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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12125",
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"results": [
{
"id": "mp-1076184",
"created_at": "2022-09-04T14:48:10.921945Z",
"structure_string": "Sr8 Ca24 Mn32 O80\n1.0\n0.000083 0.007176 10.997017\n11.188158 0.004319 0.000030\n-5.588234 15.396756 -5.488585\nSr Ca Mn O\n8 24 32 80\ndirect\n0.308161 0.561030 0.609941 Sr\n0.806386 0.059532 0.609800 Sr\n0.198318 0.440984 0.892382 Sr\n0.057087 0.298606 0.608697 Sr\n0.057782 0.800396 0.610010 Sr\n0.557909 0.299340 0.610108 Sr\n0.448237 0.200318 0.890535 Sr\n0.946214 0.199687 0.387370 Sr\n0.305744 0.063361 0.106975 Ca\n0.306102 0.060341 0.604347 Ca\n0.306216 0.564151 0.108431 Ca\n0.805159 0.062506 0.105205 Ca\n0.806164 0.563416 0.107098 Ca\n0.805331 0.562664 0.606091 Ca\n0.199441 0.436740 0.392279 Ca\n0.199427 0.935527 0.392379 Ca\n0.199649 0.938210 0.895693 Ca\n0.698119 0.437260 0.392803 Ca\n0.701124 0.438088 0.895566 Ca\n0.698276 0.935570 0.391998 Ca\n0.700215 0.936923 0.894030 Ca\n0.056279 0.293726 0.107490 Ca\n0.055894 0.793479 0.106965 Ca\n0.556648 0.293883 0.108087 Ca\n0.556425 0.793736 0.107174 Ca\n0.556531 0.794189 0.606258 Ca\n0.448929 0.206105 0.391720 Ca\n0.449087 0.706241 0.392654 Ca\n0.451098 0.707313 0.895323 Ca\n0.950152 0.206866 0.895285 Ca\n0.948594 0.705019 0.391717 Ca\n0.948860 0.707639 0.894387 Ca\n0.006081 0.000224 0.000448 Mn\n0.004661 0.997922 0.497840 Mn\n0.005768 0.501140 0.001875 Mn\n0.003174 0.500200 0.497363 Mn\n0.506831 0.000037 0.001583 Mn\n0.503806 0.998355 0.497748 Mn\n0.507617 0.501806 0.002290 Mn\n0.504933 0.500138 0.498007 Mn\n0.256047 0.250697 0.002472 Mn\n0.254530 0.247658 0.496965 Mn\n0.256289 0.752000 0.001656 Mn\n0.255179 0.749687 0.497589 Mn\n0.756695 0.250588 0.000843 Mn\n0.752864 0.249919 0.497851 Mn\n0.756208 0.750336 0.000327 Mn\n0.753309 0.747753 0.497314 Mn\n0.111442 0.094445 0.247417 Mn\n0.112092 0.095213 0.753266 Mn\n0.110057 0.596232 0.249794 Mn\n0.109171 0.600457 0.751153 Mn\n0.607508 0.095685 0.249175 Mn\n0.610929 0.094128 0.749516 Mn\n0.609348 0.596028 0.249475 Mn\n0.614987 0.601695 0.752973 Mn\n0.359168 0.403638 0.249980 Mn\n0.366126 0.404798 0.751955 Mn\n0.359065 0.903056 0.249896 Mn\n0.364043 0.903242 0.750477 Mn\n0.858583 0.405839 0.248731 Mn\n0.859819 0.406867 0.752608 Mn\n0.858763 0.899833 0.247441 Mn\n0.859410 0.900885 0.752142 Mn\n0.127238 0.116583 0.489252 O\n0.123266 0.119861 0.988992 O\n0.122395 0.620936 0.485552 O\n0.122547 0.625499 0.991630 O\n0.619850 0.118509 0.484763 O\n0.628013 0.119045 0.991365 O\n0.623345 0.619769 0.487584 O\n0.625459 0.621475 0.988945 O\n0.134376 0.379658 0.014516 O\n0.132671 0.377882 0.505373 O\n0.136060 0.881121 0.012472 O\n0.136085 0.879612 0.507218 O\n0.638246 0.382081 0.014002 O\n0.634793 0.382049 0.508235 O\n0.635653 0.879186 0.012310 O\n0.629982 0.874084 0.507439 O\n0.371533 0.114586 0.485768 O\n0.373445 0.116520 0.992403 O\n0.375012 0.619545 0.486678 O\n0.378386 0.623728 0.992375 O\n0.870649 0.115377 0.488130 O\n0.874556 0.117919 0.988195 O\n0.870520 0.616867 0.486464 O\n0.873478 0.618034 0.988412 O\n0.387208 0.384410 0.015726 O\n0.382857 0.378719 0.505111 O\n0.386129 0.882284 0.012299 O\n0.384939 0.880769 0.510202 