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{
"id": "mp-1203710",
"created_at": "2022-09-04T14:45:20.961462Z",
"structure_string": "Ti16 Si8 H48 O72\n1.0\n11.142196 0.000000 0.000000\n0.000000 11.142196 0.000000\n0.000000 0.000000 12.104260\nTi Si H O\n16 8 48 72\ndirect\n0.848560 0.018162 0.850414 Ti\n0.348560 0.481838 0.850414 Ti\n0.651440 0.518162 0.850414 Ti\n0.151440 0.981838 0.850414 Ti\n0.518162 0.348560 0.649586 Ti\n0.018162 0.151440 0.649586 Ti\n0.981838 0.848560 0.649586 Ti\n0.481838 0.651440 0.649586 Ti\n0.518162 0.348560 0.350414 Ti\n0.018162 0.151440 0.350414 Ti\n0.981838 0.848560 0.350414 Ti\n0.481838 0.651440 0.350414 Ti\n0.848560 0.018162 0.149586 Ti\n0.348560 0.481838 0.149586 Ti\n0.651440 0.518162 0.149586 Ti\n0.151440 0.981838 0.149586 Ti\n0.777970 0.277970 0.750000 Si\n0.722030 0.777970 0.750000 Si\n0.277970 0.222030 0.750000 Si\n0.222030 0.722030 0.750000 Si\n0.777970 0.277970 0.250000 Si\n0.722030 0.777970 0.250000 Si\n0.277970 0.222030 0.250000 Si\n0.222030 0.722030 0.250000 Si\n0.524343 0.320818 0.884133 H\n0.024343 0.179182 0.884133 H\n0.975657 0.820818 0.884133 H\n0.931175 0.479613 0.842111 H\n0.568825 0.979613 0.842111 H\n0.475657 0.679182 0.884133 H\n0.431175 0.020387 0.842111 H\n0.068825 0.520387 0.842111 H\n0.520387 0.931175 0.657889 H\n0.979613 0.431175 0.657889 H\n0.020387 0.568825 0.657889 H\n0.479613 0.068825 0.657889 H\n0.820818 0.024343 0.615867 H\n0.320818 0.475657 0.615867 H\n0.679182 0.524343 0.615867 H\n0.179182 0.975657 0.615867 H\n0.717956 0.143125 0.500000 H\n0.644093 0.026109 0.500000 H\n0.144093 0.473891 0.500000 H\n0.217956 0.356875 0.500000 H\n0.782044 0.643125 0.500000 H\n0.855907 0.526109 0.500000 H\n0.355907 0.973891 0.500000 H\n0.282044 0.856875 0.500000 H\n0.820818 0.024343 0.384133 H\n0.320818 0.475657 0.384133 H\n0.679182 0.524343 0.384133 H\n0.179182 0.975657 0.384133 H\n0.520387 0.931175 0.342111 H\n0.979613 0.431175 0.342111 H\n0.020387 0.568825 0.342111 H\n0.479613 0.068825 0.342111 H\n0.931175 0.479613 0.157889 H\n0.568825 0.979613 0.157889 H\n0.524343 0.320818 0.115867 H\n0.431175 0.020387 0.157889 H\n0.068825 0.520387 0.157889 H\n0.024343 0.179182 0.115867 H\n0.975657 0.820818 0.115867 H\n0.475657 0.679182 0.115867 H\n0.526109 0.144093 0.000000 H\n0.643125 0.217956 0.000000 H\n0.026109 0.355907 0.000000 H\n0.143125 0.282044 0.000000 H\n0.856875 0.717956 0.000000 H\n0.973891 0.644093 0.000000 H\n0.356875 0.782044 0.000000 H\n0.473891 0.855907 0.000000 H\n0.500000 0.000000 0.888640 O\n0.000000 0.500000 0.888640 O\n0.515265 0.388196 0.829699 O\n0.770733 0.163471 0.835108 O\n0.771026 0.405316 0.818169 O\n0.270733 0.336529 0.835108 O\n0.729267 0.663471 0.835108 O\n0.015265 0.111804 0.829699 O\n0.728974 0.905316 0.818169 O\n0.984735 0.888196 0.829699 O\n0.229267 0.836529 0.835108 O\n0.271026 0.094684 0.818169 O\n0.484735 0.611804 0.829699 O\n0.228974 0.594684 0.818169 O\n0.905316 0.271026 0.681831 O\n0.594684 0.771026 0.681831 O\n0.663471 0.270733 0.664892 O\n0.888196 0.015265 0.670301 O\n0.405316 0.228974 0.681831 O\n0.388196 0.484735 0.670301 O\n0.611804 0.515265 0.670301 O\n0.094684 0.728974 0.681831 O\n0.111804 0.984735 0.670301 O\n0.163471 0.229267 0.664892 O\n0.836529 0.770733 0.664892 O\n0.336529 0.729267 0.664892 O\n0.500000 0.000000 0.611360 O\n0.000000 0.500000 0.611360 O\n0.507665 0.356035 0.500000 O\n0.728346 0.056027 0.500000 O\n0.007665 0.143965 0.500000 O\n0.992335 0.856035 0.500000 O\n0.771654 0.556027 0.500000 O\n0.271654 0.943973 0.500000 O\n0.228346 0.443973 0.500000 O\n0.492335 0.643965 0.500000 O\n0.500000 0.000000 0.388640 O\n0.000000 0.500000 0.388640 O\n0.663471 0.270733 0.335108 O\n0.163471 0.229267 0.335108 O\n0.836529 0.770733 0.335108 O\n0.888196 0.015265 0.329699 O\n0.905316 0.271026 0.318169 O\n0.388196 0.484735 0.329699 O\n0.611804 0.515265 0.329699 O\n0.594684 0.771026 0.318169 O\n0.111804 0.984735 0.329699 O\n0.336529 0.729267 0.335108 O\n0.405316 0.228974 0.318169 O\n0.094684 0.728974 0.318169 O\n0.771026 0.405316 0.181831 O\n0.515265 0.388196 0.170301 O\n0.728974 0.905316 0.181831 O\n0.770733 0.163471 0.164892 O\n0.015265 0.111804 0.170301 O\n0.271026 0.094684 0.181831 O\n0.984735 0.888196 0.170301 O\n0.270733 0.336529 0.164892 O\n0.729267 0.663471 0.164892 O\n0.228974 0.594684 0.181831 O\n0.229267 0.836529 0.164892 O\n0.484735 0.611804 0.170301 O\n0.500000 0.000000 0.111360 O\n0.000000 0.500000 0.111360 O\n0.556027 0.228346 0.000000 O\n0.443973 0.771654 0.000000 O\n0.056027 0.271654 0.000000 O\n0.856035 0.007665 0.000000 O\n0.356035 0.492335 0.000000 O\n0.643965 0.507665 0.000000 O\n0.143965 0.992335 0.000000 O\n0.943973 0.728346 0.000000 O\n",
"nsites": 144,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "H-O-Si-Ti",
"density": 2.4209767365969386,
"density_atomic": 0.09582584570272216,
"volume": 1502.7261063442859,
"volume_molar": 6.284463983425013,
"formula_full": "Ti16 Si8 H48 O72",
"formula_reduced": "Ti2Si(H2O3)3",
"formula_anonymous": "AB2C6D9",
"energy": -1022.09631252,
"energy_per_atom": -7.097891059166667,
"energy_above_hull": null,
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"total_magnetization": 5.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.887000Z",
"spacegroup": 135
},
{
"id": "mp-1076678",
