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=-is_theoretical&page=12099",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12097",
"results": [
{
"id": "mp-570753",
"created_at": "2022-09-04T14:45:09.464866Z",
"structure_string": "Tl12 Pb4 Br20\n1.0\n8.997858 0.000000 0.000000\n0.000000 8.997858 0.000000\n0.000000 0.000000 15.673501\nTl Pb Br\n12 4 20\ndirect\n0.992820 0.812111 0.803805 Tl\n0.882089 0.682397 0.377517 Tl\n0.187889 0.992820 0.053805 Tl\n0.174287 0.362533 0.567528 Tl\n0.682397 0.117911 0.127517 Tl\n0.362533 0.825713 0.317528 Tl\n0.117911 0.317603 0.877517 Tl\n0.007180 0.187889 0.303805 Tl\n0.637467 0.174287 0.817528 Tl\n0.825713 0.637467 0.067528 Tl\n0.317603 0.882089 0.627517 Tl\n0.812111 0.007180 0.553805 Tl\n0.695577 0.515335 0.644497 Pb\n0.484665 0.695577 0.894497 Pb\n0.515335 0.304423 0.394497 Pb\n0.304423 0.484665 0.144497 Pb\n0.360632 0.517482 0.756657 Br\n0.494358 0.797183 0.104351 Br\n0.202817 0.494358 0.354351 Br\n0.670753 0.019201 0.350817 Br\n0.646816 0.822822 0.725297 Br\n0.505642 0.202817 0.604351 Br\n0.639368 0.482518 0.256657 Br\n0.482518 0.360632 0.006657 Br\n0.019201 0.329247 0.100817 Br\n0.975010 0.171747 0.706531 Br\n0.797183 0.505642 0.854351 Br\n0.828253 0.975010 0.956531 Br\n0.171747 0.024990 0.456531 Br\n0.177178 0.646816 0.975297 Br\n0.329247 0.980799 0.850817 Br\n0.822822 0.353184 0.475297 Br\n0.980799 0.670753 0.600817 Br\n0.517482 0.639368 0.506657 Br\n0.353184 0.177178 0.225297 Br\n0.024990 0.828253 0.206531 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"Br"
],
"chemical_system": "Br-Pb-Tl",
"density": 6.385256062268048,
"density_atomic": 0.028369926766796207,
"volume": 1268.9493454080373,
"volume_molar": 21.227198820436282,
"formula_full": "Tl12 Pb4 Br20",
"formula_reduced": "Tl3PbBr5",
"formula_anonymous": "AB3C5",
"energy": -118.64279158,
"energy_per_atom": -3.2956330994444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.96279158,
"band_gap": 2.8052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1269685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.317000Z",
"spacegroup": 76
},
{
"id": "mp-706489",
"created_at": "2022-09-04T14:45:15.178505Z",
"structure_string": "Na16 B32 H16 O64\n1.0\n8.782308 0.000000 0.000000\n0.000000 10.575986 0.000000\n0.000000 0.000000 14.376695\nNa B H O\n16 32 16 64\ndirect\n0.418195 0.528398 0.188486 Na\n0.918195 0.971602 0.811514 Na\n0.581805 0.028398 0.311514 Na\n0.081805 0.471602 0.688486 Na\n0.581805 0.471602 0.811514 Na\n0.081805 0.028398 0.188486 Na\n0.418195 0.971602 0.688486 Na\n0.918195 0.528398 0.311514 Na\n0.265026 0.474401 0.430074 Na\n0.765026 0.025599 0.569926 Na\n0.734974 0.974401 0.069926 Na\n0.234974 0.525599 0.930074 Na\n0.734974 0.525599 0.569926 Na\n0.234974 0.974401 0.430074 Na\n0.265026 0.025599 0.930074 Na\n0.765026 0.474401 0.069926 Na\n0.079886 0.264114 0.337029 B\n0.579886 0.235886 0.662971 B\n0.920114 0.764114 0.162971 B\n0.420114 0.735886 0.837029 B\n0.920114 0.735886 0.662971 B\n0.420114 0.764114 0.337029 B\n0.079886 0.235886 0.837029 B\n0.579886 0.264114 0.162971 B\n0.900877 0.106885 0.385568 B\n0.400877 0.393115 0.614432 B\n0.099123 0.606885 0.114432 B\n0.599123 0.893115 0.885568 B\n0.099123 0.893115 0.614432 B\n0.599123 0.606885 0.385568 B\n0.900877 0.393115 0.885568 B\n0.400877 0.106885 0.114432 B\n0.829548 0.257697 0.260184 B\n0.329548 