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=-formation_energy&page=12167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12165",
"results": [
{
"id": "mp-882858",
"created_at": "2022-09-04T14:45:42.180867Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.232084 0.000000 0.000000\n0.160207 9.120735 0.000000\n0.055549 0.035412 10.143979\nLi Fe B O\n2 8 8 24\ndirect\n0.184956 0.168259 0.152630 Li\n0.652676 0.676068 0.652418 Li\n0.146192 0.850408 0.626606 Fe\n0.169769 0.513622 0.128462 Fe\n0.326698 0.000201 0.878201 Fe\n0.331216 0.667923 0.376837 Fe\n0.670077 0.330369 0.628752 Fe\n0.687405 0.979486 0.127211 Fe\n0.823827 0.157901 0.378446 Fe\n0.836157 0.491337 0.879523 Fe\n0.172123 0.503105 0.626740 B\n0.172839 0.827364 0.126437 B\n0.334990 0.996364 0.369900 B\n0.329037 0.667295 0.873941 B\n0.642406 0.999362 0.629517 B\n0.670625 0.331771 0.130349 B\n0.838084 0.498898 0.381199 B\n0.828663 0.166935 0.881177 B\n0.084348 0.511215 0.325611 O\n0.085210 0.155150 0.893567 O\n0.221534 0.799902 0.839468 O\n0.243347 0.866685 0.421111 O\n0.174286 0.114167 0.348841 O\n0.174098 0.559437 0.931953 O\n0.320939 0.380976 0.635194 O\n0.301411 0.954331 0.086163 O\n0.269132 0.634447 0.578133 O\n0.323796 0.703146 0.172125 O\n0.409847 0.348722 0.136239 O\n0.397284 0.012257 0.681431 O\n0.591459 0.004852 0.336626 O\n0.579811 0.634255 0.846362 O\n0.721438 0.297140 0.825260 O\n0.767128 0.363142 0.434146 O\n0.678256 0.615783 0.387002 O\n0.665558 0.060862 0.926020 O\n0.823728 0.441448 0.073276 O\n0.773097 0.870160 0.627014 O\n0.754159 0.128392 0.577136 O\n0.799047 0.208199 0.178488 O\n0.919852 0.813842 0.124697 O\n0.911660 0.502987 0.670115 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1940360489210313,
"density_atomic": 0.08676336824365126,
"volume": 484.0752595272057,
"volume_molar": 6.940879407872295,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.22415079,
"energy_per_atom": -8.029146447380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.68815079,
"band_gap": 1.4266,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9996376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.197000Z",
"spacegroup": 1
},
{
"id": "mp-772492",
"created_at": "2022-09-04T14:45:42.191430Z",
"structure_string": "Li3 V12 O29\n1.0\n1.848749 14.226734 0.000000\n-1.848749 14.226734 0.000000\n0.000000 2.501646 10.074658\nLi V O\n3 12 29\ndirect\n0.007272 0.007272 0.675088 Li\n0.733109 0.733109 0.518708 Li\n0.993523 0.993523 0.326039 Li\n0.063585 0.063585 0.921153 V\n0.146841 0.146841 0.661646 V\n0.177226 0.177226 0.983718 V\n0.302547 0.302547 0.795212 V\n0.391047 0.391047 0.532932 V\n0.415379 0.415379 0.855925 V\n0.584752 0.584752 0.143683 V\n0.609031 0.609031 0.466596 V\n0.696137 0.696137 0.210690 V\n0.823277 0.823277 0.021079 V\n0.853393 0.853393 0.340253 V\n0.935900 0.935900 0.079476 V\n0.098940 0.098940 0.085228 O\n0.062754 0.062754 0.759526 O\n0.122768 0.122768 0.493105 O\n0.141093 0.141093 0.837526 O\n0.192877 0.192877 0.158689 O\n0.206390 0.206390 0.601770 O\n0.236045 0.236045 0.880420 O\n0.299525 0.299525 0.639423 O\n0.368237 0.368237 0.365254 O\n0.335377 0.335377 0.964513 O\n0.377464 0.377464 0.713476 O\n0.431117 0.431117 0.037175 O\n0.450262 0.450262 