.917378 O\n0.116974 0.750000 0.616974 O\n0.082622 0.250000 0.582622 O\n0.917378 0.250000 0.417378 O\n0.383026 0.116974 0.250000 O\n0.250000 0.582622 0.082622 O\n0.987348 0.221741 0.221741 O\n0.278259 0.512652 0.278259 O\n0.065568 0.349327 0.065568 O\n0.917378 0.750000 0.582622 O\n0.221741 0.987348 0.221741 O\n0.934432 0.650674 0.065568 O\n0.221741 0.778259 0.012652 O\n0.383026 0.250000 0.116974 O\n0.012652 0.221741 0.778259 O\n0.417378 0.917378 0.250000 O\n0.582622 0.917378 0.750000 O\n0.250000 0.383026 0.116974 O\n0.082622 0.750000 0.417378 O\n0.565568 0.150674 0.565568 O\n0.987348 0.778259 0.778259 O\n0.417378 0.082622 0.750000 O\n0.512652 0.278259 0.278259 O\n0.883026 0.616974 0.250000 O\n0.434432 0.565568 0.849326 O\n0.417378 0.250000 0.917378 O\n0.750000 0.417378 0.082622 O\n0.721741 0.278259 0.487348 O\n0.082622 0.417378 0.750000 O\n0.650674 0.934432 0.065568 O\n0.883026 0.750000 0.383026 O\n0.250000 0.917378 0.417378 O\n0.778259 0.012652 0.221741 O\n0.778259 0.778259 0.987348 O\n0.434432 0.849326 0.565568 O\n0.849326 0.434432 0.565568 O\n0.250000 0.082622 0.582622 O\n0.434432 0.434432 0.150674 O\n0.250000 0.883026 0.616974 O\n0.750000 0.883026 0.383026 O\n0.616974 0.250000 0.883026 O\n0.750000 0.082622 0.417378 O\n0.349327 0.934432 0.934432 O\n0.383026 0.883026 0.750000 O\n0.917378 0.417378 0.250000 O\n0.616974 0.883026 0.250000 O\n0.512652 0.721741 0.721741 O\n0.750000 0.917378 0.582622 O\n0.116974 0.383026 0.250000 O\n0.883026 0.250000 0.616974 O\n0.065568 0.934432 0.650674 O\n0.616974 0.750000 0.116974 O\n0.917378 0.582622 0.750000 O\n0.383026 0.750000 0.883026 O\n0.721741 0.721741 0.512652 O\n0.616974 0.116974 0.750000 O\n0.221741 0.012652 0.778259 O\n0.582622 0.250000 0.082622 O\n0.278259 0.721741 0.487348 O\n0.721741 0.512652 0.721741 O\n0.721741 0.487348 0.278259 O\n0.934432 0.934432 0.349327 O\n0.750000 0.383026 0.883026 O\n0.750000 0.616974 0.116974 O\n0.065568 0.065568 0.349327 O\n0.082622 0.582622 0.250000 O\n0.417378 0.750000 0.082622 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.3677804417831263,
"density_atomic": 0.07119550588483488,
"volume": 2022.5995757784617,
"volume_molar": 8.458596768370962,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1134.86088697,
"energy_per_atom": -7.88097838173611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1068.90888697,
"band_gap": 1.9962,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.573000Z",
"spacegroup": 224
}
]
}