0.242303 0.739816 B\n0.170452 0.757697 0.239816 B\n0.670452 0.742303 0.760184 B\n0.170452 0.742303 0.739816 B\n0.670452 0.757697 0.260184 B\n0.829548 0.242303 0.760184 B\n0.329548 0.257697 0.239816 B\n0.952878 0.288861 0.489573 B\n0.452878 0.211139 0.510427 B\n0.047122 0.788861 0.010427 B\n0.547122 0.711139 0.989573 B\n0.047122 0.711139 0.510427 B\n0.547122 0.788861 0.489573 B\n0.952878 0.211139 0.989573 B\n0.452878 0.288861 0.010427 B\n0.933203 0.919903 0.419095 H\n0.433203 0.580097 0.580905 H\n0.066797 0.419903 0.080905 H\n0.566797 0.080097 0.919095 H\n0.066797 0.080097 0.580905 H\n0.566797 0.419903 0.419095 H\n0.933203 0.580097 0.919095 H\n0.433203 0.919903 0.080905 H\n0.849619 0.298814 0.608279 H\n0.349619 0.201186 0.391721 H\n0.150381 0.798814 0.891721 H\n0.650381 0.701186 0.108279 H\n0.150381 0.701186 0.391721 H\n0.650381 0.798814 0.608279 H\n0.849619 0.201186 0.108279 H\n0.349619 0.298814 0.891721 H\n0.970816 0.314374 0.266205 O\n0.470816 0.185626 0.733795 O\n0.029184 0.814374 0.233795 O\n0.529184 0.685626 0.766205 O\n0.029184 0.685626 0.733795 O\n0.529184 0.814374 0.266205 O\n0.970816 0.185626 0.766205 O\n0.470816 0.314374 0.233795 O\n0.238598 0.297173 0.313402 O\n0.738598 0.202827 0.686598 O\n0.761402 0.797173 0.186598 O\n0.261402 0.702827 0.813402 O\n0.761402 0.702827 0.686598 O\n0.261402 0.797173 0.313402 O\n0.238598 0.202827 0.813402 O\n0.738598 0.297173 0.186598 O\n0.056689 0.127073 0.350157 O\n0.556689 0.372927 0.649843 O\n0.943311 0.627073 0.149843 O\n0.443311 0.872927 0.850157 O\n0.943311 0.872927 0.649843 O\n0.443311 0.627073 0.350157 O\n0.056689 0.372927 0.850157 O\n0.556689 0.127073 0.149843 O\n0.048935 0.339370 0.425275 O\n0.548935 0.160630 0.574725 O\n0.951065 0.839370 0.074725 O\n0.451065 0.660630 0.925275 O\n0.951065 0.660630 0.574725 O\n0.451065 0.839370 0.425275 O\n0.048935 0.160630 0.925275 O\n0.548935 0.339370 0.074725 O\n0.787223 0.161588 0.318515 O\n0.287223 0.338412 0.681485 O\n0.212777 0.661588 0.181485 O\n0.712777 0.838412 0.818515 O\n0.212777 0.838412 0.681485 O\n0.712777 0.661588 0.318515 O\n0.787223 0.338412 0.818515 O\n0.287223 0.161588 0.181485 O\n0.886506 0.172698 0.478654 O\n0.386506 0.327302 0.521346 O\n0.113494 0.672698 0.021346 O\n0.613494 0.827302 0.978654 O\n0.113494 0.827302 0.521346 O\n0.613494 0.672698 0.478654 O\n0.886506 0.327302 0.978654 O\n0.386506 0.172698 0.021346 O\n0.851661 0.976372 0.399811 O\n0.351661 0.523628 0.600189 O\n0.148339 0.476372 0.100189 O\n0.648339 0.023628 0.899811 O\n0.148339 0.023628 0.600189 O\n0.648339 0.476372 0.399811 O\n0.851661 0.523628 0.899811 O\n0.351661 0.976372 0.100189 O\n0.918573 0.355093 0.571908 O\n0.418573 0.144907 0.428092 O\n0.081427 0.855093 0.928092 O\n0.581427 0.644907 0.071908 O\n0.081427 0.644907 0.428092 O\n0.581427 0.855093 0.571908 O\n0.918573 0.144907 0.071908 O\n0.418573 0.355093 0.928092 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 2.181019894354055,
"density_atomic": 0.09585645840037658,
"volume": 1335.3299520556575,
"volume_molar": 6.282456978377517,
"formula_full": "Na16 B32 H16 O64",
"formula_reduced": "NaB2HO4",
"formula_anonymous": "ABC2D4",
"energy": -921.38889509,
"energy_per_atom": -7.198350742890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -877.42089509,
"band_gap": 5.126,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.613000Z",
"spacegroup": 61
},
{
