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=band_gap&page=68",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=66",
"results": [
{
"id": "mp-1246650",
"created_at": "2022-09-04T14:48:30.549290Z",
"structure_string": "Mn24 Se16 N16\n1.0\n16.757784 0.000000 0.000000\n0.000000 16.121607 0.000000\n0.000000 0.000000 3.389373\nMn Se N\n24 16 16\ndirect\n0.066200 0.019683 0.030512 Mn\n0.933800 0.980317 0.530512 Mn\n0.433800 0.519683 0.530512 Mn\n0.566200 0.480317 0.030512 Mn\n0.013213 0.556670 0.530377 Mn\n0.986787 0.443330 0.030377 Mn\n0.486787 0.056670 0.030377 Mn\n0.513213 0.943330 0.530377 Mn\n0.143553 0.425441 0.030471 Mn\n0.856447 0.574559 0.530471 Mn\n0.356447 0.925441 0.530471 Mn\n0.643553 0.074559 0.030471 Mn\n0.101006 0.875494 0.530488 Mn\n0.898994 0.124506 0.030488 Mn\n0.398994 0.375494 0.030488 Mn\n0.601006 0.624506 0.530488 Mn\n0.737263 0.534231 0.030513 Mn\n0.262737 0.465769 0.530513 Mn\n0.762737 0.034231 0.530513 Mn\n0.237263 0.965769 0.030513 Mn\n0.378990 0.129518 0.530449 Mn\n0.621010 0.870482 0.030449 Mn\n0.121010 0.629518 0.030449 Mn\n0.878990 0.370482 0.530449 Mn\n0.762662 0.930583 0.030493 Se\n0.237338 0.069417 0.530493 Se\n0.737338 0.430583 0.530493 Se\n0.262662 0.569417 0.030493 Se\n0.981548 0.663149 0.030310 Se\n0.018452 0.336851 0.530310 Se\n0.518452 0.163149 0.530310 Se\n0.481548 0.836851 0.030310 Se\n0.042782 0.166081 0.030596 Se\n0.957218 0.833919 0.530596 Se\n0.457218 0.666081 0.530596 Se\n0.542782 0.333919 0.030596 Se\n0.840372 0.270154 0.030507 Se\n0.159628 0.729846 0.530507 Se\n0.659628 0.770154 0.530507 Se\n0.340372 0.229846 0.030507 Se\n0.144831 0.914708 0.030500 N\n0.855169 0.085292 0.530500 N\n0.355169 0.414708 0.530500 N\n0.644831 0.585292 0.030500 N\n0.181837 0.398077 0.530475 N\n0.818163 0.601923 0.030475 N\n0.318163 0.898077 0.030475 N\n0.681837 0.101923 0.530475 N\n0.449713 0.481219 0.030552 N\n0.550287 0.518781 0.530552 N\n0.050287 0.981219 0.530552 N\n0.949713 0.018781 0.030552 N\n0.427577 0.018951 0.530359 N\n0.572423 0.981049 0.030359 N\n0.072423 0.518951 0.030359 N\n0.927577 0.481049 0.530359 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Se",
"N"
],
"chemical_system": "Mn-N-Se",
"density": 5.088495891274883,
"density_atomic": 0.061156657785692355,
"volume": 915.6811707441154,
"volume_molar": 9.847073038397602,
"formula_full": "Mn24 Se16 N16",
"formula_reduced": "Mn3(SeN)2",
"formula_anonymous": "A2B2C3",
"energy": -430.27435809,
"energy_per_atom": -7.683470680178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.94635809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.2738986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.968000Z",
"spacegroup": 62
},
{
"id": "mp-543091",
"created_at": "2022-09-04T14:48:30.308070Z",
"structure_string": "Li32 Co6 O24\n1.0\n6.537811 0.000000 0.000000\n-0.135727 6.544774 0.000000\n-0.002902 -0.027924 14.028579\nLi Co O\n32 6 24\ndirect\n0.464384 0.029029 0.588167 Li\n0.045714 0.037215 0.259143 Li\n0.044128 0.038784 0.915058 Li\n0.728908 0.221868 0.228676 Li\n0.768749 0.229035 0.567284 Li\n0.778690 0.273032 0.061898 Li\n0.729296 0.225030 0.895908 Li\n0.748221 0.250138 0.395642 Li\n0.748122 0.250675 0.730989 Li\n0.462465 0.455332 0.246011 Li\n0.473572 0.475869 0.583416 Li\n0.463162 0.453387 0.910892 Li\n0.025085 0.476949 0.239060 Li\n0.030535 0.467377 0.581167 Li\n0.022229 0.473840 0.925176 Li\n0.966836 0.527342 0.751625 Li\n0.544721 0.535748 0.076716 Li\n0.538264 0.531738 0.745941 Li\n0.965648 0.534264 0.410111 Li\n0.536278 0.538073 0.416940 Li\n0.246654 0.742690 0.437744 Li\n0.226262 0.722505 0.104022 Li\n0.275872 