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=-energy_above_hull&page=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12180",
"results": [
{
"id": "mp-976358",
"created_at": "2022-09-04T14:48:15.796546Z",
"structure_string": "Nd3 Al1\n1.0\n4.904237 0.000000 0.000000\n0.000000 4.904237 0.000000\n0.000000 0.000000 4.904237\nNd Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Al"
],
"chemical_system": "Al-Nd",
"density": 6.471670158783045,
"density_atomic": 0.03391139399683657,
"volume": 117.95445508294765,
"volume_molar": 17.758458294465207,
"formula_full": "Nd3 Al1",
"formula_reduced": "Nd3Al",
"formula_anonymous": "AB3",
"energy": -18.70762305,
"energy_per_atom": -4.6769057625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.70762305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.766000Z",
"spacegroup": 221
},
{
"id": "mp-531656",
"created_at": "2022-09-04T14:48:15.774689Z",
"structure_string": "Ta32 Cu17 O96\n1.0\n7.572753 0.000000 0.000000\n0.000000 7.588662 0.000000\n0.000000 0.000000 30.513890\nCu O Ta\n17 96 32\ndirect\n0.000000 0.000000 0.124968 Cu\n0.000000 0.500000 0.125196 Cu\n0.000000 0.000000 0.375032 Cu\n0.000000 0.500000 0.374804 Cu\n0.000000 0.000000 0.624833 Cu\n0.000000 0.500000 0.624696 Cu\n0.000000 0.500000 0.750000 Cu\n0.000000 0.000000 0.875167 Cu\n0.000000 0.500000 0.875304 Cu\n0.500000 0.000000 0.000657 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.000000 0.499343 Cu\n0.500000 0.000000 0.750000 Cu\n0.500000 0.000000 0.124885 Cu\n0.500000 0.000000 0.375115 Cu\n0.500000 0.000000 0.623854 Cu\n0.500000 0.000000 0.876146 Cu\n0.000000 0.286977 0.047519 O\n0.000000 0.713023 0.047519 O\n0.000000 0.286840 0.202143 O\n0.000000 0.286840 0.297857 O\n0.000000 0.713160 0.297857 O\n0.000000 0.286977 0.452481 O\n0.000000 0.287603 0.548323 O\n0.000000 0.712397 0.548323 O\n0.000000 0.305080 0.705108 O\n0.000000 0.305080 0.794892 O\n0.000000 0.694920 0.705108 O\n0.000000 0.694920 0.794892 O\n0.188188 0.000000 0.078989 O\n0.188095 0.000000 0.329194 O\n0.188095 0.000000 0.170806 O\n0.188509 0.000000 0.579568 O\n0.182371 0.000000 0.672914 O\n0.188188 0.000000 0.421011 O\n0.182371 0.000000 0.827086 O\n0.188509 0.000000 0.920432 O\n0.188673 0.315888 0.124915 O\n0.188673 0.684112 0.124915 O\n0.188673 0.684112 0.375085 O\n0.188673 0.315888 0.375085 O\n0.188309 0.312903 0.625841 O\n0.188309 0.687097 0.625841 O\n0.188309 0.312903 0.874159 O\n0.188309 0.687097 0.874159 O\n0.304078 0.500000 0.197993 O\n0.304560 0.500000 0.448358 O\n0.305922 0.500000 0.698464 O\n0.303724 0.500000 0.947039 O\n0.304560 0.500000 0.051642 O\n0.304078 0.500000 0.302007 O\n0.303724 0.500000 0.552961 O\n0.305922 0.500000 0.801536 O\n0.309891 0.183475 0.999786 O\n0.310679 0.183130 0.250000 O\n0.309891 0.816525 0.999786 O\n0.309891 0.183475 0.500214 O\n0.310679 0.816870 0.250000 O\n0.309702 0.184963 0.750000 O\n0.309891 0.816525 0.500214 O\n0.309702 0.815037 0.750000 O\n0.500000 0.811469 0.329572 O\n0.500000 0.188531 0.170428 O\n0.500000 0.811699 0.079146 O\n0.500000 