"id": "mp-557019",
"created_at": "2022-09-04T14:45:11.645114Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n7.015473 0.000000 0.000000\n0.000000 6.606246 0.000000\n0.000000 4.640558 16.962985\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.199542 0.764472 0.057148 Rb\n0.300458 0.764472 0.557148 Rb\n0.800458 0.235528 0.942852 Rb\n0.699542 0.235528 0.442852 Rb\n0.655084 0.861358 0.259221 Er\n0.155084 0.138642 0.240779 Er\n0.344916 0.138642 0.740779 Er\n0.844916 0.861358 0.759221 Er\n0.840832 0.370158 0.705871 Se\n0.659168 0.370158 0.205871 Se\n0.340832 0.629842 0.794129 Se\n0.159168 0.629842 0.294129 Se\n0.360850 0.242492 0.584999 Cl\n0.839874 0.887832 0.607138 Cl\n0.639150 0.757508 0.415001 Cl\n0.860850 0.757508 0.915001 Cl\n0.660126 0.887832 0.107138 Cl\n0.339874 0.112168 0.892862 Cl\n0.160126 0.112168 0.392862 Cl\n0.139150 0.242492 0.084999 Cl\n0.168389 0.821440 0.757245 O\n0.847343 0.505727 0.775760 O\n0.978475 0.815818 0.265035 O\n0.521525 0.815818 0.765035 O\n0.331611 0.821440 0.257245 O\n0.831611 0.178560 0.242755 O\n0.021525 0.184182 0.734965 O\n0.652657 0.505727 0.275760 O\n0.668389 0.178560 0.742755 O\n0.478475 0.184182 0.234965 O\n0.152657 0.494273 0.224240 O\n0.347343 0.494273 0.724240 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Rb",
"Er",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Er-O-Rb-Se",
"density": 3.8069539588352264,
"density_atomic": 0.0407038979737593,
"volume": 786.1654925685381,
"volume_molar": 14.79499767782022,
"formula_full": "Rb4 Er4 Se4 Cl8 O12",
"formula_reduced": "RbErSeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy": -188.25886304,
"energy_per_atom": -5.88308947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.10286304,
"band_gap": 4.244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.002000Z",
"spacegroup": 14
},
{
"id": "mp-23398",
"created_at": "2022-09-04T14:45:11.679070Z",
"structure_string": "B4 Cl4 F24\n1.0\n9.105101 0.000000 0.000000\n0.000000 5.886799 0.000000\n0.000000 4.554886 9.008419\nB Cl F\n4 4 24\ndirect\n0.496266 0.433278 0.324097 B\n0.996266 0.566722 0.175903 B\n0.503734 0.566722 0.675903 B\n0.003734 0.433278 0.824097 B\n0.715963 0.175282 0.613422 Cl\n0.215963 0.824718 0.886578 Cl\n0.284037 0.824718 0.386578 Cl\n0.784037 0.175282 0.113422 Cl\n0.657623 0.076268 0.038709 F\n0.157623 0.923732 0.461291 F\n0.342377 0.923732 0.961291 F\n0.842377 0.076268 0.538709 F\n0.733264 0.992729 0.282512 F\n0.233264 0.007271 0.217488 F\n0.266736 0.007271 0.717488 F\n0.766736 0.992729 0.782512 F\n0.001220 0.388809 0.701479 F\n0.501220 0.611191 0.798521 F\n0.998780 0.611191 0.298521 F\n0.498780 0.388809 0.201479 F\n0.046808 0.698863 0.778028 F\n0.546808 0.301137 0.721972 F\n0.953192 0.301137 0.221972 F\n0.453192 0.698863 0.278028 F\n0.095208 0.273254 0.936902 F\n0.595208 0.726746 0.563098 F\n0.904792 0.726746 0.063098 F\n0.404792 0.273254 0.436902 F\n0.853498 0.415646 0.880564 F\n0.353498 0.584354 0.619436 F\n0.146502 0.584354 0.119436 F\n0.646502 0.415646 0.380564 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"B",
"Cl",
"F"
],
"chemical_system": "B-Cl-F",
"density": 2.2044819657600776,
"density_atomic": 0.06627312131072383,
"volume": 482.850352708859,
"volume_molar": 9.086852468838739,
"formula_full": "B4 Cl4 F24",
"formula_reduced": "BClF6",
"formula_anonymous": "ABC6",
"energy": -145.82132880999998,
