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=10174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10172",
"results": [
{
"id": "mp-849323",
"created_at": "2022-09-04T14:44:57.175343Z",
"structure_string": "V8 S16 O64\n1.0\n8.950380 0.000000 0.000000\n0.000000 9.082301 0.000000\n0.000000 0.000000 13.320343\nV S O\n8 16 64\ndirect\n0.894017 0.858419 0.126683 V\n0.605983 0.858419 0.626683 V\n0.394017 0.641581 0.126683 V\n0.105983 0.641581 0.626683 V\n0.894017 0.358419 0.373317 V\n0.605983 0.358419 0.873317 V\n0.394017 0.141581 0.373317 V\n0.105983 0.141581 0.873317 V\n0.935362 0.927308 0.720288 S\n0.564638 0.927308 0.220288 S\n0.311782 0.840079 0.486741 S\n0.188218 0.840079 0.986741 S\n0.811782 0.659921 0.486741 S\n0.688218 0.659921 0.986741 S\n0.064638 0.572692 0.220288 S\n0.435362 0.572692 0.720288 S\n0.564638 0.427309 0.279712 S\n0.935362 0.427309 0.779712 S\n0.311782 0.340079 0.013259 S\n0.188218 0.340079 0.513259 S\n0.811782 0.159921 0.013259 S\n0.688218 0.159921 0.513259 S\n0.435362 0.072692 0.779712 S\n0.064638 0.072692 0.279712 S\n0.302613 0.004945 0.472499 O\n0.197387 0.004945 0.972499 O\n0.008509 0.980755 0.357650 O\n0.491491 0.980755 0.857650 O\n0.526696 0.977475 0.325429 O\n0.973304 0.977475 0.825429 O\n0.765039 0.914358 0.719733 O\n0.734961 0.914358 0.219733 O\n0.275912 0.810022 0.082622 O\n0.224088 0.810022 0.582622 O\n0.028449 0.805754 0.016921 O\n0.471551 0.805754 0.516921 O\n0.992970 0.769582 0.716337 O\n0.507030 0.769582 0.216337 O\n0.265540 0.757437 0.401813 O\n0.234460 0.757437 0.901813 O\n0.765540 0.742563 0.401813 O\n0.734460 0.742563 0.901813 O\n0.007030 0.730418 0.216337 O\n0.492970 0.730418 0.716337 O\n0.971551 0.694246 0.516921 O\n0.528449 0.694246 0.016921 O\n0.775912 0.689978 0.082622 O\n0.724088 0.689978 0.582622 O\n0.234961 0.585642 0.219733 O\n0.265039 0.585642 0.719733 O\n0.473304 0.522525 0.825429 O\n0.026696 0.522525 0.325429 O\n0.508509 0.519245 0.357650 O\n0.991491 0.519245 0.857650 O\n0.802613 0.495055 0.472499 O\n0.697387 0.495055 0.972499 O\n0.302613 0.504945 0.027501 O\n0.197387 0.504945 0.527501 O\n0.491491 0.480755 0.642350 O\n0.008509 0.480755 0.142350 O\n0.526696 0.477475 0.174571 O\n0.973304 0.477475 0.674571 O\n0.734961 0.414358 0.280267 O\n0.765039 0.414358 0.780267 O\n0.275912 0.310022 0.417378 O\n0.224088 0.310022 0.917378 O\n0.471551 0.305754 0.983079 O\n0.028449 0.305754 0.483079 O\n0.507030 0.269582 0.283663 O\n0.992970 0.269582 0.783663 O\n0.265540 0.257437 0.098187 O\n0.234460 0.257437 0.598187 O\n0.765540 0.242563 0.098187 O\n0.734460 0.242563 0.598187 O\n0.492970 0.230418 0.783663 O\n0.007030 0.230418 0.283663 O\n0.528449 0.194246 0.483079 O\n0.971551 0.194246 0.983079 O\n0.775912 0.189978 0.417378 O\n0.724088 0.189978 0.917378 O\n0.265039 0.085642 0.780267 O\n0.234961 0.085642 0.280267 O\n0.473304 0.022525 0.674571 O\n0.026696 0.022525 0.174571 O\n0.991491 0.019245 0.642350 O\n0.508509 0.019245 0.142350 O\n0.802613 0.995055 0.027501 O\n0.697387 0.995055 0.527501 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"V",
"S",
"O"
],
"chemical_system": "O-S-V",
"density": 2.9820284053387174,
"density_atomic": 0.08126993247047608,
"volume": 1082.8112848742533,
"volume_molar": 7.410047697760468,
"formula_full": "V8 S16 O64",
"formula_reduced": "V(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -624.50189846,
"energy_per_atom": -7.0966124825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.93389846,