"created_at": "2022-09-04T14:45:14.615263Z",
"structure_string": "Sr24 Ca8 Co20 Cu12 O80\n1.0\n-0.050973 -0.012345 10.913723\n11.000072 0.011265 -0.050955\n-5.458354 15.708881 -5.447158\nSr Ca Co Cu O\n24 8 20 12 80\ndirect\n0.310910 0.056760 0.613491 Sr\n0.308220 0.559238 0.614955 Sr\n0.804651 0.062519 0.612772 Sr\n0.808882 0.555058 0.615077 Sr\n0.195891 0.438094 0.387990 Sr\n0.194828 0.442149 0.887229 Sr\n0.196750 0.939479 0.387435 Sr\n0.695020 0.438771 0.386333 Sr\n0.696300 0.442177 0.887712 Sr\n0.691190 0.941790 0.386064 Sr\n0.695115 0.940944 0.888578 Sr\n0.055510 0.297061 0.111648 Sr\n0.057308 0.303468 0.613493 Sr\n0.060419 0.807476 0.615241 Sr\n0.557954 0.301395 0.611655 Sr\n0.558074 0.808622 0.115343 Sr\n0.556666 0.805404 0.614154 Sr\n0.444331 0.194461 0.384794 Sr\n0.444603 0.193139 0.887968 Sr\n0.442673 0.696291 0.385208 Sr\n0.444473 0.698032 0.889541 Sr\n0.939884 0.192325 0.382881 Sr\n0.944449 0.194209 0.887080 Sr\n0.945678 0.698967 0.385550 Sr\n0.302433 0.060948 0.106790 Ca\n0.298098 0.565492 0.107553 Ca\n0.798212 0.058498 0.107059 Ca\n0.799567 0.565482 0.107799 Ca\n0.199155 0.939138 0.894354 Ca\n0.055749 0.794032 0.107365 Ca\n0.548594 0.288355 0.107181 Ca\n0.951483 0.707819 0.894043 Ca\n0.003429 0.999205 0.000651 Co\n0.001317 0.999733 0.499515 Co\n0.002711 0.500975 0.000675 Co\n0.002726 0.501240 0.503603 Co\n0.503235 0.000201 0.002756 Co\n0.500343 0.998825 0.499003 Co\n0.503200 0.498497 0.001281 Co\n0.502294 0.499726 0.500185 Co\n0.255799 0.248772 0.003856 Co\n0.256253 0.249866 0.507097 Co\n0.252323 0.754584 0.004586 Co\n0.254185 0.752323 0.505587 Co\n0.754757 0.249586 0.003500 Co\n0.748865 0.247808 0.497396 Co\n0.757277 0.753540 0.004793 Co\n0.754601 0.755710 0.507962 Co\n0.109717 0.087023 0.243412 Co\n0.106191 0.594414 0.245053 Co\n0.606866 0.588668 0.243313 Co\n0.851967 0.401344 0.243561 Co\n0.116790 0.098469 0.752726 Cu\n0.111993 0.607345 0.753820 Cu\n0.607921 0.099097 0.246509 Cu\n0.619497 0.101920 0.752296 Cu\n0.619969 0.602621 0.751315 Cu\n0.359609 0.403722 0.246469 Cu\n0.367063 0.401370 0.752354 Cu\n0.351679 0.904581 0.245262 Cu\n0.360993 0.900787 0.754474 Cu\n0.867640 0.405249 0.753623 Cu\n0.868826 0.899010 0.247124 Cu\n0.870159 0.896566 0.752096 Cu\n0.127174 0.131210 0.495446 O\n0.129219 0.126819 0.993277 O\n0.129319 0.627950 0.494356 O\n0.128286 0.630056 0.991823 O\n0.621625 0.125003 0.494844 O\n0.628995 0.133101 0.998919 O\n0.632496 0.628989 0.494955 O\n0.634079 0.628091 0.995290 O\n0.125530 0.388688 0.010179 O\n0.121193 0.383913 0.504171 O\n0.128385 0.884085 0.010105 O\n0.128491 0.877714 0.504305 O\n0.625160 0.386967 0.014492 O\n0.630891 0.373103 0.504130 O\n0.632714 0.884268 0.010093 O\n0.623889 0.879207 0.504045 O\n0.375423 0.116701 0.494947 O\n0.373800 0.113372 0.994819 O\n0.373163 0.619915 0.494506 O\n0.382612 0.613774 0.999180 O\n0.870156 0.126178 0.496095 O\n0.876681 0.114028 0.995822 O\n0.882463 0.615362 0.493806 O\n0.885323 0.617680 0.996762 O\n0.375885 0.375482 0.013044 O\n0.369788 0.370263 0.503089 O\n0.373486 0.874114 0.007966 O\n0.373319 0.870073 0.503319 O\n0.872191 0.380041 0.013401 O\n0.876571 0.374957 0.502260 O\n0.881541 0.873717 0.010006 O\n0.872833 0.870355 0.502669 O\n0.093345 0.090325 0.138615 O\n0.076000 0.078944 0.637307 O\n0.091832 0.601823 0.140248 O\n0.071501 0.585484 0.637752 O\n0.579073 0.088209 0.133308 O\n0.575954 0.084134 0.637370 O\n0.593377 0.599628 0.141671 O\n0.574098 0.585552 0.636162 O\n0.438535 0.420005 0.362846 O\n0.440884 0.413307 0.867618 O\n0.435056 0.920067 0.361391 O\n0.442468 0.916678 0.869079 O\n0.931956 0.409513 0.352137 O\n0.939249 0.412076 0.866154 O\n0.939642 0.921468 0.363795 O\n0.946852 0.907570 0.865501 O\n0.332110 0.288015 0.135823 O\n0.325032 0.299132 0.636577 O\n0.322576 0.791240 0.133326 O\n0.321765 0.802064 0.638290 O\n0.832409 0.283600 0.140621 O\n0.830834 0.309441 0.639416 O\n0.836744 0.789281 0.135634 O\n0.827047 0.799601 0.636420 O\n0.182457 0.189901 0.350443 O\n0.190887 0.203810 0.865114 O\n0.180897 0.697462 0.353055 O\n0.192023 0.709476 0.866853 O\n0.680967 0.195016 0.362543 O\n0.690106 0.202869 0.867365 O\n0.682920 0.691993 0.350595 O\n0.701321 0.701049 0.864608 O\n0.431637 0.059699 0.238437 O\n0.454262 0.046188 0.751831 O\n0.433624 0.558945 0.237562 O\n0.456649 0.553937 0.753330 O\n0.938945 0.055231 0.236966 O\n0.950759 0.054476 0.749956 O\n0.929427 0.555161 0.237699 O\n0.947496 0.575172 0.761804 O\n0.188547 0.443147 0.247957 O\n0.203521 0.457778 0.751442 O\n0.174293 0.926544 0.240717 O\n0.194825 0.935715 0.761239 O\n0.675932 0.427628 0.238725 O\n0.701591 0.446678 0.749306 O\n0.706465 0.957960 0.250284 O\n0.708163 0.951460 0.752797 O\n",
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"elements": [
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"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.970491887384362,
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"volume": 1885.768736868764,
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"formula_full": "Sr24 Ca8 Co20 Cu12 O80",
"formula_reduced": "Sr6Ca2Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -936.23415544,
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"updated_at": "2021-11-28T01:36:59.193000Z",
"spacegroup": 1
},
{
"id": "mp-1076181",
