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=elements&page=123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=121",
"results": [
{
"id": "mp-2302",
"created_at": "2022-09-04T14:41:45.443286Z",
"structure_string": "As1 Rh2\n1.0\n0.000000 2.878224 2.878224\n2.878224 0.000000 2.878224\n2.878224 2.878224 0.000000\nAs Rh\n1 2\ndirect\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 3,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 9.775481970156644,
"density_atomic": 0.06290968178416337,
"volume": 47.68741336655764,
"volume_molar": 9.572677192457185,
"formula_full": "As1 Rh2",
"formula_reduced": "AsRh2",
"formula_anonymous": "AB2",
"energy": -20.76696624,
"energy_per_atom": -6.92232208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.76696624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.506000Z",
"spacegroup": 225
},
{
"id": "mp-22079",
"created_at": "2022-09-04T14:48:30.648848Z",
"structure_string": "As4 Rh4\n1.0\n3.642531 0.000000 0.000000\n0.000000 5.724228 0.000000\n0.000000 0.000000 6.159774\nAs Rh\n4 4\ndirect\n0.250000 0.695347 0.085146 As\n0.750000 0.304653 0.914854 As\n0.250000 0.195347 0.414854 As\n0.750000 0.804653 0.585146 As\n0.250000 0.502927 0.694382 Rh\n0.750000 0.497073 0.305618 Rh\n0.250000 0.002927 0.805618 Rh\n0.750000 0.997073 0.194382 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 9.196489435765425,
"density_atomic": 0.06228809208402025,
"volume": 128.4354638637642,
"volume_molar": 9.668205524543518,
"formula_full": "As4 Rh4",
"formula_reduced": "AsRh",
"formula_anonymous": "AB",
"energy": -51.90937403,
"energy_per_atom": -6.48867175375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.90937403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.509000Z",
"spacegroup": 62
},
{
"id": "mp-8182",
"created_at": "2022-09-04T14:42:57.153744Z",
"structure_string": "As12 Rh4\n1.0\n-4.291786 4.291786 4.291786\n4.291786 -4.291786 4.291786\n4.291786 4.291786 -4.291786\nAs Rh\n12 4\ndirect\n0.853452 0.651574 0.505026 As\n0.853452 0.348426 0.201877 As\n0.146548 0.651574 0.798123 As\n0.348426 0.494974 0.146548 As\n0.146548 0.348426 0.494974 As\n0.651574 0.798123 0.146548 As\n0.201877 0.853452 0.348426 As\n0.651574 0.505026 0.853452 As\n0.798123 0.146548 0.651574 As\n0.348426 0.201877 0.853452 As\n0.505026 0.853452 0.651574 As\n0.494974 0.146548 0.348426 As\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 6.882908560728105,
"density_atomic": 0.050599452199650494,
"volume": 316.208956904686,
"volume_molar": 11.901592800329956,
"formula_full": "As12 Rh4",
"formula_reduced": "As3Rh",
"formula_anonymous": "AB3",
"energy": -92.30752481,
"energy_per_atom": -5.769220300625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.30752481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.186000Z",
"spacegroup": 204
},
{
"id": "mp-15954",
"created_at": "2022-09-04T14:42:51.267082Z",
"structure_string": "As8 Rh4\n1.0\n6.167412 0.000000 0.000000\n0.000000 6.150453 0.000000\n0.000000 2.549461 5.696475\nAs Rh\n8 4\ndirect\n0.869639 0.661633 0.682400 As\n0.369639 0.338367 0.817600 As\n0.130361 0.338367 0.317600 As\n0.630361 0.661633 0.182400 As\n0.127669 0.844862 0.870013 As\n0.627669 0.155138 0.629987 As\n0.872331 0.155138 0.129987 As\n0.372331 0.844862 0.370013 As\n0.499636 0.728039 0.789768 Rh\n0.999636 0.271961 0.710232 Rh\n0.500364 0.271961 0.210232 Rh\n0.000364 0.728039 0.289768 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 7.769297613388762,
"density_atomic": 0.055534770921070675,
"volume": 216.0808409033525,