0.188301 0.420854 O\n0.500000 0.811363 0.829418 O\n0.500000 0.188637 0.670582 O\n0.500000 0.809824 0.579454 O\n0.500000 0.190176 0.920546 O\n0.500000 0.188301 0.079146 O\n0.500000 0.188531 0.329572 O\n0.500000 0.190176 0.579454 O\n0.500000 0.188637 0.829418 O\n0.500000 0.811699 0.420854 O\n0.500000 0.811469 0.170428 O\n0.500000 0.809824 0.920546 O\n0.500000 0.811363 0.670582 O\n0.690109 0.183475 0.999786 O\n0.690109 0.816525 0.999786 O\n0.689322 0.183130 0.250000 O\n0.690109 0.183475 0.500214 O\n0.689322 0.816870 0.250000 O\n0.690109 0.816525 0.500214 O\n0.690298 0.184963 0.750000 O\n0.690298 0.815037 0.750000 O\n0.695440 0.500000 0.051642 O\n0.695922 0.500000 0.302007 O\n0.694078 0.500000 0.801536 O\n0.696276 0.500000 0.552961 O\n0.695922 0.500000 0.197993 O\n0.695440 0.500000 0.448358 O\n0.694078 0.500000 0.698464 O\n0.696276 0.500000 0.947039 O\n0.811327 0.315888 0.124915 O\n0.811327 0.684112 0.124915 O\n0.811327 0.315888 0.375085 O\n0.811690 0.312903 0.625841 O\n0.811327 0.684112 0.375085 O\n0.811690 0.687097 0.625841 O\n0.811690 0.312903 0.874159 O\n0.811690 0.687097 0.874159 O\n0.811812 0.000000 0.078989 O\n0.811905 0.000000 0.170806 O\n0.811905 0.000000 0.329194 O\n0.811491 0.000000 0.579568 O\n0.817629 0.000000 0.672914 O\n0.817629 0.000000 0.827086 O\n0.811812 0.000000 0.421011 O\n0.811491 0.000000 0.920432 O\n0.000000 0.713160 0.202143 O\n0.000000 0.713023 0.452481 O\n0.000000 0.287603 0.951677 O\n0.000000 0.712397 0.951677 O\n0.247803 0.745369 0.188477 Ta\n0.246966 0.744420 0.437811 Ta\n0.251255 0.746152 0.687573 Ta\n0.248227 0.746061 0.939055 Ta\n0.246966 0.744420 0.062189 Ta\n0.247803 0.254631 0.188477 Ta\n0.247803 0.745369 0.311523 Ta\n0.246966 0.255580 0.437811 Ta\n0.248227 0.746061 0.560945 Ta\n0.251255 0.253848 0.687573 Ta\n0.248227 0.253939 0.939055 Ta\n0.251255 0.746152 0.812427 Ta\n0.246966 0.255580 0.062189 Ta\n0.247803 0.254631 0.311523 Ta\n0.248227 0.253939 0.560945 Ta\n0.251255 0.253848 0.812427 Ta\n0.752197 0.745369 0.188477 Ta\n0.753034 0.744420 0.437811 Ta\n0.748745 0.746152 0.687573 Ta\n0.751773 0.746061 0.939055 Ta\n0.752197 0.254631 0.188477 Ta\n0.753034 0.744420 0.062189 Ta\n0.753034 0.255580 0.437811 Ta\n0.748745 0.253848 0.687573 Ta\n0.752197 0.745369 0.311523 Ta\n0.751773 0.746061 0.560945 Ta\n0.748745 0.746152 0.812427 Ta\n0.751773 0.253939 0.939055 Ta\n0.753034 0.255580 0.062189 Ta\n0.752197 0.254631 0.311523 Ta\n0.751773 0.253939 0.560945 Ta\n0.748745 0.253848 0.812427 Ta\n",
"nsites": 145,
"nelements": 3,
"elements": [
"Cu",
"O",
"Ta"
],
"chemical_system": "Cu-O-Ta",
"density": 7.960689024677046,
"density_atomic": 0.08268970156212356,
"volume": 1753.543636761872,
"volume_molar": 7.2828183512981415,
"formula_full": "Ta32 Cu17 O96",
"formula_reduced": "Ta32Cu17O96",
"formula_anonymous": "A17B32C96",
"energy": -1324.07530367,
"energy_per_atom": -9.131553818413794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1258.12330367,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2803717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.875000Z",