0.485473 O\n0.470341 0.470341 0.749808 O\n0.529771 0.529771 0.249750 O\n0.000452 0.000452 0.997840 O\n0.549763 0.549763 0.516157 O\n0.569964 0.569964 0.962340 O\n0.620981 0.620981 0.288020 O\n0.664912 0.664912 0.035092 O\n0.633869 0.633869 0.635118 O\n0.699645 0.699645 0.368696 O\n0.765797 0.765797 0.119549 O\n0.794799 0.794799 0.394264 O\n0.807114 0.807114 0.838102 O\n0.860611 0.860611 0.162246 O\n0.876763 0.876763 0.509838 O\n0.938961 0.938961 0.238764 O\n0.901577 0.901577 0.913936 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.434450252624371,
"density_atomic": 0.08302506130929938,
"volume": 529.96046381807,
"volume_molar": 7.253401159880238,
"formula_full": "Li3 V12 O29",
"formula_reduced": "Li3V12O29",
"formula_anonymous": "A3B12C29",
"energy": -362.74195597,
"energy_per_atom": -8.244135362954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.41895597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0315545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14Z",
"spacegroup": 8
},
{
"id": "mp-973881",
"created_at": "2022-09-04T14:45:42.320979Z",
"structure_string": "Pm1 Dy3\n1.0\n-2.530851 2.530851 5.052765\n2.530851 -2.530851 5.052765\n2.530851 2.530851 -5.052765\nPm Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Dy"
],
"chemical_system": "Dy-Pm",
"density": 8.113110311567986,
"density_atomic": 0.030898524783907824,
"volume": 129.45601862789349,
"volume_molar": 19.490059160158914,
"formula_full": "Pm1 Dy3",
"formula_reduced": "PmDy3",
"formula_anonymous": "AB3",
"energy": -18.48380244,
"energy_per_atom": -4.62095061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.48380244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.904000Z",
"spacegroup": 139
},
{
"id": "mp-554262",
"created_at": "2022-09-04T14:45:41.677421Z",
"structure_string": "Ba18 Rh16 O48\n1.0\n14.532608 -5.111499 0.000000\n14.532608 5.111499 0.000000\n12.734760 0.000000 8.668911\nBa Rh O\n18 16 48\ndirect\n0.697593 0.034630 0.351172 Ba\n0.465370 0.802407 0.148828 Ba\n0.648828 0.302407 0.965370 Ba\n0.851172 0.534630 0.197593 Ba\n0.965370 0.648828 0.302407 Ba\n0.534630 0.197593 0.851172 Ba\n0.302407 0.965370 0.648828 Ba\n0.197593 0.851172 0.534630 Ba\n0.398062 0.101938 0.750000 Ba\n0.148828 0.465370 0.802407 Ba\n0.750000 0.398062 0.101938 Ba\n0.250000 0.601938 0.898062 Ba\n0.351172 0.697593 0.034630 Ba\n0.601938 0.898062 0.250000 Ba\n0.034630 0.351172 0.697593 Ba\n0.802407 0.148828 0.465370 Ba\n0.898062 0.250000 0.601938 Ba\n0.101938 0.750000 0.398062 Ba\n0.120735 0.120735 0.120735 Rh\n0.559732 0.559732 0.559732 Rh\n0.750000 0.750000 0.750000 Rh\n0.440268 0.440268 0.440268 Rh\n0.879265 0.879265 0.879265 Rh\n0.315693 0.315693 0.315693 Rh\n0.684307 0.684307 0.684307 Rh\n0.059732 0.059732 0.059732 Rh\n0.000000 0.000000 0.000000 Rh\n0.184307 0.184307 0.184307 Rh\n0.815693 0.815693 0.815693 Rh\n0.940268 0.940268 0.940268 Rh\n0.379265 0.379265 0.379265 Rh\n0.620735 0.620735 0.620735 Rh\n0.500000 0.500000 0.500000 Rh\n0.250000 0.250000 0.250000 Rh\n0.618615 0.893997 0.837590 O\n0.063046 0.918170 0.749937 O\n0.563046 0.249937 0.418170 O\n0.081830 0.250063 0.936954 O\n0.881385 0.662410 0.606003 O\n0.106003 0.162410 0.381385 O\n0.972788 0.127661 0.810327 