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{
"count": 146323,
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"results": [
{
"id": "mp-1247570",
"created_at": "2022-09-04T14:46:06.327389Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.898501707868287,
"density_atomic": 0.07690562307133553,
"volume": 1924.4366548167654,
"volume_molar": 7.830559742574388,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O84",
"formula_reduced": "SrCa7Ti2Mn6O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1174.63792823,
"energy_per_atom": -7.93674275831081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.89792823,
"band_gap": 0.0780999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.481000Z",
"spacegroup": 1
},
{
"id": "mp-729062",
"created_at": "2022-09-04T14:45:21.498817Z",
"structure_string": "Mg28 Si32 O96\n1.0\n5.341044 0.000000 0.000000\n0.000000 18.281548 0.000000\n0.000000 0.000000 18.830370\nMg Si O\n28 32 96\ndirect\n0.607857 0.657415 0.124941 Mg\n0.892143 0.842585 0.624941 Mg\n0.392143 0.157415 0.875059 Mg\n0.107857 0.342585 0.375059 Mg\n0.392143 0.342585 0.875059 Mg\n0.107857 0.157415 0.375059 Mg\n0.607857 0.842585 0.124941 Mg\n0.892143 0.657415 0.624941 Mg\n0.107211 0.570943 0.124610 Mg\n0.392789 0.929057 0.624610 Mg\n0.892789 0.070943 0.875390 Mg\n0.607211 0.429057 0.375390 Mg\n0.892789 0.429057 0.875390 Mg\n0.607211 0.070943 0.375390 Mg\n0.107211 0.929057 0.124610 Mg\n0.392789 0.570943 0.624610 Mg\n0.108815 0.750000 0.126105 Mg\n0.391185 0.750000 0.626105 Mg\n0.891185 0.250000 0.873895 Mg\n0.608815 0.250000 0.373895 Mg\n0.608511 0.492537 0.125500 Mg\n0.891489 0.007463 0.625500 Mg\n0.391489 0.992537 0.874500 Mg\n0.108511 0.507463 0.374500 Mg\n0.391489 0.507463 0.874500 Mg\n0.108511 0.992537 0.374500 Mg\n0.608511 0.007463 0.125500 Mg\n0.891489 0.492537 0.625500 Mg\n0.427773 0.334379 0.231740 Si\n0.072227 0.165621 0.731740 Si\n0.572227 0.834379 0.768260 Si\n0.927773 0.665621 0.268260 Si\n0.572227 0.665621 0.768260 Si\n0.927773 0.834379 0.268260 Si\n0.427773 0.165621 0.231740 Si\n0.072227 0.334379 0.731740 Si\n0.725127 0.333450 0.017281 Si\n0.774873 0.166550 0.517281 Si\n0.274873 0.833450 0.982719 Si\n0.225127 0.666550 0.482719 Si\n0.274873 0.666550 0.982719 Si\n0.225127 0.833450 0.482719 Si\n0.725127 0.166550 0.017281 Si\n0.774873 0.333450 0.517281 Si\n0.930362 0.420506 0.227385 Si\n0.569638 0.079494 0.727385 Si\n0.069638 0.920506 0.772615 Si\n0.430362 0.579494 0.272615 Si\n0.069638 0.579494 0.772615 Si\n0.430362 0.920506 0.272615 Si\n0.930362 0.079494 0.227385 Si\n0.569638 0.420506 0.727385 Si\n0.225257 0.418315 0.024270 Si\n0.274743 0.081685 0.524270 Si\n0.774743 0.918315 0.975730 Si\n0.725257 0.581685 0.475730 Si\n0.774743 0.581685 0.975730 Si\n0.725257 0.918315 0.475730 Si\n0.225257 0.081685 0.024270 Si\n0.274743 0.418315 0.524270 Si\n0.056328 0.338229 0.818386 O\n0.443672 0.161771 0.318386 O\n0.943672 0.838229 0.181614 O\n0.556328 0.661771 0.681614 O\n0.943672 0.661771 0.181614 O\n0.556328 0.838229 0.681614 O\n0.056328 0.161771 0.818386 O\n0.443672 0.338229 0.318386 O\n0.269595 0.661900 0.069430 O\n0.230405 0.838100 0.569430 O\n0.730405 0.161900 0.930570 O\n0.769595 0.338100 0.430570 O\n0.730405 0.338100 0.930570 O\n0.769595 0.161900 0.430570 O\n0.269595 0.838100 0.069430 O\n0.230405 0.661900 0.569430 O\n0.435363 0.574480 0.185350 O\n0.064637 0.925520 0.685350 O\n0.564637 0.074480 0.814650 O\n0.935363 0.425520 0.314650 O\n0.564637 0.425520 0.814650 O\n0.935363 