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{
"count": 146323,
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"results": [
{
"id": "mp-760104",
"created_at": "2022-09-04T14:41:31.085773Z",
"structure_string": "In1 Fe29 O40\n1.0\n-6.812199 6.812199 4.317011\n6.812199 -6.812199 4.317011\n6.812199 6.812199 -4.317011\nIn Fe O\n1 29 40\ndirect\n0.750000 0.250000 0.500000 In\n0.078848 0.729392 0.548337 Fe\n0.679420 0.531063 0.451276 Fe\n0.469489 0.921152 0.650544 Fe\n0.201216 0.601074 0.801774 Fe\n0.398926 0.200700 0.600142 Fe\n0.181055 0.530511 0.451663 Fe\n0.875538 0.625597 0.752199 Fe\n0.771856 0.320580 0.851643 Fe\n0.973586 0.923924 0.647549 Fe\n0.079787 0.228144 0.548724 Fe\n0.554535 0.653959 0.701714 Fe\n0.346041 0.047755 0.900576 Fe\n0.468937 0.920213 0.148357 Fe\n0.076076 0.723625 0.049662 Fe\n0.673978 0.524253 0.949645 Fe\n0.876661 0.124462 0.750059 Fe\n0.275667 0.326022 0.850276 Fe\n0.799300 0.399442 0.198226 Fe\n0.000000 0.000000 0.000000 Fe\n0.374403 0.126602 0.249941 Fe\n0.673963 0.026414 0.950338 Fe\n0.574609 0.724333 0.050355 Fe\n0.270608 0.818945 0.349456 Fe\n0.475747 0.425391 0.149724 Fe\n0.952245 0.852821 0.298286 Fe\n0.147179 0.445465 0.099424 Fe\n0.276375 0.326037 0.352451 Fe\n0.873398 0.123339 0.247801 Fe\n0.600558 0.798784 0.399858 Fe\n0.424770 0.778805 0.445301 O\n0.221195 0.666495 0.645965 O\n0.333505 0.979470 0.554699 O\n0.826453 0.495969 0.562008 O\n0.735556 0.173547 0.669516 O\n0.926572 0.788120 0.457566 O\n0.530994 0.073428 0.861547 O\n0.330553 0.469006 0.542434 O\n0.107655 0.868098 0.745946 O\n0.913528 0.254161 0.944534 O\n0.745839 0.690374 0.659368 O\n0.634328 0.391425 0.756546 O\n0.831139 0.977965 0.561911 O\n0.022035 0.583946 0.853174 O\n0.217019 0.173901 0.657450 O\n0.914478 0.749305 0.945642 O\n0.730772 0.168861 0.146826 O\n0.826099 0.483549 0.043118 O\n0.031165 0.085522 0.834827 O\n0.122219 0.365672 0.757098 O\n0.211880 0.669447 0.138453 O\n0.430101 0.288983 0.952734 O\n0.522632 0.569899 0.858881 O\n0.309626 0.968994 0.055466 O\n0.638291 0.892345 0.760443 O\n0.504031 0.066039 0.330484 O\n0.131902 0.877848 0.239557 O\n0.336249 0.477368 0.047266 O\n0.711017 0.663751 0.141119 O\n0.608575 0.365121 0.242902 O\n0.250695 0.196337 0.165173 O\n0.020530 0.575230 0.354035 O\n0.803663 0.968835 0.054358 O\n0.440431 0.782981 0.956882 O\n0.416054 0.269228 0.438089 O\n0.516451 0.559569 0.342550 O\n0.634879 0.877781 0.243454 O\n0.031006 0.086472 0.340632 O\n0.122152 0.361709 0.254054 O\n0.933961 0.264444 0.437992 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"In",
"Fe",
"O"
],
"chemical_system": "Fe-In-O",
"density": 4.920018185633732,
"density_atomic": 0.08735348600205667,
"volume": 801.3418033294275,
"volume_molar": 6.893990195031499,
"formula_full": "In1 Fe29 O40",
"formula_reduced": "InFe29O40",
"formula_anonymous": "AB29C40",