"created_at": "2022-09-04T14:45:20.391663Z",
"structure_string": "Ba4 Sr28 Mn8 Fe24 O80\n1.0\n0.019883 0.015934 11.273754\n11.457934 -0.009571 0.020497\n-5.751924 16.002973 -5.624938\nBa Sr Mn Fe O\n4 28 8 24 80\ndirect\n0.309045 0.062029 0.116004 Ba\n0.307677 0.561073 0.113529 Ba\n0.808118 0.063052 0.114955 Ba\n0.055778 0.802610 0.113510 Ba\n0.307304 0.060318 0.608925 Sr\n0.306730 0.558849 0.607620 Sr\n0.805684 0.061206 0.608231 Sr\n0.805736 0.561221 0.108676 Sr\n0.807121 0.559153 0.607532 Sr\n0.197660 0.437842 0.391827 Sr\n0.199299 0.439676 0.890640 Sr\n0.197543 0.937597 0.393736 Sr\n0.198802 0.940187 0.890486 Sr\n0.696774 0.437056 0.391162 Sr\n0.697978 0.438141 0.889517 Sr\n0.699142 0.938920 0.391985 Sr\n0.697633 0.939291 0.891601 Sr\n0.055182 0.297499 0.107927 Sr\n0.057308 0.298515 0.608138 Sr\n0.056520 0.798546 0.607927 Sr\n0.554618 0.296938 0.107802 Sr\n0.558363 0.298481 0.609020 Sr\n0.558704 0.795951 0.108139 Sr\n0.556702 0.796290 0.607458 Sr\n0.447313 0.203114 0.393459 Sr\n0.448881 0.200871 0.889815 Sr\n0.448238 0.705889 0.395030 Sr\n0.448347 0.699733 0.890418 Sr\n0.948533 0.206300 0.393485 Sr\n0.946109 0.201973 0.889534 Sr\n0.947547 0.704569 0.392734 Sr\n0.948093 0.699488 0.890230 Sr\n0.111787 0.093610 0.748849 Mn\n0.111128 0.594697 0.748702 Mn\n0.610676 0.594946 0.748683 Mn\n0.361196 0.404696 0.749163 Mn\n0.367537 0.903874 0.254484 Mn\n0.360471 0.901352 0.748800 Mn\n0.861449 0.404306 0.748933 Mn\n0.859262 0.905787 0.748253 Mn\n0.998362 0.996900 0.991199 Fe\n0.003812 0.000376 0.501210 Fe\n0.999592 0.497002 0.995060 Fe\n0.003960 0.500917 0.501051 Fe\n0.499162 0.997029 0.993569 Fe\n0.503656 0.000940 0.499588 Fe\n0.501805 0.497731 0.995730 Fe\n0.503908 0.499407 0.500806 Fe\n0.250316 0.247147 0.994544 Fe\n0.253930 0.251088 0.500898 Fe\n0.250996 0.748442 0.994905 Fe\n0.254087 0.750818 0.501919 Fe\n0.752962 0.251020 0.998461 Fe\n0.754321 0.250842 0.500338 Fe\n0.748933 0.745527 0.993892 Fe\n0.754014 0.750783 0.500243 Fe\n0.114269 0.092967 0.255697 Fe\n0.105776 0.588640 0.251112 Fe\n0.615759 0.092870 0.253361 Fe\n0.610637 0.087546 0.749403 Fe\n0.613428 0.591817 0.252941 Fe\n0.360148 0.410739 0.252885 Fe\n0.858307 0.411967 0.250402 Fe\n0.859672 0.905119 0.253005 Fe\n0.123954 0.122483 0.492812 O\n0.121711 0.123180 0.991501 O\n0.123931 0.622128 0.492437 O\n0.122096 0.620831 0.989594 O\n0.624800 0.123220 0.492729 O\n0.621755 0.123592 0.990118 O\n0.623732 0.622174 0.492393 O\n0.623364 0.621514 0.992443 O\n0.126810 0.373650 0.002472 O\n0.131285 0.377902 0.507249 O\n0.125583 0.875073 0.998972 O\n0.131920 0.877205 0.507483 O\n0.630639 0.377702 0.005729 O\n0.631854 0.377546 0.507035 O\n0.626554 0.874189 0.003477 O\n0.631130 0.878267 0.507346 O\n0.375014 0.121774 0.495112 O\n0.373738 0.120248 0.990939 O\n0.373986 0.620343 0.492424 O\n0.374982 0.621175 0.992609 O\n0.874185 0.120489 0.492758 O\n0.873229 0.121353 0.990297 O\n0.873649 0.620166 0.492510 O\n0.870398 0.617390 0.990253 O\n0.381157 0.375984 0.002954 O\n0.381998 0.380754 0.508256 O\n0.380128 0.875841 0.001870 O\n0.382808 0.881439 0.509509 O\n0.879979 0.378817 0.005328 O\n0.882029 0.380670 0.507531 O\n0.875892 0.876254 0.999962 O\n0.881532 0.880354 0.508013 O\n0.077180 0.096186 0.145417 O\n0.075036 0.084844 0.634926 O\n0.072550 0.584615 0.139839 O\n0.074539 0.584877 0.635088 O\n0.577188 0.098206 0.143475 O\n0.584556 0.095608 0.641114 O\n0.582503 0.595778 0.143479 O\n0.574729 0.584912 0.635067 O\n0.440220 0.401276 0.360286 O\n0.439457 0.415939 0.863529 O\n0.441162 0.912335 0.366937 O\n0.438582 0.914855 0.863215 O\n0.941164 0.404759 0.358519 O\n0.938247 0.414801 0.862897 O\n0.939686 0.902085 0.361922 O\n0.936622 0.916495 0.861907 O\n0.332490 0.308457 0.140766 O\n0.324040 0.301139 0.635702 O\n0.327292 0.813425 0.138242 O\n0.323538 0.798956 0.634656 O\n0.830722 0.306144 0.138668 O\n0.825672 0.301395 0.635197 O\n0.823821 0.796628 0.141121 O\n0.823067 0.801046 0.635010 O\n0.194801 0.209394 0.362958 O\n0.189607 0.198419 0.863163 O\n0.191921 0.704115 0.358805 O\n0.190013 0.697365 0.862484 O\n0.698371 0.207253 0.361518 O\n0.691669 0.204091 0.858343 O\n0.695387 0.706938 0.361218 O\n0.686487 0.697147 0.863041 O\n0.456710 0.054258 0.261605 O\n0.442172 0.057842 0.749040 O\n0.447863 0.561813 0.260657 O\n0.442092 0.560904 0.748646 O\n0.949017 0.054252 0.259847 O\n0.940392 0.058778 0.748779 O\n0.935083 0.564001 0.252282 O\n0.942952 0.561230 0.749003 O\n0.187573 0.439093 0.250945 O\n0.192593 0.437763 0.749356 O\n0.198672 0.947449 0.259317 O\n0.190381 0.934953 0.748968 O\n0.687265 0.438075 0.250427 O\n0.693700 0.440378 0.749264 O\n0.689880 0.939702 0.250670 O\n0.683712 0.933043 0.749428 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.868942442532914,
"density_atomic": 0.0696471155909867,
"volume": 2067.5658823498443,
"volume_molar": 8.646647759780809,
"formula_full": "Ba4 Sr28 Mn8 Fe24 O80",
"formula_reduced": "BaSr7Mn2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.67412988,
"energy_per_atom": -7.435237013055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.22612988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.6630153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.704000Z",
"spacegroup": 1
},
{
"id": "mp-1076487",
"created_at": "2022-09-04T14:45:23.868944Z",