0.074480 0.314650 O\n0.435363 0.925520 0.185350 O\n0.064637 0.574480 0.685350 O\n0.776155 0.573857 0.063286 O\n0.723845 0.926143 0.563286 O\n0.223845 0.073857 0.936714 O\n0.276155 0.426143 0.436714 O\n0.223845 0.426143 0.936714 O\n0.276155 0.073857 0.436714 O\n0.776155 0.926143 0.063286 O\n0.723845 0.573857 0.563286 O\n0.462212 0.750000 0.171569 O\n0.037788 0.750000 0.671569 O\n0.537788 0.250000 0.828431 O\n0.962212 0.250000 0.328431 O\n0.244439 0.250000 0.920685 O\n0.255561 0.250000 0.420685 O\n0.755561 0.750000 0.079315 O\n0.744439 0.750000 0.579315 O\n0.923170 0.497369 0.185660 O\n0.576830 0.002631 0.685660 O\n0.076830 0.997369 0.814340 O\n0.423170 0.502631 0.314340 O\n0.076830 0.502631 0.814340 O\n0.423170 0.997369 0.314340 O\n0.923170 0.002631 0.185660 O\n0.576830 0.497369 0.685660 O\n0.292390 0.491903 0.067700 O\n0.207610 0.008097 0.567700 O\n0.707610 0.991903 0.932300 O\n0.792390 0.508097 0.432300 O\n0.707610 0.508097 0.932300 O\n0.792390 0.991903 0.432300 O\n0.292390 0.008097 0.067700 O\n0.207610 0.491903 0.567700 O\n0.657017 0.384908 0.198438 O\n0.842983 0.115092 0.698438 O\n0.342983 0.884908 0.801562 O\n0.157017 0.615092 0.301562 O\n0.342983 0.615092 0.801562 O\n0.157017 0.884908 0.301562 O\n0.657017 0.115092 0.198438 O\n0.842983 0.384908 0.698438 O\n0.944756 0.387797 0.049198 O\n0.555244 0.112203 0.549198 O\n0.055244 0.887797 0.950802 O\n0.444756 0.612203 0.450802 O\n0.055244 0.612203 0.950802 O\n0.444756 0.887797 0.450802 O\n0.944756 0.112203 0.049198 O\n0.555244 0.387797 0.549198 O\n0.163054 0.132479 0.202454 O\n0.336946 0.367521 0.702454 O\n0.836946 0.632479 0.797546 O\n0.663054 0.867521 0.297546 O\n0.836946 0.867521 0.797546 O\n0.663054 0.632479 0.297546 O\n0.163054 0.367521 0.202454 O\n0.336946 0.132479 0.702454 O\n0.450518 0.359873 0.046797 O\n0.049482 0.140127 0.546797 O\n0.549482 0.859873 0.953203 O\n0.950518 0.640127 0.453203 O\n0.549482 0.640127 0.953203 O\n0.950518 0.859873 0.453203 O\n0.450518 0.140127 0.046797 O\n0.049482 0.359873 0.546797 O\n0.458480 0.250000 0.204293 O\n0.041520 0.250000 0.704293 O\n0.541520 0.750000 0.795707 O\n0.958480 0.750000 0.295707 O\n0.776711 0.250000 0.044605 O\n0.723289 0.250000 0.544605 O\n0.223289 0.750000 0.955395 O\n0.276711 0.750000 0.455395 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.813452714446362,
"density_atomic": 0.08484507188071996,
"volume": 1838.6453867269238,
"volume_molar": 7.097808542688571,
"formula_full": "Mg28 Si32 O96",
"formula_reduced": "Mg7(SiO3)8",
"formula_anonymous": "A7B8C24",
"energy": -1174.68103201,
"energy_per_atom": -7.530006615448719,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1108.72903201,
"band_gap": 0.2745000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.4224886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.428000Z",
"spacegroup": 62
},
{
"id": "mp-662803",
"created_at": "2022-09-04T14:40:26.507370Z",
"structure_string": "K12 Ba6 Ge48 O108\n1.0\n5.953982 -10.312600 0.000000\n5.953982 10.312600 0.000000\n0.000000 0.000000 19.586866\nK Ba Ge O\n12 6 48 108\ndirect\n0.662679 0.998298 0.539349 K\n0.001702 0.664382 0.539349 K\n0.998298 0.335618 0.460651 K\n0.664382 0.662679 0.460651 K\n0.335618 0.998298 0.039349 K\n0.001702 0.337321 0.039349 K\n0.337321 0.335618 0.960651 K\n0.662679 0.664382 0.039349 K\n0.664382 0.001702 0.960651 K\n0.335618 0.337321 0.539349 K\n0.337321 0.001702 0.460651 K\n0.998298 0.662679 0.960651 K\n0.335134 0.000000 0.250000 Ba\n0.664866 0.000000 0.750000 Ba\n0.664866 0.664866 0.250000 Ba\n0.335134 0.335134 0.750000 Ba\n0.000000 0.335134 0.250000 Ba\n0.000000 0.664866 0.750000 Ba\n0.144817 0.661552 0.149241 Ge\n0.338448 0.855183 0.649241 Ge\n0.661552 0.516735 0.850759 Ge\n0.154849 0.666419 0.391264 Ge\n0.177807 0.003605 0.872675 Ge\n0.003605 0.825798 0.127325 Ge\n0.174202 0.177807 0.127325 Ge\n0.003605 0.177807 0.627325 Ge\n0.177807 0.174202 0.372675 Ge\n0.333333 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{
