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=decomposes_to&page=55",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=53",
"results": [
{
"id": "mp-1027303",
"created_at": "2022-09-04T14:42:04.654326Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n1.635289 -2.832404 0.000000\n1.635289 2.832404 0.000000\n0.000000 0.000000 37.175297\nTe Mo W S\n2 2 2 6\ndirect\n0.333333 0.666667 0.709440 Te\n0.333333 0.666667 0.605715 Te\n0.333333 0.666667 0.093910 Mo\n0.666667 0.333333 0.657595 Mo\n0.333333 0.666667 0.469606 W\n0.666667 0.333333 0.281800 W\n0.333333 0.666667 0.323399 S\n0.666667 0.333333 0.052508 S\n0.666667 0.333333 0.428046 S\n0.666667 0.333333 0.135328 S\n0.666667 0.333333 0.511191 S\n0.333333 0.666667 0.240209 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.856340142940802,
"density_atomic": 0.03484553116735501,
"volume": 344.3770147272768,
"volume_molar": 17.282390476635452,
"formula_full": "Te2 Mo2 W2 S6",
"formula_reduced": "TeMoWS3",
"formula_anonymous": "ABCD3",
"energy": -90.18742937,
"energy_per_atom": -7.515619114166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.32542937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.329000Z",
"spacegroup": 156
},
{
"id": "mp-1195867",
"created_at": "2022-09-04T14:42:04.826703Z",
"structure_string": "Na4 Mg4 P4 H72 O52\n1.0\n6.842788 -0.085112 -1.620319\n-3.485379 11.604735 -0.382212\n-0.167225 0.029366 14.940250\nNa Mg P H O\n4 4 4 72 52\ndirect\n0.256569 0.996927 0.002773 Na\n0.743431 0.003073 0.997227 Na\n0.013221 0.599995 0.418903 Na\n0.986779 0.400005 0.581097 Na\n0.148660 0.884187 0.396205 Mg\n0.851340 0.115813 0.603795 Mg\n0.797739 0.420018 0.210024 Mg\n0.202261 0.579982 0.789976 Mg\n0.290189 0.266557 0.335329 P\n0.709811 0.733443 0.664671 P\n0.508213 0.762652 0.235663 P\n0.491787 0.237348 0.764337 P\n0.890469 0.758318 0.233691 H\n0.109531 0.241682 0.766309 H\n0.120267 0.754995 0.232863 H\n0.879733 0.245005 0.767137 H\n0.394761 0.005330 0.559778 H\n0.605239 0.994670 0.440222 H\n0.169615 0.002762 0.558376 H\n0.830385 0.997238 0.441624 H\n0.417672 0.075734 0.351251 H\n0.582328 0.924266 0.648749 H\n0.449446 0.959376 0.302319 H\n0.550554 0.040624 0.697681 H\n0.009895 0.074419 0.354187 H\n0.990105 0.925581 0.645813 H\n0.816782 0.959506 0.302607 H\n0.183218 0.040494 0.697393 H\n0.901408 0.779759 0.509435 H\n0.098592 0.220241 0.490565 H\n0.769244 0.755873 0.403160 H\n0.230756 0.244127 0.596840 H\n0.412500 0.778529 0.511573 H\n0.587500 0.221471 0.488427 H\n0.410392 0.751693 0.405111 H\n0.589608 0.248307 0.594889 H\n0.680879 0.265318 0.332397 H\n0.319121 0.734682 0.667603 H\n0.915385 0.266863 0.337311 H\n0.084615 0.733137 0.662689 H\n0.700754 0.592502 0.121907 H\n0.299246 0.407498 0.878093 H\n0.772220 0.524070 0.048311 H\n0.227780 0.475930 0.951689 H\n0.957864 0.699359 0.828881 H\n0.042136 0.300641 0.171119 H\n0.143733 0.715548 0.921383 H\n0.856267 0.284452 0.078617 H\n0.647163 0.585711 0.273043 H\n0.352837 0.414289 0.726957 H\n0.563449 0.471798 0.317731 H\n0.436551 0.528202 0.682269 H\n0.401154 0.287409 0.173150 H\n0.598846 0.712591 0.826850 H\n0.445530 0.282324 0.074116 H\n0.554470 0.717676 0.925884 H\n0.175112 0.583602 0.248210 H\n0.824888 0.416398 0.751790 H\n0.208815 0.480937 0.309102 H\n0.791185 0.519063 0.690898 H\n0.167439 0.184598 0.954592 H\n0.832561 0.815402 0.045408 H\n0.351714 0.228460 0.911699 H\n0.648286 0.771540 0.088301 H\n0.210331 0.766152 0.089689 H\n0.789669 0.233848 0.910311 H\n0.012032 0.744030 0.007967 H\n0.987968 0.255970 0.992033 H\n0.365852 0.881052 0.850076 H\n0.634148 0.118948 0.149924 H\n0.423035 0.014946 0.840729 