O\n0.885629 0.382355 0.012654 O\n0.879306 0.384611 0.508298 O\n0.886092 0.882264 0.012393 O\n0.881630 0.876879 0.504645 O\n0.079845 0.093875 0.131036 O\n0.078647 0.082756 0.634770 O\n0.078301 0.594625 0.132466 O\n0.073542 0.586333 0.632746 O\n0.579128 0.093439 0.132912 O\n0.575503 0.085605 0.631009 O\n0.580167 0.595219 0.133271 O\n0.578168 0.591539 0.632819 O\n0.445571 0.406766 0.365541 O\n0.447847 0.412450 0.869434 O\n0.444367 0.904847 0.365440 O\n0.449166 0.908126 0.867855 O\n0.943919 0.413209 0.364238 O\n0.943968 0.405762 0.868103 O\n0.945346 0.907311 0.364215 O\n0.946546 0.904570 0.868944 O\n0.328767 0.289089 0.134570 O\n0.326390 0.291399 0.633350 O\n0.329139 0.790397 0.134381 O\n0.327033 0.795025 0.632245 O\n0.829921 0.289607 0.134071 O\n0.823367 0.297999 0.634515 O\n0.827479 0.786531 0.131754 O\n0.823759 0.791478 0.632707 O\n0.193821 0.208720 0.364483 O\n0.193748 0.206993 0.868778 O\n0.196709 0.711304 0.366809 O\n0.195481 0.710919 0.867633 O\n0.690076 0.210658 0.365226 O\n0.694955 0.210700 0.866961 O\n0.693951 0.709343 0.365594 O\n0.699080 0.715467 0.869653 O\n0.425143 0.071686 0.249329 O\n0.426740 0.065785 0.743303 O\n0.426577 0.572110 0.249817 O\n0.437170 0.573258 0.757431 O\n0.926738 0.061773 0.241317 O\n0.934258 0.070766 0.757468 O\n0.925087 0.572664 0.249116 O\n0.928209 0.574748 0.751549 O\n0.177071 0.425998 0.249642 O\n0.185620 0.439620 0.750591 O\n0.178027 0.925374 0.249432 O\n0.186516 0.934042 0.758611 O\n0.676509 0.425910 0.249458 O\n0.684610 0.435422 0.758200 O\n0.677429 0.927409 0.250068 O\n0.677183 0.925804 0.750773 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.119044160731038,
"density_atomic": 0.07598676149839012,
"volume": 1895.066945352722,
"volume_molar": 7.925249926762027,
"formula_full": "Sr8 Ca24 Mn32 O80",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -1118.34737203,
"energy_per_atom": -7.766301194652779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.01137203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.7812452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.460000Z",
"spacegroup": 1
},
{
"id": "mp-1247650",
"created_at": "2022-09-04T14:44:07.404053Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O80\n1.0\n11.029509 -0.029262 -0.158701\n-0.036767 15.442119 -0.003709\n-0.155288 0.002020 11.158396\nSr Ca Mn Cr O\n4 28 28 4 80\ndirect\n0.000769 0.111922 0.509895 Sr\n0.512662 0.376680 0.992779 Sr\n0.240916 0.389194 0.262999 Sr\n0.229814 0.121280 0.249279 Sr\n0.996643 0.111879 0.008325 Ca\n0.004958 0.612876 0.507183 Ca\n0.998466 0.612418 0.011302 Ca\n0.542900 0.129239 0.481236 Ca\n0.548450 0.127879 0.983138 Ca\n0.542800 0.629766 0.481767 Ca\n0.543451 0.628654 0.982560 Ca\n0.516261 0.372774 0.491632 Ca\n0.520132 0.872793 0.988011 Ca\n0.519425 0.874727 0.489302 Ca\n0.961742 0.385808 0.005598 Ca\n0.957767 0.387216 0.506298 Ca\n0.957542 0.879925 0.008085 Ca\n0.958938 0.882549 0.503304 Ca\n0.234193 0.396427 0.757214 Ca\n0.231778 0.890776 0.271482 Ca\n0.232595 0.891312 0.769867 Ca\n0.758416 0.381963 0.257167 Ca\n0.756918 0.372571 0.756763 Ca\n0.758495 0.872996 0.258759 Ca\n0.753806 0.873842 0.755388 Ca\n0.224684 0.115075 0.744718 Ca\n0.227383 0.619631 0.243310 Ca\n0.224521 0.621720 0.748337 Ca\n0.775741 0.116532 0.251085 