"spacegroup": 47
},
{
"id": "mp-556062",
"created_at": "2022-09-04T14:48:15.777732Z",
"structure_string": "Na2 Nb8 Tl6 P4 O34\n1.0\n5.047113 -10.836757 0.000000\n5.047113 10.836757 0.000000\n0.000000 0.000000 7.491019\nNa Nb Tl P O\n2 8 6 4 34\ndirect\n0.632099 0.632099 0.000000 Na\n0.632099 0.632099 0.500000 Na\n0.038475 0.345789 0.499351 Nb\n0.146538 0.673020 0.750000 Nb\n0.038475 0.345789 0.000649 Nb\n0.001009 0.001009 0.500000 Nb\n0.345789 0.038475 0.999351 Nb\n0.001009 0.001009 0.000000 Nb\n0.345789 0.038475 0.500649 Nb\n0.673020 0.146538 0.250000 Nb\n0.965733 0.687800 0.250000 Tl\n0.317945 0.713819 0.250000 Tl\n0.713819 0.317945 0.750000 Tl\n0.310529 0.366773 0.250000 Tl\n0.366773 0.310529 0.750000 Tl\n0.687800 0.965733 0.750000 Tl\n0.581207 0.351328 0.250000 P\n0.862001 0.686745 0.750000 P\n0.351328 0.581207 0.750000 P\n0.686745 0.862001 0.250000 P\n0.416767 0.116625 0.750000 O\n0.513179 0.653915 0.750000 O\n0.776786 0.899479 0.423761 O\n0.190352 0.060163 0.958776 O\n0.529532 0.073925 0.062538 O\n0.190352 0.060163 0.541224 O\n0.944564 0.000551 0.750000 O\n0.485339 0.272586 0.079683 O\n0.529532 0.073925 0.437462 O\n0.776786 0.899479 0.076239 O\n0.991957 0.285787 0.750000 O\n0.116625 0.416767 0.250000 O\n0.073925 0.529532 0.937462 O\n0.840929 0.235981 0.068415 O\n0.000551 0.944564 0.250000 O\n0.272586 0.485339 0.579683 O\n0.550425 0.700528 0.250000 O\n0.060163 0.190352 0.458776 O\n0.899479 0.776786 0.576239 O\n0.899479 0.776786 0.923761 O\n0.639409 0.957443 0.250000 O\n0.335909 0.703600 0.750000 O\n0.700528 0.550425 0.750000 O\n0.285787 0.991957 0.250000 O\n0.235981 0.840929 0.931585 O\n0.060163 0.190352 0.041224 O\n0.653915 0.513179 0.250000 O\n0.485339 0.272586 0.420317 O\n0.235981 0.840929 0.568415 O\n0.840929 0.235981 0.431585 O\n0.073925 0.529532 0.562538 O\n0.957443 0.639409 0.750000 O\n0.272586 0.485339 0.920317 O\n0.703600 0.335909 0.250000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Nb",
"Tl",
"P",
"O"
],
"chemical_system": "Na-Nb-O-P-Tl",
"density": 5.437785456985239,
"density_atomic": 0.06589925460819912,
"volume": 819.4326373045404,
"volume_molar": 9.13840497256661,
"formula_full": "Na2 Nb8 Tl6 P4 O34",
"formula_reduced": "NaNb4Tl3P2O17",
"formula_anonymous": "AB2C3D4E17",
"energy": -431.41446215,
"energy_per_atom": -7.989156706481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.05646215,
"band_gap": 2.4915000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:03.208000Z",
"spacegroup": 40
},
{
"id": "mp-1181679",
"created_at": "2022-09-04T14:48:15.779222Z",
"structure_string": "Ga8 Si8 C32 N8\n1.0\n4.885909 8.737860 0.000000\n-4.885909 8.737860 0.000000\n0.000000 6.049562 15.563236\nGa Si C N\n8 8 32 8\ndirect\n0.910367 0.270426 0.716402 Ga\n0.729574 0.089633 0.783598 Ga\n0.089633 0.729574 0.283598 Ga\n0.270426 0.910367 0.216402 Ga\n0.034351 0.975057 0.831551 Ga\n0.024943 0.965649 0.668449 Ga\n0.965649 0.024943 0.168449 Ga\n0.975057 0.034351 0.331551 Ga\n0.719582 0.286819 0.915030 Si\n0.713181 0.280418 0.584970 Si\n0.280418 