0.772779 0.270983 Li\n0.227390 0.768680 0.601309 Li\n0.252299 0.744039 0.769887 Li\n0.275413 0.771853 0.937225 Li\n0.964454 0.956057 0.089210 Li\n0.971698 0.967699 0.433804 Li\n0.521554 0.979651 0.082252 Li\n0.523180 0.967950 0.409726 Li\n0.972838 0.974179 0.735744 Li\n0.524463 0.979040 0.763053 Li\n0.245468 0.254079 0.082761 Co\n0.249444 0.251530 0.749425 Co\n0.247712 0.253114 0.417303 Co\n0.743407 0.757382 0.248564 Co\n0.756161 0.757643 0.584337 Co\n0.745749 0.755355 0.917403 Co\n0.762481 0.999064 0.322348 O\n0.730006 0.007942 0.658814 O\n0.766229 0.999047 0.988976 O\n0.999248 0.235988 0.155691 O\n0.986994 0.265709 0.475029 O\n0.987068 0.253035 0.821584 O\n0.511834 0.264356 0.138434 O\n0.510169 0.253797 0.482352 O\n0.511687 0.264569 0.811589 O\n0.754741 0.484763 0.651694 O\n0.742675 0.490789 0.311502 O\n0.738946 0.493015 0.974291 O\n0.261883 0.499980 0.012552 O\n0.246877 0.514826 0.680074 O\n0.253833 0.507531 0.343473 O\n0.006639 0.727971 0.509444 O\n0.008935 0.763327 0.194467 O\n0.009151 0.753258 0.853040 O\n0.487514 0.752594 0.511477 O\n0.501677 0.735637 0.177852 O\n0.499619 0.734985 0.847938 O\n0.234896 0.988011 0.027944 O\n0.241055 0.989993 0.359822 O\n0.258661 0.983005 0.691707 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.654864941688811,
"density_atomic": 0.10328826716340697,
"volume": 600.2617887074534,
"volume_molar": 5.830420942654295,
"formula_full": "Li32 Co6 O24",
"formula_reduced": "Li16(CoO4)3",
"formula_anonymous": "A3B12C16",
"energy": -341.16319768999995,
"energy_per_atom": -5.502632220806451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.84719769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9992269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.519000Z",
"spacegroup": 1
},
{
"id": "mp-1187012",
"created_at": "2022-09-04T14:48:29.139860Z",
"structure_string": "Sm4 Mg2\n1.0\n1.866135 6.787604 0.000000\n-1.866135 6.787604 0.000000\n0.000000 2.049993 7.208508\nSm Mg\n4 2\ndirect\n0.847064 0.847064 0.571290 Sm\n0.152936 0.152936 0.428710 Sm\n0.836196 0.836196 0.087218 Sm\n0.163804 0.163804 0.912782 Sm\n0.496201 0.496201 0.763871 Mg\n0.503799 0.503799 0.236129 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 5.910999524769426,
"density_atomic": 0.032856122928472675,
"volume": 182.61436424078144,
"volume_molar": 18.328823437598274,
"formula_full": "Sm4 Mg2",
"formula_reduced": "Sm2Mg",
"formula_anonymous": "AB2",
"energy": -22.31135908,
"energy_per_atom": -3.7185598466666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.31135908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0357172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.099000Z",
"spacegroup": 12
},
{
"id": "mp-9235",
"created_at": "2022-09-04T14:48:30.340886Z",
"structure_string": "La2 Ni2 Sb2\n1.0\n2.217129 -3.840179 0.000000\n2.217129 3.840179 0.000000\n0.000000 0.000000 8.393758\nLa Ni Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Ni",
"Sb"
],
"chemical_system": "La-Ni-Sb",
"density": 7.42043227228116,
"density_atomic": 0.04197806153857567,
"volume": 142.93180247225828,
"volume_molar": 14.34592389280759,
"formula_full": "La2 Ni2 Sb2",
"formula_reduced": "LaNiSb",
"formula_anonymous": "ABC",
"energy": -35.36778207,
"energy_per_atom": -5.8946303449999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.98378207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024616,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:55.490000Z",
"spacegroup": 194
},
{
"id": "mp-1224620",
"created_at": "2022-09-04T14:48:28.469294Z",