"id": "mp-1076557",
"created_at": "2022-09-04T14:41:50.418691Z",
"structure_string": "Sr20 Ca12 Ti20 Mn12 O80\n1.0\n0.014781 -0.021786 11.136447\n11.394656 0.009190 0.015060\n-5.692284 15.729049 -5.605613\nSr Ca Ti Mn O\n20 12 20 12 80\ndirect\n0.309292 0.060644 0.610421 Sr\n0.311286 0.557714 0.611696 Sr\n0.807290 0.062952 0.609230 Sr\n0.808195 0.559073 0.613747 Sr\n0.198015 0.433989 0.387354 Sr\n0.198945 0.440591 0.891280 Sr\n0.695745 0.434419 0.389799 Sr\n0.693414 0.936009 0.383707 Sr\n0.695489 0.937098 0.891784 Sr\n0.056670 0.296428 0.611775 Sr\n0.058661 0.806092 0.614373 Sr\n0.561691 0.298662 0.611634 Sr\n0.561702 0.800809 0.611937 Sr\n0.444457 0.200376 0.384630 Sr\n0.445777 0.198761 0.890808 Sr\n0.445041 0.701137 0.385783 Sr\n0.448054 0.704743 0.893476 Sr\n0.942756 0.200921 0.385835 Sr\n0.949878 0.197542 0.889886 Sr\n0.947018 0.705354 0.388041 Sr\n0.304149 0.067923 0.108490 Ca\n0.302638 0.565772 0.104239 Ca\n0.798406 0.067909 0.105192 Ca\n0.802715 0.567150 0.102027 Ca\n0.196550 0.931628 0.391869 Ca\n0.204875 0.936962 0.896472 Ca\n0.696429 0.441294 0.892654 Ca\n0.055992 0.285998 0.104126 Ca\n0.052546 0.788494 0.106112 Ca\n0.547846 0.283622 0.101430 Ca\n0.554160 0.793571 0.109218 Ca\n0.947227 0.704938 0.894798 Ca\n0.006310 0.994492 0.998129 Ti\n0.003325 0.999089 0.496077 Ti\n0.002979 0.495123 0.995429 Ti\n0.005710 0.504303 0.504053 Ti\n0.506890 0.001251 0.006500 Ti\n0.501224 0.998873 0.495526 Ti\n0.506966 0.498071 0.999099 Ti\n0.504317 0.499980 0.498811 Ti\n0.256786 0.251958 0.004390 Ti\n0.256368 0.249391 0.504141 Ti\n0.257316 0.755938 0.007092 Ti\n0.258878 0.751939 0.508868 Ti\n0.756011 0.254789 0.000619 Ti\n0.752270 0.248061 0.497371 Ti\n0.759793 0.752943 0.005125 Ti\n0.757564 0.750681 0.505084 Ti\n0.099855 0.082109 0.244196 Ti\n0.102044 0.585986 0.241922 Ti\n0.606243 0.582763 0.241639 Ti\n0.843147 0.412653 0.242055 Ti\n0.114448 0.094010 0.753783 Mn\n0.110374 0.602544 0.756198 Mn\n0.601923 0.090428 0.244486 Mn\n0.612599 0.098910 0.751541 Mn\n0.616467 0.594768 0.754798 Mn\n0.360542 0.398116 0.244496 Mn\n0.363920 0.408650 0.752869 Mn\n0.353920 0.906115 0.245610 Mn\n0.360712 0.906932 0.756541 Mn\n0.858655 0.409590 0.753722 Mn\n0.856180 0.898313 0.243778 Mn\n0.865293 0.904851 0.753039 Mn\n0.125138 0.119179 0.485924 O\n0.128045 0.121086 0.995278 O\n0.122613 0.619338 0.485227 O\n0.123715 0.623749 0.993835 O\n0.623348 0.121473 0.489912 O\n0.630537 0.128772 0.995189 O\n0.625355 0.621945 0.489665 O\n0.631185 0.620978 0.994755 O\n0.141076 0.385359 0.022851 O\n0.128359 0.373834 0.500346 O\n0.140392 0.885642 0.022971 O\n0.133155 0.871896 0.501212 O\n0.642837 0.385418 0.022407 O\n0.631711 0.377235 0.505013 O\n0.642313 0.880573 0.019839 O\n0.631403 0.872886 0.502875 O\n0.366787 0.114530 0.483882 O\n0.375098 0.116822 0.991894 O\n0.370711 0.619864 0.487737 O\n0.380326 0.618872 0.996261 O\n0.875581 0.118869 0.490307 O\n0.881220 0.122807 0.999127 O\n0.873636 0.619141 0.487707 O\n0.878939 0.615092 0.991301 O\n0.392494 0.387760 0.019347 