"energy_per_atom": -4.5569165253124995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.73332881,
"band_gap": 3.3471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.910000Z",
"spacegroup": 14
},
{
"id": "mp-558208",
"created_at": "2022-09-04T14:45:14.729851Z",
"structure_string": "Rb4 In4 As8 O28\n1.0\n-7.998615 0.000000 0.000000\n2.403134 8.531750 0.000000\n-0.010519 -0.222670 -10.693444\nRb In As O\n4 4 8 28\ndirect\n0.309565 0.944326 0.187397 Rb\n0.690435 0.055674 0.812603 Rb\n0.660588 0.538864 0.682859 Rb\n0.339412 0.461136 0.317141 Rb\n0.735279 0.767560 0.102141 In\n0.262099 0.738883 0.595829 In\n0.737901 0.261117 0.404171 In\n0.264721 0.232440 0.897859 In\n0.051184 0.799078 0.867560 As\n0.655343 0.850012 0.426475 As\n0.370961 0.668828 0.900220 As\n0.068377 0.326573 0.640670 As\n0.948816 0.200922 0.132440 As\n0.629039 0.331172 0.099780 As\n0.344657 0.149988 0.573525 As\n0.931623 0.673427 0.359330 As\n0.159866 0.257269 0.083062 O\n0.138049 0.187733 0.543294 O\n0.043530 0.765259 0.709231 O\n0.689947 0.034798 0.485810 O\n0.956470 0.234741 0.290769 O\n0.128425 0.665765 0.414156 O\n0.578213 0.224570 0.233306 O\n0.492892 0.283411 0.488755 O\n0.602444 0.819267 0.271791 O\n0.043455 0.252403 0.788466 O\n0.507108 0.716589 0.511245 O\n0.167709 0.976340 0.924435 O\n0.956545 0.747597 0.211534 O\n0.397556 0.180733 0.728209 O\n0.768152 0.506817 0.372918 O\n0.391528 0.484762 0.884079 O\n0.851009 0.340717 0.061680 O\n0.871575 0.334235 0.585844 O\n0.508922 0.221237 0.981186 O\n0.421787 0.775430 0.766694 O\n0.148991 0.659283 0.938320 O\n0.608472 0.515238 0.115921 O\n0.310053 0.965202 0.514190 O\n0.231848 0.493183 0.627082 O\n0.840134 0.742731 0.916938 O\n0.491078 0.778763 0.018814 O\n0.861951 0.812267 0.456706 O\n0.832291 0.023660 0.075565 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"In",
"As",
"O"
],
"chemical_system": "As-In-O-Rb",
"density": 4.206276818832377,
"density_atomic": 0.060295119837792975,
"volume": 729.7439679756769,
"volume_molar": 9.987774758887408,
"formula_full": "Rb4 In4 As8 O28",
"formula_reduced": "RbInAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -275.18088495,
"energy_per_atom": -6.2541110215909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.94488495,
"band_gap": 2.7853000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.324000Z",
"spacegroup": 2
},
{
"id": "mp-14069",
"created_at": "2022-09-04T14:45:09.488535Z",
"structure_string": "Cs2 Al2 O4\n1.0\n0.000000 4.103409 4.103409\n4.103409 0.000000 4.103409\n4.103409 4.103409 0.000000\nCs Al O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.125000 0.125000 0.125000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.625000 0.125000 O\n0.125000 0.125000 0.625000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Al",
"O"
],
"chemical_system": "Al-Cs-O",
"density": 4.611662253021529,
"density_atomic": 0.05789293550607505,
"volume": 138.18611770274651,
"volume_molar": 10.40220314854834,
"formula_full": "Cs2 Al2 O4",
"formula_reduced": "CsAlO2",
"formula_anonymous": "ABC2",
"energy": -51.8721885,
"energy_per_atom": -6.4840235625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.1241885,
"band_gap": 4.273499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.994000Z",
"spacegroup": 227
},
{
"id": "mp-17639",
"created_at": "2022-09-04T14:45:14.230998Z",