"structure_string": "In4 Co12 C3\n1.0\n3.828392 0.000000 0.000000\n0.000000 3.828392 0.000000\n0.000000 0.000000 15.179937\nIn Co C\n4 12 3\ndirect\n0.000000 0.000000 0.877170 In\n0.000000 0.000000 0.122830 In\n0.000000 0.000000 0.374698 In\n0.000000 0.000000 0.625302 In\n0.500000 0.500000 0.880266 Co\n0.500000 0.500000 0.119734 Co\n0.500000 0.500000 0.373712 Co\n0.500000 0.500000 0.626288 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.250100 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.749900 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.250100 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.749900 Co\n0.500000 0.500000 0.243517 C\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.756483 C\n",
"nsites": 19,
"nelements": 3,
"elements": [
"In",
"Co",
"C"
],
"chemical_system": "C-Co-In",
"density": 8.974955305804007,
"density_atomic": 0.08539861586591316,
"volume": 222.48604157510528,
"volume_molar": 7.051801365792085,
"formula_full": "In4 Co12 C3",
"formula_reduced": "In4(Co4C)3",
"formula_anonymous": "A3B4C12",
"energy": -123.01608399,
"energy_per_atom": -6.474530736315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.01608399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2649437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.219000Z",
"spacegroup": 123
},
{
"id": "mp-17757",
"created_at": "2022-09-04T14:48:31.706827Z",
"structure_string": "Sr10 Ge6\n1.0\n-4.087334 4.087334 7.981189\n4.087334 -4.087334 7.981189\n4.087334 4.087334 -7.981189\nSr Ge\n10 6\ndirect\n0.037525 0.180893 0.500000 Sr\n0.537525 0.037525 0.856632 Sr\n0.180893 0.680893 0.143368 Sr\n0.462475 0.962475 0.143368 Sr\n0.680893 0.537525 0.500000 Sr\n0.962475 0.819107 0.500000 Sr\n0.319107 0.462475 0.500000 Sr\n0.819107 0.319107 0.856632 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.113726 0.613726 0.727453 Ge\n0.613726 0.886274 0.500000 Ge\n0.386274 0.113726 0.500000 Ge\n0.886274 0.386274 0.272547 Ge\n0.750000 0.750000 0.000000 Ge\n0.250000 0.250000 0.000000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Ge"
],
"chemical_system": "Ge-Sr",
"density": 4.084964912320663,
"density_atomic": 0.029999370397435936,
"volume": 533.3445265027138,
"volume_molar": 20.074223826093085,
"formula_full": "Sr10 Ge6",
"formula_reduced": "Sr5Ge3",
"formula_anonymous": "A3B5",
"energy": -53.47444474,
"energy_per_atom": -3.34215279625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.47444474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0940945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.180000Z",
"spacegroup": 140
},
{
"id": "mp-1351567",
"created_at": "2022-09-04T14:48:29.151320Z",
"structure_string": "Cu1 H44 C12 N8 Cl2 O10\n1.0\n-9.595281 0.000000 0.000000\n-0.513032 -9.605972 0.000000\n4.797736 2.326641 8.074682\nCu H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.965734 0.381724 0.245775 H\n0.034266 0.618276 0.754225 H\n0.137383 0.298841 0.088076 H\n0.862617 0.701159 0.911924 H\n0.682336 0.623256 0.257968 H\n0.317664 0.376744 0.742032 H\n0.803546 0.689028 0.312526 H\n0.196454 0.310972 0.687474 H\n0.769655 0.313686 0.056665 H\n0.230345 0.686314 0.943335 H\n0.806580 0.364905 0.897554 H\n0.193420 0.635095 0.102446 H\n0.321058 0.202999 0.409548 H\n0.678942 0.797001 0.590452 H\n0.225223 0.091591 0.499908 H\n0.774777 0.908409 0.500092 H\n0.366966 0.169334 0.094912 H\n0.633034 0.830666 0.905088 H\n0.328021 0.052407 0.986533 H\n0.671979 0.947593 0.013467 H\n0.494763 0.342196 0.894454 H\n0.505237 0.657804 0.105546 H\n0.547704 0.502964 0.828866 H\n0.452296 0.497036 0.171134 H\n0.627825 0.350417 0.413818 H\n0.372175 0.649583 0.586182 H\n0.623950 0.508055 0.556074 