O\n0.378782 0.375285 0.502717 O\n0.391201 0.888263 0.021255 O\n0.376588 0.874124 0.501347 O\n0.894221 0.390799 0.024416 O\n0.882796 0.380551 0.503660 O\n0.893852 0.888996 0.021306 O\n0.879974 0.875541 0.501884 O\n0.098834 0.110049 0.146988 O\n0.078422 0.075804 0.625334 O\n0.095020 0.612328 0.143953 O\n0.073801 0.585754 0.627100 O\n0.587322 0.099475 0.128253 O\n0.568122 0.079904 0.623119 O\n0.596968 0.608156 0.142299 O\n0.572063 0.581199 0.626317 O\n0.441220 0.419173 0.368517 O\n0.457934 0.414679 0.878534 O\n0.441918 0.914921 0.368711 O\n0.455712 0.916775 0.880486 O\n0.927630 0.411750 0.351624 O\n0.952456 0.409446 0.877978 O\n0.950514 0.916756 0.368420 O\n0.954988 0.909461 0.879514 O\n0.334320 0.280491 0.128084 O\n0.322845 0.293700 0.625579 O\n0.328607 0.778982 0.129599 O\n0.320180 0.793213 0.627630 O\n0.835222 0.288929 0.141084 O\n0.823957 0.298738 0.627100 O\n0.842546 0.777177 0.128117 O\n0.826106 0.791567 0.626619 O\n0.183043 0.199557 0.348642 O\n0.198272 0.215958 0.879284 O\n0.183577 0.703641 0.346242 O\n0.202301 0.721923 0.881603 O\n0.694551 0.203262 0.370050 O\n0.704526 0.223609 0.880266 O\n0.686925 0.693864 0.350206 O\n0.711809 0.712825 0.879790 O\n0.413668 0.072520 0.240011 O\n0.428845 0.071751 0.751902 O\n0.436672 0.564254 0.237407 O\n0.430895 0.576774 0.753777 O\n0.930979 0.067767 0.237859 O\n0.928554 0.071984 0.750266 O\n0.932942 0.559638 0.237836 O\n0.926049 0.584624 0.761596 O\n0.168400 0.436715 0.238796 O\n0.179388 0.432140 0.752105 O\n0.158664 0.930581 0.246765 O\n0.177953 0.924439 0.762137 O\n0.663675 0.421042 0.237669 O\n0.675365 0.422026 0.759320 O\n0.670375 0.920372 0.239581 O\n0.682546 0.931440 0.753672 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.2695581447322315,
"density_atomic": 0.07217532307429494,
"volume": 1995.1417446621065,
"volume_molar": 8.343766960074435,
"formula_full": "Sr20 Ca12 Ti20 Mn12 O80",
"formula_reduced": "Sr5Ca3Ti5Mn3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1175.05648802,
"energy_per_atom": -8.160114500138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1100.08048802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.5299453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.041000Z",
"spacegroup": 1
},
{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 0.381531 B\n0.118469 0.646681 0.132054 B\n0.367946 0.881531 0.146681 B\n0.853319 0.867946 0.618469 B\n0.618469 0.853319 0.867946 B\n0.867946 0.618469 0.853319 B\n0.946063 0.414498 0.816698 P\n0.183302 0.446063 0.085502 P\n0.914498 0.683302 0.053937 P\n0.446063 0.085502 0.183302 P\n0.683302 0.053937 0.914498 P\n0.414498 0.816698 0.946063 P\n0.053937 0.914498 0.683302 P\n0.816698 0.946063 0.414498 P\n0.085502 0.183302 0.446063 P\n0.553937 0.585502 0.316698 P\n0.316698 0.553937 0.585502 P\n0.585502 0.316698 0.553937 P\n0.621585 0.346208 0.137578 P\n0.862422 0.121585 0.153792 P\n0.846208 0.362422 0.378415 P\n0.121585 0.153792 0.862422 P\n0.362422 0.378415 0.846208 P\n0.346208 0.137578 0.621585 P\n0.378415 0.846208 0.362422 P\n0.137578 0.621585 0.346208 P\n0.153792 0.862422 0.121585 P\n0.878415 0.653792 0.637578 P\n0.637578 0.878415 0.653792 P\n0.653792 0.637578 0.878415 P\n0.596179 0.596179 0.596179 Pb\n0.403821 0.096179 0.903821 Pb\n0.096179 0.903821 0.403821 Pb\n0.903821 0.403821 0.096179 Pb\n0.440016 0.559984 0.059984 Pb\n0.940016 0.940016 0.940016 Pb\n0.059984 0.440016 0.559984 Pb\n0.559984 0.059984 0.440016 Pb\n0.596947 0.597243 0.207744 O\n0.792256 0.096947 0.902757 