"band_gap": 1.3168,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7671139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.618000Z",
"spacegroup": 61
},
{
"id": "mp-1369222",
"created_at": "2022-09-04T14:44:57.223218Z",
"structure_string": "Mn4 Nb4 O18\n1.0\n2.481720 -4.298465 0.000000\n2.481720 4.298465 0.000000\n0.000000 0.000000 14.342212\nMn Nb O\n4 4 18\ndirect\n0.333333 0.666667 0.000000 Mn\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.660202 Nb\n0.000000 0.000000 0.160202 Nb\n0.000000 0.000000 0.839798 Nb\n0.000000 0.000000 0.339798 Nb\n0.651215 0.651215 0.575789 O\n0.000000 0.706561 0.750000 O\n0.651215 0.000000 0.424211 O\n0.348785 0.348785 0.424211 O\n0.000000 0.348785 0.575789 O\n0.706561 0.706561 0.250000 O\n0.000000 0.348785 0.924211 O\n0.348785 0.000000 0.575789 O\n0.348785 0.348785 0.075789 O\n0.000000 0.651215 0.424211 O\n0.651215 0.651215 0.924211 O\n0.651215 0.000000 0.075789 O\n0.706561 0.000000 0.750000 O\n0.293439 0.293439 0.750000 O\n0.293439 0.000000 0.250000 O\n0.000000 0.651215 0.075789 O\n0.000000 0.293439 0.250000 O\n0.348785 0.000000 0.924211 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O",
"density": 4.772071069952076,
"density_atomic": 0.08496910407448453,
"volume": 305.9935759380046,
"volume_molar": 7.087447638286203,
"formula_full": "Mn4 Nb4 O18",
"formula_reduced": "Mn2Nb2O9",
"formula_anonymous": "A2B2C9",
"energy": -224.79286845,
"energy_per_atom": -8.64587955576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.75486845,
"band_gap": 1.0695,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0010565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.507000Z",
"spacegroup": 193
},
{
"id": "mp-696088",
"created_at": "2022-09-04T14:44:57.239938Z",
"structure_string": "Sb4 H40 Cl24 O18\n1.0\n6.071612 10.295554 0.000000\n-6.071612 10.295554 0.000000\n0.000000 7.348751 10.285835\nSb H Cl O\n4 40 24 18\ndirect\n0.350761 0.855331 0.936615 Sb\n0.649239 0.144669 0.063385 Sb\n0.855331 0.350761 0.436615 Sb\n0.144669 0.649239 0.563385 Sb\n0.154140 0.493248 0.330803 H\n0.845860 0.506752 0.669197 H\n0.493248 0.154140 0.830803 H\n0.506752 0.845860 0.169197 H\n0.294668 0.502313 0.222258 H\n0.705332 0.497687 0.777742 H\n0.502313 0.294668 0.722258 H\n0.497687 0.705332 0.277742 H\n0.291150 0.298287 0.391744 H\n0.708850 0.701713 0.608256 H\n0.298287 0.291150 0.891744 H\n0.701713 0.708850 0.108256 H\n0.291522 0.124554 0.499620 H\n0.708478 0.875446 0.500380 H\n0.124554 0.291522 0.999620 H\n0.875446 0.708478 0.000380 H\n0.383513 0.217852 0.488950 H\n0.616487 0.782148 0.511050 H\n0.217852 0.383513 0.988950 H\n0.782148 0.616487 0.011050 H\n0.342348 0.941322 0.501645 H\n0.657652 0.058678 0.498355 H\n0.941322 0.342348 0.001645 H\n0.058678 0.657652 0.998355 H\n0.199726 0.988205 0.614470 H\n0.800274 0.011795 0.385530 H\n0.988205 0.199726 0.114470 H\n0.011795 0.800274 0.885530 H\n0.527338 0.803801 0.379704 H\n0.472662 0.196199 0.620296 H\n0.803801 0.527338 0.879704 H\n0.196199 0.472662 0.120296 H\n0.464431 0.721219 0.525388 H\n0.535569 0.278781 0.474612 H\n0.721219 0.464431 0.025388 H\n0.278781 0.535569 0.974612 H\n0.009417 0.016805 0.796930 H\n0.990583 0.983195 0.203070 H\n0.016805 0.009417 0.296930 H\n0.983195 0.990583 0.703070 H\n0.382016 0.736273 0.809063 Cl\n0.617984 0.263727 0.190937 Cl\n0.736273 0.382016 0.309063 Cl\n0.263727 0.617984 0.690937 Cl\n0.572134 0.881682 0.803479 Cl\n0.427866 0.118318 0.196521 Cl\n0.881682 0.572134 0.303479 Cl\n0.118318 0.427866 0.696521 Cl\n0.452313 0.636450 0.078803 Cl\n0.547687 