H\n0.576965 0.985054 0.159271 H\n0.133404 0.115587 0.164024 H\n0.866596 0.884413 0.835976 H\n0.069779 0.982012 0.164438 H\n0.930221 0.017988 0.835562 H\n0.366466 0.542559 0.540697 H\n0.633534 0.457441 0.459303 H\n0.281072 0.453947 0.452506 H\n0.718928 0.546053 0.547494 H\n0.732605 0.418162 0.902033 H\n0.267395 0.581838 0.097967 H\n0.864133 0.547147 0.913799 H\n0.135867 0.452853 0.086201 H\n0.466636 0.212183 0.369808 O\n0.533364 0.787817 0.630192 O\n0.106655 0.211989 0.377296 O\n0.893345 0.788011 0.622704 O\n0.373734 0.400271 0.364314 O\n0.626266 0.599729 0.635686 O\n0.211649 0.245125 0.226820 O\n0.788351 0.754875 0.773180 O\n0.567420 0.897403 0.239968 O\n0.432580 0.102597 0.760032 O\n0.642462 0.718008 0.182335 O\n0.357538 0.281992 0.817665 O\n0.540155 0.722051 0.333403 O\n0.459845 0.277949 0.666597 O\n0.276985 0.708482 0.180859 O\n0.723015 0.291518 0.819141 O\n0.039447 0.785863 0.268396 O\n0.960553 0.214137 0.731604 O\n0.255519 0.991503 0.517254 O\n0.744481 0.008497 0.482746 O\n0.393377 0.988682 0.350787 O\n0.606623 0.011318 0.649213 O\n0.951374 0.987012 0.350755 O\n0.048626 0.012988 0.649245 O\n0.913510 0.772553 0.444228 O\n0.086490 0.227447 0.555772 O\n0.327416 0.771256 0.446210 O\n0.672584 0.228744 0.553790 O\n0.805192 0.303253 0.310360 O\n0.194808 0.696747 0.689640 O\n0.790132 0.544973 0.115911 O\n0.209868 0.455027 0.884089 O\n0.056531 0.660190 0.867535 O\n0.943469 0.339810 0.132465 O\n0.679937 0.514749 0.291602 O\n0.320063 0.485251 0.708398 O\n0.513539 0.308476 0.140487 O\n0.486461 0.691524 0.859513 O\n0.105263 0.520244 0.280404 O\n0.894737 0.479756 0.719596 O\n0.314603 0.196082 0.969937 O\n0.685397 0.803918 0.030063 O\n0.149814 0.797772 0.029923 O\n0.850186 0.202228 0.970077 O\n0.413834 0.955678 0.886880 O\n0.586166 0.044322 0.113120 O\n0.083053 0.041287 0.121682 O\n0.916947 0.958713 0.878318 O\n0.236552 0.496837 0.496979 O\n0.763448 0.503163 0.503021 O\n0.757077 0.493536 0.936909 O\n0.242923 0.506464 0.063091 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 1.7148562811684918,
"density_atomic": 0.11534736838055813,
"volume": 1179.0472718138135,
"volume_molar": 5.220873995262328,
"formula_full": "Na4 Mg4 P4 H72 O52",
"formula_reduced": "NaMgPH18O13",
"formula_anonymous": "ABCD13E18",
"energy": -750.7917105800001,
"energy_per_atom": -5.520527283676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.06771058,
"band_gap": 4.6447,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.826000Z",
"spacegroup": 2
},
{
"id": "mp-776355",
"created_at": "2022-09-04T14:42:04.873583Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n5.697287 0.000000 0.000000\n1.728104 5.450312 0.000000\n2.360987 1.796450 6.892911\nLi V O F\n1 6 7 5\ndirect\n0.940569 0.439701 0.566462 Li\n0.642620 0.691067 0.847177 V\n0.392858 0.316902 0.689194 V\n0.642259 0.679759 0.323288 V\n0.002697 0.014781 0.481719 V\n0.302766 0.323278 0.157356 V\n0.014397 0.975688 0.997258 V\n0.225899 0.218790 0.966010 O\n0.591183 0.571581 0.633067 O\n0.660651 0.032191 0.666014 O\n0.354593 0.971896 0.333054 O\n0.944835 0.369002 0.338977 O\n0.764730 0.771867 0.035519 O\n0.298018 0.685206 0.005601 O\n0.049704 0.633677 0.663341 F\n0.110246 0.115553 0.690030 F\n0.897131 0.893083 0.296826 F\n0.408492 0.433797 0.378700 F\n0.696267 0.295270 0.003062 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.030951428366809,
"density_atomic": 0.08876902882012207,
"volume": 214.0386151852672,
"volume_molar": 6.784056151163961,
"formula_full": "Li1 V6 O7 F5",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -152.0859736,
"energy_per_atom": -8.004524926315788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.7669736,
