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=85",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=83",
"results": [
{
"id": "mp-768071",
"created_at": "2022-09-04T14:46:14.106521Z",
"structure_string": "Li5 Mn17 Si2 O32\n1.0\n8.633615 -0.025326 -0.003473\n-0.025942 8.428694 -0.046596\n-0.003787 -0.046920 8.348639\nLi Mn Si O\n5 17 2 32\ndirect\n0.000008 0.501495 0.505076 Li\n0.492016 0.498260 0.993573 Li\n0.498133 0.011698 0.503010 Li\n0.756418 0.246121 0.753935 Li\n0.002084 0.006760 0.997661 Li\n0.128759 0.873894 0.378766 Mn\n0.136491 0.621974 0.116051 Mn\n0.247985 0.747760 0.742119 Mn\n0.242455 0.248226 0.251445 Mn\n0.375696 0.363308 0.624032 Mn\n0.364563 0.121622 0.873679 Mn\n0.375286 0.626275 0.374298 Mn\n0.366506 0.876878 0.125642 Mn\n0.627252 0.370411 0.375432 Mn\n0.626579 0.126079 0.126115 Mn\n0.626242 0.621573 0.626748 Mn\n0.626181 0.878087 0.873458 Mn\n0.754265 0.746232 0.249871 Mn\n0.877970 0.135682 0.382084 Mn\n0.875216 0.375612 0.122917 Mn\n0.877902 0.878500 0.633974 Mn\n0.881664 0.623274 0.868840 Mn\n0.113350 0.132051 0.636617 Si\n0.120680 0.370182 0.864175 Si\n0.107457 0.125953 0.414500 O\n0.130407 0.578342 0.860753 O\n0.134745 0.387430 0.084623 O\n0.151806 0.633491 0.376947 O\n0.107664 0.914579 0.634382 O\n0.112392 0.155105 0.852951 O\n0.115845 0.345187 0.646517 O\n0.144943 0.855774 0.124591 O\n0.325961 0.125429 0.636610 O\n0.367074 0.646461 0.135967 O\n0.353821 0.885693 0.355794 O\n0.369760 0.102378 0.110001 O\n0.340263 0.355794 0.856420 O\n0.391257 0.607458 0.608809 O\n0.400803 0.363451 0.392712 O\n0.372832 0.890058 0.893805 O\n0.622380 0.373279 0.603413 O\n0.602098 0.886804 0.119565 O\n0.617991 0.108975 0.894406 O\n0.654535 0.883131 0.637619 O\n0.607371 0.607566 0.386111 O\n0.622015 0.358924 0.141815 O\n0.645457 0.141318 0.363961 O\n0.622820 0.644661 0.855119 O\n0.849400 0.389606 0.356384 O\n0.879537 0.855612 0.862834 O\n0.861814 0.646258 0.635694 O\n0.908235 0.385929 0.885809 O\n0.882579 0.144790 0.149483 O\n0.901701 0.872056 0.397189 O\n0.901771 0.112850 0.619679 O\n0.899569 0.613791 0.106107 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 4.20064817798528,
"density_atomic": 0.0921800372521383,
"volume": 607.5068059131313,
"volume_molar": 6.533020531905138,
"formula_full": "Li5 Mn17 Si2 O32",
"formula_reduced": "Li5Mn17(SiO16)2",
"formula_anonymous": "A2B5C17D32",
"energy": -455.6051912,
"energy_per_atom": -8.135806985714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.2651912,
"band_gap": 0.3482000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0052315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.661000Z",
"spacegroup": 1
},
{
"id": "mp-1193503",
"created_at": "2022-09-04T14:47:01.293413Z",
"structure_string": "Eu10 Cd4 Sb10 O2\n1.0\n2.347559 -10.996475 0.000000\n2.347559 10.996475 0.000000\n0.000000 0.000000 14.850709\nEu Cd Sb O\n10 4 10 2\ndirect\n0.723347 0.276653 0.871795 Eu\n0.276653 0.723347 0.128205 Eu\n0.723347 0.276653 0.628205 Eu\n0.276653 0.723347 0.371795 Eu\n0.893221 0.106779 0.250000 Eu\n0.106779 0.893221 0.750000 Eu\n0.095918 0.904082 0.250000 Eu\n0.904082 0.095918 0.750000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.631730 0.368270 0.414425 Cd\n0.368270 0.631730 0.585575 Cd\n0.631730 0.368270 0.085575 Cd\n0.368270 0.631730 0.914425 Cd\n0.849947 0.150053 0.477058 Sb\n0.150053 0.849947 0.522942 Sb\n0.849947 0.150053 0.022942 Sb\n0.150053 0.849947 0.977058 Sb\n0.503344 0.496656 0.348688 Sb\n0.496656 0.503344 0.651312 Sb\n0.503344 0.496656 0.151312 Sb\n0.496656 0.503344 0.848688 Sb\n0.706872 0.293128 0.250000 Sb\n0.293128 0.706872 0.750000 Sb\n0.341551 0.658449 0.250000 O\n0.658449 0.341551 0.750000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Eu",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Eu-O-Sb",
"density": 6.9711924252537845,
"density_atomic": 0.0339098725084129,
"volume": 766.7383589705182,
"volume_molar": 17.759255091584112,
"formula_full": "Eu10 Cd4 Sb10 O2",
"formula_reduced": "Eu5Cd2Sb5O",
"formula_anonymous": "AB2C5D5",
"energy": -189.70361966,
"energy_per_atom": -7.296293063846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.40961966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0023004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.752000Z",