"structure_string": "Y2 Zn17\n1.0\n5.114262 -4.486820 0.000000\n5.114262 4.486820 0.000000\n1.177907 0.000000 6.700729\nY Zn\n2 17\ndirect\n0.665099 0.665099 0.665099 Y\n0.334901 0.334901 0.334901 Y\n0.351747 0.351747 0.838132 Zn\n0.838132 0.351747 0.351747 Zn\n0.099798 0.099798 0.099798 Zn\n0.900202 0.900202 0.900202 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.296901 0.703099 0.000000 Zn\n0.703099 0.000000 0.296901 Zn\n0.000000 0.296901 0.703099 Zn\n0.703099 0.296901 0.000000 Zn\n0.296901 0.000000 0.703099 Zn\n0.000000 0.703099 0.296901 Zn\n0.161868 0.648253 0.648253 Zn\n0.648253 0.648253 0.161868 Zn\n0.648253 0.161868 0.648253 Zn\n0.351747 0.838132 0.351747 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Y",
"Zn"
],
"chemical_system": "Y-Zn",
"density": 6.964435399431922,
"density_atomic": 0.061784556188597364,
"volume": 307.5202149547291,
"volume_molar": 9.747000110541242,
"formula_full": "Y2 Zn17",
"formula_reduced": "Y2Zn17",
"formula_anonymous": "A2B17",
"energy": -39.08507151,
"energy_per_atom": -2.057109026842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.08507151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.258000Z",
"spacegroup": 166
},
{
"id": "mp-646579",
"created_at": "2022-09-04T14:45:09.499443Z",
"structure_string": "V4 Ni2 P4 O20\n1.0\n7.855144 0.000000 0.000000\n0.000000 7.738837 0.000000\n0.000000 4.574922 7.449327\nV Ni P O\n4 2 4 20\ndirect\n0.805344 0.753140 0.699121 V\n0.305344 0.246860 0.800879 V\n0.694656 0.753140 0.199121 V\n0.194656 0.246860 0.300879 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.354029 0.998045 0.221726 P\n0.645971 0.001955 0.778274 P\n0.854029 0.001955 0.278274 P\n0.145971 0.998045 0.721726 P\n0.931764 0.814941 0.268843 O\n0.068236 0.185059 0.731157 O\n0.568236 0.814941 0.768843 O\n0.023498 0.876054 0.680274 O\n0.808092 0.514364 0.772003 O\n0.191908 0.485636 0.227997 O\n0.274166 0.876408 0.406961 O\n0.976502 0.123946 0.319726 O\n0.225834 0.876408 0.906961 O\n0.219534 0.113236 0.060714 O\n0.725834 0.123592 0.593039 O\n0.780466 0.886764 0.939286 O\n0.431764 0.185059 0.231157 O\n0.476502 0.876054 0.180274 O\n0.308092 0.485636 0.727997 O\n0.691908 0.514364 0.272003 O\n0.523498 0.123946 0.819726 O\n0.280466 0.113236 0.560714 O\n0.774166 0.123592 0.093039 O\n0.719534 0.886764 0.439286 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-V",
"density": 2.805330246440748,
"density_atomic": 0.06624824316019468,
"volume": 452.8421973010981,
"volume_molar": 9.090264847383015,
"formula_full": "V4 Ni2 P4 O20",
"formula_reduced": "V2Ni(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -233.03482810000003,
"energy_per_atom": -7.767827603333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.4128281,
"band_gap": 2.4991,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.793000Z",
"spacegroup": 14
},
{
"id": "mp-3606",
"created_at": "2022-09-04T14:45:09.503910Z",
"structure_string": "Mn4 Si4 N8\n1.0\n5.122700 0.000000 0.000000\n0.000000 5.321698 0.000000\n0.000000 0.000000 6.531479\nMn Si N\n4 4 8\ndirect\n0.001521 0.580350 0.876102 Mn\n0.501521 0.419650 0.123898 Mn\n0.501521 0.919650 0.376102 Mn\n0.001521 0.080350 0.623898 Mn\n0.006605 0.068114 0.125263 Si\n0.506605 0.431886 0.625263 Si\n0.506605 0.931886 0.874737 Si\n0.006605 0.568114 0.374737 Si\n0.347329 0.548092 0.407602 N\n0.847329 0.451908 0.592398 N\n0.847329 0.951908 0.907602 N\n0.347329 0.048092 0.092398 N\n0.418545 0.613552 0.841123 N\n0.418545 0.113552 0.658877 N\n0.918545 0.886448 0.341123 N\n0.918545 0.386448 0.158877 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Si",