Ca\n0.782232 0.121817 0.754454 Ca\n0.781386 0.624375 0.251882 Ca\n0.781536 0.622354 0.754713 Ca\n0.995106 0.993462 0.758964 Mn\n0.995456 0.498376 0.257169 Mn\n0.994121 0.497152 0.754450 Mn\n0.504551 0.987411 0.231578 Mn\n0.505711 0.989573 0.736848 Mn\n0.507748 0.496957 0.238219 Mn\n0.502553 0.492198 0.733895 Mn\n0.245509 0.996478 0.522296 Mn\n0.240533 0.503768 0.017418 Mn\n0.246063 0.504784 0.521430 Mn\n0.746483 0.000887 0.997477 Mn\n0.743755 0.001828 0.499422 Mn\n0.746972 0.503333 0.997983 Mn\n0.742831 0.503498 0.498940 Mn\n0.270561 0.247354 0.473061 Mn\n0.271922 0.744898 0.959834 Mn\n0.275024 0.742665 0.459209 Mn\n0.759516 0.248390 0.004575 Mn\n0.752167 0.248895 0.504650 Mn\n0.756569 0.746656 0.000791 Mn\n0.756392 0.746554 0.503438 Mn\n0.997804 0.254112 0.764838 Mn\n0.996345 0.752336 0.261963 Mn\n0.994855 0.752740 0.760049 Mn\n0.517660 0.251527 0.252763 Mn\n0.507312 0.248089 0.752404 Mn\n0.512815 0.746754 0.249336 Mn\n0.512068 0.746150 0.749386 Mn\n0.994842 0.996503 0.254630 Cr\n0.238412 0.995987 0.019007 Cr\n0.266709 0.241096 0.946561 Cr\n0.985505 0.253326 0.271796 Cr\n0.594283 0.251424 0.097694 O\n0.582765 0.254376 0.597146 O\n0.587583 0.754406 0.091062 O\n0.585703 0.755224 0.592380 O\n0.401038 0.199584 0.358046 O\n0.394746 0.181999 0.859961 O\n0.399960 0.679157 0.348021 O\n0.399996 0.683718 0.851411 O\n0.905580 0.237596 0.406615 O\n0.910399 0.236793 0.921006 O\n0.905800 0.733841 0.418723 O\n0.907272 0.733647 0.917864 O\n0.146217 0.252937 0.326156 O\n0.175095 0.255544 0.799766 O\n0.164659 0.751870 0.308819 O\n0.162283 0.754088 0.807744 O\n0.660230 0.226069 0.355135 O\n0.658627 0.229657 0.856147 O\n0.659851 0.727206 0.355932 O\n0.659510 0.725330 0.853479 O\n0.865277 0.276523 0.151034 O\n0.864082 0.272437 0.646748 O\n0.856292 0.771001 0.149875 O\n0.856280 0.773370 0.649597 O\n0.356846 0.512127 0.154044 O\n0.346898 0.513627 0.669225 O\n0.350314 0.006093 0.161229 O\n0.346474 0.003571 0.670480 O\n0.851919 0.484942 0.138039 O\n0.845332 0.481150 0.640608 O\n0.849845 0.978860 0.141736 O\n0.856473 0.983043 0.647891 O\n0.148213 0.005542 0.373198 O\n0.148562 0.008793 0.867045 O\n0.157268 0.512756 0.373044 O\n0.153842 0.508879 0.868765 O\n0.622572 0.025902 0.344330 O\n0.632908 0.024716 0.848903 O\n0.634422 0.527735 0.349437 O\n0.626625 0.522162 0.848757 O\n0.879508 0.012115 0.389515 O\n0.886582 0.014751 0.894851 O\n0.885273 0.518559 0.394099 O\n0.886719 0.518101 0.890610 O\n0.098010 0.475495 0.122462 O\n0.096564 0.473525 0.621208 O\n0.102699 0.970130 0.115807 O\n0.098977 0.970136 0.625767 O\n0.602320 0.500207 0.093801 O\n0.588475 0.496828 0.584731 O\n0.595020 0.995688 0.085130 O\n0.592590 0.996828 0.587717 O\n0.987734 0.378635 0.300526 O\n0.995634 0.375558 0.798483 O\n0.994965 0.873178 0.296349 O\n0.991358 0.874650 0.801084 O\n0.481723 0.376945 0.281136 O\n0.463455 0.373756 0.775924 O\n0.475415 0.871960 0.284638 O\n0.481800 0.870866 0.782412 O\n0.994958 0.128021 0.221529 O\n0.003172 0.127592 0.732640 O\n0.000469 0.627566 0.222070 O\n0.999507 0.628021 0.718330 O\n0.216482 0.138887 0.027562 O\n0.233000 0.128962 0.538029 O\n0.215714 0.633722 0.035565 O\n0.220279 0.633847 0.541229 O\n0.757618 0.125156 0.037918 O\n0.753105 0.124806 0.540717 O\n0.753523 0.625529 0.038872 O\n0.749504 0.625687 0.544575 O\n0.299493 0.377489 0.499786 O\n0.280541 0.360461 0.998065 O\n0.299585 0.875529 0.486352 O\n0.299499 0.877229 0.982436 O\n0.738119 0.378386 0.466312 O\n0.745637 0.377569 0.966718 O\n0.740865 0.874196 0.468603 O\n0.741824 0.872493 0.964614 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.931669268400707,