"structure_string": "Sr28 Ca4 Mn4 Fe28 O80\n1.0\n0.000967 -0.013074 11.169278\n11.465600 0.006074 0.001014\n-5.725018 15.701570 -5.603447\nSr Ca Mn Fe O\n28 4 4 28 80\ndirect\n0.306201 0.061448 0.609031 Sr\n0.306695 0.559407 0.607957 Sr\n0.806750 0.064052 0.609042 Sr\n0.805596 0.564983 0.109318 Sr\n0.807277 0.561685 0.608174 Sr\n0.195796 0.434274 0.389666 Sr\n0.197998 0.438762 0.891546 Sr\n0.196283 0.936654 0.388737 Sr\n0.198234 0.937543 0.894079 Sr\n0.696185 0.435462 0.390446 Sr\n0.699184 0.440467 0.891546 Sr\n0.696210 0.936456 0.390332 Sr\n0.700198 0.938221 0.893930 Sr\n0.056231 0.294942 0.110071 Sr\n0.057487 0.297755 0.609644 Sr\n0.055593 0.794501 0.607443 Sr\n0.556641 0.294862 0.109889 Sr\n0.557717 0.299135 0.609465 Sr\n0.555387 0.794874 0.109991 Sr\n0.555857 0.795462 0.607089 Sr\n0.445415 0.203180 0.387957 Sr\n0.446681 0.202701 0.891808 Sr\n0.445028 0.703745 0.387959 Sr\n0.448890 0.702318 0.893223 Sr\n0.946023 0.202760 0.388644 Sr\n0.948778 0.205508 0.892447 Sr\n0.946079 0.704279 0.389405 Sr\n0.950373 0.704870 0.893512 Sr\n0.302151 0.066089 0.105553 Ca\n0.304090 0.566852 0.105013 Ca\n0.801710 0.066324 0.105505 Ca\n0.054456 0.787920 0.105879 Ca\n0.111828 0.596959 0.751142 Mn\n0.611701 0.600415 0.750973 Mn\n0.363371 0.405678 0.750865 Mn\n0.360408 0.902167 0.750685 Mn\n0.008317 0.002459 0.006909 Fe\n0.003983 0.999855 0.498861 Fe\n0.007231 0.502254 0.003724 Fe\n0.003654 0.498830 0.499411 Fe\n0.505717 0.002219 0.003947 Fe\n0.503647 0.000779 0.499616 Fe\n0.504524 0.500580 0.001310 Fe\n0.503673 0.499693 0.499755 Fe\n0.256844 0.252142 0.004518 Fe\n0.254531 0.249745 0.500768 Fe\n0.256012 0.751909 0.004473 Fe\n0.253183 0.749970 0.498939 Fe\n0.755321 0.250503 0.001445 Fe\n0.754020 0.249804 0.499833 Fe\n0.756924 0.752304 0.003836 Fe\n0.753276 0.749573 0.499158 Fe\n0.103008 0.085027 0.245134 Fe\n0.109541 0.086740 0.750945 Fe\n0.109015 0.592082 0.249038 Fe\n0.603751 0.088660 0.247244 Fe\n0.610239 0.089734 0.750641 Fe\n0.603725 0.589595 0.247998 Fe\n0.356461 0.409023 0.247266 Fe\n0.351179 0.907856 0.245363 Fe\n0.857369 0.407405 0.249214 Fe\n0.861425 0.412924 0.750898 Fe\n0.856927 0.912253 0.247352 Fe\n0.859061 0.908017 0.750856 Fe\n0.123555 0.121009 0.490665 O\n0.126222 0.121616 0.992738 O\n0.123280 0.621461 0.490988 O\n0.126749 0.623920 0.996305 O\n0.623874 0.121950 0.491191 O\n0.626757 0.122106 0.993042 O\n0.623508 0.622548 0.491691 O\n0.625760 0.624279 0.994068 O\n0.137473 0.382363 0.013648 O\n0.131295 0.376168 0.505658 O\n0.136737 0.880982 0.016406 O\n0.131293 0.877994 0.506681 O\n0.632889 0.377032 0.009023 O\n0.632120 0.376833 0.507160 O\n0.636540 0.882556 0.011917 O\n0.631902 0.878097 0.507764 O\n0.374115 0.119583 0.491373 O\n0.375228 0.121138 0.994704 O\n0.373272 0.620142 0.490969 O\n0.374834 0.620319 0.995184 O\n0.873887 0.119117 0.491030 O\n0.874651 0.118717 0.993661 O\n0.873139 0.619277 0.490154 O\n0.878530 0.622270 0.994610 O\n0.382955 0.384294 0.013563 O\n0.380497 0.378114 0.504356 O\n0.382629 0.884760 0.013206 O\n0.382674 0.880563 0.507262 O\n0.884386 0.381408 0.010505 O\n0.881037 0.378175 0.506106 O\n0.886668 0.883769 0.014784 O\n0.882242 0.880084 0.507576 O\n0.089049 0.098594 0.139095 O\n0.083774 0.094914 0.641096 O\n0.085493 0.603575 0.140988 O\n0.074851 0.584999 0.634995 O\n0.589101 0.096042 0.139420 O\n0.582326 0.096647 0.640324 O\n0.585874 0.596453 0.140139 O\n0.573475 0.586350 0.634663 O\n0.442309 0.406414 0.358026 O\n0.441748 0.413870 0.866971 O\n0.438057 0.907179 0.357387 O\n0.438771 0.913116 0.865734 O\n0.940918 0.403639 0.359352 O\n0.945657 0.405922 0.861675 O\n0.941572 0.906621 0.358020 O\n0.942256 0.902838 0.860940 O\n0.331886 0.283603 0.141090 O\n0.326593 0.298503 0.634280 O\n0.334340 0.783271 0.141028 O\n0.324117 0.799270 0.635893 O\n0.831912 0.286473 0.140775 O\n0.833816 0.295434 0.639747 O\n0.836380 0.792373 0.140443 O\n0.831298 0.793981 0.639966 O\n0.188667 0.199157 0.355836 O\n0.193303 0.205141 0.860178 O\n0.191320 0.706184 0.359847 O\n0.190107 0.701638 0.866984 O\n0.686543 0.203287 0.357955 O\n0.693576 0.206857 0.860607 O\n0.686898 0.704682 0.358974 O\n0.691355 0.703768 0.866834 O\n0.426596 0.056976 0.239936 O\n0.441439 0.054730 0.750861 O\n0.427465 0.558200 0.240589 O\n0.440331 0.566100 0.751076 O\n0.926865 0.062093 0.241062 O\n0.936592 0.059715 0.750874 O\n0.937493 0.556526 0.248583 O\n0.934397 0.565136 0.750924 O\n0.186059 0.441298 0.249222 O\n0.191075 0.444581 0.750698 O\n0.175181 0.929798 0.240987 O\n0.182643 0.933893 0.750861 O\n0.686182 0.441168 0.249810 O\n0.692573 0.443994 0.750657 O\n0.685188 0.940077 0.249626 O\n0.686819 0.937631 0.750567 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.689249365095999,
"density_atomic": 0.07163001810031623,
"volume": 2010.3303589611166,
"volume_molar": 8.407286385948035,
"formula_full": "Sr28 Ca4 Mn4 Fe28 O80",
"formula_reduced": "Sr7CaMnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1068.86149737,
"energy_per_atom": -7.422649287291667,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -944.06149737,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 155.6860103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.513000Z",
"spacegroup": 1
},
{
"id": "mp-1076175",
"created_at": "2022-09-04T14:45:14.895319Z",
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"elements": [