"energy": -558.31179502,
"energy_per_atom": -7.975882786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.4077950199999,
"band_gap": 0.8813999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 134.9997747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.067000Z",
"spacegroup": 82
},
{
"id": "mp-1077691",
"created_at": "2022-09-04T14:47:12.382227Z",
"structure_string": "Sr4 Ca28 Mn24 Fe8 O80\n1.0\n-0.000198 0.008476 10.935962\n11.141621 0.007980 -0.000181\n-5.559743 15.355280 -5.456095\nSr Ca Mn Fe O\n4 28 24 8 80\ndirect\n0.308340 0.560723 0.609854 Sr\n0.057784 0.297894 0.610783 Sr\n0.559786 0.299122 0.611132 Sr\n0.447684 0.200381 0.889485 Sr\n0.304627 0.064186 0.107879 Ca\n0.302245 0.060205 0.603913 Ca\n0.305556 0.565633 0.108497 Ca\n0.806022 0.063818 0.107673 Ca\n0.806225 0.061418 0.606414 Ca\n0.806936 0.564581 0.108326 Ca\n0.807354 0.563124 0.605988 Ca\n0.199379 0.435492 0.391576 Ca\n0.197319 0.437451 0.895178 Ca\n0.198026 0.936003 0.391766 Ca\n0.198293 0.935810 0.893320 Ca\n0.698307 0.435692 0.392638 Ca\n0.699693 0.438266 0.895356 Ca\n0.699682 0.936580 0.392079 Ca\n0.700088 0.938209 0.893421 Ca\n0.056183 0.294115 0.108235 Ca\n0.055543 0.792874 0.107575 Ca\n0.055476 0.794837 0.606075 Ca\n0.556127 0.293731 0.108396 Ca\n0.556333 0.794279 0.108557 Ca\n0.556550 0.794699 0.606362 Ca\n0.448079 0.207204 0.391573 Ca\n0.449856 0.706239 0.392599 Ca\n0.449352 0.707057 0.894765 Ca\n0.948247 0.205879 0.391692 Ca\n0.950596 0.206014 0.892228 Ca\n0.948857 0.706071 0.392325 Ca\n0.947736 0.707237 0.892993 Ca\n0.005353 0.999346 0.499200 Mn\n0.003366 0.499697 0.497537 Mn\n0.505207 0.498849 0.497066 Mn\n0.256007 0.250968 0.001585 Mn\n0.253056 0.247737 0.496086 Mn\n0.254564 0.749500 0.498052 Mn\n0.754349 0.248385 0.498466 Mn\n0.755266 0.749871 0.499197 Mn\n0.109594 0.095663 0.249474 Mn\n0.107883 0.093071 0.751058 Mn\n0.110091 0.597690 0.250760 Mn\n0.107881 0.601781 0.751510 Mn\n0.609596 0.096425 0.250940 Mn\n0.613140 0.093720 0.748633 Mn\n0.609258 0.597625 0.251303 Mn\n0.616492 0.602709 0.752421 Mn\n0.359001 0.404289 0.248813 Mn\n0.362568 0.405759 0.752575 Mn\n0.359235 0.902157 0.250367 Mn\n0.357130 0.902059 0.747818 Mn\n0.859071 0.403579 0.249213 Mn\n0.863208 0.403883 0.751033 Mn\n0.861198 0.902857 0.251012 Mn\n0.859355 0.900376 0.748846 Mn\n0.006386 0.002400 0.001466 Fe\n0.005368 0.498108 0.999176 Fe\n0.505451 0.000732 0.001755 Fe\n0.504637 0.998366 0.498001 Fe\n0.505750 0.500590 0.001969 Fe\n0.255009 0.750615 0.000607 Fe\n0.756617 0.250397 0.001134 Fe\n0.756454 0.751037 0.001320 Fe\n0.122592 0.116350 0.484324 O\n0.124772 0.122499 0.987364 O\n0.122727 0.623093 0.486186 O\n0.123849 0.621019 0.989162 O\n0.622821 0.118197 0.484982 O\n0.627073 0.119008 0.992300 O\n0.623891 0.621542 0.487921 O\n0.624507 0.621751 0.989696 O\n0.139577 0.379660 0.015793 O\n0.131626 0.374110 