O\n0.097243 0.292256 0.403053 O\n0.096947 0.902757 0.792256 O\n0.292256 0.403053 0.097243 O\n0.597243 0.207744 0.596947 O\n0.403053 0.097243 0.292256 O\n0.207744 0.596947 0.597243 O\n0.902757 0.792256 0.096947 O\n0.903053 0.402757 0.707744 O\n0.707744 0.903053 0.402757 O\n0.402757 0.707744 0.903053 O\n0.067044 0.400460 0.806732 O\n0.193268 0.567044 0.099540 O\n0.900460 0.693268 0.932956 O\n0.567044 0.099540 0.193268 O\n0.693268 0.932956 0.900460 O\n0.400460 0.806732 0.067044 O\n0.932956 0.900460 0.693268 O\n0.806732 0.067044 0.400460 O\n0.099540 0.193268 0.567044 O\n0.432956 0.599540 0.306732 O\n0.306732 0.432956 0.599540 O\n0.599540 0.306732 0.432956 O\n0.713830 0.413594 0.106290 O\n0.893710 0.213830 0.086406 O\n0.913594 0.393710 0.286170 O\n0.213830 0.086406 0.893710 O\n0.393710 0.286170 0.913594 O\n0.413594 0.106290 0.713830 O\n0.286170 0.913594 0.393710 O\n0.106290 0.713830 0.413594 O\n0.086406 0.893710 0.213830 O\n0.786170 0.586406 0.606290 O\n0.606290 0.786170 0.586406 O\n0.586406 0.606290 0.786170 O\n0.936907 0.528339 0.859874 O\n0.140126 0.436907 0.971661 O\n0.028339 0.640126 0.063093 O\n0.436907 0.971661 0.140126 O\n0.640126 0.063093 0.028339 O\n0.528339 0.859874 0.936907 O\n0.063093 0.028339 0.640126 O\n0.859874 0.936907 0.528339 O\n0.971661 0.140126 0.436907 O\n0.563093 0.471661 0.359874 O\n0.359874 0.563093 0.471661 O\n0.471661 0.359874 0.563093 O\n0.898218 0.340535 0.895347 O\n0.104653 0.398218 0.159465 O\n0.840535 0.604653 0.101782 O\n0.398218 0.159465 0.104653 O\n0.604653 0.101782 0.840535 O\n0.340535 0.895347 0.898218 O\n0.101782 0.840535 0.604653 O\n0.895347 0.898218 0.340535 O\n0.159465 0.104653 0.398218 O\n0.601782 0.659465 0.395347 O\n0.395347 0.601782 0.659465 O\n0.659465 0.395347 0.601782 O\n0.633123 0.238885 0.081966 O\n0.918034 0.133123 0.261115 O\n0.738885 0.418034 0.366877 O\n0.133123 0.261115 0.918034 O\n0.418034 0.366877 0.738885 O\n0.238885 0.081966 0.633123 O\n0.366877 0.738885 0.418034 O\n0.081966 0.633123 0.238885 O\n0.261115 0.918034 0.133123 O\n0.866877 0.761115 0.581966 O\n0.581966 0.866877 0.761115 O\n0.761115 0.581966 0.866877 O\n0.618471 0.323674 0.255847 O\n0.744153 0.118471 0.176326 O\n0.823674 0.244153 0.381529 O\n0.118471 0.176326 0.744153 O\n0.244153 0.381529 0.823674 O\n0.323674 0.255847 0.618471 O\n0.381529 0.823674 0.244153 O\n0.255847 0.618471 0.323674 O\n0.176326 0.744153 0.118471 O\n0.881529 0.676326 0.755847 O\n0.755847 0.881529 0.676326 O\n0.676326 0.755847 0.881529 O\n0.518624 0.392063 0.100780 O\n0.899220 0.018624 0.107937 O\n0.892063 0.399220 0.481376 O\n0.018624 0.107937 0.899220 O\n0.399220 0.481376 0.892063 O\n0.392063 0.100780 0.518624 O\n0.481376 0.892063 0.399220 O\n0.100780 0.518624 0.392063 O\n0.107937 0.899220 0.018624 O\n0.981376 0.607937 0.600780 O\n0.600780 0.981376 0.607937 O\n0.607937 0.600780 0.981376 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Cs",
"Li",
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-Cs-Li-O-P-Pb",
"density": 3.981572945844778,
"density_atomic": 0.07359068005272135,
"volume": 2174.1883603382093,
"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
"energy_per_atom": -7.3442886023125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.13417637,
"band_gap": 5.0959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8746443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
},
{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:54.550000Z",
"spacegroup": 15
},
{
"id": "mp-1220926",
