HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12164",
"results": [
{
"id": "mp-1244873",
"created_at": "2022-09-04T14:46:04.230346Z",
"structure_string": "Cr24 Fe8 O48\n1.0\n9.181608 -0.240001 -0.250541\n-0.178303 10.225770 0.519932\n-0.262461 0.517108 10.343882\nCr Fe O\n24 8 48\ndirect\n0.490041 0.033783 0.323575 Cr\n0.272270 0.843142 0.209642 Cr\n0.083244 0.312330 0.530809 Cr\n0.755066 0.090326 0.077027 Cr\n0.636551 0.528472 0.222409 Cr\n0.252616 0.567422 0.487897 Cr\n0.890310 0.936532 0.548046 Cr\n0.581838 0.870362 0.871123 Cr\n0.918810 0.406587 0.288428 Cr\n0.229478 0.070948 0.472803 Cr\n0.151588 0.160637 0.055210 Cr\n0.838675 0.708711 0.796371 Cr\n0.569964 0.595921 0.784545 Cr\n0.503670 0.845279 0.608394 Cr\n0.710888 0.213690 0.420568 Cr\n0.455313 0.333826 0.583692 Cr\n0.787690 0.422195 0.649648 Cr\n0.589385 0.130833 0.799307 Cr\n0.263908 0.049084 0.755206 Cr\n0.954049 0.643434 0.417085 Cr\n0.677418 0.848616 0.288786 Cr\n0.970125 0.002743 0.871893 Cr\n0.217296 0.419716 0.793237 Cr\n0.421989 0.340652 0.014930 Cr\n0.032658 0.641945 0.127485 Fe\n0.937734 0.460647 0.947197 Fe\n0.370749 0.323037 0.303484 Fe\n0.219449 0.760223 0.683192 Fe\n0.583060 0.615001 0.490521 Fe\n0.309868 0.644246 0.944443 Fe\n0.462501 0.068432 0.053833 Fe\n0.995388 0.916672 0.273624 Fe\n0.170052 0.599175 0.793379 O\n0.087836 0.749156 0.281357 O\n0.209477 0.340651 0.972002 O\n0.784964 0.506166 0.806667 O\n0.411620 0.208871 0.732507 O\n0.315652 0.940818 0.610184 O\n0.417622 0.485609 0.879436 O\n0.243715 0.704103 0.099297 O\n0.708909 0.365111 0.279575 O\n0.257026 0.410146 0.610799 O\n0.674731 0.273602 0.606529 O\n0.587935 0.677045 0.299271 O\n0.043624 0.985004 0.439746 O\n0.355738 0.192272 0.149877 O\n0.417694 0.459537 0.419586 O\n0.143846 0.118808 0.877745 O\n0.916610 0.261864 0.416430 O\n0.979311 0.366128 0.682415 O\n0.848273 0.814988 0.412917 O\n0.743430 0.010725 0.910720 O\n0.150117 0.138790 0.621260 O\n0.385397 0.700454 0.540077 O\n0.854614 0.592797 0.245844 O\n0.199874 0.248435 0.384109 O\n0.452990 0.443939 0.158902 O\n0.568577 0.902023 0.432852 O\n0.672878 0.721250 0.653333 O\n0.100712 0.686810 0.550288 O\n0.481092 0.187215 0.424365 O\n0.775592 0.058836 0.531040 O\n0.017156 0.448653 0.126547 O\n0.821393 0.920465 0.165524 O\n0.673741 0.107014 0.261149 O\n0.676733 0.709520 0.907967 O\n0.132714 0.976357 0.139648 O\n0.902845 0.886107 0.729924 O\n0.436332 0.006574 0.884934 O\n0.485349 0.912079 0.179735 O\n0.074196 0.484854 0.409432 O\n0.799801 0.538341 0.508842 O\n0.429917 0.750240 0.787452 O\n0.597248 0.218778 0.978360 O\n0.303308 0.975203 0.340737 O\n0.561736 0.478341 0.649407 O\n0.961041 0.664376 0.955048 O\n0.940792 0.147043 0.009878 O\n0.157625 0.897630 0.807649 O\n0.600858 0.973328 0.708051 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.226021675484126,
"density_atomic": 0.082674600252579,
"volume": 967.6490694311453,
"volume_molar": 7.284148627996713,
"formula_full": "Cr24 Fe8 O48",
"formula_reduced": "Cr3FeO6",
"formula_anonymous": "AB3C6",
"energy": -682.3379284600001,
"energy_per_atom": -8.52922410575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.33792846,
"band_gap": 0.0144000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 106.0007661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.001000Z",
"spacegroup": 1
},
{
"id": "mp-1213676",
"created_at": "2022-09-04T14:42:04.408342Z",