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"formula_full": "Sr16 Ca16 Co28 Cu4 O80",
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"updated_at": "2021-11-28T01:36:54.658000Z",
"spacegroup": 1
},
{
"id": "mp-23423",
"created_at": "2022-09-04T14:45:20.505973Z",
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],
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"density": 7.167712478189242,
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"formula_full": "Bi32 Mo16 O96",
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{
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"created_at": "2022-09-04T14:46:28.789221Z",
"structure_string": "K20 Na12 Ta24 Nb8 O80\n1.0\n-0.014175 -0.016057 11.431894\n11.470636 -0.025113 -0.013850\n-5.762660 15.836514 -5.730667\nK Na Ta Nb O\n20 12 24 8 80\ndirect\n0.307692 0.062870 0.120554 K\n0.308519 0.562123 0.121968 K\n0.809027 0.057551 0.119982 K\n0.808307 0.556707 0.120837 K\n0.814489 0.573001 0.625411 K\n0.188592 0.942571 0.380733 K\n0.191175 0.927048 0.877550 K\n0.691987 0.440159 0.381216 K\n0.682919 0.424969 0.879133 K\n0.687860 0.937653 0.378685 K\n0.691129 0.921561 0.877092 K\n0.057933 0.310422 0.121232 K\n0.058312 0.811166 0.120626 K\n0.558231 0.309570 0.121203 K\n0.559381 0.808844 0.122422 K\n0.438826 0.191903 0.380069 K\n0.439753 0.692794 0.379824 K\n0.442555 0.704279 0.890141 K\n0.941201 0.688844 0.381425 K\n0.937169 0.694986 0.875186 K\n0.297776 0.073308 0.606090 Na\n0.302981 0.567891 0.603216 Na\n0.799273 0.067810 0.603656 Na\n0.192132 0.433500 0.384059 Na\n0.194217 0.434346 0.895718 Na\n0.046216 0.284377 0.604971 Na\n0.060674 0.796722 0.613557 Na\n0.554124 0.294219 0.607157 Na\n0.560049 0.791944 0.613430 Na\n0.441376 0.206414 0.895383 Na\n0.944274 0.199762 0.384262 Na\n0.943744 0.209042 0.896874 Na\n0.996574 0.998791 0.996273 Ta\n0.001463 0.000531 0.502550 Ta\n0.997287 0.498291 0.998057 Ta\n0.004936 0.503109 0.505296 Ta\n0.498255 0.998765 0.997460 Ta\n0.501872 0.003057 0.504770 Ta\n0.496276 0.498768 0.998140 Ta\n0.502310 0.500904 0.502522 Ta\n0.246506 0.246752 0.997124 Ta\n0.251504 0.255017 0.503628 Ta\n0.246314 0.747267 0.997381 Ta\n0.254294 0.752440 0.503343 Ta\n0.747064 0.245979 0.998974 Ta\n0.753305 0.251554 0.501175 Ta\n0.748282 0.745109 0.998935 Ta\n0.753499 0.754844 0.505216 Ta\n0.115189 0.123452 0.251280 Ta\n0.119720 0.616826 0.251422 Ta\n0.629839 0.114658 0.250247 Ta\n0.629848 0.610603 0.251567 Ta\n0.369686 0.387171 0.251065 Ta\n0.368749 0.892212 0.250887 Ta\n0.880680 0.376710 0.253112 Ta\n0.876371 0.881199 0.251323 Ta\n0.090056 0.083293 0.747641 Nb\n0.145058 0.564806 0.749533 Nb\n0.589826 0.079767 0.748138 Nb\n0.589240 0.578185 0.746577 Nb\n0.344565 0.424978 0.748099 Nb\n0.383145 0.927756 0.747125 Nb\n0.864482 0.391289 0.748228 Nb\n0.885279 0.934391 0.748660 Nb\n0.124286 0.127382 0.502004 O\n0.118409 0.123895 0.995798 O\n0.129716 0.625556 0.501740 O\n0.120460 0.619454 0.993002 O\n0.625580 0.125532 0.501628 O\n0.618566 0.123036 0.995317 O\n0.626328 0.628369 0.503415 O\n0.621948 0.622626 0.999001 O\n0.122331 0.372598 0.997862 O\n0.129111 0.379464 0.507335 O\n0.123706 0.873067 0.998308 O\n0.132541 0.882019 0.513882 O\n0.618208 0.370827 0.997424 O\n0.629609 0.377320 0.507671 O\n0.625458 0.874971 0.001162 O\n0.628846 0.882059 0.509966 O\n0.374677 0.128504 0.502402 O\n0.370396 0.122456 0.993425 O\n0.374612 0.623133 0.498338 O\n0.369348 0.620862 0.997966 O\n0.874692 0.123149 0.494329 O\n0.869455 0.121405 0.994052 O\n0.880633 0.627986 0.503309 O\n0.871926 0.620157 0.996318 O\n0.368369 0.370634 0.993957 O\n0.376735 0.379871 0.506615 O\n0.375285 0.876290 0.001701 O\n0.379312 0.880453 0.508315 O\n0.872333 0.370577 0.999780 O\n0.883123 0.378142 0.508493 O\n0.873645 0.870880 0.997917 O\n0.876716 0.880469 0.505794 O\n0.060616 0.070975 0.127199 O\n0.056569 0.080248 0.630925 O\n0.063683 0.569701 0.128100 O\n0.083510 0.578413 0.635243 O\n0.563203 0.070806 0.126641 O\n0.560293 0.083151 0.632984 O\n0.560125 0.565424 0.126543 O\n0.561841 0.569008 0.629823 O\n0.436830 0.428312 0.374306 O\n0.429562 0.438173 0.867246 O\n0.435322 0.933588 0.375362 O\n0.437713 0.929984 0.865799 O\n0.940466 0.427330 0.376757 O\n0.931728 0.421059 0.870782 O\n0.940667 0.925018 0.375354 O\n0.936837 0.934114 0.867279 O\n0.309930 0.308643 0.125873 O\n0.315382 0.309850 0.632445 O\n0.309333 0.809626 0.127282 O\n0.332602 0.801184 0.633770 O\n0.811132 0.303516 0.126965 O\n0.822856 0.293804 0.626963 O\n0.813746 0.804700 0.127683 O\n0.826327 0.814141 0.631363 O\n0.184904 0.200493 0.375984 O\n0.176387 0.182949 0.866684 O\n0.186257 0.698578 0.376483 O\n0.194039 0.685184 0.867587 O\n0.687069 0.196814 0.373537 O\n0.676448 0.180382 0.866761 O\n0.686483 0.693634 0.374880 O\n0.675809 0.673037 0.868023 O\n0.500358 0.000471 0.250871 O\n0.414050 0.099433 0.747707 O\n0.499063 0.497418 0.250517 O\n0.414988 0.579739 0.738358 O\n0.995558 0.006843 0.254096 O\n0.915967 0.106909 0.748906 O\n0.998030 0.500276 0.252572 O\n0.975620 0.517735 0.749583 O\n0.242596 0.495830 0.255035 O\n0.169096 0.391132 0.748772 O\n0.244167 0.003586 0.252407 O\n0.205548 0.954759 0.739076 O\n0.753412 0.498647 0.251545 O\n0.700457 0.442115 0.738754 O\n0.753868 0.001928 0.252482 O\n0.701832 0.951374 0.739058 O\n",