0.363550 0.921197 Cl\n0.636450 0.452313 0.578803 Cl\n0.363550 0.547687 0.421197 Cl\n0.321270 0.967793 0.066968 Cl\n0.678730 0.032207 0.933032 Cl\n0.967793 0.321270 0.566968 Cl\n0.032207 0.678730 0.433032 Cl\n0.130572 0.823627 0.072540 Cl\n0.869428 0.176373 0.927460 Cl\n0.823627 0.130572 0.572540 Cl\n0.176373 0.869428 0.427460 Cl\n0.247740 0.067883 0.796916 Cl\n0.752260 0.932117 0.203084 Cl\n0.067883 0.247740 0.296916 Cl\n0.932117 0.752260 0.703084 Cl\n0.235020 0.445047 0.273271 O\n0.764980 0.554953 0.726729 O\n0.445047 0.235020 0.773271 O\n0.554953 0.764980 0.226729 O\n0.304068 0.225235 0.475193 O\n0.695932 0.774765 0.524807 O\n0.225235 0.304068 0.975193 O\n0.774765 0.695932 0.024807 O\n0.265912 0.019580 0.526725 O\n0.734088 0.980420 0.473275 O\n0.019580 0.265912 0.026725 O\n0.980420 0.734088 0.973275 O\n0.491601 0.803749 0.469315 O\n0.508399 0.196251 0.530685 O\n0.803749 0.491601 0.969315 O\n0.196251 0.508399 0.030685 O\n0.045354 0.954646 0.750000 O\n0.954646 0.045354 0.250000 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Sb",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sb",
"density": 2.1515817275688476,
"density_atomic": 0.06687675172735717,
"volume": 1285.947624229783,
"volume_molar": 9.004834422208535,
"formula_full": "Sb4 H40 Cl24 O18",
"formula_reduced": "Sb2H20(Cl4O3)3",
"formula_anonymous": "A2B9C12D20",
"energy": -391.22183652,
"energy_per_atom": -4.549091122325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.1198365199999,
"band_gap": 1.6880000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.626000Z",
"spacegroup": 15
},
{
"id": "mp-1047522",
"created_at": "2022-09-04T14:44:57.245006Z",
"structure_string": "Sr4 Y2 Ni4 O14\n1.0\n-2.692370 2.704106 11.682554\n2.692370 -2.704106 11.682554\n2.692370 2.704106 -11.682554\nSr Y Ni O\n4 2 4 14\ndirect\n0.840861 0.795857 0.976215 Sr\n0.180358 0.204143 0.045004 Sr\n0.680358 0.635355 0.976215 Sr\n0.340861 0.364645 0.045004 Sr\n0.516753 0.500000 0.016753 Y\n0.016753 0.000000 0.016753 Y\n0.432712 0.925052 0.523571 Ni\n0.598519 0.074948 0.507660 Ni\n0.098519 0.590860 0.523571 Ni\n0.932712 0.409140 0.507660 Ni\n0.013664 0.510153 0.023817 O\n0.513664 0.489847 0.503510 O\n0.197323 0.202835 0.515383 O\n0.312548 0.797165 0.994488 O\n0.812548 0.818060 0.515383 O\n0.697323 0.181940 0.994488 O\n0.711631 0.676519 0.516687 O\n0.840168 0.323481 0.035112 O\n0.340168 0.305056 0.516687 O\n0.211631 0.694944 0.035112 O\n0.854613 0.304404 0.480021 O\n0.175617 0.695596 0.550209 O\n0.675617 0.125408 0.480021 O\n0.354613 0.874592 0.550209 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-Y",
"density": 4.817647756258046,
"density_atomic": 0.07054317439323365,
"volume": 340.21718198014673,
"volume_molar": 8.536815661895746,
"formula_full": "Sr4 Y2 Ni4 O14",
"formula_reduced": "Sr2YNi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -163.1948676,
"energy_per_atom": -6.79978615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.4128676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9128173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.310000Z",
"spacegroup": 46
},
{
"id": "mp-1201136",
"created_at": "2022-09-04T14:44:57.247825Z",