"structure_string": "Eu16 Ni36 P22\n1.0\n0.000000 0.000000 -3.934713\n-9.159593 -15.864881 0.000000\n-9.159593 15.864881 0.000000\nEu Ni P\n16 36 22\ndirect\n0.500000 0.523799 0.047599 Eu\n0.500000 0.523799 0.476201 Eu\n0.500000 0.952401 0.476201 Eu\n0.500000 0.738696 0.477393 Eu\n0.500000 0.738696 0.261304 Eu\n0.500000 0.522607 0.261304 Eu\n0.000000 0.219917 0.439833 Eu\n-0.000000 0.219917 0.780083 Eu\n-0.000000 0.560167 0.780083 Eu\n-0.000000 0.000123 0.215403 Eu\n-0.000000 0.215280 0.999877 Eu\n-0.000000 0.215280 0.215403 Eu\n0.000000 0.784597 0.784720 Eu\n-0.000000 0.784597 0.999877 Eu\n0.000000 0.000123 0.784720 Eu\n-0.000000 -0.000000 0.000000 Eu\n0.500000 0.290185 0.580369 Ni\n0.500000 0.290185 0.709815 Ni\n0.500000 0.419631 0.709815 Ni\n0.500000 0.924096 0.294263 Ni\n0.500000 0.370168 0.075904 Ni\n0.500000 0.370168 0.294263 Ni\n0.500000 0.705737 0.629832 Ni\n0.500000 0.705737 0.075904 Ni\n0.500000 0.924096 0.629832 Ni\n0.000000 0.600409 0.631575 Ni\n-0.000000 0.031166 0.399591 Ni\n0.000000 0.031166 0.631575 Ni\n-0.000000 0.368425 0.968834 Ni\n-0.000000 0.368425 0.399591 Ni\n-0.000000 0.600409 0.968834 Ni\n0.000000 0.815932 0.631863 Ni\n-0.000000 0.815932 0.184068 Ni\n-0.000000 0.368137 0.184068 Ni\n-0.000000 0.593377 0.186754 Ni\n0.000000 0.593377 0.406623 Ni\n0.000000 0.813246 0.406623 Ni\n0.500000 0.926722 0.853443 Ni\n0.500000 0.926722 0.073278 Ni\n0.500000 0.146557 0.073278 Ni\n0.500000 0.500772 0.630431 Ni\n0.500000 0.129659 0.499228 Ni\n0.500000 0.129659 0.630431 Ni\n0.500000 0.369569 0.870341 Ni\n0.500000 0.369569 0.499228 Ni\n0.500000 0.500772 0.870341 Ni\n-0.000000 0.384063 0.768126 Ni\n0.000000 0.384063 0.615937 Ni\n0.000000 0.231874 0.615937 Ni\n0.500000 0.145413 0.290826 Ni\n0.500000 0.145413 0.854587 Ni\n0.500000 0.709174 0.854587 Ni\n-0.000000 0.666667 0.333333 P\n0.500000 0.854355 0.708711 P\n0.500000 0.854355 0.145645 P\n0.500000 0.291289 0.145645 P\n0.000000 0.883672 0.331074 P\n-0.000000 0.447402 0.116328 P\n-0.000000 0.447402 0.331074 P\n0.000000 0.668926 0.552598 P\n-0.000000 0.668926 0.116328 P\n0.000000 0.883672 0.552598 P\n0.000000 0.451984 0.903968 P\n-0.000000 0.451984 0.548016 P\n-0.000000 0.096032 0.548016 P\n0.500000 0.640575 0.711432 P\n0.500000 0.070857 0.359425 P\n0.500000 0.070857 0.711432 P\n0.500000 0.288568 0.929143 P\n0.500000 0.288568 0.359425 P\n0.500000 0.640575 0.929143 P\n0.500000 0.072459 0.144917 P\n0.500000 0.072459 0.927541 P\n0.500000 0.855083 0.927541 P\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Eu",
"Ni",
"P"
],
"chemical_system": "Eu-Ni-P",
"density": 7.588336695264817,
"density_atomic": 0.0647106360339016,
"volume": 1143.5523514439224,
"volume_molar": 9.306261117330122,
"formula_full": "Eu16 Ni36 P22",
"formula_reduced": "Eu8Ni18P11",
"formula_anonymous": "A8B11C18",
"energy": -550.28308622,
"energy_per_atom": -7.436257921891891,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.28308622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 106.0308343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.498000Z",
"spacegroup": 187
},
{
"id": "mp-1199796",
"created_at": "2022-09-04T14:44:16.624251Z",
"structure_string": "Gd18 C18 O72\n1.0\n6.118545 -10.597631 0.000000\n6.118545 10.597631 0.000000\n0.000000 0.000000 9.771643\nGd C O\n18 18 72\ndirect\n0.435856 0.221421 0.260063 Gd\n0.778579 0.214435 0.260063 Gd\n0.785565 0.564144 0.260063 Gd\n0.435856 0.221421 0.739937 Gd\n0.778579 0.214435 0.739937 Gd\n0.785565 0.564144 0.739937 Gd\n0.103637 0.555777 0.243777 Gd\n0.444223 0.547860 0.243777 Gd\n0.452140 0.896363 0.243777 Gd\n0.103637 0.555777 0.756223 Gd\n0.444223 0.547860 0.756223 Gd\n0.452140 0.896363 0.756223 Gd\n0.119759 0.889933 0.244595 Gd\n0.110067 0.229826 0.244595 Gd\n0.770174 0.880241 0.244595 Gd\n0.119759 0.889933 0.755405 Gd\n0.110067 0.229826 0.755405 Gd\n0.770174 0.880241 0.755405 Gd\n0.157159 0.471718 0.500000 C\n0.528282 0.685441 0.500000 C\n0.314559 0.842841 0.500000 C\n0.555680 0.426196 0.500000 C\n0.573804 0.129484 0.500000 C\n0.870516 0.444320 0.500000 C\n0.196356 0.027445 0.500000 C\n0.972555 0.168911 0.500000 C\n0.831089 0.803644 0.500000 C\n0.242592 0.781110 0.000000 C\n0.218890 0.461481 0.000000 