H\n0.376050 0.491945 0.443926 H\n0.986837 0.141235 0.362823 H\n0.013163 0.858765 0.637177 H\n0.836586 0.139055 0.303831 H\n0.163414 0.860945 0.696169 H\n0.701101 0.132869 0.786227 H\n0.298899 0.867131 0.213773 H\n0.909140 0.136555 0.639391 H\n0.090860 0.863445 0.360609 H\n0.824304 0.507455 0.634603 H\n0.175696 0.492545 0.365397 H\n0.979349 0.350451 0.552399 H\n0.020651 0.649549 0.447601 H\n0.500827 0.131358 0.704198 H\n0.499173 0.868642 0.295802 H\n0.560537 0.136587 0.498364 H\n0.439463 0.863413 0.501636 H\n0.574322 0.384195 0.790525 C\n0.425678 0.615805 0.209475 C\n0.650553 0.389056 0.515065 C\n0.349447 0.610944 0.484935 C\n0.858361 0.178167 0.405393 C\n0.141639 0.821833 0.594607 C\n0.780925 0.173993 0.681148 C\n0.219075 0.826007 0.318852 C\n0.851544 0.388751 0.593881 C\n0.148456 0.611249 0.406119 C\n0.581346 0.173690 0.600895 C\n0.418654 0.826310 0.399105 C\n0.746045 0.334124 0.736650 N\n0.253955 0.665876 0.263350 N\n0.540890 0.333787 0.656174 N\n0.459110 0.666213 0.343826 N\n0.824326 0.338411 0.454896 N\n0.175674 0.661589 0.545104 N\n0.753204 0.118391 0.543555 N\n0.246796 0.881609 0.456445 N\n0.548871 0.191981 0.178400 Cl\n0.451129 0.808019 0.821600 Cl\n0.054070 0.388061 0.136265 O\n0.945930 0.611939 0.863735 O\n0.799547 0.613754 0.226079 O\n0.200453 0.386246 0.773921 O\n0.850774 0.351849 0.969198 O\n0.149226 0.648151 0.030802 O\n0.220504 0.197266 0.510610 O\n0.779496 0.802734 0.489390 O\n0.293418 0.154837 0.051254 O\n0.706582 0.845163 0.948746 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.3274711640877244,
"density_atomic": 0.10345852521110674,
"volume": 744.2595942952191,
"volume_molar": 5.820826024449743,
"formula_full": "Cu1 H44 C12 N8 Cl2 O10",
"formula_reduced": "CuH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -268.91636795,
"energy_per_atom": -3.492420362987013,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.04636795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9796157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.768000Z",
"spacegroup": 2
},
{
"id": "mp-16486",
"created_at": "2022-09-04T14:48:30.397254Z",
"structure_string": "Ce1 Al8 Fe4\n1.0\n-4.378404 4.378404 2.511296\n4.378404 -4.378404 2.511296\n4.378404 4.378404 -2.511296\nCe Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.342766 0.000000 0.342766 Al\n0.000000 0.342766 0.342766 Al\n0.000000 0.657234 0.657234 Al\n0.657234 0.000000 0.657234 Al\n0.278259 0.500000 0.778259 Al\n0.500000 0.278259 0.778259 Al\n0.500000 0.721741 0.221741 Al\n0.721741 0.500000 0.221741 Al\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 0.000000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Fe"
],
"chemical_system": "Al-Ce-Fe",
"density": 4.9957337107744,
"density_atomic": 0.06750777469604394,
"volume": 192.57041220115676,
"volume_molar": 8.920662526819903,
"formula_full": "Ce1 Al8 Fe4",
"formula_reduced": "Ce(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -75.1448368,
"energy_per_atom": -5.780372061538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.1448368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.241134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.040000Z",
"spacegroup": 139
},
{
"id": "mp-865302",
"created_at": "2022-09-04T14:48:27.982620Z",
"structure_string": "Tm2 Cd1 In1\n1.0\n0.000000 3.707551 3.707551\n3.707551 0.000000 3.707551\n3.707551 3.707551 0.000000\nTm Cd In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Cd",
"In"
],
"chemical_system": "Cd-In-Tm",
"density": 9.206213132119597,
"density_atomic": 0.03924357776564894,
"volume": 101.92750579182201,
"volume_molar": 15.345544679851685,