0.503709 O\n0.135467 0.880763 0.012164 O\n0.134821 0.878918 0.509628 O\n0.636735 0.381929 0.014797 O\n0.636451 0.380726 0.508829 O\n0.634833 0.879055 0.012500 O\n0.636021 0.877648 0.510375 O\n0.371359 0.115917 0.487795 O\n0.370994 0.118217 0.990965 O\n0.374454 0.618749 0.486247 O\n0.373899 0.618198 0.989775 O\n0.871150 0.115246 0.485253 O\n0.874169 0.117141 0.986399 O\n0.871652 0.620573 0.487465 O\n0.873967 0.617822 0.988023 O\n0.384779 0.382876 0.015300 O\n0.382881 0.378102 0.505320 O\n0.385819 0.882353 0.012406 O\n0.384414 0.879893 0.509850 O\n0.886382 0.383172 0.012770 O\n0.878671 0.380196 0.507545 O\n0.886378 0.883765 0.013269 O\n0.885259 0.881270 0.511454 O\n0.082496 0.098746 0.133395 O\n0.079575 0.085780 0.629977 O\n0.082681 0.595590 0.136125 O\n0.073294 0.590499 0.633980 O\n0.580905 0.095946 0.137144 O\n0.583020 0.084763 0.632303 O\n0.580876 0.597012 0.137143 O\n0.577326 0.590167 0.632945 O\n0.448988 0.405624 0.366796 O\n0.448273 0.409745 0.866431 O\n0.445164 0.904668 0.365543 O\n0.443864 0.909349 0.863868 O\n0.941545 0.406859 0.363778 O\n0.954309 0.400746 0.867997 O\n0.944389 0.905563 0.367510 O\n0.947450 0.905052 0.863677 O\n0.327453 0.285283 0.130038 O\n0.322133 0.294778 0.633231 O\n0.329757 0.790760 0.135233 O\n0.326380 0.794366 0.631353 O\n0.832254 0.289362 0.135582 O\n0.821779 0.285075 0.629156 O\n0.832894 0.788993 0.135820 O\n0.827309 0.789271 0.631885 O\n0.197523 0.210537 0.366965 O\n0.194865 0.215392 0.871774 O\n0.194675 0.710023 0.366506 O\n0.195342 0.713501 0.866592 O\n0.694712 0.208967 0.366409 O\n0.691286 0.208059 0.863948 O\n0.695677 0.710555 0.367487 O\n0.700193 0.715663 0.866232 O\n0.427252 0.072515 0.250161 O\n0.428940 0.063843 0.741229 O\n0.429765 0.576584 0.250340 O\n0.436198 0.573887 0.757644 O\n0.925018 0.069832 0.250095 O\n0.919865 0.068054 0.749292 O\n0.925080 0.574070 0.250313 O\n0.928300 0.578107 0.749649 O\n0.173054 0.430907 0.250144 O\n0.186349 0.439085 0.758376 O\n0.178884 0.923539 0.249862 O\n0.179209 0.919607 0.750045 O\n0.677715 0.427218 0.250219 O\n0.683778 0.441189 0.759133 O\n0.674462 0.927750 0.250210 O\n0.675932 0.922292 0.749853 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.007646230429964,
"density_atomic": 0.0769249474423865,
"volume": 1871.9544801489772,
"volume_molar": 7.828592622062338,
"formula_full": "Sr4 Ca28 Mn24 Fe8 O80",
"formula_reduced": "SrCa7Mn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1106.78858789,
"energy_per_atom": -7.686031860347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.74858789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.6127763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.269000Z",
"spacegroup": 1
},
{
"id": "mp-1076197",
"created_at": "2022-09-04T14:41:53.349105Z",