C\n0.538519 0.757408 0.000000 C\n0.892796 0.795837 0.000000 C\n0.204163 0.096959 0.000000 C\n0.903041 0.107204 0.000000 C\n0.487669 0.355097 0.000000 C\n0.644903 0.132571 0.000000 C\n0.867429 0.512331 0.000000 C\n0.153112 0.576180 0.500000 O\n0.423820 0.576931 0.500000 O\n0.423069 0.846888 0.500000 O\n0.157137 0.421992 0.384085 O\n0.578008 0.735145 0.384085 O\n0.264855 0.842863 0.384085 O\n0.157137 0.421992 0.615915 O\n0.578008 0.735145 0.615915 O\n0.264855 0.842863 0.615915 O\n0.496130 0.303874 0.500000 O\n0.696126 0.192257 0.500000 O\n0.807743 0.503870 0.500000 O\n0.514621 0.099724 0.384580 O\n0.900276 0.414897 0.384580 O\n0.585103 0.485379 0.384580 O\n0.514621 0.099724 0.615420 O\n0.900276 0.414897 0.615420 O\n0.585103 0.485379 0.615420 O\n0.093271 0.919191 0.500000 O\n0.080809 0.174080 0.500000 O\n0.825920 0.906729 0.500000 O\n0.246964 0.078132 0.384671 O\n0.921868 0.168832 0.384671 O\n0.831168 0.753036 0.384671 O\n0.246964 0.078132 0.615329 O\n0.921868 0.168832 0.615329 O\n0.831168 0.753036 0.615329 O\n0.164740 0.529558 0.000000 O\n0.470442 0.635182 0.000000 O\n0.364818 0.835260 0.000000 O\n0.182061 0.754327 0.115435 O\n0.245673 0.427735 0.115435 O\n0.572265 0.817939 0.115435 O\n0.182061 0.754327 0.884565 O\n0.245673 0.427735 0.884565 O\n0.572265 0.817939 0.884565 O\n0.145550 0.975413 0.000000 O\n0.024587 0.170137 0.000000 O\n0.829863 0.854450 0.000000 O\n0.923800 0.766982 0.115907 O\n0.233018 0.156818 0.115907 O\n0.843182 0.076200 0.115907 O\n0.923800 0.766982 0.884093 O\n0.233018 0.156818 0.884093 O\n0.843182 0.076200 0.884093 O\n0.484880 0.247669 0.000000 O\n0.752331 0.237210 0.000000 O\n0.762790 0.515120 0.000000 O\n0.487803 0.405875 0.115743 O\n0.594125 0.081928 0.115743 O\n0.918072 0.512197 0.115743 O\n0.487803 0.405875 0.884257 O\n0.594125 0.081928 0.884257 O\n0.918072 0.512197 0.884257 O\n0.666667 0.333333 0.241444 O\n0.666667 0.333333 0.758556 O\n0.333333 0.666667 0.254443 O\n0.333333 0.666667 0.745557 O\n0.000000 0.000000 0.256350 O\n0.000000 0.000000 0.743650 O\n0.992454 0.335793 0.190969 O\n0.664207 0.656661 0.190969 O\n0.343339 0.007546 0.190969 O\n0.992454 0.335793 0.809031 O\n0.664207 0.656661 0.809031 O\n0.343339 0.007546 0.809031 O\n0.007774 0.675832 0.309196 O\n0.324168 0.331943 0.309196 O\n0.668057 0.992226 0.309196 O\n0.007774 0.675832 0.690804 O\n0.324168 0.331943 0.690804 O\n0.668057 0.992226 0.690804 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Gd",
"C",
"O"
],
"chemical_system": "C-Gd-O",
"density": 5.501792017997066,
"density_atomic": 0.08522543285981084,
"volume": 1267.2273566231286,
"volume_molar": 7.066131033802962,
"formula_full": "Gd18 C18 O72",
"formula_reduced": "GdCO4",
"formula_anonymous": "ABC4",
"energy": -1047.10204998,
"energy_per_atom": -9.695389351666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.63804998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.4765827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.918000Z",
"spacegroup": 174
},
{
"id": "mp-768179",
"created_at": "2022-09-04T14:40:52.478690Z",
"structure_string": "K3 Fe22 O34\n1.0\n5.803093 -0.002384 0.002982\n-2.903460 5.029104 -0.001230\n0.012058 0.000765 23.513381\nK Fe O\n3 22 34\ndirect\n0.361129 0.680504 0.750539 K\n0.643228 0.401097 0.249851 K\n0.926193 0.083193 0.250109 K\n0.168776 0.832677 0.896196 Fe\n0.168953 0.832201 0.603871 Fe\n0.330867 0.671436 0.170928 Fe\n0.332554 0.665866 0.025620 Fe\n0.331734 0.671496 0.329185 Fe\n0.168912 0.336674 0.896107 Fe\n0.168903 0.336381 0.603879 Fe\n0.331605 0.665984 0.474178 Fe\n0.999978 0.999424 0.000475 Fe\n0.999126 0.000559 0.499350 Fe\n0.665433 0.832603 0.603737 Fe\n0.665423 0.832849 0.896314 Fe\n0.337065 0.168816 0.104194 Fe\n0.337362 0.168799 0.395730 Fe\n0.668569 0.333953 0.672894 Fe\n0.831237 0.663660 0.103935 