0.713181 0.084970 Si\n0.286819 0.719582 0.415030 Si\n0.292852 0.044887 0.634670 Si\n0.955113 0.707148 0.865330 Si\n0.707148 0.955113 0.365330 Si\n0.044887 0.292852 0.134670 Si\n0.861802 0.476165 0.723203 C\n0.523835 0.138198 0.776797 C\n0.138198 0.523835 0.276797 C\n0.476165 0.861802 0.223203 C\n0.162902 0.839671 0.914496 C\n0.160329 0.837098 0.585504 C\n0.837098 0.160329 0.085504 C\n0.839671 0.162902 0.414496 C\n0.740801 0.259931 0.030680 C\n0.740069 0.259199 0.469320 C\n0.259199 0.740069 0.969320 C\n0.259931 0.740801 0.530680 C\n0.593929 0.406547 0.026752 C\n0.593453 0.406071 0.473248 C\n0.406071 0.593453 0.973248 C\n0.406547 0.593929 0.526752 C\n0.544032 0.458705 0.941605 C\n0.541295 0.455968 0.558395 C\n0.455968 0.541295 0.058395 C\n0.458705 0.544032 0.441605 C\n0.369012 0.171535 0.660562 C\n0.828465 0.630988 0.839438 C\n0.630988 0.828465 0.339438 C\n0.171535 0.369012 0.160562 C\n0.437037 0.009704 0.700292 C\n0.990296 0.562963 0.799708 C\n0.562963 0.990296 0.299708 C\n0.009704 0.437037 0.200292 C\n0.461565 0.120229 0.725838 C\n0.879771 0.538435 0.774162 C\n0.538435 0.879771 0.274162 C\n0.120229 0.461565 0.225838 C\n0.816227 0.174829 0.838482 N\n0.825171 0.183773 0.661518 N\n0.183773 0.825171 0.161518 N\n0.174829 0.816227 0.338482 N\n0.110203 0.067538 0.712539 N\n0.932462 0.889797 0.787461 N\n0.889797 0.932462 0.287461 N\n0.067538 0.110203 0.212539 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ga",
"Si",
"C",
"N"
],
"chemical_system": "C-Ga-N-Si",
"density": 1.598060087189967,
"density_atomic": 0.04214127509367771,
"volume": 1328.8634450551178,
"volume_molar": 14.290361994536513,
"formula_full": "Ga8 Si8 C32 N8",
"formula_reduced": "GaSiC4N",
"formula_anonymous": "ABCD4",
"energy": -372.40301077,
"energy_per_atom": -6.65005376375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.51501077,
"band_gap": 0.002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8956139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.594000Z",
"spacegroup": 15
},
{
"id": "mp-778229",
"created_at": "2022-09-04T14:48:15.780815Z",
"structure_string": "Li9 Cr3 W7 O28\n1.0\n6.030179 -5.990502 0.000000\n6.030179 5.990502 0.000000\n0.079093 0.000000 8.499584\nLi Cr W O\n9 3 7 28\ndirect\n0.907488 0.348848 0.644548 Li\n0.907488 0.644548 0.348848 Li\n0.644548 0.348848 0.907488 Li\n0.644548 0.907488 0.348848 Li\n0.358536 0.093297 0.358536 Li\n0.358536 0.358536 0.093297 Li\n0.348848 0.644548 0.907488 Li\n0.348848 0.907488 0.644548 Li\n0.093297 0.358536 0.358536 Li\n0.625502 0.105856 0.625502 Cr\n0.625502 0.625502 0.105856 Cr\n0.105856 0.625502 0.625502 Cr\n0.648166 0.361568 0.361568 W\n0.642604 0.642604 0.642604 W\n0.361568 0.361568 0.648166 W\n0.361568 0.648166 0.361568 W\n0.998260 0.998260 0.499060 W\n0.998260 0.499060 0.998260 W\n0.499060 0.998260 0.998260 W\n0.859173 0.384296 0.384296 O\n0.856905 0.619702 0.619702 O\n0.866318 0.117526 0.622359 O\n0.866318 0.622359 0.117526 O\n0.879761 0.373479 0.879761 O\n0.879761 0.879761 0.373479 O\n0.622359 0.117526 0.866318 O\n0.622359 0.866318 