"structure_string": "Sr16 Ca16 Mn24 Fe8 O80\n1.0\n-0.000685 -0.010189 11.000553\n11.107525 -0.002078 -0.000431\n-5.556019 15.884647 -5.514081\nSr Ca Mn Fe O\n16 16 24 8 80\ndirect\n0.309959 0.559074 0.611469 Sr\n0.807840 0.056929 0.609356 Sr\n0.810654 0.558200 0.611188 Sr\n0.196045 0.439841 0.386023 Sr\n0.200352 0.443646 0.893448 Sr\n0.697072 0.440106 0.386011 Sr\n0.698732 0.938418 0.386316 Sr\n0.700747 0.941861 0.892871 Sr\n0.060378 0.300693 0.610519 Sr\n0.060155 0.802860 0.610522 Sr\n0.559306 0.303055 0.610780 Sr\n0.559349 0.801480 0.610290 Sr\n0.446303 0.196801 0.386543 Sr\n0.451784 0.199720 0.891257 Sr\n0.947059 0.195000 0.386080 Sr\n0.948675 0.200263 0.892172 Sr\n0.304298 0.061824 0.105440 Ca\n0.306014 0.058784 0.604736 Ca\n0.306307 0.565224 0.107107 Ca\n0.803186 0.062930 0.104829 Ca\n0.806870 0.562646 0.106431 Ca\n0.199875 0.936279 0.391949 Ca\n0.202762 0.937617 0.897874 Ca\n0.703359 0.440935 0.898669 Ca\n0.053257 0.292172 0.105649 Ca\n0.055712 0.792388 0.106205 Ca\n0.553976 0.292033 0.104092 Ca\n0.554811 0.791799 0.104067 Ca\n0.448718 0.703070 0.392373 Ca\n0.450524 0.707938 0.897275 Ca\n0.950164 0.704896 0.391900 Ca\n0.951413 0.708837 0.898655 Ca\n0.004536 0.998819 0.498385 Mn\n0.001921 0.499279 0.497490 Mn\n0.501793 0.498897 0.497149 Mn\n0.257449 0.251554 0.003419 Mn\n0.252321 0.248069 0.497772 Mn\n0.252281 0.748837 0.497586 Mn\n0.752884 0.249546 0.498646 Mn\n0.752581 0.747168 0.496742 Mn\n0.106169 0.088485 0.244398 Mn\n0.118515 0.094362 0.756283 Mn\n0.105575 0.599821 0.245456 Mn\n0.114125 0.604576 0.755821 Mn\n0.604439 0.088698 0.242487 Mn\n0.608659 0.100667 0.749782 Mn\n0.605244 0.594642 0.244521 Mn\n0.613248 0.597804 0.757459 Mn\n0.353179 0.407188 0.242709 Mn\n0.365936 0.405943 0.755038 Mn\n0.353385 0.897092 0.247027 Mn\n0.360350 0.903566 0.753447 Mn\n0.855816 0.406441 0.244742 Mn\n0.860698 0.411865 0.757756 Mn\n0.858967 0.895016 0.242854 Mn\n0.867973 0.901374 0.753625 Mn\n0.008709 0.001069 0.003624 Fe\n0.006899 0.501628 0.002989 Fe\n0.506608 0.001264 0.003222 Fe\n0.501811 0.998925 0.498167 Fe\n0.507059 0.501776 0.003017 Fe\n0.257045 0.752449 0.003256 Fe\n0.757690 0.253677 0.004826 Fe\n0.757219 0.750137 0.001922 Fe\n0.128282 0.118550 0.494350 O\n0.131667 0.123630 0.995440 O\n0.121479 0.624068 0.489816 O\n0.125082 0.625323 0.993835 O\n0.625251 0.123188 0.494906 O\n0.628126 0.125697 0.997785 O\n0.620810 0.622081 0.490811 O\n0.625198 0.620735 0.990101 O\n0.139014 0.379832 0.015787 O\n0.130343 0.375041 0.503439 O\n0.136827 0.880094 0.011603 O\n0.130455 0.876564 0.499628 O\n0.637563 0.383275 0.015174 O\n0.627861 0.375931 0.501011 O\n0.634736 0.878037 0.013205 O\n0.626211 0.871185 0.498568 O\n0.370925 0.118194 0.492892 O\n0.373336 0.120881 0.994042 O\n0.375655 0.622699 0.492089 O\n0.379244 0.624391 0.995312 O\n0.877109 0.121835 0.496759 O\n0.879365 0.122222 0.996306 O\n0.874526 0.623062 0.492323 O\n0.875564 0.618724 0.990321 O\n0.384668 