Fe\n0.668768 0.335052 0.827467 Fe\n0.667107 0.332773 0.974487 Fe\n0.831477 0.663741 0.396005 Fe\n0.667030 0.333630 0.525365 Fe\n0.831518 0.168532 0.395797 Fe\n0.831397 0.168636 0.104161 Fe\n0.157472 0.843296 0.442375 O\n0.158222 0.843006 0.057581 O\n0.025908 0.512846 0.646937 O\n0.026418 0.513301 0.853197 O\n0.345507 0.646064 0.250043 O\n0.156258 0.312757 0.442528 O\n0.999987 0.999013 0.144226 O\n0.000554 0.999106 0.355707 O\n0.001042 0.000656 0.857245 O\n0.000777 0.000032 0.642864 O\n0.334187 0.667260 0.557027 O\n0.333729 0.667029 0.942962 O\n0.156054 0.312230 0.057217 O\n0.490160 0.977842 0.853727 O\n0.489936 0.977387 0.646436 O\n0.312185 0.156240 0.556087 O\n0.312439 0.156287 0.943643 O\n0.490293 0.512009 0.646371 O\n0.489971 0.512601 0.853623 O\n0.510135 0.490773 0.353437 O\n0.509144 0.491140 0.146424 O\n0.686497 0.843662 0.442595 O\n0.687140 0.844334 0.057277 O\n0.516385 0.032093 0.350234 O\n0.666966 0.333286 0.442345 O\n0.658353 0.329654 0.750166 O\n0.666964 0.333319 0.057605 O\n0.515931 0.032119 0.149843 O\n0.844133 0.687176 0.943668 O\n0.844740 0.687851 0.556130 O\n0.969638 0.485567 0.149170 O\n0.970346 0.485945 0.350961 O\n0.844628 0.157715 0.556345 O\n0.844329 0.156670 0.943631 O\n",
"nsites": 59,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 4.574226526934274,
"density_atomic": 0.0859983096855767,
"volume": 686.0599960128663,
"volume_molar": 7.002626891177153,
"formula_full": "K3 Fe22 O34",
"formula_reduced": "K3(Fe11O17)2",
"formula_anonymous": "A3B22C34",
"energy": -447.33532834,
"energy_per_atom": -7.581954717627118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.34532834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.5045702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.266000Z",
"spacegroup": 6
},
{
"id": "mp-685293",
"created_at": "2022-09-04T14:42:14.126133Z",
"structure_string": "Li21 Mn33 O72\n1.0\n5.056550 -0.056985 2.965345\n1.631791 4.786356 2.965345\n0.010875 0.007690 53.346369\nLi Mn O\n21 33 72\ndirect\n0.129487 0.129487 0.011744 Li\n0.125788 0.125788 0.125713 Li\n0.125785 0.125785 0.235562 Li\n0.874343 0.874343 0.096060 Li\n0.127060 0.127060 0.346774 Li\n0.125657 0.125657 0.459495 Li\n0.872940 0.872940 0.208781 Li\n0.874215 0.874215 0.319993 Li\n0.114500 0.114500 0.570730 Li\n0.874212 0.874212 0.429843 Li\n0.126522 0.126522 0.679067 Li\n0.499819 0.499819 0.611376 Li\n0.870513 0.870513 0.543812 Li\n0.117385 0.117385 0.794399 Li\n0.887985 0.887985 0.651372 Li\n0.500000 0.500000 0.777778 Li\n0.112015 0.112015 0.904184 Li\n0.882615 0.882615 0.761158 Li\n0.500181 0.500181 0.944179 Li\n0.873478 0.873478 0.876489 Li\n0.885500 0.885500 0.984825 Li\n0.002947 0.498902 0.054448 Mn\n0.498902 0.002947 0.054448 Mn\n0.506225 0.506225 -0.002244 Mn\n0.501566 0.501566 0.054432 Mn\n0.001457 0.503066 0.166773 Mn\n0.497902 0.497902 0.110530 Mn\n0.499912 0.499912 0.166783 Mn\n0.000000 0.500000 0.277778 Mn\n0.503066 0.001457 0.166773 Mn\n0.497789 0.497789 0.222288 Mn\n0.500000 0.500000 0.277778 Mn\n-0.001457 0.496934 0.388783 Mn\n0.502211 0.502211 0.333267 Mn\n0.500000 0.000000 0.277778 Mn\n0.500088 0.500088 0.388773 Mn\n0.997053 0.501098 0.501108 Mn\n0.496934 -0.001457 0.388783 Mn\n0.501098 0.997053 0.501108 Mn\n0.502098 0.502098 0.445025 Mn\n0.498434 0.498434 0.501124 Mn\n0.998530 0.498373 0.611281 Mn\n0.498373 0.998530 0.611281 Mn\n0.493775 0.493775 0.557800 Mn\n-0.003971 0.502555 0.722139 Mn\n0.502615 0.502615 0.665805 Mn\n0.502555 -0.003971 0.722139 Mn\n0.501141 0.501141 0.722242 Mn\n0.003971 0.497445 0.833416 Mn\n0.498859 0.498859 0.833313 Mn\n0.001470 0.501627 0.944274 Mn\n0.497445 0.003971 0.833416 Mn\n0.501627 0.001470 0.944274 Mn\n0.497385 0.497385 0.889751 Mn\n0.267151 0.267151 0.028191 O\n0.264539 0.264539 0.078902 O\n0.270248 0.707831 0.028846 O\n0.707831 