O\n0.837590 0.618615 0.893997 O\n0.007900 0.707526 0.829153 O\n0.707526 0.829153 0.007900 O\n0.250063 0.936954 0.081830 O\n0.627661 0.472788 0.310327 O\n0.436954 0.750063 0.581830 O\n0.027212 0.872339 0.189673 O\n0.329153 0.207526 0.507900 O\n0.170847 0.992100 0.292474 O\n0.118615 0.337590 0.393997 O\n0.418170 0.563046 0.249937 O\n0.372339 0.527212 0.689673 O\n0.507900 0.329153 0.207526 O\n0.749937 0.063046 0.918170 O\n0.292474 0.170847 0.992100 O\n0.689673 0.372339 0.527212 O\n0.936954 0.081830 0.250063 O\n0.992100 0.292474 0.170847 O\n0.662410 0.606003 0.881385 O\n0.127661 0.810327 0.972788 O\n0.670847 0.792474 0.492100 O\n0.918170 0.749937 0.063046 O\n0.893997 0.837590 0.618615 O\n0.207526 0.507900 0.329153 O\n0.810327 0.972788 0.127661 O\n0.527212 0.689673 0.372339 O\n0.581830 0.436954 0.750063 O\n0.829153 0.007900 0.707526 O\n0.750063 0.581830 0.436954 O\n0.337590 0.393997 0.118615 O\n0.872339 0.189673 0.027212 O\n0.381385 0.106003 0.162410 O\n0.310327 0.627661 0.472788 O\n0.492100 0.670847 0.792474 O\n0.606003 0.881385 0.662410 O\n0.249937 0.418170 0.563046 O\n0.162410 0.381385 0.106003 O\n0.393997 0.118615 0.337590 O\n0.472788 0.310327 0.627661 O\n0.792474 0.492100 0.670847 O\n0.189673 0.027212 0.872339 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Ba",
"Rh",
"O"
],
"chemical_system": "Ba-O-Rh",
"density": 6.300091587812424,
"density_atomic": 0.06366891854419916,
"volume": 1287.9125619681342,
"volume_molar": 9.45852528627357,
"formula_full": "Ba18 Rh16 O48",
"formula_reduced": "Ba9(RhO3)8",
"formula_anonymous": "A8B9C24",
"energy": -562.69099024,
"energy_per_atom": -6.862085246829269,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.71499024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1496585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.909000Z",
"spacegroup": 167
},
{
"id": "mp-1193708",
"created_at": "2022-09-04T14:45:41.730690Z",
"structure_string": "Al4 P6 S18\n1.0\n5.136506 8.900921 0.000000\n-5.136506 8.900921 0.000000\n0.000000 1.958213 6.992845\nAl P S\n4 6 18\ndirect\n0.163807 0.487835 0.500861 Al\n0.512165 0.836193 0.499139 Al\n0.816073 0.183927 0.500000 Al\n0.164789 0.835211 0.500000 Al\n0.843926 0.861076 0.344861 P\n0.138924 0.156074 0.655139 P\n0.510684 0.515177 0.344122 P\n0.484823 0.489316 0.655878 P\n0.190099 0.182035 0.343578 P\n0.817965 0.809901 0.656422 P\n0.737333 0.412189 0.261842 S\n0.587811 0.262667 0.738158 S\n0.082410 0.739101 0.286348 S\n0.260899 0.917590 0.713652 S\n0.416484 0.065870 0.269014 S\n0.934130 0.583516 0.730986 S\n0.742276 0.763544 0.263038 S\n0.236456 0.257724 0.736962 S\n0.394494 0.429203 0.271239 S\n0.570797 0.605506 0.728761 S\n0.069195 0.083961 0.285097 S\n0.916039 0.930805 0.714903 S\n0.413199 0.753500 0.285499 S\n0.246500 0.586801 0.714501 S\n0.092692 0.408724 0.263122 S\n0.591276 0.907308 0.736878 S\n0.757562 0.087705 0.271361 S\n0.912295 0.242438 0.728639 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"P",
"S"
],
"chemical_system": "Al-P-S",
"density": 2.2617784170975024,
"density_atomic": 0.04378964127448741,
"volume": 639.4206297440778,
"volume_molar": 13.752432275595282,
"formula_full": "Al4 P6 S18",
"formula_reduced": "Al2(PS3)3",