"formula_full": "Tm2 Cd1 In1",
"formula_reduced": "Tm2CdIn",
"formula_anonymous": "ABC2",
"energy": -14.13343532,
"energy_per_atom": -3.53335883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.13343532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.662000Z",
"spacegroup": 225
},
{
"id": "mp-1221684",
"created_at": "2022-09-04T14:48:31.101571Z",
"structure_string": "Mn1 Cr4 Co1 S8\n1.0\n0.000000 5.001407 5.001407\n5.001407 0.000000 5.001407\n5.001407 5.001407 0.000000\nMn Cr Co S\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.628725 0.123758 0.123758 Cr\n0.123758 0.628725 0.123758 Cr\n0.123758 0.123758 0.628725 Cr\n0.123758 0.123758 0.123758 Cr\n0.750000 0.750000 0.750000 Co\n0.354584 0.881805 0.881805 S\n0.881805 0.354584 0.881805 S\n0.881805 0.881805 0.354584 S\n0.881805 0.881805 0.881805 S\n0.906308 0.364564 0.364564 S\n0.364564 0.906308 0.364564 S\n0.364564 0.364564 0.906308 S\n0.364564 0.364564 0.364564 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"S"
],
"chemical_system": "Co-Cr-Mn-S",
"density": 3.8384200753989903,
"density_atomic": 0.055952751394009376,
"volume": 250.21110939504078,
"volume_molar": 10.762903717804958,
"formula_full": "Mn1 Cr4 Co1 S8",
"formula_reduced": "MnCr4CoS8",
"formula_anonymous": "ABC4D8",
"energy": -101.20454938,
"energy_per_atom": -7.228896384285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.18054938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9990219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.502000Z",
"spacegroup": 216
},
{
"id": "mp-1105703",
"created_at": "2022-09-04T14:48:28.485568Z",
"structure_string": "Ce4 Si10 Ir6\n1.0\n-2.948220 5.006178 5.784936\n2.948220 -5.006178 5.784936\n2.948220 5.006178 -5.784936\nCe Si Ir\n4 10 6\ndirect\n0.861826 0.631575 0.230251 Ce\n0.138175 0.368425 0.769749 Ce\n0.401324 0.131575 0.269749 Ce\n0.598676 0.868425 0.730251 Ce\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.226566 0.976566 0.750000 Si\n0.773434 0.523434 0.750000 Si\n0.773434 0.023434 0.250000 Si\n0.226566 0.476566 0.250000 Si\n0.045906 0.892788 0.153118 Si\n0.954094 0.107212 0.846882 Si\n0.739670 0.392788 0.346882 Si\n0.260330 0.607212 0.653118 Si\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.247063 0.861041 0.386021 Ir\n0.752937 0.138959 0.613979 Ir\n0.475020 0.361041 0.113979 Ir\n0.524980 0.638959 0.886021 Ir\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ir"
],
"chemical_system": "Ce-Ir-Si",
"density": 9.698057601410076,
"density_atomic": 0.05856056663843638,
"volume": 341.5267499627121,
"volume_molar": 10.283610807903885,
"formula_full": "Ce4 Si10 Ir6",
"formula_reduced": "Ce2Si5Ir3",
"formula_anonymous": "A2B3C5",
"energy": -150.10018419,
"energy_per_atom": -7.5050092095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.81018419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.043362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.305000Z",
"spacegroup": 72
},
{
"id": "mp-975641",
"created_at": "2022-09-04T14:39:07.752645Z",
"structure_string": "Pr3 Cd1\n1.0\n-2.481509 2.481509 5.124035\n2.481509 -2.481509 5.124035\n2.481509 2.481509 -5.124035\nPr Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.040569885019982,
"density_atomic": 0.031692478410580864,
"volume": 126.21291235666057,
"volume_molar": 19.00179809853383,
"formula_full": "Pr3 Cd1",
"formula_reduced": "Pr3Cd",
"formula_anonymous": "AB3",
"energy": -15.67561865,
"energy_per_atom": -3.9189046625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.67561865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.486000Z",
"spacegroup": 139
}
]
}