0.270248 0.028846 O\n0.284914 0.747007 0.078914 O\n0.266563 0.266563 0.139155 O\n0.747007 0.284914 0.078914 O\n0.267936 0.267936 0.191021 O\n0.260282 0.713064 0.142416 O\n0.736781 0.736781 0.030947 O\n0.735746 0.735746 0.080640 O\n0.713064 0.260282 0.142416 O\n0.262074 0.262074 0.250582 O\n0.293534 0.730887 0.193117 O\n0.730887 0.293534 0.193117 O\n0.733988 0.733988 0.142182 O\n0.267371 0.267371 0.301420 O\n0.255970 0.713674 0.249154 O\n0.713674 0.255970 0.249154 O\n0.730685 0.730685 0.195188 O\n0.286326 0.744030 0.306402 O\n0.269315 0.269315 0.360368 O\n0.266012 0.266012 0.413373 O\n0.744030 0.286326 0.306402 O\n0.269113 0.706466 0.362439 O\n0.732629 0.732629 0.254135 O\n0.706466 0.269113 0.362439 O\n0.737926 0.737926 0.304974 O\n0.264254 0.264254 0.474916 O\n0.286936 0.739718 0.413140 O\n0.252993 0.715086 0.476642 O\n0.263219 0.263219 0.524608 O\n0.732064 0.732064 0.364534 O\n0.739718 0.286936 0.413140 O\n0.715086 0.252993 0.476642 O\n0.733437 0.733437 0.416401 O\n0.256671 0.256671 0.585671 O\n0.292169 0.729752 0.526710 O\n0.254671 0.254671 0.633681 O\n0.729752 0.292169 0.526710 O\n0.735461 0.735461 0.476654 O\n0.258252 0.710957 0.581781 O\n0.732849 0.732849 0.527365 O\n0.710957 0.258252 0.581781 O\n0.289499 0.742873 0.639837 O\n0.266227 0.266227 0.695648 O\n0.261146 0.261146 0.745462 O\n0.742873 0.289499 0.639837 O\n0.270035 0.706656 0.695828 O\n0.745972 0.745972 0.588448 O\n0.706656 0.270035 0.695828 O\n0.742273 0.742273 0.636708 O\n0.248399 0.248399 0.810870 O\n0.291103 0.747665 0.745186 O\n0.260434 0.260434 0.857195 O\n0.739566 0.739566 0.698361 O\n0.252335 0.708897 0.810369 O\n0.747665 0.291103 0.745186 O\n0.708897 0.252335 0.810369 O\n0.751601 0.751601 0.744686 O\n0.257727 0.257727 0.918847 O\n0.293344 0.729965 0.859727 O\n0.257127 0.710501 0.915718 O\n0.254028 0.254028 0.967108 O\n0.729965 0.293344 0.859727 O\n0.738854 0.738854 0.810094 O\n0.710501 0.257127 0.915718 O\n0.733773 0.733773 0.859907 O\n0.289043 0.741748 0.973774 O\n0.741748 0.289043 0.973774 O\n0.745329 0.745329 0.921875 O\n0.743329 0.743329 0.969884 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9861390725210444,
"density_atomic": 0.09723430066317962,
"volume": 1295.8390109315949,
"volume_molar": 6.193432481054955,
"formula_full": "Li21 Mn33 O72",
"formula_reduced": "Li7Mn11O24",
"formula_anonymous": "A7B11C24",
"energy": -952.44697117,
"energy_per_atom": -7.559102945793651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -847.93897117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.8828556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.788000Z",
"spacegroup": 12
},
{
"id": "mp-764887",
"created_at": "2022-09-04T14:44:12.990894Z",
"structure_string": "Co36 P24 O96\n1.0\n9.925922 0.000000 0.000000\n0.000000 8.800006 0.000000\n0.000000 3.276210 20.444861\nCo P O\n36 24 96\ndirect\n0.906004 0.930346 0.940560 Co\n0.393321 0.909038 0.891961 Co\n0.218488 0.962576 0.544949 Co\n0.614687 0.888586 0.582768 Co\n0.580629 0.787684 0.783738 Co\n0.112939 0.960769 0.244420 Co\n0.705075 0.896150 0.296526 Co\n0.080629 0.712316 0.716262 Co\n0.114687 0.611414 0.917232 Co\n0.718488 0.537424 0.955051 Co\n0.277722 0.763941 0.359793 Co\n0.881789 0.718830 0.423436 Co\n0.893321 0.590962 0.608039 Co\n0.381789 0.781170 0.076564 Co\n0.777722 0.736059 0.140207 Co\n0.406004 0.569654 0.559440 Co\n0.387061 0.460769 0.744420 Co\n0.794925 0.396150 0.796526 Co\n0.205075 0.603850 0.203474 Co\n0.612939 0.539231 0.255580 Co\n0.593996 0.430346 0.440560 Co\n0.222278 0.263941 0.859793 Co\n0.618211 0.218830 0.923436 Co\n0.106679 0.409038 0.391961 Co\n0.118211 0.281170 0.576564 Co\n0.722278 0.236059 0.640207 Co\n0.281512 0.462576 0.044949 Co\n0.885313 0.388586 0.082768 Co\n0.919371 0.287684 0.283738 Co\n0.294925 0.103850 0.703474 Co\n0.887061 