"formula_anonymous": "A2B3C9",
"energy": -145.15362284,
"energy_per_atom": -5.184057958571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.09962284,
"band_gap": 2.2406,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.629000Z",
"spacegroup": 5
},
{
"id": "mp-1226332",
"created_at": "2022-09-04T14:45:41.781076Z",
"structure_string": "Cr3 Ni1 Sb4\n1.0\n2.018796 -3.496658 0.000000\n2.018796 3.496658 0.000000\n0.000000 0.000000 11.343395\nCr Ni Sb\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.243729 Cr\n0.000000 0.000000 0.756271 Cr\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.887969 Sb\n0.333333 0.666667 0.373428 Sb\n0.666667 0.333333 0.112031 Sb\n0.666667 0.333333 0.626572 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"Sb"
],
"chemical_system": "Cr-Ni-Sb",
"density": 7.276044736814401,
"density_atomic": 0.049954123517965396,
"volume": 160.14693956391602,
"volume_molar": 12.055342654213941,
"formula_full": "Cr3 Ni1 Sb4",
"formula_reduced": "Cr3NiSb4",
"formula_anonymous": "AB3C4",
"energy": -51.79741271,
"energy_per_atom": -6.47467658875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.02941271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0762959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.686000Z",
"spacegroup": 164
},
{
"id": "mp-1038674",
"created_at": "2022-09-04T14:45:41.928268Z",
"structure_string": "Sr1 Hf1 Mg30 O32\n1.0\n8.687001 0.000000 0.000000\n0.000000 8.687001 0.000000\n0.000000 0.000000 8.644591\nSr Hf Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251672 0.251672 0.000000 Mg\n0.748328 0.251672 0.000000 Mg\n0.251672 0.748328 0.000000 Mg\n0.748328 0.748328 0.000000 Mg\n0.249385 0.249385 0.500000 Mg\n0.750615 0.249385 0.500000 Mg\n0.249385 0.750615 0.500000 Mg\n0.750615 0.750615 0.500000 Mg\n0.253912 0.000000 0.255374 Mg\n0.746088 0.000000 0.255374 Mg\n0.243475 0.500000 0.254500 Mg\n0.756525 0.500000 0.254500 Mg\n0.253912 0.000000 0.744626 Mg\n0.746088 0.000000 0.744626 Mg\n0.243475 0.500000 0.745500 Mg\n0.756525 0.500000 0.745500 Mg\n0.000000 0.253912 0.255374 Mg\n0.500000 0.243475 0.254500 Mg\n0.000000 0.746088 0.255374 Mg\n0.500000 0.756525 0.254500 Mg\n0.000000 0.253912 0.744626 Mg\n0.500000 0.243475 0.745500 Mg\n0.000000 0.746088 0.744626 Mg\n0.500000 0.756525 0.745500 Mg\n0.000000 0.000000 0.270304 O\n0.500000 0.000000 0.254281 O\n0.000000 0.500000 0.254281 O\n0.500000 0.500000 0.245277 O\n0.000000 0.000000 0.729696 O\n0.500000 0.000000 0.745719 O\n0.000000 0.500000 0.745719 O\n0.500000 0.500000 0.754723 O\n0.250448 0.250448 0.249617 O\n0.749552 0.250448 0.249617 O\n0.250448 0.749552 0.249617 O\n0.749552 0.749552 0.249617 O\n0.250448 0.250448 0.750383 O\n0.749552 0.250448 0.750383 O\n0.250448 0.749552 0.750383 O\n0.749552 0.749552 0.750383 O\n0.269700 0.000000 0.000000 O\n0.730300 0.000000 0.000000 O\n0.246697 0.500000 0.000000 O\n0.753303 0.500000 0.000000 O\n0.254346 0.000000 0.500000 O\n0.745654 0.000000 0.500000 O\n0.252347 0.500000 0.500000 O\n0.747653 0.500000 0.500000 O\n0.000000 0.269700 0.000000 O\n0.500000 0.246697 0.000000 O\n0.000000 0.730300 0.000000 O\n0.500000 0.753303 0.000000 O\n0.000000 0.254346 0.500000 O\n0.500000 0.252347 0.500000 O\n0.000000 0.745654 0.500000 O\n0.500000 0.747653 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 3.836609039618035,