"spacegroup": 63
},
{
"id": "mp-769418",
"created_at": "2022-09-04T14:46:38.963072Z",
"structure_string": "Ti12 Fe16 O42\n1.0\n7.600956 0.000000 0.000000\n3.556884 8.207572 0.000000\n1.185376 1.164987 12.257523\nTi Fe O\n12 16 42\ndirect\n0.094013 0.506006 0.235054 Ti\n0.473917 0.343319 0.480962 Ti\n0.180111 0.910882 0.629861 Ti\n0.677638 0.365657 0.945783 Ti\n0.819889 0.089118 0.370139 Ti\n0.905987 0.493994 0.764946 Ti\n0.380070 0.943678 0.092898 Ti\n0.619930 0.056322 0.907102 Ti\n0.240280 0.223738 0.659872 Ti\n0.526083 0.656681 0.519038 Ti\n0.759720 0.776262 0.340128 Ti\n0.322362 0.634343 0.054217 Ti\n0.602946 0.508186 0.232383 Fe\n0.971642 0.345516 0.485547 Fe\n0.045159 0.205067 0.195813 Fe\n0.692225 0.915438 0.622376 Fe\n0.541855 0.208224 0.197817 Fe\n0.170449 0.372460 0.947000 Fe\n0.397054 0.491814 0.767617 Fe\n0.307775 0.084562 0.377624 Fe\n0.117579 0.052399 0.911993 Fe\n0.028358 0.654484 0.514453 Fe\n0.258286 0.769567 0.339918 Fe\n0.741714 0.230433 0.660082 Fe\n0.882421 0.947601 0.088007 Fe\n0.458145 0.791776 0.802183 Fe\n0.829551 0.627540 0.053000 Fe\n0.954841 0.794933 0.804187 Fe\n0.529205 0.466134 0.605558 O\n0.470795 0.533866 0.394442 O\n0.212077 0.408143 0.529594 O\n0.499738 0.167905 0.618686 O\n0.352378 0.460950 0.182916 O\n0.638540 0.523054 0.046946 O\n0.774632 0.231010 0.477706 O\n0.097503 0.329971 0.326041 O\n0.050290 0.411127 0.095788 O\n0.193094 0.105385 0.544591 O\n0.499719 0.195568 0.378218 O\n0.361460 0.476946 0.953054 O\n0.647622 0.539050 0.817084 O\n0.766321 0.266458 0.248557 O\n0.943431 0.290056 0.909315 O\n0.083075 0.012821 0.338942 O\n0.500281 0.804432 0.621782 O\n0.360669 0.083285 0.190995 O\n0.200830 0.373336 0.773845 O\n0.806906 0.894615 0.455409 O\n0.668960 0.180737 0.040871 O\n0.774041 0.956808 0.241954 O\n0.614873 0.251309 0.826400 O\n0.938242 0.341561 0.664815 O\n0.225368 0.768990 0.522294 O\n0.087888 0.033864 0.081307 O\n0.500262 0.832095 0.381314 O\n0.344687 0.127335 0.957466 O\n0.655313 0.872665 0.042534 O\n0.787923 0.591857 0.470406 O\n0.061758 0.658439 0.335185 O\n0.912112 0.966136 0.918693 O\n0.225959 0.043192 0.758046 O\n0.385127 0.748691 0.173600 O\n0.331040 0.819263 0.959129 O\n0.639331 0.916715 0.809005 O\n0.799170 0.626664 0.226155 O\n0.916925 0.987179 0.661058 O\n0.056569 0.709944 0.090685 O\n0.233679 0.733542 0.751443 O\n0.949710 0.588873 0.904212 O\n0.902497 0.670029 0.673959 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.646829054071056,
"density_atomic": 0.09154031518995628,
"volume": 764.6903973920371,
"volume_molar": 6.578676015593121,
"formula_full": "Ti12 Fe16 O42",
"formula_reduced": "Ti6Fe8O21",
"formula_anonymous": "A6B8C21",
"energy": -616.8579411100001,
"energy_per_atom": -8.812256301571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.90794111,
"band_gap": 1.1071999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0004946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.351000Z",
"spacegroup": 2
},
{
"id": "mp-705872",
"created_at": "2022-09-04T14:41:57.708965Z",
"structure_string": "Ni34 As12 O64\n1.0\n12.004207 0.000000 0.000000\n0.000000 9.942897 0.000000\n0.000000 3.643190 9.780924\nNi As O\n34 12 64\ndirect\n0.623002 0.000693 0.242850 Ni\n0.500467 0.742268 0.247636 Ni\n0.621878 0.742559 0.005255 Ni\n0.498773 0.263089 0.246499 Ni\n0.376998 0.999307 0.757150 Ni\n0.243927 0.999598 0.499399 Ni\n0.500000 0.000000 0.500000 Ni\n0.501227 0.736911 0.753501 Ni\n0.250245 0.736993 0.755663 Ni\n0.374944 0.736304 0.504377 Ni\n0.378122 0.257441 0.994745 Ni\n0.499533 0.257732 0.752364 Ni\n0.249643 0.265748 0.744541 Ni\n0.000000 0.000000 0.000000 Ni\n0.256073 0.999598 0.999399 Ni\n0.249755 0.736993 0.255663 Ni\n0.998773 0.736911 0.253501 Ni\n0.125056 0.736304 0.004377 Ni\n0.121878 0.257441 0.494745 Ni\n0.250357 0.265748 0.244541 Ni\n0.000467 0.257732 0.252364 Ni\n0.756073 0.000402 0.500601 Ni\n0.123002 0.999307 0.257150 Ni\n0.999533 0.742268 0.747636 Ni\n0.749643 0.734252 0.755459 Ni\n0.878122 0.742559 0.505255 Ni\n0.874944 0.263696 0.995623 Ni\n0.001227 0.263089 0.746499 Ni\n0.750245 0.263007 0.744337 Ni\n0.743927 0.000402 0.000601 Ni\n0.876998 0.000693 0.742850 Ni\n0.750357 0.734252 0.255459 