0.039231 0.755580 Co\n0.419371 0.212316 0.216262 Co\n0.385313 0.111414 0.417232 Co\n0.781512 0.037424 0.455051 Co\n0.606679 0.090962 0.108039 Co\n0.093996 0.069654 0.059440 Co\n0.129950 0.950229 0.828372 P\n0.644971 0.869789 0.998001 P\n0.925140 0.967557 0.605384 P\n0.357543 0.807269 0.670107 P\n0.857543 0.692731 0.829893 P\n0.554234 0.801268 0.439055 P\n0.432210 0.849714 0.218752 P\n0.425140 0.532443 0.894616 P\n0.144971 0.630211 0.501999 P\n0.629950 0.549771 0.671628 P\n0.932210 0.650286 0.281248 P\n0.054234 0.698732 0.060945 P\n0.945766 0.301268 0.939055 P\n0.067790 0.349714 0.718752 P\n0.370050 0.450229 0.328372 P\n0.855029 0.369789 0.498001 P\n0.574860 0.467557 0.105384 P\n0.567790 0.150286 0.781248 P\n0.445766 0.198732 0.560945 P\n0.142457 0.307269 0.170107 P\n0.642457 0.192731 0.329893 P\n0.074860 0.032443 0.394616 P\n0.355029 0.130211 0.001999 P\n0.870050 0.049771 0.171628 P\n0.535359 0.994534 0.825196 O\n0.495443 0.843071 0.981663 O\n0.072840 0.899962 0.765147 O\n0.241983 0.921791 0.646516 O\n0.443361 0.889857 0.716319 O\n0.202517 0.818697 0.875507 O\n0.812450 0.950649 0.556039 O\n0.787198 0.842259 0.794397 O\n0.741416 0.742710 0.983716 O\n0.955481 0.939138 0.430793 O\n0.609667 0.913878 0.484157 O\n0.132555 0.939565 0.342649 O\n0.938537 0.726701 0.890174 O\n0.969061 0.803688 0.637935 O\n0.426716 0.878975 0.402899 O\n0.986765 0.972209 0.139454 O\n0.469061 0.696312 0.862065 O\n0.438537 0.773299 0.609826 O\n0.292716 0.982966 0.044534 O\n0.756817 0.929083 0.192413 O\n0.317833 0.878405 0.265835 O\n0.241416 0.757290 0.516284 O\n0.669250 0.781619 0.391144 O\n0.287198 0.657741 0.705603 O\n0.312450 0.549351 0.943961 O\n0.702517 0.681303 0.624493 O\n0.943361 0.610143 0.783681 O\n0.653559 0.882821 0.073028 O\n0.741983 0.578209 0.853484 O\n0.880585 0.766202 0.325495 O\n0.572840 0.600038 0.734853 O\n0.555241 0.771886 0.257536 O\n0.021384 0.856777 0.020174 O\n0.995443 0.656929 0.518337 O\n0.521384 0.643223 0.479826 O\n0.055241 0.728114 0.242464 O\n0.380585 0.733798 0.174505 O\n0.544519 0.439138 0.930793 O\n0.890333 0.413878 0.984157 O\n0.153559 0.617179 0.426972 O\n0.367445 0.439565 0.842649 O\n0.169250 0.718381 0.108856 O\n0.035359 0.505466 0.674804 O\n0.073284 0.378975 0.902899 O\n0.513235 0.472209 0.639454 O\n0.817833 0.621595 0.234165 O\n0.207284 0.482966 0.544534 O\n0.743183 0.429083 0.692413 O\n0.256817 0.570917 0.307587 O\n0.792716 0.517034 0.455466 O\n0.182167 0.378405 0.765835 O\n0.486765 0.527791 0.360546 O\n0.926716 0.621025 0.097101 O\n0.964641 0.494534 0.325196 O\n0.830750 0.281619 0.891144 O\n0.632555 0.560435 0.157351 O\n0.846441 0.382821 0.573028 O\n0.109667 0.586122 0.015843 O\n0.455481 0.560862 0.069207 O\n0.619415 0.266202 0.825495 O\n0.944759 0.271886 0.757536 O\n0.478616 0.356777 0.520174 O\n0.004557 0.343071 0.481663 O\n0.978616 0.143223 0.979826 O\n0.444759 0.228114 0.742464 O\n0.427160 0.399962 0.265147 O\n0.119415 0.233798 0.674505 O\n0.258017 0.421791 0.146516 O\n0.346441 0.117179 0.926972 O\n0.056639 0.389857 0.216319 O\n0.297483 0.318697 0.375507 O\n0.687550 0.450649 0.056039 O\n0.712802 0.342259 0.294397 O\n0.330750 0.218381 0.608856 O\n0.758584 0.242710 0.483716 O\n0.682167 0.121595 0.734165 O\n0.243183 0.070917 0.807587 O\n0.707284 0.017034 0.955466 O\n0.561463 0.226701 0.390174 O\n0.530939 0.303688 0.137935 O\n0.013235 0.027791 0.860546 O\n0.573284 0.121025 0.597101 O\n0.030939 0.196312 0.362065 O\n0.061463 0.273299 0.109826 O\n0.867445 0.060435 0.657351 O\n0.390333 0.086122 0.515843 O\n0.044519 0.060862 0.569207 O\n0.258584 0.257290 0.016284 O\n0.212802 0.157741 0.205603 O\n0.187550 0.049351 0.443961 O\n0.797483 0.181303 0.124493 O\n0.556639 0.110143 0.283681 O\n0.758017 0.078209 0.353484 O\n0.927160 0.100038 0.234853 O\n0.504557 0.156929 0.018337 O\n0.464641 0.005466 0.174804 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 4.092167198565779,