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"elements": [
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"formula_full": "K20 Na12 Ta24 Nb8 O80",
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"updated_at": "2021-11-28T01:37:37.604000Z",
"spacegroup": 1
},
{
"id": "mp-559568",
"created_at": "2022-09-04T14:46:28.707347Z",
"structure_string": "K32 Se32 O80\n1.0\n9.983398 0.000000 0.000000\n0.000000 10.873815 0.000000\n0.000000 0.000000 25.743342\nK Se O\n32 32 80\ndirect\n0.525088 0.495611 0.870256 K\n0.000528 0.791521 0.992155 K\n0.474912 0.504389 0.129744 K\n0.107529 0.496848 0.125899 K\n0.459377 0.752458 0.744940 K\n0.540623 0.247542 0.255060 K\n0.500528 0.708479 0.992155 K\n0.499472 0.791521 0.492155 K\n0.999472 0.708479 0.492155 K\n0.500528 0.208479 0.507845 K\n0.974912 0.495611 0.370256 K\n0.974912 0.995611 0.129744 K\n0.959377 0.747542 0.744940 K\n0.892471 0.503152 0.874101 K\n0.959377 0.247542 0.755060 K\n0.459377 0.252458 0.755060 K\n0.607529 0.503152 0.374101 K\n0.107529 0.996848 0.374101 K\n0.025088 0.504389 0.629744 K\n0.000528 0.291521 0.507845 K\n0.040623 0.252458 0.255060 K\n0.540623 0.747542 0.244940 K\n0.392471 0.996848 0.874101 K\n0.474912 0.004389 0.370256 K\n0.040623 0.752458 0.244940 K\n0.607529 0.003152 0.125899 K\n0.999472 0.208479 0.007845 K\n0.525088 0.995611 0.629744 K\n0.892471 0.003152 0.625899 K\n0.392471 0.496848 0.625899 K\n0.025088 0.004389 0.870256 K\n0.499472 0.291521 0.007845 K\n0.286872 0.491737 0.486928 Se\n0.713128 0.508263 0.513072 Se\n0.326123 0.296612 0.388216 Se\n0.303476 0.201954 0.139255 Se\n0.214204 0.004319 0.739223 Se\n0.713128 0.008263 0.986928 Se\n0.803476 0.298046 0.139255 Se\n0.714204 0.495681 0.739223 Se\n0.785796 0.495681 0.239223 Se\n0.785796 0.995681 0.260777 Se\n0.214204 0.504319 0.760777 Se\n0.173877 0.796612 0.611784 Se\n0.826123 0.203388 0.388216 Se\n0.286872 0.991737 0.013072 Se\n0.786872 0.508263 0.013072 Se\n0.285796 0.504319 0.260777 Se\n0.826123 0.703388 0.111784 Se\n0.213128 0.991737 0.513072 Se\n0.213128 0.491737 0.986928 Se\n0.173877 0.296612 0.888216 Se\n0.303476 0.701954 0.360745 Se\n0.786872 0.008263 0.486928 Se\n0.803476 0.798046 0.360745 Se\n0.196524 0.701954 0.860745 Se\n0.673877 0.703388 0.611784 Se\n0.696524 0.298046 0.639255 Se\n0.696524 0.798046 0.860745 Se\n0.285796 0.004319 0.239223 Se\n0.326123 0.796612 0.111784 Se\n0.196524 0.201954 0.639255 Se\n0.673877 0.203388 0.888216 Se\n0.714204 0.995681 0.760777 Se\n0.526265 0.721618 0.642530 O\n0.117634 0.590628 0.812679 O\n0.263259 0.321527 0.178083 O\n0.550765 0.760347 0.889500 O\n0.196241 0.668222 0.576049 O\n0.803759 0.331778 0.423951 O\n0.135756 0.991076 0.042783 O\n0.949235 0.760347 0.389500 O\n0.603249 0.591470 0.561218 O\n0.303759 0.168222 0.423951 O\n0.284689 0.106778 0.288273 O\n0.215311 0.606778 0.711727 O\n0.617634 0.909372 0.812679 O\n0.873054 0.996707 0.783966 O\n0.449235 0.239653 0.110500 O\n0.784689 0.893222 0.211727 O\n0.696241 0.831778 0.576049 O\n0.364244 0.491076 0.957217 O\n0.396751 0.408530 0.438782 O\n0.635756 0.508924 0.042783 O\n0.396751 0.908530 0.061218 O\n0.763259 0.178473 0.178083 O\n0.026265 0.278382 0.857470 O\n0.364244 0.991076 0.542783 O\n0.263259 0.821527 0.321917 O\n0.763259 0.678473 0.321917 O\n0.778035 0.112932 0.535003 O\n0.896751 0.091470 0.438782 O\n0.896751 0.591470 0.061218 O\n0.721965 0.612932 0.464997 O\n0.236741 0.321527 0.678083 O\n0.635756 0.008924 0.457217 O\n0.221965 0.887068 0.464997 O\n0.626946 0.496707 0.216034 O\n0.882366 0.909372 0.312679 O\n0.050765 0.239653 0.610500 O\n0.126946 0.503293 0.283966 O\n0.864244 0.008924 0.957217 O\n0.736741 0.678473 0.821917 O\n0.803759 0.831778 0.076049 O\n0.626946 0.996707 0.283966 O\n0.284689 0.606778 0.211727 O\n0.973735 0.721618 0.142530 O\n0.696241 0.331778 0.923951 O\n0.236741 0.821527 0.821917 O\n0.382366 0.590628 0.312679 O\n0.473735 0.278382 0.357470 O\n0.882366 0.409372 0.187321 O\n0.215311 0.106778 0.788273 O\n0.784689 0.393222 0.288273 O\n0.973735 0.221618 0.357470 O\n0.278035 0.387068 0.535003 O\n0.526265 0.221618 0.857470 O\n0.736741 0.178473 0.678083 O\n0.864244 0.508924 0.542783 O\n0.103249 0.908530 0.561218 O\n0.873054 0.496707 0.716034 O\n0.026265 0.778382 0.642530 O\n0.449235 0.739653 0.389500 O\n0.303759 0.668222 0.076049 O\n0.373054 0.503293 0.783966 O\n0.196241 0.168222 0.923951 O\n0.373054 0.003293 0.716034 O\n0.382366 0.090628 0.187321 O\n0.117634 0.090628 0.687321 O\n0.949235 0.260347 0.110500 O\n0.278035 0.887068 0.964997 O\n0.221965 0.387068 0.035003 O\n0.126946 0.003293 0.216034 O\n0.550765 0.260347 0.610500 O\n0.050765 0.739653 0.889500 O\n0.778035 0.612932 0.964997 O\n0.721965 0.112932 0.035003 O\n0.103249 0.408530 0.938782 O\n0.715311 0.893222 0.711727 O\n0.603249 0.091470 0.938782 O\n0.715311 0.393222 0.788273 O\n0.135756 0.491076 0.457217 O\n0.617634 0.409372 0.687321 O\n0.473735 0.778382 0.142530 O\n",
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"formula_full": "K32 Se32 O80",
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},
{
"id": "mp-1247573",
"created_at": "2022-09-04T14:46:40.925368Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.8488750138511585,
"density_atomic": 0.07446316808668049,
"volume": 1933.8419744963528,