Ni\n0.625056 0.263696 0.495623 Ni\n0.749755 0.263007 0.244337 Ni\n0.623899 0.999698 0.752476 As\n0.625082 0.422871 0.942819 As\n0.376101 0.000302 0.247524 As\n0.375151 0.423529 0.442828 As\n0.123899 0.000302 0.747524 As\n0.124849 0.423529 0.942828 As\n0.876101 0.999698 0.252476 As\n0.374918 0.577129 0.057181 As\n0.874918 0.422871 0.442819 As\n0.125082 0.577129 0.557181 As\n0.875151 0.576471 0.057172 As\n0.624849 0.576471 0.557172 As\n0.624855 0.612717 0.880175 O\n0.484274 0.120041 0.144680 O\n0.630231 0.120193 0.851168 O\n0.633379 0.860411 0.135926 O\n0.623708 0.628579 0.382714 O\n0.375716 0.613964 0.378611 O\n0.493450 0.628444 0.119324 O\n0.493764 0.370812 0.380913 O\n0.235298 0.114338 0.637625 O\n0.514184 0.115266 0.638005 O\n0.374054 0.112562 0.361464 O\n0.375325 0.869957 0.626194 O\n0.485816 0.884734 0.361995 O\n0.375347 0.628925 0.882300 O\n0.124284 0.613964 0.878611 O\n0.506236 0.629188 0.619087 O\n0.243781 0.629096 0.619295 O\n0.506550 0.371556 0.880676 O\n0.243420 0.371421 0.881787 O\n0.376292 0.371421 0.617286 O\n0.264702 0.114338 0.137625 O\n0.985816 0.115266 0.138005 O\n0.366621 0.139589 0.864074 O\n0.125946 0.112562 0.861464 O\n0.369769 0.879807 0.148832 O\n0.124675 0.869957 0.126194 O\n0.515726 0.879959 0.855320 O\n0.235990 0.885240 0.864431 O\n0.124653 0.628925 0.382300 O\n0.875145 0.612717 0.380175 O\n0.256219 0.629096 0.119295 O\n0.993764 0.629188 0.119087 O\n0.256580 0.371421 0.381787 O\n0.993450 0.371556 0.380676 O\n0.375145 0.387283 0.119825 O\n0.123708 0.371421 0.117286 O\n0.735990 0.114760 0.635569 O\n0.015726 0.120041 0.644680 O\n0.133379 0.139589 0.364074 O\n0.869769 0.120193 0.351168 O\n0.130231 0.879807 0.648832 O\n0.866621 0.860411 0.635926 O\n0.264010 0.885240 0.364431 O\n0.984274 0.879959 0.355320 O\n0.876292 0.628579 0.882714 O\n0.006550 0.628444 0.619324 O\n0.743420 0.628579 0.618213 O\n0.006236 0.370812 0.880913 O\n0.743781 0.370904 0.880705 O\n0.124855 0.387283 0.619825 O\n0.875347 0.371075 0.617700 O\n0.764010 0.114760 0.135569 O\n0.875325 0.130043 0.873806 O\n0.874054 0.887438 0.138536 O\n0.014184 0.884734 0.861995 O\n0.735298 0.885662 0.862375 O\n0.756580 0.628579 0.118213 O\n0.756219 0.370904 0.380705 O\n0.875716 0.386036 0.121389 O\n0.624653 0.371075 0.117700 O\n0.624675 0.130043 0.373806 O\n0.625946 0.887438 0.638536 O\n0.764702 0.885662 0.362375 O\n0.624284 0.386036 0.621389 O\n",
"nsites": 110,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 5.573825036325755,
"density_atomic": 0.0942250517230154,
"volume": 1167.417772540542,
"volume_molar": 6.391231047240733,
"formula_full": "Ni34 As12 O64",
"formula_reduced": "Ni17(As3O16)2",
"formula_anonymous": "A6B17C32",
"energy": -728.5872944,
"energy_per_atom": -6.623520858181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.2252944,
"band_gap": 2.4849999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0003031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.006000Z",
"spacegroup": 14
},
{
"id": "mp-757326",
"created_at": "2022-09-04T14:48:15.688684Z",
"structure_string": "Zn4 Fe14 O24\n1.0\n-3.031265 3.031265 12.855642\n3.031265 -3.031265 12.855642\n3.031265 3.031265 -12.855642\nZn Fe O\n4 14 24\ndirect\n0.833563 0.833563 0.000000 Zn\n0.916437 0.416437 0.500000 Zn\n0.583563 0.083563 0.500000 Zn\n0.166437 0.166437 0.000000 Zn\n0.375000 0.625000 0.250000 Fe\n0.375000 0.125000 0.750000 Fe\n0.708253 0.958156 0.750097 Fe\n0.208060 0.958156 0.249903 Fe\n0.500000 0.500000 0.000000 Fe\n0.041844 0.791940 0.750097 Fe\n0.041844 0.291747 0.249903 Fe\n0.875000 0.625000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.708156 0.958253 0.250097 Fe\n0.708156 0.458060 0.749903 Fe\n0.250000 0.750000 0.500000 Fe\n0.041747 0.291844 0.749903 Fe\n0.541940 0.291844 0.250097 Fe\n0.142446 0.371663 0.770783 O\n0.600880 0.371663 0.229217 O\n0.149120 0.878337 0.270783 O\n0.607555 0.878337 0.729217 O\n0.454128 0.179542 0.725414 O\n0.454128 0.728715 0.274586 O\n0.961834 0.732616 0.770783 O\n0.961834 0.191051 0.229217 O\n0.267384 0.038166 0.229217 O\n0.808949 0.038166 0.770783 O\n0.271285 0.545872 0.725414 O\n0.820458 0.545872 0.274586 O\n0.121663 0.392445 0.270783 O\n0.121663 0.850880 0.729217 O\n0.628337 0.399120 0.770783 O\n0.628337 0.857555 0.229217 O\n0.929542 0.704128 0.225414 O\n0.478715 0.704128 0.774586 O\n0.941051 0.211834 0.729217 O\n0.482616 0.211834 0.270783 O\n0.788166 0.058949 0.270783 O\n0.788166 0.517384 0.729217 O\n0.295872 0.070458 0.774586 O\n0.295872 0.521285 0.225414 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.01659357953128,