"N"
],
"chemical_system": "Mn-N-Si",
"density": 4.142055464109425,
"density_atomic": 0.08985852789524859,
"volume": 178.05766881304567,
"volume_molar": 6.701802156185145,
"formula_full": "Mn4 Si4 N8",
"formula_reduced": "MnSiN2",
"formula_anonymous": "ABC2",
"energy": -137.97354372,
"energy_per_atom": -8.6233464825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.08554372,
"band_gap": 0.5259999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9993823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.963000Z",
"spacegroup": 33
},
{
"id": "mp-683902",
"created_at": "2022-09-04T14:45:09.505583Z",
"structure_string": "Rb6 Nb4 As2 Se22\n1.0\n6.923488 7.737724 0.000000\n-6.923488 7.737724 0.000000\n0.000000 1.527657 10.130564\nRb Nb As Se\n6 4 2 22\ndirect\n0.511954 0.356394 0.931121 Rb\n0.988851 0.147953 0.014735 Rb\n0.752277 0.887422 0.685458 Rb\n0.356394 0.511954 0.431121 Rb\n0.887422 0.752277 0.185458 Rb\n0.147953 0.988851 0.514735 Rb\n0.794271 0.247915 0.413653 Nb\n0.247915 0.794271 0.913653 Nb\n0.497929 0.909545 0.099249 Nb\n0.909545 0.497929 0.599249 Nb\n0.127533 0.448806 0.860051 As\n0.448806 0.127533 0.360051 As\n0.575210 0.664097 0.159509 Se\n0.399393 0.896291 0.713840 Se\n0.351868 0.021240 0.899002 Se\n0.279827 0.599911 0.758472 Se\n0.823586 0.233538 0.667721 Se\n0.902686 0.533652 0.852163 Se\n0.664097 0.575210 0.659509 Se\n0.533652 0.902686 0.352163 Se\n0.233538 0.823586 0.167721 Se\n0.034710 0.870574 0.855413 Se\n0.220086 0.609443 0.104802 Se\n0.680901 0.021805 0.014482 Se\n0.109890 0.322007 0.673195 Se\n0.726751 0.524044 0.438274 Se\n0.870574 0.034710 0.355413 Se\n0.524044 0.726751 0.938274 Se\n0.896291 0.399393 0.213840 Se\n0.609443 0.220086 0.604802 Se\n0.322007 0.109890 0.173195 Se\n0.021240 0.351868 0.399002 Se\n0.599911 0.279827 0.258472 Se\n0.021805 0.680901 0.514482 Se\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"As",
"Se"
],
"chemical_system": "As-Nb-Rb-Se",
"density": 4.239804284426313,
"density_atomic": 0.03132399300958155,
"volume": 1085.4299446944678,
"volume_molar": 19.225329153144415,
"formula_full": "Rb6 Nb4 As2 Se22",
"formula_reduced": "Rb3Nb2AsSe11",
"formula_anonymous": "AB2C3D11",
"energy": -167.83914216,
"energy_per_atom": -4.936445357647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.45514216,
"band_gap": 1.1729,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.875000Z",
"spacegroup": 9
},
{
"id": "mp-569941",
"created_at": "2022-09-04T14:45:09.513072Z",
"structure_string": "Ce6 Sb6 Au4\n1.0\n2.328182 -4.032530 0.000000\n2.328182 4.032530 0.000000\n0.000000 0.000000 23.782586\nCe Sb Au\n6 6 4\ndirect\n0.666667 0.333333 0.925212 Ce\n0.333333 0.666667 0.074788 Ce\n0.333333 0.666667 0.425212 Ce\n0.666667 0.333333 0.574788 Ce\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.653086 Sb\n0.000000 0.000000 0.500000 Sb\n0.666667 0.333333 0.346914 Sb\n0.333333 0.666667 0.846914 Sb\n0.666667 0.333333 0.153086 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.812940 Au\n0.000000 0.000000 0.187060 Au\n0.000000 0.000000 0.312940 Au\n0.000000 0.000000 0.687060 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Au"
],