"density_atomic": 0.08735476702049827,
"volume": 1785.821258768783,
"volume_molar": 6.893889097760253,
"formula_full": "Co36 P24 O96",
"formula_reduced": "Co3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1185.9261606700002,
"energy_per_atom": -7.602090773525642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.00616067,
"band_gap": 2.5052000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.957000Z",
"spacegroup": 14
},
{
"id": "mp-1099931",
"created_at": "2022-09-04T14:45:07.064847Z",
"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",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.195619318412593,
"density_atomic": 0.0720273339106238,
"volume": 1999.2410128449924,
"volume_molar": 8.360910272581606,
"formula_full": "La24 Sm8 V20 Cr12 O80",
"formula_reduced": "La6Sm2V5Cr3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1263.4293421700002,
"energy_per_atom": -8.773814876180557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.48134217,
"band_gap": 0.1981000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.014000Z",
"spacegroup": 1
},
{
"id": "mp-1247609",
"created_at": "2022-09-04T14:48:03.573163Z",
"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
"nsites": 146,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.819106014743935,
"density_atomic": 0.07918341898368009,
"volume": 1843.82035878106,
"volume_molar": 7.605305299132358,
"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
"formula_anonymous": "A2B14C16D41",
"energy": -1123.20007876,
"energy_per_atom": -7.693151224383562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.16207876,
"band_gap": 0.0428000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 1
},
{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
"volume_molar": 7.600377904699944,
"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
"energy": -1161.82834999,
"energy_per_atom": -7.8501915539864875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.41634999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
"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-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
"formula_anonymous": "ABC7D7E21",
"energy": -1159.28962504,
"energy_per_atom": -7.833038007027026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.87762504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-1099694",
"created_at": "2022-09-04T14:45:06.342521Z",
"structure_string": "Sr16 Ca16 Co32 O80\n1.0\n-0.000576 -0.003189 10.763524\n11.159664 0.002646 -0.000617\n-5.575993 15.512117 -5.385378\nSr Ca Co O\n16 16 32 80\ndirect\n0.307855 0.559571 0.610507 Sr\n0.806511 0.061402 0.609909 Sr\n0.808382 0.561506 0.611223 Sr\n0.195455 0.436692 0.386332 Sr\n0.197246 0.438847 0.890997 Sr\n0.694156 0.438813 0.385253 Sr\n0.695957 0.933083 0.385362 Sr\n0.699610 0.936792 0.890514 Sr\n0.061362 0.297498 0.610854 Sr\n0.057578 0.799831 0.610358 Sr\n0.557678 0.301126 0.611798 Sr\n0.555136 0.797587 0.609723 Sr\n0.443741 0.199378 0.385825 Sr\n0.444511 0.199376 0.888396 Sr\n0.948190 0.198887 0.385951 Sr\n0.948746 0.202197 0.890400 Sr\n0.305040 0.069644 0.109205 Ca\n0.303029 0.062066 0.604399 Ca\n0.302599 0.565324 0.111338 Ca\n0.807476 0.066681 0.109140 Ca\n0.804308 0.567345 0.111830 Ca\n0.196793 0.932417 0.390737 Ca\n0.200256 0.937113 0.894445 Ca\n0.693063 0.437495 0.893514 Ca\n0.056947 0.293350 0.110139 Ca\n0.053358 0.795886 0.110244 Ca\n0.549844 0.291539 0.108568 Ca\n0.553167 0.790273 0.107610 Ca\n0.444939 0.705958 0.391017 Ca\n0.446996 0.704777 0.892567 Ca\n0.946611 0.706978 0.390919 Ca\n0.946072 0.710898 0.894036 Ca\n0.010574 0.003054 0.005648 Co\n0.004858 -0.001461 0.498611 Co\n0.006018 0.503871 0.003583 Co\n0.001997 0.500476 0.496561 