"density_atomic": 0.08888893834633486,
"volume": 472.49973710291,
"volume_molar": 6.774904585468377,
"formula_full": "Zn4 Fe14 O24",
"formula_reduced": "Zn2Fe7O12",
"formula_anonymous": "A2B7C12",
"energy": -313.93251208,
"energy_per_atom": -7.47458362095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.86051208,
"band_gap": 0.5819999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.000187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.582000Z",
"spacegroup": 141
},
{
"id": "mp-1247639",
"created_at": "2022-09-04T14:48:08.339823Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.177007499544505,
"density_atomic": 0.08497831393812087,
"volume": 1835.7624759841126,
"volume_molar": 7.086679507886183,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
"formula_anonymous": "AB3C5D7E23",
"energy": -1248.49985897,
"energy_per_atom": -8.003204224166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.93585897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0001789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.107000Z",
"spacegroup": 1
},
{
"id": "mp-699041",
"created_at": "2022-09-04T14:40:36.638731Z",
"structure_string": "Ca10 Nd10 Mn18 Cr2 O60\n1.0\n5.434365 -0.003138 -0.002043\n-0.003076 5.483571 -0.002023\n-0.011886 -0.011073 38.598694\nCa Nd Mn Cr O\n10 10 18 2 60\ndirect\n0.489538 0.460518 0.248560 Ca\n0.488754 0.459803 0.449152 Ca\n0.512707 0.538263 0.151344 Ca\n0.514316 0.539189 0.750764 Ca\n0.511566 0.539161 0.950259 Ca\n0.988428 0.038971 0.150718 Ca\n0.990070 0.039856 0.349407 Ca\n0.988876 0.038697 0.548852 Ca\n0.987588 0.039569 0.750492 Ca\n0.986301 0.039777 0.950212 Ca\n0.008108 0.962114 0.050244 Nd\n0.010189 0.962099 0.249228 Nd\n0.010799 0.962026 0.449399 Nd\n0.008826 0.962016 0.650801 Nd\n0.008158 0.961008 0.850248 Nd\n0.492090 0.462873 0.050378 Nd\n0.490876 0.461384 0.651169 Nd\n0.491691 0.460549 0.850357 Nd\n0.511351 0.537561 0.349279 Nd\n0.511979 0.538638 0.548645 Nd\n0.999289 0.499242 0.998824 Mn\n0.999304 0.498918 0.101699 Mn\n0.999858 0.498528 0.199250 Mn\n0.999565 0.498688 0.399612 Mn\n0.001484 0.498158 0.499299 Mn\n0.999913 0.498658 0.599334 Mn\n0.000840 0.498326 0.799053 Mn\n0.998624 0.499144 0.901643 Mn\n0.500860 0.999663 0.998783 Mn\n0.500775 0.998838 0.101715 Mn\n0.500986 0.000150 0.199202 Mn\n0.499578 0.001060 0.399486 Mn\n0.500608 0.001555 0.299549 Mn\n0.500037 0.998747 0.901505 Mn\n0.500590 0.001573 0.499603 Mn\n0.500479 0.998925 0.701998 Mn\n0.001028 0.498386 0.299440 Mn\n0.998804 0.499398 0.701959 Mn\n0.499979 0.999696 0.599213 Cr\n0.502015 0.997907 0.798842 Cr\n0.081246 0.479587 0.150062 O\n0.078086 0.480701 0.549836 O\n0.076849 0.483168 0.349721 O\n0.084375 0.476388 0.750918 O\n0.081418 0.477611 0.950242 O\n0.217680 0.217625 0.208163 O\n0.220877 0.221241 0.009065 O\n0.222230 0.221412 0.091042 O\n0.217092 0.224053 0.609870 O\n0.218573 0.217910 0.291555 O\n0.217840 0.217497 0.408124 O\n0.217292 0.222940 0.809739 O\n0.217956 0.216677 0.491323 O\n0.220917 0.220172 0.691298 O\n0.220945 0.220761 0.891258 O\n0.278127 0.720683 0.009166 O\n0.277257 0.722014 0.090854 O\n0.279364 0.720678 0.209017 O\n0.283617 0.716914 0.291183 O\n0.282528 0.718276 0.408423 O\n0.278840 0.714252 0.609339 O\n0.283925 0.717035 0.490968 O\n0.277634 0.721719 0.690998 O\n0.277625 0.716256 0.809863 O\n0.278258 0.720482 0.891169 O\n0.419853 0.977086 0.150169 O\n0.415980 0.980551 0.549411 O\n0.413581 0.973699 0.749573 O\n0.422164 0.983381 0.349614 O\n0.418027 0.977046 0.949784 O\n0.571491 0.011370 0.049974 O\n0.574828 0.016835 0.249689 O\n0.576726 0.013064 0.650650 O\n0.576873 0.017104 0.450104 O\n0.575111 0.012345 0.850594 O\n0.713006 0.285799 0.107684 O\n0.719975 0.280804 0.308282 O\n0.718163 0.280798 0.508169 O\n0.717442 0.282036 0.191527 O\n0.716400 0.282729 0.391412 O\n0.711179 0.285848 0.708177 O\n0.714799 0.291541 0.591673 O\n0.712691 0.286273 0.907992 O\n0.714576 0.292737 0.792206 O\n0.713538 0.286035 0.992312 O\n0.787607 0.786094 0.192159 O\n0.785959 0.785340 0.107452 O\n0.782086 0.782199 0.508402 O\n0.788707 0.780634 0.590727 O\n0.785563 0.786492 0.707963 O\n0.795955 0.785658 0.792154 O\n0.782774 0.781359 0.308409 O\n0.782448 0.783110 0.391153 O\n0.786395 0.785879 0.907847 O\n0.786386 0.785445 0.992484 O\n0.922052 0.514640 0.249870 O\n0.927563 0.510456 0.050150 O\n0.925503 0.512144 0.650073 O\n0.921145 0.516734 0.449327 O\n0.926081 0.511054 0.850124 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ca",