"density_atomic": 0.07578571417162719,
"volume": 1900.094253567264,
"volume_molar": 7.946274341839719,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O80",
"formula_reduced": "SrCa7Mn7CrO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1118.41883451,
"energy_per_atom": -7.766797461874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1008.75883451,
"band_gap": 0.1989,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 123.9999051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.386000Z",
"spacegroup": 1
},
{
"id": "mp-773117",
"created_at": "2022-09-04T14:44:50.830766Z",
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"nsites": 128,
"nelements": 4,
"elements": [
"La",
"Si",
"B",
"O"
],
"chemical_system": "B-La-O-Si",
"density": 4.9667591039029535,
"density_atomic": 0.07434736713468842,
"volume": 1721.6480547066842,
"volume_molar": 8.10000540986237,
"formula_full": "La24 Si16 B8 O80",
"formula_reduced": "La3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1118.74094202,
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"band_gap": 4.3318,
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"total_magnetization": 0.0005444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.916000Z",
"spacegroup": 61
},
{
"id": "mp-1210004",
"created_at": "2022-09-04T14:42:53.607401Z",
"structure_string": "Rb32 Zn8 Mo24 O96\n1.0\n-11.141632 0.000000 0.000000\n0.000000 0.000000 -12.793044\n0.000000 -22.740374 0.000000\nRb Zn Mo O\n32 8 24 96\ndirect\n0.918561 0.627106 0.971802 Rb\n0.081439 0.372894 0.028198 Rb\n0.581439 0.127106 0.028198 Rb\n0.081439 0.872894 0.471802 Rb\n0.418561 0.872894 0.971802 Rb\n0.918561 0.127106 0.528198 Rb\n0.418561 0.372894 0.528198 Rb\n0.581439 0.627106 0.471802 Rb\n0.570026 0.605455 0.660439 Rb\n0.429974 0.394545 0.339561 Rb\n0.929974 0.105455 0.339561 Rb\n0.429974 0.894545 0.160439 Rb\n0.070027 0.894545 0.660439 Rb\n0.570026 0.105455 0.839561 Rb\n0.070027 0.394545 0.839561 Rb\n0.929974 0.605455 0.160439 Rb\n0.598856 0.624381 0.842747 Rb\n0.401144 0.375619 0.157253 Rb\n0.901144 0.124381 0.157253 Rb\n0.401144 0.875619 0.342747 Rb\n0.098856 0.875619 0.842747 Rb\n0.598856 0.124381 0.657253 Rb\n0.098856 0.375619 0.657253 Rb\n0.901144 0.624381 0.342747 Rb\n0.915576 0.624275 0.531389 Rb\n0.084424 0.375725 0.468611 Rb\n0.584424 0.124275 0.468611 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O\n0.040221 0.218581 0.754673 O\n0.959779 0.781419 0.245327 O\n",
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"nelements": 4,
"elements": [
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"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Zn",
"density": 3.635699078873403,
"density_atomic": 0.04936278749025032,
"volume": 3241.308040628818,
"volume_molar": 12.19975829199159,
"formula_full": "Rb32 Zn8 Mo24 O96",
"formula_reduced": "Rb4Zn(MoO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -1118.79999175,