"density_atomic": 0.09810604781145595,
"volume": 652.3552974328118,
"volume_molar": 6.138399104175092,
"formula_full": "Sr1 Hf1 Mg30 O32",
"formula_reduced": "SrHfMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -407.20341318,
"energy_per_atom": -6.3625533309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.21941318,
"band_gap": 0.2663000000000011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9278216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.835000Z",
"spacegroup": 123
},
{
"id": "mp-1100912",
"created_at": "2022-09-04T14:45:41.965674Z",
"structure_string": "V1 Mo1 O5\n1.0\n3.534312 0.001824 -1.455763\n-0.006257 4.879542 0.028522\n0.405204 0.040603 6.035872\nV Mo O\n1 1 5\ndirect\n0.149672 0.123548 0.301165 V\n0.847851 0.872883 0.693741 Mo\n0.007013 0.008414 0.010869 O\n0.145493 0.453676 0.293361 O\n0.317258 0.980185 0.632519 O\n0.683367 0.037171 0.366009 O\n0.849346 0.524122 0.702335 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"V",
"Mo",
"O"
],
"chemical_system": "Mo-O-V",
"density": 3.521983696557019,
"density_atomic": 0.06543994740662877,
"volume": 106.9683011281108,
"volume_molar": 9.202545232165,
"formula_full": "V1 Mo1 O5",
"formula_reduced": "VMoO5",
"formula_anonymous": "ABC5",
"energy": -59.44231958,
"energy_per_atom": -8.49175994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.10531958,
"band_gap": 1.6027,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.304000Z",
"spacegroup": 8
},
{
"id": "mp-1226163",
"created_at": "2022-09-04T14:45:41.996643Z",
"structure_string": "La4 Ce2 Te8\n1.0\n-4.816777 4.816777 4.808335\n4.816777 -4.816777 4.808335\n4.816777 4.816777 -4.808335\nLa Ce Te\n4 2 8\ndirect\n0.000087 0.875000 0.625087 La\n0.249913 0.375000 0.374913 La\n0.125000 0.750087 0.125087 La\n0.625000 0.999913 0.874913 La\n0.500000 0.500000 0.000000 Ce\n0.750000 0.250000 0.500000 Ce\n0.028428 0.278782 0.901423 Te\n0.377359 0.127005 0.098577 Te\n0.221572 0.622995 0.750354 Te\n0.872641 0.471218 0.249646 Te\n0.377005 0.127359 0.598577 Te\n0.528782 0.778428 0.401423 Te\n0.721218 0.622641 0.749646 Te\n0.872995 0.971572 0.250354 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Ce",
"Te"
],
"chemical_system": "Ce-La-Te",
"density": 6.9089532989487505,
"density_atomic": 0.03137330313762076,
"volume": 446.23927351825887,
"volume_molar": 19.195112269764966,
"formula_full": "La4 Ce2 Te8",
"formula_reduced": "La2CeTe4",
"formula_anonymous": "AB2C4",
"energy": -81.66497786000001,
"energy_per_atom": -5.833212704285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.28897786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7802073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.552000Z",
"spacegroup": 122
},
{
"id": "mp-1016254",
"created_at": "2022-09-04T14:45:42.026816Z",
"structure_string": "Ce1 Mg3\n1.0\n3.132934 0.000000 0.000000\n0.000000 5.312911 0.000000\n0.000000 0.000000 6.225466\nCe Mg\n1 3\ndirect\n0.500000 0.000000 0.154942 Ce\n0.000000 0.000000 0.652857 Mg\n0.000000 0.500000 0.360754 Mg\n0.500000 0.500000 0.831448 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.4137856710055314,