"Nd",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-Nd-O",
"density": 5.624552413003081,
"density_atomic": 0.08693914224174862,
"volume": 1150.22988979962,
"volume_molar": 6.9268463027326,
"formula_full": "Ca10 Nd10 Mn18 Cr2 O60",
"formula_reduced": "Ca5Nd5Mn9CrO30",
"formula_anonymous": "AB5C5D9E30",
"energy": -825.2486058199999,
"energy_per_atom": -8.252486058199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.00660582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.795000Z",
"spacegroup": 1
},
{
"id": "mp-704185",
"created_at": "2022-09-04T14:46:06.779626Z",
"structure_string": "Fe16 P12 O48\n1.0\n6.178486 0.000000 0.000000\n0.000000 10.145470 0.000000\n0.000000 0.000000 14.843405\nFe P O\n16 12 48\ndirect\n0.361697 0.928253 0.113262 Fe\n0.638303 0.071747 0.886738 Fe\n0.646451 0.651784 0.613231 Fe\n0.361697 0.928253 0.386738 Fe\n0.853549 0.151784 0.386769 Fe\n0.353549 0.348216 0.113231 Fe\n0.861697 0.571747 0.386738 Fe\n0.853549 0.151784 0.113231 Fe\n0.861697 0.571747 0.113262 Fe\n0.146451 0.848216 0.613231 Fe\n0.638303 0.071747 0.613262 Fe\n0.146451 0.848216 0.886769 Fe\n0.646451 0.651784 0.886769 Fe\n0.138303 0.428253 0.613262 Fe\n0.353549 0.348216 0.386769 Fe\n0.138303 0.428253 0.886738 Fe\n0.641399 0.367415 0.570313 P\n0.995841 0.398602 0.250000 P\n0.858601 0.867415 0.070313 P\n0.641399 0.367415 0.929687 P\n0.141399 0.132585 0.570313 P\n0.495841 0.101398 0.250000 P\n0.004159 0.601398 0.750000 P\n0.858601 0.867415 0.429687 P\n0.358601 0.632585 0.070313 P\n0.141399 0.132585 0.929687 P\n0.504159 0.898602 0.750000 P\n0.358601 0.632585 0.429687 P\n0.246073 0.380757 0.250000 O\n0.076745 0.201341 0.018904 O\n0.205109 0.240312 0.862797 O\n0.753927 0.619243 0.750000 O\n0.902280 0.346151 0.160369 O\n0.423255 0.701341 0.981096 O\n0.960264 0.036955 0.894645 O\n0.253927 0.880757 0.750000 O\n0.294891 0.740312 0.137203 O\n0.423255 0.701341 0.518904 O\n0.097720 0.653849 0.660369 O\n0.336858 0.032392 0.941968 O\n0.039736 0.963045 0.394645 O\n0.746073 0.119243 0.250000 O\n0.065044 0.451510 0.750000 O\n0.794891 0.759688 0.137203 O\n0.663142 0.967608 0.058032 O\n0.934956 0.548490 0.250000 O\n0.663142 0.967608 0.441968 O\n0.460264 0.463045 0.605355 O\n0.076745 0.201341 0.481096 O\n0.576745 0.298659 0.018904 O\n0.402280 0.153849 0.339631 O\n0.434956 0.951510 0.250000 O\n0.597720 0.846151 0.660369 O\n0.923255 0.798659 0.981096 O\n0.097720 0.653849 0.839631 O\n0.402280 0.153849 0.160369 O\n0.794891 0.759688 0.362797 O\n0.294891 0.740312 0.362797 O\n0.539736 0.536955 0.105355 O\n0.597720 0.846151 0.839631 O\n0.705109 0.259688 0.637203 O\n0.460264 0.463045 0.894645 O\n0.039736 0.963045 0.105355 O\n0.205109 0.240312 0.637203 O\n0.576745 0.298659 0.481096 O\n0.705109 0.259688 0.862797 O\n0.902280 0.346151 0.339631 O\n0.923255 0.798659 0.518904 O\n0.163142 0.532392 0.058032 O\n0.539736 0.536955 0.394645 O\n0.565044 0.048490 0.750000 O\n0.163142 0.532392 0.441968 O\n0.836858 0.467608 0.558032 O\n0.336858 0.032392 0.558032 O\n0.836858 0.467608 0.941968 O\n0.960264 0.036955 0.605355 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.628577224494343,
"density_atomic": 0.08168189732346105,
"volume": 930.4387200879934,
"volume_molar": 7.3726749222686,
"formula_full": "Fe16 P12 O48",
"formula_reduced": "Fe4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -605.73104284,
"energy_per_atom": -7.970145300526315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.65904284,
"band_gap": 0.5861999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.654000Z",
"spacegroup": 62
},
{
"id": "mp-776632",
"created_at": "2022-09-04T14:39:11.638967Z",