"created_at": "2022-09-04T14:42:26.540453Z",
"structure_string": "Rb12 Na12 Sc8 Mo24 O96\n1.0\n11.001908 0.000000 0.000000\n0.000000 12.709525 -0.004895\n0.000000 -0.007251 18.987957\nRb Na Sc Mo O\n12 12 8 24 96\ndirect\n0.775920 0.341965 0.037405 Rb\n0.714943 0.659365 0.034780 Rb\n0.275920 0.658035 0.462595 Rb\n0.214943 0.340635 0.465220 Rb\n0.224080 0.658035 0.962595 Rb\n0.285057 0.340635 0.965220 Rb\n0.724080 0.341965 0.537405 Rb\n0.785057 0.659365 0.534780 Rb\n0.743855 0.000119 0.066670 Rb\n0.243855 0.999881 0.433330 Rb\n0.256145 0.999881 0.933330 Rb\n0.756145 0.000119 0.566670 Rb\n0.499554 0.328984 0.750031 Na\n0.999554 0.671016 0.749969 Na\n0.500446 0.671016 0.249969 Na\n0.000446 0.328984 0.250031 Na\n0.498427 0.992340 0.247321 Na\n0.998427 0.007660 0.252679 Na\n0.501573 0.007660 0.752679 Na\n0.001573 0.992340 0.747321 Na\n0.571046 0.837559 0.900323 Na\n0.071046 0.162441 0.599677 Na\n0.428954 0.162441 0.099677 Na\n0.928954 0.837559 0.400323 Na\n0.250056 0.498979 0.784252 Sc\n0.750056 0.501021 0.715748 Sc\n0.749944 0.501021 0.215748 Sc\n0.249944 0.498979 0.284252 Sc\n0.925235 0.161735 0.899183 Sc\n0.425235 0.838265 0.600817 Sc\n0.074765 0.838265 0.100817 Sc\n0.574765 0.161735 0.399183 Sc\n0.585217 0.143183 0.910804 Mo\n0.923306 0.861929 0.915459 Mo\n0.085217 0.856817 0.589196 Mo\n0.423306 0.138071 0.584541 Mo\n0.414783 0.856817 0.089196 Mo\n0.076694 0.138071 0.084541 Mo\n0.914783 0.143183 0.410804 Mo\n0.576694 0.861929 0.415459 Mo\n0.212730 0.198198 0.790165 Mo\n0.282595 0.801480 0.785275 Mo\n0.712730 0.801802 0.709835 Mo\n0.782595 0.198520 0.714725 Mo\n0.787270 0.801802 0.209835 Mo\n0.717405 0.198520 0.214725 Mo\n0.287270 0.198198 0.290165 Mo\n0.217405 0.801480 0.285275 Mo\n0.453324 0.533346 0.620967 Mo\n0.046441 0.472122 0.621453 Mo\n0.953324 0.466654 0.879033 Mo\n0.546441 0.527878 0.878547 Mo\n0.546676 0.466654 0.379033 Mo\n0.953559 0.527878 0.378547 Mo\n0.046676 0.533346 0.120967 Mo\n0.453559 0.472122 0.121453 Mo\n0.400306 0.451691 0.553282 O\n0.101085 0.553098 0.553162 O\n0.900306 0.548309 0.946718 O\n0.601085 0.446902 0.946838 O\n0.599694 0.548309 0.446718 O\n0.898915 0.446902 0.446838 O\n0.099694 0.451691 0.053282 O\n0.398915 0.553098 0.053162 O\n0.483715 0.165875 0.982159 O\n0.021956 0.837330 0.991422 O\n0.983715 0.834125 0.517841 O\n0.521956 0.162670 0.508578 O\n0.516285 0.834125 0.017841 O\n0.978044 0.162670 0.008578 O\n0.016285 0.165875 0.482159 O\n0.478044 0.837330 0.491422 O\n0.748420 0.151348 0.938902 O\n0.772291 0.850282 0.945725 O\n0.248420 0.848652 0.561098 O\n0.272291 0.149718 0.554275 O\n0.251580 0.848652 0.061098 O\n0.227709 0.149718 0.054275 O\n0.751580 0.151348 0.438902 O\n0.727709 0.850282 0.445725 O\n0.616429 0.513819 0.632284 O\n0.880322 0.486790 0.633531 O\n0.116429 0.486181 0.867716 O\n0.380322 0.513210 0.866469 O\n0.383571 0.486181 0.367716 O\n0.119678 0.513210 0.366469 O\n0.883571 0.513819 0.132284 O\n0.619678 0.486790 0.133531 O\n0.419244 0.668037 0.597683 O\n0.082566 0.342901 0.597204 O\n0.919244 0.331963 0.902317 O\n0.582566 0.657099 0.902796 O\n0.580756 0.331963 0.402317 O\n0.917434 0.657099 0.402796 O\n0.080756 0.668037 0.097683 O\n0.417434 0.342901 0.097204 O\n0.551206 0.015753 0.877698 O\n0.948461 0.997426 0.884187 O\n0.051206 0.984247 0.622302 O\n0.448461 0.002574 0.615813 O\n0.448794 0.984247 0.122302 O\n0.051539 0.002574 0.115813 O\n0.948794 0.015753 0.377698 O\n0.551539 0.997426 0.384187 O\n0.383411 0.497827 0.704070 O\n0.117656 0.504230 0.706113 