"structure_string": "Na8 Ge4 O40\n1.0\n-5.438875 -1.335557 0.000000\n2.090934 9.599735 0.000000\n0.000000 0.000000 -16.776322\nNa Ge O\n8 4 40\ndirect\n0.647121 0.295146 0.217724 Na\n0.352879 0.204854 0.717724 Na\n0.352879 0.704854 0.782276 Na\n0.647121 0.795146 0.282276 Na\n0.881975 0.410629 0.395114 Na\n0.118025 0.089371 0.895114 Na\n0.118025 0.589371 0.604886 Na\n0.881975 0.910629 0.104886 Na\n0.774545 0.387915 0.915080 Ge\n0.225455 0.112085 0.415080 Ge\n0.225455 0.612085 0.084920 Ge\n0.774545 0.887915 0.584920 Ge\n0.081466 0.357630 0.888230 O\n0.918534 0.142370 0.388230 O\n0.918534 0.642370 0.111770 O\n0.081466 0.857630 0.611770 O\n0.518764 0.263308 0.861294 O\n0.481236 0.236692 0.361294 O\n0.481236 0.736692 0.138706 O\n0.518764 0.763308 0.638706 O\n0.826899 0.584876 0.909428 O\n0.173101 0.915124 0.409428 O\n0.173101 0.415124 0.090572 O\n0.826899 0.084876 0.590572 O\n0.752003 0.363362 0.027341 O\n0.247997 0.136638 0.527341 O\n0.247997 0.636638 0.972659 O\n0.752003 0.863362 0.472659 O\n0.686447 0.002976 0.787318 O\n0.313553 0.497024 0.287318 O\n0.313553 0.997024 0.212682 O\n0.686447 0.502976 0.712682 O\n0.189764 0.431529 0.820594 O\n0.810236 0.068471 0.320594 O\n0.810236 0.568471 0.179406 O\n0.189764 0.931529 0.679406 O\n0.926892 0.616907 0.725978 O\n0.073108 0.883093 0.225978 O\n0.073108 0.383093 0.274022 O\n0.926892 0.116907 0.774022 O\n0.605166 0.992916 0.000197 O\n0.394834 0.507084 0.500197 O\n0.394834 0.007084 0.999803 O\n0.605166 0.492916 0.499803 O\n0.317630 0.591099 0.349267 O\n0.682370 0.908901 0.849267 O\n0.682370 0.408901 0.650733 O\n0.317630 0.091099 0.150733 O\n0.094784 0.703756 0.937280 O\n0.905216 0.796244 0.437280 O\n0.905216 0.296244 0.062720 O\n0.094784 0.203756 0.562720 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Na",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O",
"density": 2.232126820632045,
"density_atomic": 0.06272070114316562,
"volume": 829.0723645021974,
"volume_molar": 9.601520152419731,
"formula_full": "Na8 Ge4 O40",
"formula_reduced": "Na2GeO10",
"formula_anonymous": "AB2C10",
"energy": -251.79912223,
"energy_per_atom": -4.842290812115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.79912223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.6086102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.681000Z",
"spacegroup": 14
},
{
"id": "mp-1018033",
"created_at": "2022-09-04T14:44:57.403768Z",
"structure_string": "Ag1 Rh1 O2\n1.0\n6.396782 -1.559218 0.000000\n6.396782 1.559218 0.000000\n6.016723 0.000000 2.673768\nAg Rh O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Rh\n0.886975 0.886975 0.886975 O\n0.113025 0.113025 0.113025 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Rh",
"O"
],
"chemical_system": "Ag-O-Rh",
"density": 7.558340990326247,
"density_atomic": 0.07499596267543038,
"volume": 53.33620447425032,
"volume_molar": 8.02995327370193,
"formula_full": "Ag1 Rh1 O2",
"formula_reduced": "AgRhO2",
"formula_anonymous": "ABC2",
"energy": -23.59899053,
"energy_per_atom": -5.8997476325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.22499053,
"band_gap": 0.6217999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.413000Z",
"spacegroup": 166
},
{
"id": "mp-605503",
"created_at": "2022-09-04T14:44:57.199898Z",
"structure_string": "Cr4 P12 H8 O40\n1.0\n8.953779 0.000000 0.000000\n0.000000 7.435427 0.000000\n0.000000 4.763947 11.554052\nCr P H O\n4 12 8 40\ndirect\n0.919615 0.257749 0.205466 Cr\n0.080385 0.742251 0.794534 Cr\n0.419615 0.742251 0.294534 Cr\n0.580385 0.257749 0.705466 Cr\n0.602941 0.360473 0.291731 P\n0.897059 0.360473 0.791731 P\n0.386115 0.290826 0.482658 P\n0.098588 0.858679 0.362635 P\n0.113885 0.290826 0.982658 P\n0.886115 0.709174 0.017342 P\n0.598588 0.141321 0.137365 P\n0.401412 0.858679 0.862635 P\n0.613885 0.709174 0.517342 