"chemical_system": "Au-Ce-Sb",
"density": 8.772349843963738,
"density_atomic": 0.0358291394130823,
"volume": 446.5638935820467,
"volume_molar": 16.80794140927966,
"formula_full": "Ce6 Sb6 Au4",
"formula_reduced": "Ce3Sb3Au2",
"formula_anonymous": "A2B3C3",
"energy": -88.72378035,
"energy_per_atom": -5.545236271875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.57178035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.231000Z",
"spacegroup": 194
},
{
"id": "mp-14139",
"created_at": "2022-09-04T14:45:14.239655Z",
"structure_string": "Sm12 Fe20 O48\n1.0\n-6.346195 6.346195 6.346195\n6.346195 -6.346195 6.346195\n6.346195 6.346195 -6.346195\nSm Fe O\n12 20 48\ndirect\n0.375000 0.750000 0.125000 Sm\n0.250000 0.375000 0.125000 Sm\n0.750000 0.125000 0.375000 Sm\n0.375000 0.125000 0.250000 Sm\n0.125000 0.375000 0.750000 Sm\n0.125000 0.250000 0.375000 Sm\n0.625000 0.250000 0.875000 Sm\n0.750000 0.625000 0.875000 Sm\n0.250000 0.875000 0.625000 Sm\n0.625000 0.875000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.875000 0.750000 0.625000 Sm\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.625000 0.375000 Fe\n0.750000 0.875000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.125000 0.875000 0.250000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.375000 0.250000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.527924 0.405173 0.822334 O\n0.822334 0.527924 0.405173 O\n0.794410 0.877249 0.972076 O\n0.417161 0.094827 0.622751 O\n0.877249 0.405173 0.082839 O\n0.677666 0.082839 0.705590 O\n0.822334 0.794410 0.417161 O\n0.405173 0.822334 0.527924 O\n0.622751 0.705590 0.527924 O\n0.417161 0.822334 0.794410 O\n0.405173 0.082839 0.877249 O\n0.094827 0.972076 0.677666 O\n0.972076 0.677666 0.094827 O\n0.794410 0.417161 0.822334 O\n0.527924 0.622751 0.705590 O\n0.705590 0.527924 0.622751 O\n0.082839 0.877249 0.405173 O\n0.972076 0.794410 0.877249 O\n0.082839 0.705590 0.677666 O\n0.377249 0.294410 0.472076 O\n0.622751 0.417161 0.094827 O\n0.094827 0.622751 0.417161 O\n0.705590 0.677666 0.082839 O\n0.677666 0.094827 0.972076 O\n0.472076 0.594827 0.177666 O\n0.177666 0.472076 0.594827 O\n0.205590 0.122751 0.027924 O\n0.582839 0.905173 0.377249 O\n0.122751 0.594827 0.917161 O\n0.322334 0.917161 0.294410 O\n0.177666 0.205590 0.582839 O\n0.594827 0.177666 0.472076 O\n0.322334 0.905173 0.027924 O\n0.294410 0.322334 0.917161 O\n0.905173 0.377249 0.582839 O\n0.122751 0.027924 0.205590 O\n0.377249 0.582839 0.905173 O\n0.917161 0.294410 0.322334 O\n0.027924 0.205590 0.122751 O\n0.917161 0.122751 0.594827 O\n0.294410 0.472076 0.377249 O\n0.472076 0.377249 0.294410 O\n0.205590 0.582839 0.177666 O\n0.027924 0.322334 0.905173 O\n0.905173 0.027924 0.322334 O\n0.594827 0.917161 0.122751 O\n0.582839 0.177666 0.205590 O\n0.877249 0.972076 0.794410 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sm",
"density": 5.992113520300812,
"density_atomic": 0.07825097507902747,
"volume": 1022.3514776551493,
"volume_molar": 7.695930630791631,
"formula_full": "Sm12 Fe20 O48",
"formula_reduced": "Sm3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -664.33289505,
"energy_per_atom": -8.304161188125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.23689505,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 99.9898327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.718000Z",
"spacegroup": 230
}
]
}