O\n0.883411 0.502173 0.795930 O\n0.617656 0.495770 0.793887 O\n0.616589 0.502173 0.295930 O\n0.882344 0.495770 0.293887 O\n0.116589 0.497827 0.204070 O\n0.382344 0.504230 0.206113 O\n0.117016 0.180285 0.868480 O\n0.366784 0.817646 0.863786 O\n0.617016 0.819715 0.631520 O\n0.866784 0.182354 0.636214 O\n0.882984 0.819715 0.131520 O\n0.633216 0.182354 0.136214 O\n0.382984 0.180285 0.368480 O\n0.133216 0.817646 0.363786 O\n0.334133 0.107603 0.795684 O\n0.161877 0.891859 0.793747 O\n0.834133 0.892397 0.704316 O\n0.661877 0.108141 0.706253 O\n0.665867 0.892397 0.204316 O\n0.838123 0.108141 0.206253 O\n0.165867 0.107603 0.295684 O\n0.338123 0.891859 0.293747 O\n0.125573 0.165337 0.716295 O\n0.374996 0.833918 0.707984 O\n0.625573 0.834663 0.783705 O\n0.874996 0.166082 0.792016 O\n0.874427 0.834663 0.283705 O\n0.625004 0.166082 0.292016 O\n0.374427 0.165337 0.216295 O\n0.125004 0.833918 0.207984 O\n0.272650 0.334108 0.787298 O\n0.224559 0.666117 0.786527 O\n0.772650 0.665892 0.712702 O\n0.724559 0.333883 0.713473 O\n0.727350 0.665892 0.212702 O\n0.775441 0.333883 0.213473 O\n0.227350 0.334108 0.287298 O\n0.275441 0.666117 0.286527 O\n0.555105 0.237076 0.844616 O\n0.947500 0.768055 0.848598 O\n0.055105 0.762924 0.655384 O\n0.447500 0.231945 0.651402 O\n0.444895 0.762924 0.155384 O\n0.052500 0.231945 0.151402 O\n0.944895 0.237076 0.344616 O\n0.552500 0.768055 0.348598 O\n",
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"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
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},
{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-1247703",
"created_at": "2022-09-04T14:48:06.460574Z",
"structure_string": "Ca32 Ti8 Mn24 O84\n1.0\n11.030245 -0.064681 -0.161607\n-0.088423 15.548484 -0.014488\n-0.157550 -0.009290 11.037355\nCa Ti Mn O\n32 8 24 84\ndirect\n0.976123 0.118487 0.529803 Ca\n0.979483 0.117272 0.018815 Ca\n0.995756 0.623474 0.514756 Ca\n0.016819 0.620276 0.997967 Ca\n0.538998 0.120433 0.480050 Ca\n0.544414 0.124197 0.983901 Ca\n0.534430 0.628152 0.512481 Ca\n0.532592 0.621897 0.973923 Ca\n0.511155 0.383542 0.987268 Ca\n0.492690 0.377441 0.522448 Ca\n0.519540 0.857138 0.973292 Ca\n0.499400 0.860782 0.498819 Ca\n0.965376 0.392431 0.007812 Ca\n0.961501 0.389560 0.501295 Ca\n0.954941 0.872743 0.998756 Ca\n0.967345 0.866870 0.513927 Ca\n0.244466 0.393393 0.226063 Ca\n0.239102 0.406370 0.770092 Ca\n0.237500 0.882975 0.280227 Ca\n0.232918 0.855915 0.737154 Ca\n0.757131 0.382369 0.250146 Ca\n0.732308 0.388053 0.757395 Ca\n0.741135 0.859215 0.249799 Ca\n0.724898 0.864110 0.740379 Ca\n0.225303 0.121369 0.223783 Ca\n0.223331 0.121322 0.728778 Ca\n0.235565 0.620567 0.269911 Ca\n0.265074 0.626363 0.736882 Ca\n0.768037 0.120741 0.249634 Ca\n0.771054 0.123871 0.751537 Ca\n0.782846 0.621822 0.260908 Ca\n0.772672 0.624119 0.757247 Ca\n0.987744 0.993295 0.262338 Ti\n0.992898 0.991805 0.762250 Ti\n0.237618 0.983804 0.010741 Ti\n0.237736 0.001548 0.511503 Ti\n0.264735 0.237947 0.942468 Ti\n0.255304 0.242654 0.438055 Ti\n0.986959 0.253169 0.271505 Ti\n0.991001 0.259410 0.778106 Ti\n0.006585 0.501266 0.251536 Mn\n0.997157 0.500493 0.757106 Mn\n0.500829 0.989163 0.217796 Mn\n0.500437 0.998167 0.720258 Mn\n0.508447 0.488673 0.246966 Mn\n0.497687 0.500578 0.751144 Mn\n0.258134 0.520920 0.010377 Mn\n0.234319 0.491147 0.512263 Mn\n0.742064 0.997349 0.989320 Mn\n0.743858 0.995915 0.489196 Mn\n0.750322 0.503355 0.004641 Mn\n0.743864 0.499696 0.503897 Mn\n0.263581 