"volume_molar": 10.843910328826288,
"formula_full": "As8 Rh4",
"formula_reduced": "As2Rh",
"formula_anonymous": "AB2",
"energy": -72.75185159,
"energy_per_atom": -6.062654299166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.75185159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.753000Z",
"spacegroup": 14
},
{
"id": "mp-1102364",
"created_at": "2022-09-04T14:47:26.925460Z",
"structure_string": "As4 Rh8\n1.0\n4.003997 0.000000 0.000000\n0.000000 5.847319 0.000000\n0.000000 0.000000 7.524537\nAs Rh\n4 8\ndirect\n0.250000 0.233443 0.611604 As\n0.250000 0.733443 0.888396 As\n0.750000 0.766557 0.388396 As\n0.750000 0.266557 0.111604 As\n0.250000 0.031982 0.321628 Rh\n0.250000 0.531982 0.178372 Rh\n0.750000 0.968018 0.678372 Rh\n0.750000 0.468018 0.821628 Rh\n0.250000 0.147210 0.926685 Rh\n0.250000 0.647210 0.573315 Rh\n0.750000 0.852790 0.073315 Rh\n0.750000 0.352790 0.426685 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 10.58453111233072,
"density_atomic": 0.06811628174898393,
"volume": 176.1693341427727,
"volume_molar": 8.840971065027093,
"formula_full": "As4 Rh8",
"formula_reduced": "AsRh2",
"formula_anonymous": "AB2",
"energy": -82.10901306,
"energy_per_atom": -6.842417755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.10901306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.745000Z",
"spacegroup": 62
},
{
"id": "mp-15650",
"created_at": "2022-09-04T14:43:07.996632Z",
"structure_string": "As4 Ru4\n1.0\n3.352683 0.000000 0.000000\n0.000000 5.766234 0.000000\n0.000000 0.000000 6.426370\nAs Ru\n4 4\ndirect\n0.250000 0.696447 0.068172 As\n0.750000 0.303553 0.931828 As\n0.250000 0.196447 0.431828 As\n0.750000 0.803553 0.568172 As\n0.250000 0.501665 0.703740 Ru\n0.750000 0.498335 0.296260 Ru\n0.250000 0.001665 0.796260 Ru\n0.750000 0.998335 0.203740 Ru\n",
"nsites": 8,
"nelements": 2,
"elements": [
"As",
"Ru"
],
"chemical_system": "As-Ru",
"density": 9.409153356035254,
"density_atomic": 0.0643931255378692,
"volume": 124.23686431085332,
"volume_molar": 9.35214855576224,
"formula_full": "As4 Ru4",
"formula_reduced": "AsRu",
"formula_anonymous": "AB",
"energy": -57.83075908,
"energy_per_atom": -7.228844885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.83075908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.581000Z",
"spacegroup": 62
},
{
"id": "mp-766",
"created_at": "2022-09-04T14:41:28.002914Z",
"structure_string": "As4 Ru2\n1.0\n3.015214 0.000000 0.000000\n0.000000 5.492133 0.000000\n0.000000 0.000000 6.249864\nAs Ru\n4 2\ndirect\n0.500000 0.329079 0.865315 As\n0.500000 0.670921 0.134685 As\n0.000000 0.170921 0.365315 As\n0.000000 0.829079 0.634685 As\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"As",
"Ru"
],
"chemical_system": "As-Ru",
"density": 8.051426795883398,
"density_atomic": 0.057972428912151645,
"volume": 103.49747479257913,
"volume_molar": 10.38793935842439,
"formula_full": "As4 Ru2",
"formula_reduced": "As2Ru",
"formula_anonymous": "AB2",
"energy": -39.56802585,
"energy_per_atom": -6.594670975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.56802585,
"band_gap": 0.4492000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.545000Z",
"spacegroup": 58
},
{
"id": "mp-1247873",
"created_at": "2022-09-04T14:41:26.845276Z",