"band_gap": 1.1384999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.203000Z",
"spacegroup": 1
},
{
"id": "mp-1245531",
"created_at": "2022-09-04T14:42:04.874892Z",
"structure_string": "Fe4 Co2 N4\n1.0\n0.000000 -2.834436 0.000000\n-2.827851 0.000000 0.000000\n0.000000 0.000000 -11.658939\nFe Co N\n4 2 4\ndirect\n0.750000 0.743219 0.093204 Fe\n0.750000 0.743219 0.406796 Fe\n0.250000 0.256781 0.906796 Fe\n0.250000 0.256781 0.593204 Fe\n0.750000 0.742343 0.750000 Co\n0.250000 0.257657 0.250000 Co\n0.750000 0.755922 0.590021 N\n0.750000 0.755922 0.909979 N\n0.250000 0.244078 0.409979 N\n0.250000 0.244078 0.090021 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"Co",
"N"
],
"chemical_system": "Co-Fe-N",
"density": 7.059210738670595,
"density_atomic": 0.10700838064977147,
"volume": 93.45062451443943,
"volume_molar": 5.627728149358608,
"formula_full": "Fe4 Co2 N4",
"formula_reduced": "Fe2CoN2",
"formula_anonymous": "AB2C2",
"energy": -81.50676325,
"energy_per_atom": -8.150676325000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.06276325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3645992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.007000Z",
"spacegroup": 139
},
{
"id": "mp-1018780",
"created_at": "2022-09-04T14:42:04.886445Z",
"structure_string": "Li3 Sm1 Bi2\n1.0\n2.345932 -4.063273 0.000000\n2.345932 4.063273 0.000000\n0.000000 0.000000 7.400653\nLi Sm Bi\n3 1 2\ndirect\n0.666667 0.333333 0.650560 Li\n0.333333 0.666667 0.349440 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.250932 Bi\n0.333333 0.666667 0.749068 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Sm",
"Bi"
],
"chemical_system": "Bi-Li-Sm",
"density": 6.933921971239857,
"density_atomic": 0.04252651472604152,
"volume": 141.0884489042278,
"volume_molar": 14.160908315188793,
"formula_full": "Li3 Sm1 Bi2",
"formula_reduced": "Li3SmBi2",
"formula_anonymous": "AB2C3",
"energy": -22.29789798,
"energy_per_atom": -3.7163163299999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.29789798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.713000Z",
"spacegroup": 164
},
{
"id": "mp-1217577",
"created_at": "2022-09-04T14:42:05.215377Z",
"structure_string": "Tb1 Fe6 Co5 W1\n1.0\n0.000000 0.000000 4.626115\n-4.203930 4.122209 2.313058\n-4.203930 -4.122209 -2.313058\nTb Fe Co W\n1 6 5 1\ndirect\n0.000000 0.005988 0.005988 Tb\n0.497628 0.003840 0.501902 Fe\n0.000434 0.003840 0.501902 Fe\n0.502372 0.501902 0.003840 Fe\n0.999566 0.501902 0.003840 Fe\n0.500000 0.773608 0.773608 Fe\n0.500000 0.230559 0.230559 Fe\n0.644790 0.353021 0.642601 Co\n0.355210 0.642601 0.353021 Co\n0.000000 0.353265 0.353265 Co\n0.712886 0.786093 0.211865 Co\n0.287114 0.211865 0.786093 Co\n0.000000 0.631516 0.631516 W\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Tb",
"Fe",
"Co",
"W"
],
"chemical_system": "Co-Fe-Tb-W",
"density": 10.071807016719914,
"density_atomic": 0.08107957226501954,
"volume": 160.33631698879395,
"volume_molar": 7.427445152665358,
"formula_full": "Tb1 Fe6 Co5 W1",
"formula_reduced": "TbFe6Co5W",
"formula_anonymous": "ABC5D6",
"energy": -104.13070277,
"energy_per_atom": -8.01005405923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.13070277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.26467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.257000Z",
"spacegroup": 44
},
{
"id": "mp-1517851",
"created_at": "2022-09-04T14:42:05.219308Z",