0.749512 0.984133 Mn\n0.250279 0.741703 0.495732 Mn\n0.748506 0.250070 0.007361 Mn\n0.745125 0.249656 0.504553 Mn\n0.753647 0.745287 0.001294 Mn\n0.753259 0.745682 0.503113 Mn\n0.001794 0.751623 0.264192 Mn\n0.001770 0.747502 0.752329 Mn\n0.508070 0.257844 0.258578 Mn\n0.510011 0.246855 0.754469 Mn\n0.502153 0.751279 0.262404 Mn\n0.500177 0.744149 0.745147 Mn\n0.108347 0.771057 0.598265 O\n0.569410 0.254954 0.093608 O\n0.565973 0.247421 0.588716 O\n0.590329 0.761446 0.115266 O\n0.608289 0.761308 0.602096 O\n0.383876 0.187602 0.363063 O\n0.389429 0.181940 0.863800 O\n0.395759 0.706024 0.384289 O\n0.407118 0.728536 0.893835 O\n0.926766 0.239215 0.418457 O\n0.927162 0.242487 0.923503 O\n0.894096 0.731257 0.406333 O\n0.904406 0.733320 0.899425 O\n0.167911 0.255780 0.292319 O\n0.175093 0.258489 0.799745 O\n0.164889 0.750313 0.335984 O\n0.150226 0.735825 0.846211 O\n0.657357 0.224088 0.352377 O\n0.662180 0.229546 0.854843 O\n0.652427 0.726127 0.356081 O\n0.646846 0.730562 0.854314 O\n0.352450 0.754942 0.639532 O\n0.851972 0.260819 0.161046 O\n0.864655 0.269114 0.660465 O\n0.870307 0.773596 0.143272 O\n0.856463 0.773301 0.648318 O\n0.362683 0.516679 0.163852 O\n0.356549 0.487118 0.640684 O\n0.355952 0.033111 0.118160 O\n0.365867 0.049960 0.608314 O\n0.859493 0.486892 0.142889 O\n0.853668 0.477999 0.641332 O\n0.859416 0.977207 0.157623 O\n0.864969 0.980984 0.656207 O\n0.175498 0.015975 0.354199 O\n0.183904 0.008718 0.856003 O\n0.163734 0.493190 0.353761 O\n0.154566 0.526688 0.867185 O\n0.629387 0.023651 0.330965 O\n0.629872 0.035453 0.835090 O\n0.625779 0.526571 0.364047 O\n0.642915 0.517333 0.858191 O\n0.396042 0.511060 0.903552 O\n0.899216 0.014219 0.400211 O\n0.900966 0.008088 0.902470 O\n0.898769 0.515714 0.388342 O\n0.891492 0.518311 0.898794 O\n0.112311 0.480063 0.107533 O\n0.099127 0.470133 0.623725 O\n0.107089 0.971939 0.107160 O\n0.111092 0.989159 0.612967 O\n0.612549 0.482542 0.111134 O\n0.603671 0.483533 0.615376 O\n0.592233 0.985816 0.070836 O\n0.598114 0.983530 0.573440 O\n0.994579 0.372137 0.276282 O\n0.012108 0.377785 0.804167 O\n0.015975 0.876982 0.299278 O\n0.020690 0.875877 0.791845 O\n0.454307 0.379882 0.307506 O\n0.492241 0.374634 0.775613 O\n0.452615 0.873498 0.281083 O\n0.496220 0.871147 0.763665 O\n0.488688 0.622590 0.717906 O\n0.003516 0.124070 0.228527 O\n0.004578 0.127690 0.742640 O\n0.010097 0.631115 0.221704 O\n0.988650 0.625775 0.719611 O\n0.183587 0.159318 0.029108 O\n0.180299 0.163636 0.529925 O\n0.224399 0.649247 0.066263 O\n0.217399 0.613022 0.519331 O\n0.757231 0.122352 0.036405 O\n0.755217 0.123259 0.537688 O\n0.740781 0.625042 0.044858 O\n0.751745 0.623866 0.543660 O\n0.273742 0.350023 0.502814 O\n0.299473 0.339309 0.016764 O\n0.289114 0.892708 0.490536 O\n0.296388 0.875022 0.994298 O\n0.745298 0.374937 0.462842 O\n0.749648 0.377115 0.973313 O\n0.752003 0.871130 0.459696 O\n0.744482 0.871930 0.959065 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7974606908467274,
"density_atomic": 0.07820404578733475,
"volume": 1892.4852098121091,
"volume_molar": 7.700548864666659,
"formula_full": "Ca32 Ti8 Mn24 O84",
"formula_reduced": "Ca8Ti2Mn6O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1176.98511338,
"energy_per_atom": -7.952602117432432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.24511338,
"band_gap": 0.0409000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9991634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.427000Z",
"spacegroup": 1
}
]
}