0.117526 O\n0.618031 0.386077 0.618031 O\n0.618031 0.618031 0.386077 O\n0.619273 0.136038 0.392690 O\n0.619273 0.392690 0.136038 O\n0.619702 0.619702 0.856905 O\n0.619702 0.856905 0.619702 O\n0.392690 0.136038 0.619273 O\n0.392690 0.619273 0.136038 O\n0.384296 0.384296 0.859173 O\n0.384296 0.859173 0.384296 O\n0.399962 0.399962 0.399962 O\n0.386077 0.618031 0.618031 O\n0.385031 0.124452 0.124452 O\n0.373479 0.879761 0.879761 O\n0.124452 0.124452 0.385031 O\n0.124452 0.385031 0.124452 O\n0.117526 0.622359 0.866318 O\n0.117526 0.866318 0.622359 O\n0.136038 0.392690 0.619273 O\n0.136038 0.619273 0.392690 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Li",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-W",
"density": 5.2820379605990775,
"density_atomic": 0.0765379402479535,
"volume": 614.0745341165187,
"volume_molar": 7.868177194853399,
"formula_full": "Li9 Cr3 W7 O28",
"formula_reduced": "Li9Cr3(WO4)7",
"formula_anonymous": "A3B7C9D28",
"energy": -379.61378204,
"energy_per_atom": -8.076888979574468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.31478204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.021957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.460000Z",
"spacegroup": 160
},
{
"id": "mp-1519070",
"created_at": "2022-09-04T14:48:15.811833Z",
"structure_string": "Na1 Sr1 Co1 Bi1 O6\n1.0\n0.000000 -4.072659 -4.072659\n4.072659 0.000000 -4.072659\n4.072659 -4.072659 0.000000\nNa Sr Co Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Co\n-0.000000 -0.000000 -0.000000 Bi\n0.738472 0.261528 0.261528 O\n0.261528 0.738472 0.738472 O\n0.738472 0.261528 0.738472 O\n0.261528 0.738472 0.261528 O\n0.738472 0.738472 0.261528 O\n0.261528 0.261528 0.738472 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-Na-O-Sr",
"density": 5.832292039300185,
"density_atomic": 0.07401774650951297,
"volume": 135.10273510846176,
"volume_molar": 8.136076878841505,
"formula_full": "Na1 Sr1 Co1 Bi1 O6",
"formula_reduced": "NaSrCoBiO6",
"formula_anonymous": "ABCDE6",
"energy": -59.66073228,
"energy_per_atom": -5.966073228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.90073228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9501375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.277000Z",
"spacegroup": 216
},
{
"id": "mp-1220508",
"created_at": "2022-09-04T14:48:15.813080Z",
"structure_string": "Nd4 Mn2 Rh2 O12\n1.0\n5.858981 0.000000 0.000000\n0.000000 5.559765 0.000000\n0.000000 5.359412 7.638198\nNd Mn Rh O\n4 2 2 12\ndirect\n0.568001 0.730045 0.750403 Nd\n0.068001 0.269955 0.749597 Nd\n0.431999 0.269955 0.249597 Nd\n0.931999 0.730045 0.250403 Nd\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.966704 0.859175 0.743854 O\n0.466704 0.140825 0.756146 O\n0.033296 0.140825 0.256146 O\n0.533296 0.859175 0.243854 O\n0.800374 0.247599 0.947608 O\n0.300374 0.752401 0.552392 O\n0.199798 0.356786 0.450314 O\n0.699798 0.643214 0.049686 O\n0.199626 0.752401 0.052392 O\n0.699626 0.247599 0.447608 O\n0.800202 0.643214 0.549686 O\n0.300202 0.356786 0.950314 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Mn",