"structure_string": "Li4 Mn16 P24 O84\n1.0\n-7.669394 0.000000 0.027542\n-0.033501 0.000000 9.610728\n0.000000 22.184029 0.000000\nLi Mn P O\n4 16 24 84\ndirect\n0.970062 0.776084 0.611389 Li\n0.529936 0.723914 0.111388 Li\n0.470062 0.276084 0.888611 Li\n0.029936 0.223914 0.388612 Li\n0.940786 0.775731 0.255602 Mn\n0.559214 0.724269 0.755602 Mn\n0.440786 0.275731 0.244398 Mn\n0.059214 0.224269 0.744398 Mn\n0.960162 0.709801 0.760122 Mn\n0.967136 0.269748 0.512356 Mn\n0.532864 0.230252 0.012356 Mn\n0.539838 0.790199 0.260122 Mn\n0.460162 0.209801 0.739878 Mn\n0.467136 0.769748 0.987644 Mn\n0.032864 0.730252 0.487644 Mn\n0.039838 0.290199 0.239878 Mn\n0.941238 0.244477 0.994652 Mn\n0.558762 0.255523 0.494652 Mn\n0.441238 0.744477 0.505348 Mn\n0.058762 0.755523 0.005348 Mn\n0.762193 0.997127 0.684961 P\n0.771012 0.834247 0.884729 P\n0.757120 0.158832 0.854542 P\n0.756572 0.445560 0.699654 P\n0.738366 0.967172 0.546488 P\n0.732199 0.531497 0.562987 P\n0.767801 0.968503 0.062987 P\n0.761634 0.532828 0.046488 P\n0.743428 0.054440 0.199654 P\n0.742880 0.341168 0.354542 P\n0.728988 0.665753 0.384729 P\n0.737807 0.502873 0.184961 P\n0.262193 0.497127 0.815039 P\n0.271012 0.334247 0.615271 P\n0.257120 0.658832 0.645458 P\n0.256572 0.945560 0.800346 P\n0.238366 0.467172 0.953512 P\n0.232199 0.031497 0.937013 P\n0.267801 0.468503 0.437013 P\n0.261634 0.032828 0.453512 P\n0.243428 0.554440 0.300346 P\n0.242880 0.841168 0.145458 P\n0.228988 0.165753 0.115271 P\n0.237807 0.002873 0.315039 P\n0.942326 0.597900 0.043902 O\n0.934197 0.378565 0.708044 O\n0.920302 0.799886 0.926370 O\n0.894334 0.619642 0.557133 O\n0.917455 0.207831 0.821664 O\n0.925712 0.074542 0.704478 O\n0.939720 0.892263 0.053411 O\n0.918053 0.321618 0.318145 O\n0.911142 0.689396 0.409274 O\n0.907761 0.424761 0.184583 O\n0.900441 0.132565 0.220298 O\n0.880702 0.895591 0.511716 O\n0.811059 0.950863 0.615490 O\n0.784342 0.995409 0.865400 O\n0.783245 0.750071 0.824202 O\n0.773749 0.023757 0.130578 O\n0.776557 0.265464 0.414529 O\n0.751079 0.853129 0.716365 O\n0.757134 0.589275 0.732668 O\n0.768442 0.373457 0.033195 O\n0.756332 0.100945 0.023163 O\n0.743668 0.399055 0.523163 O\n0.731558 0.126543 0.533195 O\n0.742866 0.910725 0.232668 O\n0.748921 0.646871 0.216365 O\n0.723443 0.234536 0.914529 O\n0.726251 0.476243 0.630578 O\n0.716755 0.749929 0.324202 O\n0.715658 0.504591 0.365400 O\n0.688941 0.549137 0.115490 O\n0.619298 0.604409 0.011716 O\n0.599559 0.367435 0.720298 O\n0.592239 0.075239 0.684583 O\n0.588858 0.810604 0.909274 O\n0.581947 0.178382 0.818145 O\n0.560280 0.607737 0.553411 O\n0.574288 0.425458 0.204478 O\n0.582545 0.292169 0.321664 O\n0.605666 0.880358 0.057133 O\n0.579698 0.700114 0.426370 O\n0.565803 0.121435 0.208044 O\n0.557674 0.902100 0.543902 O\n0.442326 0.097900 0.456098 O\n0.434197 0.878565 0.791956 O\n0.420302 0.299886 0.573630 O\n0.394334 0.119642 0.942867 O\n0.417455 0.707831 0.678336 O\n0.425712 0.574542 0.795522 O\n0.439720 0.392263 0.446589 O\n0.418053 0.821618 0.181855 O\n0.411142 0.189396 0.090726 O\n0.407761 0.924761 0.315417 O\n0.400441 0.632565 0.279702 O\n0.380702 0.395591 0.988284 O\n0.311059 0.450863 0.884510 O\n0.284342 0.495409 0.634600 O\n0.283245 0.250071 0.675798 O\n0.273749 0.523757 0.369422 O\n0.276557 0.765464 0.085471 O\n0.251079 0.353129 0.783635 O\n0.257134 0.089275 0.767332 O\n0.268442 0.873457 0.466805 O\n0.256332 0.600945 0.476837 O\n0.243668 0.899055 0.976837 O\n0.231558 0.626543 0.966805 O\n0.242866 0.410725 0.267332 O\n0.248921 0.146871 0.283635 O\n0.223443 0.734536 0.585471 O\n0.226251 0.976243 0.869422 O\n0.216755 0.249929 0.175798 O\n0.215658 0.004591 0.134600 O\n0.188941 0.049137 0.384510 O\n0.119298 0.104409 0.488284 O\n0.099559 0.867435 0.779702 O\n0.092239 0.575239 0.815417 O\n0.088858 0.310604 0.590726 O\n0.081947 0.678382 0.681855 O\n0.060280 0.107737 0.946589 O\n0.074288 0.925458 0.295522 O\n0.082545 0.792169 0.178336 O\n0.105666 0.380358 0.442867 O\n0.079698 0.200114 0.073630 O\n0.065803 0.621435 0.291956 O\n0.057674 0.402100 0.956098 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.040618987932517,
"density_atomic": 0.07828123098241328,
"volume": 1635.1301377562213,
"volume_molar": 7.692956133192308,
"formula_full": "Li4 Mn16 P24 O84",