"structure_string": "Eu2 Bi1 Sb1 O6\n1.0\n-0.000000 -4.275800 -4.275800\n4.275800 -0.000000 -4.275800\n4.275800 -4.275800 0.000000\nEu Bi Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.733607 0.266393 0.266393 O\n0.266393 0.733607 0.733607 O\n0.733607 0.266393 0.733607 O\n0.266393 0.733607 0.266393 O\n0.733607 0.733607 0.266393 O\n0.266393 0.266393 0.733607 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Eu-O-Sb",
"density": 7.760418432904117,
"density_atomic": 0.06396138444824165,
"volume": 156.34433316702402,
"volume_molar": 9.415275813601554,
"formula_full": "Eu2 Bi1 Sb1 O6",
"formula_reduced": "Eu2BiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -81.3899586,
"energy_per_atom": -8.13899586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.2679586,
"band_gap": 0.1059999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.622000Z",
"spacegroup": 225
},
{
"id": "mp-1079835",
"created_at": "2022-09-04T14:42:05.236346Z",
"structure_string": "Mg1 Br2 N6\n1.0\n0.000000 4.021728 4.021728\n4.021728 0.000000 4.021728\n4.021728 4.021728 0.000000\nMg Br N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n0.650687 0.349313 0.349313 N\n0.650687 0.650687 0.349313 N\n0.349313 0.650687 0.349313 N\n0.349313 0.349313 0.650687 N\n0.650687 0.349313 0.650687 N\n0.349313 0.650687 0.650687 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Br",
"N"
],
"chemical_system": "Br-Mg-N",
"density": 3.4226619077620337,
"density_atomic": 0.06917902382145906,
"volume": 130.09723905945367,
"volume_molar": 8.705154290037779,
"formula_full": "Mg1 Br2 N6",
"formula_reduced": "Mg(BrN3)2",
"formula_anonymous": "AB2C6",
"energy": -37.97361694,
"energy_per_atom": -4.219290771111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.80761694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.362000Z",
"spacegroup": 225
},
{
"id": "mp-1065394",
"created_at": "2022-09-04T14:42:05.254958Z",
"structure_string": "Mo2 N2\n1.0\n1.435254 -2.485933 0.000000\n1.435254 2.485933 0.000000\n0.000000 0.000000 5.706674\nMo N\n2 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 8.966646470274918,
"density_atomic": 0.09822651740855053,
"volume": 40.722201148218694,
"volume_molar": 6.130870684290166,
"formula_full": "Mo2 N2",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -40.49736364,
"energy_per_atom": -10.12434091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.77536364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.863000Z",
"spacegroup": 194
},
{
"id": "mp-1095692",
"created_at": "2022-09-04T14:42:05.416162Z",
"structure_string": "Er4 Co4 Ge4\n1.0\n4.205316 0.000000 0.000000\n0.000000 6.808681 0.000000\n0.000000 0.000000 7.208713\nEr Co Ge\n4 4 4\ndirect\n0.250000 0.007623 0.801759 Er\n0.250000 0.507623 0.698241 Er\n0.750000 0.992377 0.198241 Er\n0.750000 0.492377 0.301759 Er\n0.250000 0.832574 0.426539 Co\n0.250000 0.332574 0.073461 Co\n0.750000 0.167426 0.573461 Co\n0.750000 0.667426 0.926539 Co\n0.250000 0.199644 0.401476 Ge\n0.250000 0.699644 0.098524 Ge\n0.750000 0.800356 0.598524 Ge\n0.750000 0.300356 0.901476 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Co",
"Ge"
],
"chemical_system": "Co-Er-Ge",
"density": 9.61650176485274,
"density_atomic": 0.058138241028626206,
"volume": 206.40459339131743,
"volume_molar": 10.35831262427566,
"formula_full": "Er4 Co4 Ge4",
"formula_reduced": "ErCoGe",
"formula_anonymous": "ABC",
"energy": -73.30094394,
"energy_per_atom": -6.108411995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.30094394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3064687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.205000Z",
"spacegroup": 62
},
{
"id": "mp-1075976",
"created_at": "2022-09-04T14:42:05.060822Z",