"Rh",
"O"
],
"chemical_system": "Mn-Nd-O-Rh",
"density": 7.238830977598218,
"density_atomic": 0.08038232407387022,
"volume": 248.81091994329853,
"volume_molar": 7.491871912618175,
"formula_full": "Nd4 Mn2 Rh2 O12",
"formula_reduced": "Nd2MnRhO6",
"formula_anonymous": "ABC2D6",
"energy": -165.74854230000005,
"energy_per_atom": -8.287427115000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.1685423,
"band_gap": 0.4194000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.122000Z",
"spacegroup": 14
},
{
"id": "mp-1193335",
"created_at": "2022-09-04T14:48:15.823870Z",
"structure_string": "Nd4 Ga24 Pd2\n1.0\n6.116604 0.000000 0.000000\n0.000000 6.116604 0.000000\n0.000000 0.000000 15.684534\nNd Ga Pd\n4 24 2\ndirect\n0.750000 0.250000 0.248227 Nd\n0.250000 0.750000 0.248227 Nd\n0.250000 0.750000 0.751773 Nd\n0.750000 0.250000 0.751773 Nd\n0.250000 0.250000 0.185695 Ga\n0.750000 0.750000 0.185695 Ga\n0.750000 0.750000 0.814305 Ga\n0.250000 0.250000 0.814305 Ga\n0.250000 0.250000 0.342249 Ga\n0.750000 0.750000 0.342249 Ga\n0.750000 0.750000 0.657751 Ga\n0.250000 0.250000 0.657751 Ga\n0.500496 0.000496 0.911939 Ga\n0.000496 0.999504 0.911939 Ga\n0.499504 0.500496 0.911939 Ga\n0.999504 0.499504 0.911939 Ga\n0.499504 0.999504 0.088061 Ga\n0.999504 0.000496 0.088061 Ga\n0.500496 0.499504 0.088061 Ga\n0.000496 0.500496 0.088061 Ga\n0.574811 0.074811 0.428821 Ga\n0.074811 0.925189 0.428821 Ga\n0.425189 0.574811 0.428821 Ga\n0.925189 0.425189 0.428821 Ga\n0.425189 0.925189 0.571179 Ga\n0.925189 0.074811 0.571179 Ga\n0.574811 0.425189 0.571179 Ga\n0.074811 0.574811 0.571179 Ga\n0.750000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Pd"
],
"chemical_system": "Ga-Nd-Pd",
"density": 6.97026632077989,
"density_atomic": 0.0511244802606365,
"volume": 586.8030314842853,
"volume_molar": 11.779368179976926,
"formula_full": "Nd4 Ga24 Pd2",
"formula_reduced": "Nd2Ga12Pd",
"formula_anonymous": "AB2C12",
"energy": -114.70665866,
"energy_per_atom": -3.823555288666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.70665866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:10.221000Z",
"spacegroup": 125
},
{
"id": "mp-1238863",
"created_at": "2022-09-04T14:48:15.835268Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n6.476342 0.000000 0.000000\n-0.043244 7.664759 0.000000\n-1.155517 -1.876963 12.592182\nTi Cr Ag S\n4 4 4 16\ndirect\n0.851400 0.296672 0.708705 Ti\n0.148600 0.703328 0.291295 Ti\n0.763270 0.098600 0.000560 Ti\n0.236730 0.901400 0.999440 Ti\n0.634060 0.444730 0.283503 Cr\n0.365940 0.555270 0.716497 Cr\n0.633872 0.946913 0.293015 Cr\n0.366128 0.053087 0.706985 Cr\n0.886846 0.810307 0.692015 Ag\n0.113154 0.189693 0.307985 Ag\n0.746954 0.631701 0.999741 Ag\n0.253046 0.368299 0.000259 Ag\n0.866369 0.321721 0.887242 S\n0.133631 0.678279 0.112758 S\n0.912475 0.861750 0.896090 S\n0.087525 0.138250 0.103910 S\n0.754662 0.219618 0.358275 S\n0.245338 0.780382 0.641725 S\n0.808998 0.705966 0.345803 S\n0.191002 0.294034 0.654197 S\n0.669467 0.050788 0.628379 S\n0.330533 0.949212 0.371621 S\n0.674939 0.527470 0.648874 S\n0.325061 0.472530 0.351126 S\n0.579170 0.934273 0.111835 S\n0.420830 0.065727 0.888165 S\n0.630915 0.384897 0.110143 S\n0.369085 0.615103 0.889857 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 3.5703258147289683,