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"energy_uncorrected": -975.99999175,
"band_gap": 4.0763,
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"updated_at": "2021-11-28T01:35:52.863000Z",
"spacegroup": 61
},
{
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O\n0.183469 0.553830 0.542301 O\n0.553830 0.183469 0.042301 O\n0.816531 0.446170 0.457699 O\n0.747461 0.749284 0.173590 O\n0.250716 0.252539 0.326410 O\n0.252539 0.250716 0.826410 O\n0.749284 0.747461 0.673590 O\n0.482546 0.786213 0.174450 O\n0.213787 0.517454 0.325550 O\n0.517454 0.213787 0.825550 O\n0.786213 0.482546 0.674450 O\n0.712867 0.788281 0.909386 O\n0.211719 0.287133 0.590614 O\n0.287133 0.211719 0.090614 O\n0.788281 0.712867 0.409386 O\n",
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},
{
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"formula_full": "Ca32 Mn28 Cr4 O80",
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{
"id": "mp-1247716",
"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
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"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
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"band_gap": 0.1180999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-704755",
"created_at": "2022-09-04T14:43:10.245400Z",
"structure_string": "Fe12 P4 W4 C60 Br4 O60\n1.0\n28.677058 0.000000 0.000000\n0.000000 9.225003 0.000000\n0.000000 9.097472 9.348294\nFe P W C Br O\n12 4 4 60 4 60\ndirect\n0.542293 0.025524 0.793114 Fe\n0.930074 0.838395 0.220059 Fe\n0.188091 0.979336 0.709802 Fe\n0.811909 0.020664 0.290198 Fe\n0.688091 0.020664 0.790198 Fe\n0.957707 0.025524 0.293114 Fe\n0.311909 0.979336 0.209802 Fe\n0.042293 0.974476 0.706886 Fe\n0.069926 0.161605 0.779941 Fe\n0.457707 0.974476 0.206886 Fe\n0.569926 0.838395 0.720059 Fe\n0.430074 0.161605 0.279941 Fe\n0.614454 0.055452 0.705868 P\n0.885546 0.055452 0.205868 P\n0.114454 0.944548 0.794132 P\n0.385546 0.944548 0.294132 P\n0.159848 0.610321 0.011427 W\n0.340152 0.610321 0.511427 W\n0.840152 0.389679 0.988573 W\n0.659848 0.389679 0.488573 W\n0.404833 0.485575 0.536404 C\n0.517922 0.681181 0.789794 C\n0.592493 0.827813 0.595927 C\n0.092493 0.172187 0.904073 C\n0.395266 0.367773 0.132573 C\n0.747480 0.099308 0.780934 C\n0.962172 0.248153 0.262081 C\n0.169468 0.324372 0.209405 C\n0.537828 0.248153 0.762081 C\n0.433185 0.136772 0.031463 C\n0.811441 0.511632 0.061132 C\n0.983659 0.075775 0.639049 C\n0.669468 0.675628 0.290595 C\n0.867117 0.307086 0.886286 C\n0.687546 0.775318 0.968610 C\n0.095167 0.485575 0.036404 C\n0.688559 0.511632 0.561132 C\n0.812454 0.775318 0.468610 C\n0.330532 0.324372 0.709405 C\n0.604734 0.632227 0.867427 C\n0.312454 0.224682 0.031390 C\n0.161373 0.857637 0.657269 C\n0.104734 0.367773 0.632573 C\n0.017922 0.318819 0.710206 C\n0.202261 0.082766 0.785244 C\n0.226082 0.669653 0.040458 C\n0.407507 0.172187 0.404073 C\n0.904833 0.514425 0.963596 C\n0.016341 0.924225 0.360951 C\n0.907507 0.827813 0.095927 C\n0.311441 0.488368 0.438868 C\n0.037828 0.751847 0.737919 C\n0.247480 0.900692 0.719066 C\n0.895266 0.632227 0.367427 C\n0.726082 0.330347 0.459542 C\n0.752520 0.099308 0.280934 C\n0.702261 0.917234 0.714756 C\n0.462172 0.751847 0.237919 C\n0.982078 