"structure_string": "Sr5 Ca3 Ti1 Mn7 O24\n1.0\n5.459860 5.460837 0.000000\n-5.459860 5.460837 0.000000\n0.000000 0.001501 7.718672\nSr Ca Ti Mn O\n5 3 1 7 24\ndirect\n0.248653 0.751366 0.751516 Sr\n0.751397 0.751397 0.751530 Sr\n0.248652 0.248652 0.751359 Sr\n0.751366 0.248653 0.751516 Sr\n0.248468 0.248468 0.248563 Sr\n0.248013 0.751788 0.248120 Ca\n0.752023 0.752023 0.248166 Ca\n0.751788 0.248013 0.248120 Ca\n0.501043 0.501043 0.496963 Ti\n0.999587 0.500491 0.001361 Mn\n0.500584 0.500584 0.001038 Mn\n0.999685 0.500568 0.498257 Mn\n0.999529 0.999529 0.001491 Mn\n0.500491 0.999587 0.001361 Mn\n0.999569 0.999569 0.498479 Mn\n0.500568 0.999685 0.498257 Mn\n0.999734 0.749960 0.005347 O\n0.500199 0.749713 0.005401 O\n0.999723 0.749708 0.494601 O\n0.500387 0.753153 0.496017 O\n0.997417 0.250055 0.003101 O\n0.502618 0.250232 0.003112 O\n0.997405 0.250247 0.496992 O\n0.501842 0.246912 0.497382 O\n0.999740 0.500180 0.749808 O\n0.500383 0.500383 0.753069 O\n0.997446 0.502591 0.250302 O\n0.501741 0.501741 0.246789 O\n0.999738 0.999738 0.749927 O\n0.500180 0.999740 0.749808 O\n0.997460 0.997460 0.249994 O\n0.502591 0.997446 0.250302 O\n0.250232 0.502618 0.003112 O\n0.749713 0.500199 0.005401 O\n0.246912 0.501842 0.497382 O\n0.753153 0.500387 0.496017 O\n0.250055 0.997417 0.003101 O\n0.749960 0.999734 0.005347 O\n0.250247 0.997405 0.496992 O\n0.749708 0.999723 0.494601 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.959757518542873,
"density_atomic": 0.08690538524140641,
"volume": 460.2706712465253,
"volume_molar": 6.92953692486565,
"formula_full": "Sr5 Ca3 Ti1 Mn7 O24",
"formula_reduced": "Sr5Ca3TiMn7O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -308.45513208,
"energy_per_atom": -7.711378302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.29113208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6116839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.020000Z",
"spacegroup": 8
},
{
"id": "mp-558786",
"created_at": "2022-09-04T14:42:02.682907Z",
"structure_string": "Ag12 Ge2 S2 O16\n1.0\n-3.561753 3.561753 9.266839\n3.561753 -3.561753 9.266839\n3.561753 3.561753 -9.266839\nAg Ge S O\n12 2 2 16\ndirect\n0.375000 0.417961 0.542961 Ag\n0.486090 0.986090 0.500000 Ag\n0.875000 0.832039 0.457039 Ag\n0.263910 0.263910 0.000000 Ag\n0.582039 0.125000 0.957039 Ag\n0.875000 0.417961 0.042961 Ag\n0.167961 0.625000 0.042961 Ag\n0.582039 0.625000 0.457039 Ag\n0.167961 0.125000 0.542961 Ag\n0.375000 0.832039 0.957039 Ag\n0.013910 0.513910 0.500000 Ag\n0.736090 0.736090 0.000000 Ag\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.953454 0.781436 0.827981 O\n0.652255 0.445398 0.206857 O\n0.874527 0.046546 0.827981 O\n0.554602 0.761459 0.206857 O\n0.875473 0.203454 0.672019 O\n0.195398 0.488541 0.293143 O\n0.195398 0.902255 0.706857 O\n0.511459 0.804602 0.706857 O\n0.218564 0.046546 0.172019 O\n0.238541 0.445398 0.793143 O\n0.531436 0.203454 0.327981 O\n0.554602 0.347745 0.793143 O\n0.796546 0.468564 0.672019 O\n0.953454 0.125473 0.172019 O\n0.097745 0.804602 0.293143 O\n0.796546 0.124527 0.327981 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"Ge",
"S",
"O"
],
"chemical_system": "Ag-Ge-O-S",
"density": 6.214380537691588,
"density_atomic": 0.0680504140032892,
"volume": 470.2396079244027,
"volume_molar": 8.84952846827489,
"formula_full": "Ag12 Ge2 S2 O16",
"formula_reduced": "Ag6GeSO8",
"formula_anonymous": "ABC6D8",
"energy": -165.48249499,
"energy_per_atom": -5.1713279684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.49049499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.995000Z",
"spacegroup": 141
}
]
}