Co\n0.506620 0.001690 0.005730 Co\n0.502233 -0.001303 0.498910 Co\n0.507785 0.502804 0.006378 Co\n0.501926 0.499152 0.496553 Co\n0.257247 0.253171 0.005558 Co\n0.253082 0.246603 0.497123 Co\n0.256889 0.752566 0.004071 Co\n0.252289 0.748731 0.497529 Co\n0.757123 0.254301 0.005701 Co\n0.752440 0.249036 0.496313 Co\n0.757403 0.750319 0.004181 Co\n0.752464 0.748237 0.497266 Co\n0.109230 0.088086 0.247892 Co\n0.115746 0.092123 0.751837 Co\n0.106544 0.597250 0.247760 Co\n0.112166 0.600660 0.753020 Co\n0.605628 0.087313 0.244491 Co\n0.607025 0.097035 0.749182 Co\n0.606181 0.591761 0.246333 Co\n0.611746 0.594277 0.753152 Co\n0.357079 0.409666 0.248069 Co\n0.363865 0.407030 0.751334 Co\n0.353986 0.899764 0.246471 Co\n0.359375 0.903469 0.750924 Co\n0.858310 0.409132 0.247837 Co\n0.861229 0.413703 0.756502 Co\n0.859625 0.901099 0.245329 Co\n0.864511 0.904227 0.751607 Co\n0.126099 0.115348 0.489013 O\n0.129516 0.125384 0.993674 O\n0.121327 0.624751 0.487841 O\n0.117331 0.624239 0.993195 O\n0.629236 0.128361 0.492345 O\n0.624260 0.117062 0.996146 O\n0.620337 0.623031 0.488145 O\n0.621714 0.618229 0.985339 O\n0.140042 0.382943 0.021586 O\n0.129530 0.377922 0.505283 O\n0.134279 0.887648 0.012891 O\n0.131550 0.878861 0.504678 O\n0.632011 0.386078 0.014767 O\n0.630639 0.379396 0.505364 O\n0.641149 0.870950 0.013855 O\n0.625995 0.875928 0.502806 O\n0.371865 0.111992 0.489370 O\n0.369554 0.117589 0.990732 O\n0.372835 0.620044 0.487422 O\n0.381668 0.615542 0.993444 O\n0.877419 0.118886 0.492040 O\n0.883032 0.118677 0.997510 O\n0.874205 0.619421 0.488377 O\n0.868312 0.626579 0.989621 O\n0.385484 0.381766 0.018043 O\n0.381167 0.376600 0.505141 O\n0.392739 0.884437 0.012900 O\n0.377128 0.879659 0.506724 O\n0.885712 0.393691 0.013938 O\n0.875173 0.371966 0.503383 O\n0.890096 0.884817 0.018801 O\n0.881092 0.877585 0.503968 O\n0.097427 0.105837 0.144496 O\n0.092816 0.090251 0.642867 O\n0.084738 0.607449 0.141174 O\n0.075102 0.589231 0.641146 O\n0.587453 0.101536 0.140027 O\n0.579631 0.092689 0.639624 O\n0.588123 0.605060 0.140711 O\n0.577177 0.586240 0.641384 O\n0.433975 0.408516 0.357282 O\n0.446099 0.400219 0.858110 O\n0.433809 0.898615 0.354494 O\n0.445103 0.897534 0.859129 O\n0.935600 0.411638 0.357583 O\n0.944456 0.408188 0.864355 O\n0.940370 0.899200 0.353299 O\n0.947619 0.900574 0.860452 O\n0.346586 0.288833 0.147123 O\n0.330326 0.295500 0.641492 O\n0.334657 0.786056 0.139205 O\n0.327106 0.795200 0.641782 O\n0.845065 0.291381 0.144714 O\n0.833365 0.306126 0.646527 O\n0.840133 0.782011 0.140486 O\n0.830004 0.797939 0.641782 O\n0.185899 0.196763 0.356961 O\n0.189778 0.208141 0.858259 O\n0.191407 0.705064 0.356408 O\n0.200503 0.711915 0.861615 O\n0.685585 0.195833 0.354585 O\n0.685357 0.209437 0.858091 O\n0.693447 0.695888 0.354639 O\n0.702908 0.708381 0.857564 O\n0.425386 0.055384 0.240511 O\n0.425972 0.058484 0.742844 O\n0.426705 0.569661 0.248487 O\n0.435969 0.570093 0.758166 O\n0.926779 0.058250 0.240169 O\n0.938184 0.059964 0.750282 O\n0.927372 0.570456 0.249006 O\n0.937132 0.573859 0.760376 O\n0.175433 0.435301 0.241096 O\n0.188375 0.444414 0.752031 O\n0.174791 0.927828 0.247977 O\n0.185893 0.935619 0.759434 O\n0.674302 0.430199 0.239016 O\n0.683570 0.438003 0.759399 O\n0.677643 0.928208 0.239396 O\n0.688574 0.943478 0.751531 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 4.642297394238979,
"density_atomic": 0.07728469131672702,
"volume": 1863.2409283988889,
"volume_molar": 7.792152180979993,
"formula_full": "Sr16 Ca16 Co32 O80",
"formula_reduced": "SrCaCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -990.87467471,
"energy_per_atom": -6.881074129930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -883.49867471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.371000Z",
"spacegroup": 1
}
]
}