"structure_string": "As16 S17\n1.0\n7.731986 -0.042659 1.198842\n0.125674 7.709920 1.067188\n-0.434401 -0.837590 19.907445\nAs S\n16 17\ndirect\n0.190694 0.776987 0.037349 As\n0.226699 0.801740 0.209513 As\n0.190981 0.777511 0.537855 As\n0.247889 0.479503 0.176279 As\n0.226369 0.801530 0.710053 As\n0.249428 0.479605 0.676634 As\n0.512509 0.307608 0.415255 As\n0.514559 0.755645 0.061552 As\n0.469356 0.258403 0.926276 As\n0.515281 0.757802 0.562443 As\n0.688641 0.552423 0.347812 As\n0.782492 0.128066 0.281378 As\n0.798332 0.219845 0.459640 As\n0.736454 0.609320 0.835756 As\n0.778448 0.137544 0.782720 As\n0.781438 0.234763 0.959301 As\n0.078403 0.920862 0.126685 S\n0.101841 0.516272 0.085427 S\n0.078639 0.921386 0.627156 S\n0.103308 0.516644 0.585692 S\n0.504808 0.132254 0.334674 S\n0.486452 0.890838 0.158071 S\n0.512314 0.487980 0.115047 S\n0.464263 0.537150 0.882629 S\n0.502875 0.104529 0.834730 S\n0.485895 0.892589 0.659021 S\n0.513493 0.489669 0.615131 S\n0.808496 0.418296 0.256860 S\n0.809292 0.426590 0.753097 S\n0.870698 0.502512 0.429062 S\n0.919368 0.064192 0.374771 S\n0.873374 0.504884 0.925196 S\n0.908010 0.071957 0.877933 S\n",
"nsites": 33,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.4178061945386533,
"density_atomic": 0.027553517766093858,
"volume": 1197.6692152393093,
"volume_molar": 21.856159388151084,
"formula_full": "As16 S17",
"formula_reduced": "As16S17",
"formula_anonymous": "A16B17",
"energy": -157.20288940999998,
"energy_per_atom": -4.763723921515151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.65188941,
"band_gap": 1.9747,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.439000Z",
"spacegroup": 1
},
{
"id": "mp-31070",
"created_at": "2022-09-04T14:48:27.309395Z",
"structure_string": "As16 S18\n1.0\n10.242474 0.000000 0.000000\n0.000000 9.640533 0.000000\n0.000000 2.072550 10.439705\nAs S\n16 18\ndirect\n0.037439 0.681724 0.617621 As\n0.037439 0.818276 0.382379 As\n0.962561 0.318276 0.382379 As\n0.962561 0.181724 0.617621 As\n0.316436 0.928077 0.560727 As\n0.316436 0.571923 0.439273 As\n0.683564 0.071923 0.439273 As\n0.683564 0.428077 0.560727 As\n0.412391 0.347176 0.841963 As\n0.412391 0.152824 0.158037 As\n0.587609 0.652824 0.158037 As\n0.587609 0.847176 0.841963 As\n0.229363 0.435399 0.982509 As\n0.229363 0.064601 0.017491 As\n0.770637 0.564601 0.017491 As\n0.770637 0.935399 0.982509 As\n0.169529 0.496947 0.599268 S\n0.169529 0.003053 0.400732 S\n0.830471 0.503053 0.400732 S\n0.830471 0.996947 0.599268 S\n0.432847 0.750000 0.500000 S\n0.567153 0.250000 0.500000 S\n0.169063 0.822532 0.708540 S\n0.169063 0.677468 0.291460 S\n0.830937 0.177468 0.291460 S\n0.830937 0.322532 0.708540 S\n0.321254 0.138790 0.823320 S\n0.321254 0.361210 0.176680 S\n0.678746 0.861210 0.176680 S\n0.678746 0.638790 0.823320 S\n0.551108 0.250000 0.000000 S\n0.448892 0.750000 0.000000 S\n0.908774 0.750000 0.000000 S\n0.091226 0.250000 0.000000 S\n",
"nsites": 34,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.8607326792379295,
"density_atomic": 0.032982591392288776,
"volume": 1030.8468366117859,
"volume_molar": 18.258543388461458,
"formula_full": "As16 S18",
"formula_reduced": "As8S9",
"formula_anonymous": "A8B9",
"energy": -162.479696,
"energy_per_atom": -4.778814588235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.42569600000002,
"band_gap": 1.723,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.439000Z",
"spacegroup": 13
},
{
"id": "mp-27543",
"created_at": "2022-09-04T14:43:35.505594Z",