"formula_reduced": "LiMn4(P2O7)3",
"formula_anonymous": "AB4C6D21",
"energy": -1017.63772723,
"energy_per_atom": -7.950294743984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -933.24172723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.032000Z",
"spacegroup": 14
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
"volume": 1816.4860060630497,
"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
"energy_per_atom": -8.019017755897437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.40276992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
},
{
"id": "mp-1215159",
"created_at": "2022-09-04T14:39:22.215865Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O92\n1.0\n0.000000 0.000000 -7.115766\n0.000000 -12.694901 -0.000000\n-23.197250 0.000000 0.000000\nBa Na Mn Si O\n12 4 16 24 92\ndirect\n0.987413 0.489314 0.798385 Ba\n0.012587 0.510686 0.201615 Ba\n0.487413 0.510686 0.701615 Ba\n0.012587 0.989314 0.201615 Ba\n0.512587 0.489314 0.298385 Ba\n0.987413 0.010686 0.798385 Ba\n0.512587 0.010686 0.298385 Ba\n0.487413 0.989314 0.701615 Ba\n0.978691 0.750000 0.501827 Ba\n0.021309 0.250000 0.498173 Ba\n0.478691 0.250000 0.998173 Ba\n0.521309 0.750000 0.001827 Ba\n0.107067 0.750000 0.908869 Na\n0.892933 0.250000 0.091131 Na\n0.607067 0.250000 0.591131 Na\n0.392933 0.750000 0.408869 Na\n0.991334 0.886347 0.659207 Mn\n0.008666 0.113653 0.340793 Mn\n0.491334 0.113653 0.840793 Mn\n0.008666 0.386347 0.340793 Mn\n0.508666 0.886347 0.159207 Mn\n0.991334 0.613653 0.659207 Mn\n0.508666 0.613653 0.159207 Mn\n0.491334 0.386347 0.840793 Mn\n0.506436 0.871206 0.848979 Mn\n0.493564 0.128794 0.151021 Mn\n0.006436 0.128794 0.651021 Mn\n0.493564 0.371206 0.151021 Mn\n0.993564 0.871206 0.348979 Mn\n0.506436 0.628794 0.848979 Mn\n0.993564 0.628794 0.348979 Mn\n0.006436 0.371206 0.651021 Mn\n0.777854 0.750000 0.761753 Si\n0.222146 0.250000 0.238247 Si\n0.277854 0.250000 0.738247 Si\n0.722146 0.750000 0.261753 Si\n0.801291 0.473059 0.935813 Si\n0.198709 0.526941 0.064186 Si\n0.301291 0.526941 0.564187 Si\n0.198709 0.973059 0.064186 Si\n0.698709 0.473059 0.435814 Si\n0.801291 0.026941 0.935813 Si\n0.698709 0.026941 0.435814 Si\n0.301291 0.973059 0.564187 Si\n0.748620 0.993294 0.562600 Si\n0.251380 0.006706 0.437400 Si\n0.248620 0.006706 0.937400 Si\n0.251380 0.493294 0.437400 Si\n0.751380 0.993294 0.062600 Si\n0.748620 0.506706 0.562600 Si\n0.751380 0.506706 0.062600 Si\n0.248620 0.493294 0.937400 Si\n0.176496 0.750000 0.760751 Si\n0.823504 0.250000 0.239249 Si\n0.676496 0.250000 0.739249 Si\n0.323504 0.750000 0.260751 Si\n0.668405 0.859455 0.776276 O\n0.331595 0.140545 0.223724 O\n0.168405 0.140545 0.723724 O\n0.331595 0.359455 0.223724 O\n0.831595 0.859455 0.276276 O\n0.668405 0.640545 0.776276 O\n0.831595 0.640545 0.276276 O\n0.168405 0.359455 0.723724 O\n0.476988 0.993605 0.419912 O\n0.523012 0.006395 0.580088 O\n0.976988 0.006395 0.080088 O\n0.523012 0.493605 0.580088 O\n0.023012 0.993605 0.919912 O\n0.476988 0.506395 0.419912 O\n0.023012 0.506395 0.919912 O\n0.976988 0.493605 0.080088 O\n0.337141 0.750000 0.811490 O\n0.662859 0.250000 0.188510 O\n0.837141 0.250000 0.688510 O\n0.162859 0.750000 0.311490 O\n0.677692 0.358121 0.778958 O\n0.322308 0.641879 0.221042 O\n0.177692 0.641879 0.721042 O\n0.322308 0.858121 0.221042 O\n0.822308 0.358121 0.278958 O\n0.677692 0.141879 0.778958 O\n0.822308 0.141879 0.278958 O\n0.177692 0.858121 0.721042 O\n0.876378 0.487645 0.688871 O\n0.123621 0.512355 0.311129 O\n0.376379 0.512355 0.811129 O\n0.123621 0.987645 0.311129 O\n0.623622 0.487645 0.188871 O\n0.876378 0.012355 0.688871 O\n0.623622 0.012355 0.188871 O\n0.376379 0.987645 0.811129 O\n0.344472 0.893692 0.920190 O\n0.655528 0.106308 0.079810 O\n0.844472 0.106308 0.579810 O\n0.655528 0.393692 0.079810 O\n0.155528 0.893692 0.420190 O\n0.344472 0.606308 0.920190 O\n0.155528 0.606308 0.420190 O\n0.844472 0.393692 0.579810 O\n0.021209 0.750000 0.007985 O\n0.978791 0.250000 0.992015 O\n0.521209 0.250000 0.492015 O\n0.478791 0.750000 0.507985 O\n0.738767 0.958424 0.993697 O\n0.261233 0.041576 0.006303 O\n0.238767 0.041576 0.506303 O\n0.261233 0.458424 0.006303 O\n0.761233 0.958424 0.493697 O\n0.738767 0.541576 0.993697 O\n0.761233 