P\n0.102941 0.639527 0.208269 P\n0.397059 0.639527 0.708269 P\n0.901412 0.141321 0.637365 P\n0.354645 0.721495 0.050308 H\n0.682374 0.758726 0.097447 H\n0.854645 0.278505 0.449692 H\n0.145355 0.721495 0.550308 H\n0.817626 0.758726 0.597447 H\n0.182374 0.241274 0.402553 H\n0.645355 0.278505 0.949692 H\n0.317626 0.241274 0.902553 H\n0.969427 0.270321 0.706943 O\n0.426093 0.715252 0.991209 O\n0.573907 0.284748 0.008791 O\n0.497217 0.968397 0.161580 O\n0.232230 0.687114 0.689386 O\n0.572283 0.800458 0.391717 O\n0.002783 0.968397 0.661580 O\n0.267770 0.687114 0.189386 O\n0.353818 0.507193 0.431299 O\n0.926093 0.284748 0.508791 O\n0.146182 0.507193 0.931299 O\n0.738521 0.098061 0.669336 O\n0.434015 0.425139 0.752038 O\n0.251470 0.170046 0.465820 O\n0.065985 0.425139 0.252038 O\n0.853818 0.492807 0.068701 O\n0.974611 0.244516 0.913024 O\n0.565985 0.574861 0.247962 O\n0.469427 0.729679 0.793057 O\n0.525389 0.244516 0.413024 O\n0.502783 0.031603 0.838420 O\n0.474611 0.755484 0.586976 O\n0.261479 0.901939 0.330664 O\n0.030573 0.729679 0.293057 O\n0.238521 0.901939 0.830664 O\n0.767770 0.312886 0.310614 O\n0.248530 0.170046 0.965820 O\n0.530573 0.270321 0.206943 O\n0.072283 0.199542 0.108283 O\n0.934015 0.574861 0.747962 O\n0.927717 0.800458 0.891717 O\n0.732230 0.312886 0.810614 O\n0.751470 0.829954 0.034180 O\n0.997217 0.031603 0.338420 O\n0.646182 0.492807 0.568701 O\n0.761479 0.098061 0.169336 O\n0.025389 0.755484 0.086976 O\n0.073907 0.715252 0.491209 O\n0.748530 0.829954 0.534180 O\n0.427717 0.199542 0.608283 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-O-P",
"density": 2.6503178217530188,
"density_atomic": 0.08320192438998966,
"volume": 769.2129775750725,
"volume_molar": 7.237982539649703,
"formula_full": "Cr4 P12 H8 O40",
"formula_reduced": "CrP3(HO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -480.39520503,
"energy_per_atom": -7.50617507859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.91920503,
"band_gap": 3.067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.058000Z",
"spacegroup": 14
},
{
"id": "mp-21855",
"created_at": "2022-09-04T14:44:57.213991Z",
"structure_string": "V1 Cu3 Se4\n1.0\n5.650540 0.000000 0.000000\n0.000000 5.650540 0.000000\n0.000000 0.000000 5.650540\nV Cu Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.242020 0.242020 0.242020 Se\n0.757980 0.757980 0.242020 Se\n0.242020 0.757980 0.757980 Se\n0.757980 0.242020 0.757980 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-V",
"density": 5.130520106979627,
"density_atomic": 0.044342495039256885,
"volume": 180.4138443927775,
"volume_molar": 13.580969574825536,
"formula_full": "V1 Cu3 Se4",
"formula_reduced": "VCu3Se4",
"formula_anonymous": "AB3C4",
"energy": -41.15222693,
"energy_per_atom": -5.14402836625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.26422693,
"band_gap": 0.8164000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.627000Z",
"spacegroup": 215
},
{
"id": "mp-1039293",
"created_at": "2022-09-04T14:44:57.359612Z",
"structure_string": "Mg3 Cd1\n1.0\n-2.288927 2.288927 4.224501\n2.288927 -2.288927 4.224501\n2.288927 2.288927 -4.224501\nMg Cd\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 3.476051137764631,
"density_atomic": 0.045181505558444794,
"volume": 88.5317996945847,
"volume_molar": 13.328773987422853,
"formula_full": "Mg3 Cd1",
"formula_reduced": "Mg3Cd",
"formula_anonymous": "AB3",
"energy": -5.92288435,