0.382009 0.013562 O\n0.378985 0.376612 0.502016 O\n0.385826 0.884279 0.013607 O\n0.377235 0.877513 0.502923 O\n0.884689 0.384302 0.012170 O\n0.877692 0.375219 0.501743 O\n0.889220 0.882766 0.014979 O\n0.880744 0.874487 0.500400 O\n0.090872 0.092905 0.135515 O\n0.088180 0.077908 0.642107 O\n0.078008 0.594848 0.133383 O\n0.070953 0.582575 0.640074 O\n0.580855 0.095024 0.133826 O\n0.572606 0.077276 0.632328 O\n0.577157 0.595374 0.133491 O\n0.575504 0.578931 0.642273 O\n0.428917 0.415940 0.354856 O\n0.444069 0.414390 0.868969 O\n0.434731 0.916325 0.363258 O\n0.446752 0.914825 0.868920 O\n0.930260 0.416891 0.357579 O\n0.946084 0.413660 0.869361 O\n0.937222 0.914461 0.357648 O\n0.950242 0.911487 0.869660 O\n0.332928 0.293274 0.131900 O\n0.329923 0.304564 0.640942 O\n0.326602 0.790191 0.135701 O\n0.319609 0.803770 0.638830 O\n0.838569 0.293792 0.135465 O\n0.824857 0.315454 0.642913 O\n0.833844 0.784539 0.132437 O\n0.823637 0.806451 0.637323 O\n0.180856 0.188978 0.358114 O\n0.194359 0.204827 0.872019 O\n0.190085 0.696939 0.358827 O\n0.203386 0.708836 0.869320 O\n0.682083 0.183844 0.357256 O\n0.685719 0.206366 0.866250 O\n0.690227 0.687789 0.358046 O\n0.702687 0.705786 0.868552 O\n0.427495 0.059109 0.239606 O\n0.427191 0.066516 0.744425 O\n0.428269 0.577664 0.246980 O\n0.439628 0.579820 0.761149 O\n0.928145 0.061739 0.237623 O\n0.941731 0.067154 0.751674 O\n0.929512 0.577061 0.247607 O\n0.940838 0.579030 0.762581 O\n0.176041 0.428555 0.238663 O\n0.191761 0.439291 0.753007 O\n0.177050 0.918862 0.247055 O\n0.186806 0.927314 0.761520 O\n0.676130 0.425118 0.237495 O\n0.685633 0.430303 0.761335 O\n0.681234 0.922087 0.238123 O\n0.692324 0.941775 0.753395 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.35500302025415,
"density_atomic": 0.0742200430365589,
"volume": 1940.1767246223408,
"volume_molar": 8.113900927049647,
"formula_full": "Sr16 Ca16 Mn24 Fe8 O80",
"formula_reduced": "Sr2Ca2Mn3FeO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1101.80955559,
"energy_per_atom": -7.651455247152778,
"energy_above_hull": null,
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"energy_uncorrected": -988.76955559,
"band_gap": 0.0,
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"total_magnetization": 135.6918652,
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"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 1
},
{
"id": "mp-1076601",
"created_at": "2022-09-04T14:41:50.049235Z",
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{
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{
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{
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{
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{
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}
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}