"density_atomic": 0.04479491949926343,
"volume": 625.070885560145,
"volume_molar": 13.44380306364659,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -173.41968664,
"energy_per_atom": -6.193560237142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.37168664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0017245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.346000Z",
"spacegroup": 2
},
{
"id": "mp-707392",
"created_at": "2022-09-04T14:48:15.838481Z",
"structure_string": "Mg3 B2 P2 H18 O20\n1.0\n6.364843 0.000000 0.000000\n1.832356 6.098395 0.000000\n0.830462 0.820482 9.839264\nMg B P H O\n3 2 2 18 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.683094 0.657814 0.667926 Mg\n0.316906 0.342186 0.332074 Mg\n0.772807 0.121164 0.712086 B\n0.227193 0.878836 0.287914 B\n0.142999 0.756631 0.721521 P\n0.857001 0.243369 0.278479 P\n0.297382 0.694409 0.123233 H\n0.702618 0.305591 0.876767 H\n0.504402 0.910265 0.365926 H\n0.495598 0.089735 0.634074 H\n0.310234 0.682050 0.462084 H\n0.689766 0.317950 0.537916 H\n0.130747 0.349557 0.852301 H\n0.869253 0.650443 0.147699 H\n0.331817 0.138183 0.862408 H\n0.668183 0.861817 0.137592 H\n0.318608 0.344166 0.054819 H\n0.681392 0.655834 0.945181 H\n0.445113 0.661591 0.892721 H\n0.554887 0.338409 0.107279 H\n0.156959 0.159494 0.566692 H\n0.843041 0.840506 0.433308 H\n0.168924 0.389847 0.600140 H\n0.831076 0.610153 0.399860 H\n0.184418 0.772631 0.871386 O\n0.815582 0.227369 0.128614 O\n0.018148 0.582056 0.712406 O\n0.981852 0.417944 0.287594 O\n0.356038 0.708504 0.631440 O\n0.643962 0.291496 0.368560 O\n0.997513 0.988844 0.662791 O\n0.002487 0.011156 0.337209 O\n0.775991 0.151030 0.857666 O\n0.224009 0.848970 0.142334 O\n0.613048 0.997568 0.691410 O\n0.386952 0.002432 0.308590 O\n0.723230 0.333171 0.632360 O\n0.276770 0.666829 0.367640 O\n0.205750 0.223932 0.916159 O\n0.794250 0.776068 0.083841 O\n0.610049 0.597090 0.878817 O\n0.389951 0.402910 0.121183 O\n0.754149 0.734988 0.455848 O\n0.245851 0.265012 0.544152 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Mg-O-P",
"density": 2.150556765934608,
"density_atomic": 0.11782749756974571,
"volume": 381.91424691306133,
"volume_molar": 5.110980784799668,
"formula_full": "Mg3 B2 P2 H18 O20",
"formula_reduced": "Mg3B2P2(H9O10)2",
"formula_anonymous": "A2B2C3D18E20",
"energy": -277.51538606,
"energy_per_atom": -6.167008579111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.77538606,
"band_gap": 5.0287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.613000Z",
"spacegroup": 2
},
{
"id": "mp-641595",
"created_at": "2022-09-04T14:48:15.844743Z",