"energy_per_atom": -1.4807210875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.92288435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.555000Z",
"spacegroup": 139
},
{
"id": "mp-1181879",
"created_at": "2022-09-04T14:44:57.443200Z",
"structure_string": "Cd1 Cu3 Ni1 Se4\n1.0\n5.771877 0.000000 0.000000\n0.000000 5.771877 0.000000\n0.000000 0.000000 5.771877\nCd Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.235344 0.235344 0.235344 Se\n0.764656 0.764656 0.235344 Se\n0.235344 0.764656 0.764656 Se\n0.764656 0.235344 0.764656 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cd",
"Cu",
"Ni",
"Se"
],
"chemical_system": "Cd-Cu-Ni-Se",
"density": 5.851403019036999,
"density_atomic": 0.04680489837498219,
"volume": 192.2875663118759,
"volume_molar": 12.866475452532788,
"formula_full": "Cd1 Cu3 Ni1 Se4",
"formula_reduced": "CdCu3NiSe4",
"formula_anonymous": "ABC3D4",
"energy": -36.36388345,
"energy_per_atom": -4.040431494444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.47588345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.253581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.889000Z",
"spacegroup": 215
},
{
"id": "mp-1079217",
"created_at": "2022-09-04T14:44:57.478318Z",
"structure_string": "La2 Ga4 Ni2\n1.0\n2.147313 -8.797235 0.000000\n2.147313 8.797235 0.000000\n0.000000 0.000000 4.224991\nLa Ga Ni\n2 4 2\ndirect\n0.140945 0.859055 0.000000 La\n0.859055 0.140945 0.000000 La\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.291199 0.708801 0.500000 Ga\n0.708801 0.291199 0.500000 Ga\n0.429214 0.570786 0.500000 Ni\n0.570786 0.429214 0.500000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Ga",
"Ni"
],
"chemical_system": "Ga-La-Ni",
"density": 7.012445255914795,
"density_atomic": 0.0501178758988462,
"volume": 159.62368429473233,
"volume_molar": 12.015953693158492,
"formula_full": "La2 Ga4 Ni2",
"formula_reduced": "LaGa2Ni",
"formula_anonymous": "ABC2",
"energy": -38.53697289,
"energy_per_atom": -4.81712161125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.53697289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.484000Z",
"spacegroup": 65
},
{
"id": "mp-753191",
"created_at": "2022-09-04T14:44:57.483026Z",
"structure_string": "Li4 Fe6 O12\n1.0\n2.426525 4.202819 0.000000\n-2.426525 4.202819 0.000000\n0.000000 2.783869 9.925938\nLi Fe O\n4 6 12\ndirect\n0.085568 0.904450 0.255519 Li\n0.579880 0.739783 0.755609 Li\n0.904450 0.085568 0.755519 Li\n0.739783 0.579880 0.255609 Li\n0.330385 0.490477 0.506398 Fe\n0.168512 0.011799 0.997726 Fe\n0.655049 0.847570 0.498046 Fe\n0.490477 0.330385 0.006398 Fe\n0.011799 0.168512 0.497726 Fe\n0.847570 0.655049 0.998046 Fe\n0.549631 0.026992 0.895191 O\n0.708418 0.208581 0.395005 O\n0.956752 0.808380 0.602945 O\n0.466317 0.639833 0.102915 O\n0.854374 0.368190 0.894614 O\n0.026992 0.549631 0.395191 O\n0.294249 0.123913 0.612309 O\n0.808380 0.956752 0.102945 O\n0.208581 0.708418 0.895005 O\n0.368190 0.854374 0.394614 O\n0.639833 0.466317 0.602915 O\n0.123913 0.294249 0.112309 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.5507137405724265,
"density_atomic": 0.10866649767109395,
"volume": 202.4543025817253,
"volume_molar": 5.541855943703552,
"formula_full": "Li4 Fe6 O12",
"formula_reduced": "Li2(FeO2)3",
"formula_anonymous": "A2B3C6",
"energy": -152.7227272,
"energy_per_atom": -6.941942145454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.9427272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0002608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.605000Z",
"spacegroup": 9
}
]
}