"volume_molar": 8.087408734731504,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
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"energy": -1130.54997389,
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"energy_uncorrected": -1028.88597389,
"band_gap": 0.1164999999999998,
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"total_magnetization": 116.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.939000Z",
"spacegroup": 1
},
{
"id": "mp-555563",
"created_at": "2022-09-04T14:44:53.670588Z",
"structure_string": "P8 H48 C16 S16 N8 Cl16 O32\n1.0\n7.829641 0.000000 0.000000\n0.000000 11.385727 0.000000\n0.000000 5.177052 24.114053\nP H C S N Cl O\n8 48 16 16 8 16 32\ndirect\n0.789619 0.456625 0.307657 P\n0.254166 0.557225 0.192211 P\n0.754166 0.942775 0.807789 P\n0.745834 0.442775 0.807789 P\n0.289619 0.043375 0.692343 P\n0.710381 0.956625 0.307657 P\n0.210381 0.543375 0.692343 P\n0.245834 0.057225 0.192211 P\n0.870336 0.908652 0.145950 H\n0.804566 0.960905 0.455052 H\n0.663262 0.685068 0.921017 H\n0.304566 0.539095 0.544948 H\n0.899008 0.409035 0.486489 H\n0.630669 0.171870 0.955228 H\n0.370336 0.591348 0.854050 H\n0.823689 0.187865 0.993719 H\n0.619657 0.478106 0.072504 H\n0.303180 0.998846 0.886750 H\n0.171981 0.275523 0.311912 H\n0.836083 0.798735 0.615651 H\n0.323689 0.312135 0.006281 H\n0.203579 0.171806 0.490449 H\n0.336083 0.701265 0.384349 H\n0.844763 0.205874 0.641950 H\n0.176311 0.812135 0.006281 H\n0.328019 0.775523 0.311912 H\n0.695434 0.460905 0.455052 H\n0.380343 0.521894 0.927496 H\n0.344763 0.294126 0.358050 H\n0.796421 0.828194 0.509551 H\n0.196820 0.498846 0.886750 H\n0.600992 0.909035 0.486489 H\n0.119657 0.021894 0.927496 H\n0.880343 0.978106 0.072504 H\n0.296421 0.671806 0.490449 H\n0.195434 0.039095 0.544948 H\n0.399008 0.090965 0.513511 H\n0.663917 0.298735 0.615651 H\n0.100992 0.590965 0.513511 H\n0.655237 0.705874 0.641950 H\n0.828019 0.724477 0.688088 H\n0.671981 0.224477 0.688088 H\n0.336738 0.314932 0.078983 H\n0.836738 0.185068 0.921017 H\n0.869331 0.671870 0.955228 H\n0.629664 0.408652 0.145950 H\n0.129664 0.091348 0.854050 H\n0.130669 0.328130 0.044772 H\n0.803180 0.501154 0.113250 H\n0.369331 0.828130 0.044772 H\n0.155237 0.794126 0.358050 H\n0.163917 0.201265 0.384349 H\n0.703579 0.328194 0.509551 H\n0.696820 0.001154 0.113250 H\n0.163262 0.814932 0.078983 H\n0.676311 0.687865 0.993719 H\n0.706626 0.219182 0.645631 C\n0.206626 0.280818 0.354369 C\n0.664381 0.486573 0.113612 C\n0.335619 0.513427 0.886388 C\n0.227566 0.617072 0.525624 C\n0.772434 0.382928 0.474376 C\n0.258795 0.289045 0.046558 C\n0.727566 0.882928 0.474376 C\n0.758795 0.210955 0.953442 C\n0.241205 0.789045 0.046558 C\n0.793374 0.719182 0.645631 C\n0.272434 0.117072 0.525624 C\n0.835619 0.986573 0.113612 C\n0.293374 0.780818 0.354369 C\n0.164381 0.013427 0.886388 C\n0.741205 0.710955 0.953442 C\n0.891657 0.590434 0.629388 S\n0.574068 0.617104 0.130600 S\n0.297585 0.212351 0.573374 S\n0.608343 0.090434 0.629388 S\n0.757806 0.869612 0.938500 S\n0.797585 0.287649 0.426626 S\n0.202415 0.712351 0.573374 S\n0.257806 0.630388 0.061500 S\n0.702415 0.787649 0.426626 S\n0.425932 0.382896 0.869400 S\n0.242194 0.130388 0.061500 S\n0.108343 0.409566 0.370612 S\n0.074068 0.882896 0.869400 S\n0.925932 0.117104 0.130600 S\n0.742194 0.369612 0.938500 S\n0.391657 0.909566 0.370612 S\n0.853656 0.902694 0.873058 N\n0.609289 0.881365 0.368718 N\n0.890711 0.381365 0.368718 N\n0.353656 0.597306 0.126942 N\n0.146344 0.097306 0.126942 N\n0.646344 0.402694 0.873058 N\n0.109289 0.618635 0.631282 N\n0.390711 0.118635 0.631282 N\n0.320829 0.684069 0.721843 Cl\n0.875623 0.600093 0.812780 Cl\n0.576146 0.524323 0.339788 Cl\n0.452573 0.173362 0.182001 Cl\n0.547427 0.826638 0.817999 Cl\n0.624377 0.100093 0.812780 Cl\n0.047427 0.673362 0.182001 Cl\n0.952573 0.326638 0.817999 Cl\n0.076146 0.975677 0.660212 Cl\n0.375623 0.899907 0.187220 Cl\n0.923854 0.024323 0.339788 Cl\n0.124377 0.399907 0.187220 Cl\n0.820829 0.815931 0.278157 Cl\n0.679171 0.315931 0.278157 Cl\n0.423854 0.475677 0.660212 Cl\n0.179171 0.184069 0.721843 Cl\n0.876823 0.907504 0.976111 O\n0.862947 0.488246 0.674241 O\n0.632651 0.254797 0.408824 O\n0.849702 0.582977 0.573341 O\n0.637053 0.988246 0.674241 O\n0.623177 0.407504 0.976111 O\n0.618294 0.720634 0.088357 O\n0.118294 0.779366 0.911643 O\n0.376823 0.592496 0.023889 O\n0.381706 0.279366 0.911643 O\n0.421498 0.304759 0.552653 O\n0.881706 0.220634 0.088357 O\n0.909976 0.422237 0.931394 O\n0.367349 0.745203 0.591176 O\n0.123177 0.092496 0.023889 O\n0.590024 0.922237 0.931394 O\n0.409976 0.077763 0.068606 O\n0.150298 0.417023 0.426659 O\n0.106554 0.882763 0.811863 O\n0.606554 0.617237 0.188137 O\n0.078502 0.804759 0.552653 O\n0.393446 0.382763 0.811863 O\n0.578502 0.695241 0.447347 O\n0.362947 0.011754 0.325759 O\n0.137053 0.511754 0.325759 O\n0.893446 0.117237 0.188137 O\n0.650298 0.082977 0.573341 O\n0.090024 0.577763 0.068606 O\n0.921498 0.195241 0.447347 O\n0.867349 0.754797 0.408824 O\n0.349702 0.917023 0.426659 O\n0.132651 0.245203 0.591176 O\n",
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"elements": [
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"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-S",
"density": 1.6937469195950663,