0.681181 0.289794 C\n0.187546 0.224682 0.531390 C\n0.933185 0.863228 0.468537 C\n0.516341 0.075775 0.139049 C\n0.482078 0.318819 0.210206 C\n0.566815 0.863228 0.968537 C\n0.132883 0.692914 0.113714 C\n0.483659 0.924225 0.860951 C\n0.773918 0.330347 0.959542 C\n0.252520 0.900692 0.219066 C\n0.273918 0.669653 0.540458 C\n0.838627 0.142363 0.342731 C\n0.661373 0.142363 0.842731 C\n0.595167 0.514425 0.463596 C\n0.367117 0.692914 0.613714 C\n0.797739 0.917234 0.214756 C\n0.188559 0.488368 0.938868 C\n0.338627 0.857637 0.157269 C\n0.066815 0.136772 0.531463 C\n0.297739 0.082766 0.285244 C\n0.830532 0.675628 0.790595 C\n0.632883 0.307086 0.386286 C\n0.980347 0.138783 0.063611 Br\n0.519653 0.138783 0.563611 Br\n0.480347 0.861217 0.436389 Br\n0.019653 0.861217 0.936389 Br\n0.737179 0.311641 0.932552 O\n0.464360 0.614333 0.251036 O\n0.143803 0.785705 0.622137 O\n0.856197 0.214295 0.377863 O\n0.964360 0.385667 0.248964 O\n0.946273 0.135081 0.595780 O\n0.295476 0.405273 0.409715 O\n0.439384 0.398649 0.567206 O\n0.704524 0.594727 0.590285 O\n0.372631 0.501587 0.038492 O\n0.035640 0.614333 0.751036 O\n0.204524 0.405273 0.909715 O\n0.188641 0.383751 0.416625 O\n0.175632 0.158717 0.317494 O\n0.795476 0.594727 0.090285 O\n0.127369 0.501587 0.538492 O\n0.288815 0.155414 0.327534 O\n0.560616 0.601351 0.432794 O\n0.762821 0.311641 0.432552 O\n0.311359 0.383751 0.916625 O\n0.484782 0.581803 0.835935 O\n0.785176 0.146464 0.777089 O\n0.015218 0.581803 0.335935 O\n0.984782 0.418197 0.664065 O\n0.119076 0.728519 0.177336 O\n0.811359 0.616249 0.583375 O\n0.515218 0.418197 0.164065 O\n0.711185 0.844586 0.672466 O\n0.643803 0.214295 0.877863 O\n0.060616 0.398649 0.067206 O\n0.417238 0.239921 0.917798 O\n0.237179 0.688359 0.567448 O\n0.392573 0.188483 0.477898 O\n0.285176 0.853536 0.722911 O\n0.917238 0.760079 0.582202 O\n0.553727 0.135081 0.095780 O\n0.082762 0.239921 0.417798 O\n0.675632 0.841283 0.182506 O\n0.053727 0.864919 0.404220 O\n0.324368 0.158717 0.817494 O\n0.582762 0.760079 0.082202 O\n0.688641 0.616249 0.083375 O\n0.214824 0.853536 0.222911 O\n0.535640 0.385667 0.748964 O\n0.714824 0.146464 0.277089 O\n0.607427 0.811517 0.522102 O\n0.380924 0.728519 0.677336 O\n0.356197 0.785705 0.122137 O\n0.619076 0.271481 0.322664 O\n0.446273 0.864919 0.904220 O\n0.824368 0.841283 0.682506 O\n0.627369 0.498413 0.961508 O\n0.939384 0.601351 0.932794 O\n0.788815 0.844586 0.172466 O\n0.892573 0.811517 0.022102 O\n0.872631 0.498413 0.461508 O\n0.262821 0.688359 0.067448 O\n0.211185 0.155414 0.827534 O\n0.880924 0.271481 0.822664 O\n0.107427 0.188483 0.977898 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Fe",
"P",
"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Fe-O-P-W",
"density": 2.369971987508381,
"density_atomic": 0.05822761730889361,
"volume": 2473.053280474962,
"volume_molar": 10.342413168055542,
"formula_full": "Fe12 P4 W4 C60 Br4 O60",
"formula_reduced": "Fe3PWC15BrO15",
"formula_anonymous": "ABCD3E15F15",
"energy": -1121.31237194,
"energy_per_atom": -7.786891471805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.13237194,
"band_gap": 2.4331,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2821738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.955000Z",
"spacegroup": 14
}
]
}