"density_atomic": 0.03860151403762057,
"volume": 103.62287852496273,
"volume_molar": 15.60078901084267,
"formula_full": "Ce1 Mg3",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
"energy": -10.39592676,
"energy_per_atom": -2.59898169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.39592676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3959547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.757000Z",
"spacegroup": 25
},
{
"id": "mp-542382",
"created_at": "2022-09-04T14:45:42.052618Z",
"structure_string": "Th12 Tl12\n1.0\n6.583650 0.000000 0.000000\n0.000000 10.023669 0.000000\n0.000000 0.000000 10.958246\nTh Tl\n12 12\ndirect\n0.000000 0.750000 0.609341 Th\n0.500000 0.250000 0.390659 Th\n0.000000 0.250000 0.390659 Th\n0.500000 0.750000 0.609341 Th\n0.750000 0.630697 0.314996 Th\n0.250000 0.369303 0.685004 Th\n0.750000 0.130697 0.685004 Th\n0.250000 0.869303 0.314996 Th\n0.750000 0.535499 0.885239 Th\n0.250000 0.464501 0.114761 Th\n0.750000 0.035499 0.114761 Th\n0.250000 0.964501 0.885239 Th\n0.000000 0.750000 0.077554 Tl\n0.500000 0.250000 0.922446 Tl\n0.000000 0.250000 0.922446 Tl\n0.500000 0.750000 0.077554 Tl\n0.750000 0.949400 0.406685 Tl\n0.250000 0.050600 0.593315 Tl\n0.750000 0.449400 0.593315 Tl\n0.250000 0.550600 0.406685 Tl\n0.750000 0.872307 0.851377 Tl\n0.250000 0.127693 0.148623 Tl\n0.750000 0.372307 0.148623 Tl\n0.250000 0.627693 0.851377 Tl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Th",
"Tl"
],
"chemical_system": "Th-Tl",
"density": 12.02546405062051,
"density_atomic": 0.03318766856057777,
"volume": 723.1601688498416,
"volume_molar": 18.14571803682964,
"formula_full": "Th12 Tl12",
"formula_reduced": "ThTl",
"formula_anonymous": "AB",
"energy": -121.03811488,
"energy_per_atom": -5.043254786666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.03811488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.168000Z",
"spacegroup": 57
},
{
"id": "mp-1174178",
"created_at": "2022-09-04T14:45:42.054013Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n-2.916875 0.000000 0.000000\n1.455471 6.410024 0.000000\n-0.133256 -1.885672 -9.725549\nLi Mn Co O\n6 2 2 10\ndirect\n0.116437 0.202465 0.308759 Li\n0.905641 0.813397 0.704407 Li\n0.513383 0.011219 0.507201 Li\n0.293753 0.581574 0.888992 Li\n0.678164 0.392623 0.084029 Li\n0.610191 0.206976 0.803756 Li\n0.991664 0.009759 0.995733 Mn\n0.808407 0.596501 0.402128 Mn\n0.397261 0.798223 0.196807 Co\n0.195654 0.379272 0.615587 Co\n0.519849 0.083216 0.133714 O\n0.348926 0.685426 0.528692 O\n0.959760 0.877269 0.338902 O\n0.755057 0.505522 0.739406 O\n0.129261 0.277373 0.957373 O\n0.671141 0.325340 0.449748 O\n0.447082 0.911971 0.871978 O\n0.057748 0.110464 0.643005 O\n0.828978 0.716994 0.060723 O\n0.271644 0.514416 0.269060 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.921044917670899,
"density_atomic": 0.10998625015467302,
"volume": 181.84091167645153,
"volume_molar": 5.4753578302115935,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.98586079,
"energy_per_atom": -6.5992930395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.50386079,
"band_gap": 0.6595,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.276000Z",
"spacegroup": 1
}
]
}