"structure_string": "Fe21 W2 C6\n1.0\n6.415245 -0.000559 3.703601\n2.138001 6.047342 3.703406\n-0.000172 -0.000360 7.407499\nFe W C\n21 2 6\ndirect\n0.616393 0.616354 0.150933 Fe\n0.383664 0.383678 0.383633 Fe\n0.661725 0.999974 0.338283 Fe\n0.999962 0.999995 0.338284 Fe\n0.338298 0.999982 0.661714 Fe\n0.338312 0.000002 0.999947 Fe\n0.999999 0.338294 0.000004 Fe\n0.661727 0.000005 0.000015 Fe\n0.000010 0.338235 0.661723 Fe\n0.338292 0.661753 0.999939 Fe\n0.616355 0.150966 0.616381 Fe\n0.999984 0.661725 0.000009 Fe\n0.616364 0.616305 0.616371 Fe\n0.150916 0.616335 0.616418 Fe\n0.000013 0.000013 0.999990 Fe\n0.000019 0.000004 0.661738 Fe\n0.383692 0.848995 0.383632 Fe\n0.849031 0.383686 0.383628 Fe\n0.661722 0.338240 0.000005 Fe\n0.999935 0.661763 0.338279 Fe\n0.383648 0.383663 0.849036 Fe\n0.249964 0.250031 0.249967 W\n0.749981 0.749980 0.750051 W\n0.280280 0.719721 0.280286 C\n0.280282 0.280213 0.719739 C\n0.280261 0.719788 0.719732 C\n0.719721 0.280250 0.280283 C\n0.719741 0.719768 0.280263 C\n0.719711 0.280280 0.719717 C\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Fe",
"W",
"C"
],
"chemical_system": "C-Fe-W",
"density": 9.316841670041041,
"density_atomic": 0.10090688532086253,
"volume": 287.393669002726,
"volume_molar": 5.968017683680223,
"formula_full": "Fe21 W2 C6",
"formula_reduced": "Fe21(WC3)2",
"formula_anonymous": "A2B6C21",
"energy": -258.20900965,
"energy_per_atom": -8.903758953448275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.20900965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.2319117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.840000Z",
"spacegroup": 225
},
{
"id": "mp-674176",
"created_at": "2022-09-04T14:48:15.844582Z",
"structure_string": "Li8 Pb4 O12\n1.0\n4.830923 3.838951 0.000000\n-4.830923 3.838951 0.000000\n0.000000 0.513455 7.080670\nLi Pb O\n8 4 12\ndirect\n0.835630 0.729758 0.998642 Li\n0.270242 0.164370 0.501358 Li\n0.000000 0.500000 0.500000 Li\n0.070435 0.929565 0.250000 Li\n0.500000 0.000000 0.000000 Li\n0.729758 0.835630 0.498642 Li\n0.164370 0.270242 0.001358 Li\n0.929565 0.070435 0.750000 Li\n0.607713 0.392287 0.750000 Pb\n0.249670 0.750330 0.750000 Pb\n0.750330 0.249670 0.250000 Pb\n0.392287 0.607713 0.250000 Pb\n0.284557 0.096239 0.795504 O\n0.903761 0.715443 0.704496 O\n0.536494 0.696768 0.893992 O\n0.303232 0.463506 0.606008 O\n0.851292 0.270919 0.930529 O\n0.729081 0.148708 0.569471 O\n0.270919 0.851292 0.430529 O\n0.148708 0.729081 0.069471 O\n0.696768 0.536494 0.393992 O\n0.463506 0.303232 0.106008 O\n0.096239 0.284557 0.295504 O\n0.715443 0.903761 0.204496 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Pb",
"O"
],
"chemical_system": "Li-O-Pb",
"density": 6.8052454917095755,
"density_atomic": 0.09138274671624229,
"volume": 262.63163302065925,
"volume_molar": 6.5900194253294755,
"formula_full": "Li8 Pb4 O12",
"formula_reduced": "Li2PbO3",
"formula_anonymous": "AB2C3",
"energy": -127.18141301999998,
"energy_per_atom": -5.299225542499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.93741302,
"band_gap": 0.2200000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.284000Z",
"spacegroup": 15
}
]
}