0.541576 0.493697 O\n0.238767 0.458424 0.506303 O\n0.685956 0.991020 0.877295 O\n0.314044 0.008980 0.122705 O\n0.185956 0.008980 0.622705 O\n0.314044 0.491020 0.122705 O\n0.814044 0.991020 0.377295 O\n0.685956 0.508980 0.877295 O\n0.814044 0.508980 0.377295 O\n0.185956 0.491020 0.622705 O\n0.620941 0.750000 0.883283 O\n0.379059 0.250000 0.116717 O\n0.120941 0.250000 0.616717 O\n0.879059 0.750000 0.383283 O\n0.978973 0.750000 0.800523 O\n0.021027 0.250000 0.199477 O\n0.478973 0.250000 0.699477 O\n0.521027 0.750000 0.300523 O\n0.839804 0.888742 0.593387 O\n0.160196 0.111258 0.406613 O\n0.339804 0.111258 0.906613 O\n0.160196 0.388742 0.406613 O\n0.660196 0.888742 0.093387 O\n0.839804 0.611258 0.593387 O\n0.660196 0.611258 0.093387 O\n0.339804 0.388742 0.906613 O\n0.848528 0.750000 0.693110 O\n0.151472 0.250000 0.306890 O\n0.348528 0.250000 0.806890 O\n0.651472 0.750000 0.193110 O\n0.761212 0.350792 0.944790 O\n0.238788 0.649208 0.055210 O\n0.261212 0.649208 0.555210 O\n0.238788 0.850792 0.055210 O\n0.738788 0.350792 0.444790 O\n0.761212 0.149208 0.944790 O\n0.738788 0.149208 0.444790 O\n0.261212 0.850792 0.555210 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Mn",
"Si",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Si",
"density": 3.7758468376972614,
"density_atomic": 0.0706275654089688,
"volume": 2095.499103544151,
"volume_molar": 8.52661524594371,
"formula_full": "Ba12 Na4 Mn16 Si24 O92",
"formula_reduced": "Ba3NaMn4Si6O23",
"formula_anonymous": "AB3C4D6E23",
"energy": -1159.74119057,
"energy_per_atom": -7.836089125472974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1069.84919057,
"band_gap": 0.1162999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.466000Z",
"spacegroup": 62
},
{
"id": "mp-1215063",
"created_at": "2022-09-04T14:41:13.942626Z",
"structure_string": "Ba12 Gd4 Fe8 O30\n1.0\n0.000000 -6.083492 0.000000\n-8.241722 0.000000 0.152703\n0.044793 0.000000 -18.355953\nBa Gd Fe O\n12 4 8 30\ndirect\n0.754677 0.497251 0.425214 Ba\n0.245323 0.502749 0.574786 Ba\n0.754677 0.502749 0.074786 Ba\n0.245323 0.497251 0.925214 Ba\n0.745089 0.973253 0.414104 Ba\n0.254911 0.026747 0.585896 Ba\n0.745089 0.026747 0.085896 Ba\n0.254911 0.973253 0.914104 Ba\n0.724203 0.000000 0.750000 Ba\n0.275797 0.000000 0.250000 Ba\n0.661482 0.500000 0.750000 Ba\n0.338518 0.500000 0.250000 Ba\n0.746252 0.752122 0.588218 Gd\n0.253748 0.247878 0.411782 Gd\n0.746252 0.247878 0.911782 Gd\n0.253748 0.752122 0.088218 Gd\n0.749633 0.752756 0.935565 Fe\n0.250367 0.247244 0.064435 Fe\n0.749633 0.247244 0.564435 Fe\n0.250367 0.752756 0.435565 Fe\n0.776606 0.770308 0.235433 Fe\n0.223394 0.229692 0.764567 Fe\n0.776606 0.229692 0.264567 Fe\n0.223394 0.770308 0.735433 Fe\n0.202809 0.000000 0.750000 O\n0.797191 0.000000 0.250000 O\n0.505927 0.764363 0.493432 O\n0.494073 0.235637 0.506568 O\n0.505927 0.235637 0.006568 O\n0.494073 0.764363 0.993432 O\n0.760879 0.962241 0.897033 O\n0.239121 0.037759 0.102967 O\n0.760879 0.037759 0.602967 O\n0.239121 0.962241 0.397033 O\n0.006109 0.765935 0.498549 O\n0.993891 0.234065 0.501451 O\n0.006109 0.234065 0.001451 O\n0.993891 0.765935 0.998549 O\n0.336965 0.693358 0.821546 O\n0.663035 0.306642 0.178454 O\n0.336965 0.306642 0.678454 O\n0.663035 0.693358 0.321546 O\n0.443916 0.744112 0.661929 O\n0.556084 0.255888 0.338071 O\n0.443916 0.255888 0.838071 O\n0.556084 0.744112 0.161929 O\n0.941234 0.723363 0.695243 O\n0.058766 0.276637 0.304757 O\n0.941234 0.276637 0.804757 O\n0.058766 0.723363 0.195243 O\n0.757932 0.527404 0.918770 O\n0.242068 0.472596 0.081230 O\n0.757932 0.472596 0.581230 O\n0.242068 0.527404 0.418770 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Gd-O",
"density": 5.780536212191125,
"density_atomic": 0.058676683165679505,
"volume": 920.2974177583552,
"volume_molar": 10.26326035334322,
"formula_full": "Ba12 Gd4 Fe8 O30",
"formula_reduced": "Ba6Gd2Fe4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -441.5727964,
"energy_per_atom": -8.177274007407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.9147964,
"band_gap": 2.1756,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 68.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.892000Z",
"spacegroup": 13
}
]
}