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"volume_molar": 8.990031992724331,
"formula_full": "P8 H48 C16 S16 N8 Cl16 O32",
"formula_reduced": "PH6C2S2N(ClO2)2",
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"energy": -783.25087265,
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"updated_at": "2021-11-28T01:36:39.673000Z",
"spacegroup": 14
},
{
"id": "mp-581212",
"created_at": "2022-09-04T14:44:58.362330Z",
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"updated_at": "2021-11-28T01:36:51.247000Z",
"spacegroup": 14
},
{
"id": "mp-1099931",
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"structure_string": "La24 Sm8 V20 Cr12 O80\n1.0\n0.020419 0.008826 10.987185\n11.326668 0.023682 0.020988\n-5.643291 16.048720 -5.491205\nLa Sm V Cr O\n24 8 20 12 80\ndirect\n0.310051 0.062204 0.620220 La\n0.311694 0.558847 0.623953 La\n0.808400 0.059606 0.617611 La\n0.812229 0.561020 0.622130 La\n0.195518 0.435657 0.383949 La\n0.185317 0.441708 0.875899 La\n0.193685 0.940509 0.379296 La\n0.695094 0.436540 0.380782 La\n0.693597 0.938856 0.378221 La\n0.690859 0.940603 0.878469 La\n0.062102 0.311651 0.122135 La\n0.069030 0.309710 0.617978 La\n0.064544 0.815058 0.624160 La\n0.563452 0.311708 0.121060 La\n0.560069 0.313924 0.624633 La\n0.562280 0.812080 0.120889 La\n0.561229 0.814070 0.624862 La\n0.449958 0.192599 0.386301 La\n0.428315 0.183652 0.876510 La\n0.448938 0.693797 0.386153 La\n0.436075 0.683749 0.876612 La\n0.926254 0.182748 0.374603 La\n0.944866 0.186292 0.879202 La\n0.932545 0.685433 0.374614 La\n0.301499 0.059495 0.108436 Sm\n0.303708 0.557107 0.110026 Sm\n0.800884 0.059710 0.117971 Sm\n0.804124 0.559000 0.120002 Sm\n0.188946 0.937740 0.879495 Sm\n0.690213 0.439758 0.881324 Sm\n0.058161 0.807808 0.118761 Sm\n0.937361 0.692950 0.882065 Sm\n0.001441 0.996475 0.496952 V\n0.253706 0.250271 0.002064 V\n0.250795 0.248805 0.496091 V\n0.753334 0.250479 0.503467 V\n0.107612 0.115811 0.247431 V\n0.116887 0.132366 0.749696 V\n0.110746 0.618650 0.249922 V\n0.116151 0.634421 0.751749 V\n0.606994 0.134033 0.246490 V\n0.615413 0.131558 0.752274 V\n0.611151 0.634322 0.248361 V\n0.623109 0.629533 0.752507 V\n0.379806 0.389434 0.251921 V\n0.369408 0.367963 0.752723 V\n0.374240 0.886374 0.247616 V\n0.366049 0.867536 0.750436 V\n0.864296 0.367756 0.248712 V\n0.873906 0.376131 0.753851 V\n0.862749 0.867693 0.245101 V\n0.870524 0.871400 0.751143 V\n0.003530 0.998503 0.001611 Cr\n0.002128 0.502758 0.001880 Cr\n0.001875 0.503007 0.500290 Cr\n0.503151 0.996777 0.998575 Cr\n0.501867 0.996669 0.499954 Cr\n0.506122 0.500401 0.000772 Cr\n0.503773 0.502600 0.502772 Cr\n0.252225 0.750597 0.001503 Cr\n0.251076 0.748110 0.498235 Cr\n0.753501 0.251214 0.999728 Cr\n0.755466 0.749086 0.000003 Cr\n0.753344 0.748472 0.500629 Cr\n0.105626 0.107249 0.466984 O\n0.114706 0.100270 0.971002 O\n0.110259 0.613376 0.469379 O\n0.110637 0.616450 0.973859 O\n0.614253 0.102974 0.474476 O\n0.611440 0.113876 0.971295 O\n0.617982 0.611225 0.476207 O\n0.615538 0.610768 0.970045 O\n0.138422 0.394060 0.029549 O\n0.139958 0.395864 0.524731 O\n0.138256 0.883311 0.027942 O\n0.140165 0.885495 0.521687 O\n0.644068 0.389280 0.027146 O\n0.637500 0.392136 0.530886 O\n0.643657 0.886355 0.026895 O\n0.636245 0.880279 0.523579 O\n0.366729 0.105080 0.476455 O\n0.359524 0.097046 0.972356 O\n0.365129 0.612597 0.475262 O\n0.363721 0.610230 0.978109 O\n0.864051 0.105098 0.476656 O\n0.866897 0.112320 0.976945 O\n0.863369 0.612395 0.473027 O\n0.862592 0.608735 0.969898 O\n0.396136 0.398487 0.032545 O\n0.392170 0.395329 0.528174 O\n0.390051 0.890077 0.028714 O\n0.389472 0.885110 0.525336 O\n0.888482 0.396533 0.030058 O\n0.893023 0.396515 0.529785 O\n0.892810 0.892920 0.032854 O\n0.889582 0.885779 0.525402 O\n0.086420 0.103531 0.124511 O\n0.070726 0.101952 0.622783 O\n0.079281 0.607964 0.125656 O\n0.065274 0.608417 0.623752 O\n0.577051 0.101236 0.120024 O\n0.570912 0.101199 0.623673 O\n0.584126 0.605453 0.122596 O\n0.567451 0.607201 0.625482 O\n0.443059 0.398934 0.377342 O\n0.453565 0.394795 0.879481 O\n0.434397 0.895639 0.372383 O\n0.447836 0.891065 0.877109 O\n0.937874 0.393889 0.377245 O\n0.945587 0.394913 0.876002 O\n0.933304 0.891288 0.371436 O\n0.946191 0.893023 0.878589 O\n0.318897 0.270049 0.131391 O\n0.310543 0.271918 0.625284 O\n0.313943 0.766953 0.124899 O\n0.310479 0.768337 0.622027 O\n0.815491 0.263832 0.121710 O\n0.815305 0.278968 0.635270 O\n0.826752 0.760340 0.120704 O\n0.816781 0.769713 0.623509 O\n0.211890 0.218535 0.365264 O\n0.194398 0.235204 0.875126 O\n0.202088 0.726483 0.372080 O\n0.199975 0.734322 0.879344 O\n0.691557 0.224540 0.374086 O\n0.706746 0.235739 0.877645 O\n0.690647 0.728742 0.376909 O\n0.709792 0.733585 0.878184 O\n0.419159 0.065227 0.241793 O\n0.445724 0.039387 0.749182 O\n0.421487 0.568780 0.243583 O\n0.453319 0.538468 0.751525 O\n0.930816 0.040925 0.240529 O\n0.943087 0.045213 0.747389 O\n0.936284 0.537748 0.241690 O\n0.951179 0.545529 0.760695 O\n0.194320 0.447993 0.252819 O\n0.199586 0.462280 0.749167 O\n0.186031 0.940041 0.244218 O\n0.198910 0.961386 0.757631 O\n0.691333 0.460326 0.250726 O\n0.703575 0.456583 0.757068 O\n0.689874 0.960200 0.248479 O\n0.699161 0.960141 0.751992 O\n",
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}
]
}