"structure_string": "As16 S12\n1.0\n8.866848 0.000000 0.000000\n0.000000 9.744789 0.000000\n0.000000 0.000000 10.944586\nAs S\n16 12\ndirect\n0.107368 0.151176 0.288921 As\n0.607368 0.848824 0.711079 As\n0.392632 0.651176 0.211079 As\n0.892632 0.348824 0.788921 As\n0.107368 0.651176 0.211079 As\n0.607368 0.348824 0.788921 As\n0.392632 0.151176 0.288921 As\n0.892632 0.848824 0.711079 As\n0.250000 0.491964 0.071403 As\n0.750000 0.508036 0.928597 As\n0.250000 0.991964 0.428597 As\n0.750000 0.008036 0.571403 As\n0.250000 0.834452 0.950008 As\n0.750000 0.165548 0.049992 As\n0.250000 0.334452 0.549992 As\n0.750000 0.665548 0.450008 As\n0.250000 0.609687 0.896476 S\n0.750000 0.390313 0.103524 S\n0.250000 0.109687 0.603524 S\n0.750000 0.890313 0.396476 S\n0.942367 0.172786 0.913574 S\n0.442367 0.827214 0.086426 S\n0.557633 0.672786 0.586426 S\n0.057633 0.327214 0.413574 S\n0.057633 0.827214 0.086426 S\n0.557633 0.172786 0.913574 S\n0.442367 0.327214 0.413574 S\n0.942367 0.672786 0.586426 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.780565593011352,
"density_atomic": 0.029608539778630046,
"volume": 945.673113545741,
"volume_molar": 20.339202152571122,
"formula_full": "As16 S12",
"formula_reduced": "As4S3",
"formula_anonymous": "A3B4",
"energy": -133.33018175,
"energy_per_atom": -4.7617922053571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.29418175,
"band_gap": 2.3035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.116000Z",
"spacegroup": 62
},
{
"id": "mp-684626",
"created_at": "2022-09-04T14:44:24.460241Z",
"structure_string": "As24 S26\n1.0\n8.184895 0.000000 0.000000\n0.446201 9.242365 0.000000\n0.232296 0.681589 23.234788\nAs S\n24 26\ndirect\n0.107995 0.708004 0.997406 As\n0.273771 0.399902 0.163337 As\n0.303378 0.380026 0.523765 As\n0.058167 0.259688 0.307337 As\n0.886475 0.285496 0.807944 As\n0.044918 0.757860 0.099817 As\n0.721814 0.295852 0.651709 As\n0.280786 0.580871 0.357623 As\n0.417409 0.411678 0.929186 As\n0.203935 0.841256 0.323602 As\n0.102627 0.493164 0.236679 As\n0.008669 0.822814 0.679796 As\n0.990543 0.551537 0.587800 As\n0.703022 0.916690 0.592597 As\n0.884006 0.775628 0.524774 As\n0.901647 0.004971 0.078499 As\n0.472831 0.487385 0.590913 As\n0.745942 0.471857 0.874176 As\n0.166793 0.303972 0.987325 As\n0.795474 0.276719 0.260762 As\n0.761735 0.567549 0.665240 As\n0.627680 0.025099 0.383901 As\n0.417365 0.487292 0.245077 As\n0.240067 0.978317 0.730309 As\n0.270491 0.133829 0.050778 S\n0.301398 0.504902 0.017292 S\n0.865195 0.012782 0.413595 S\n0.953141 0.407566 0.376683 S\n0.460250 0.852521 0.738117 S\n0.467920 0.492154 0.742909 S\n0.859598 0.031962 0.232152 S\n0.731346 0.013215 0.156550 S\n0.678320 0.343362 0.952035 S\n0.586284 0.095089 0.530832 S\n0.462038 0.008519 0.466069 S\n0.362878 0.562088 0.466205 S\n0.807833 0.153570 0.733009 S\n0.084407 0.129883 0.853159 S\n0.885546 0.629588 0.040376 S\n0.908181 0.611105 0.749232 S\n0.081162 0.935390 0.817270 S\n0.070885 0.438808 0.768357 S\n0.455367 0.764910 0.351463 S\n0.739024 0.467149 0.338515 S\n0.475133 0.727226 0.216034 S\n0.181255 0.664106 0.636545 S\n0.452941 0.348032 0.681963 S\n0.975743 0.958889 0.576000 S\n0.253494 0.830320 0.222495 S\n0.102119 0.142609 0.117093 S\n",
"nsites": 50,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.4863852676504923,
"density_atomic": 0.028446907591289722,
"volume": 1757.6602953956833,
"volume_molar": 21.169755414271968,
"formula_full": "As24 S26",
"formula_reduced": "As12S13",
"formula_anonymous": "A12B13",
"energy": -225.3452284,
"energy_per_atom": -4.5069045679999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.2672284,
"band_gap": 0.4152000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.959000Z",
"spacegroup": 1
},
{
"id": "mp-1247882",
"created_at": "2022-09-04T14:43:15.373219Z",
"structure_string": "As24 S26\n1.0\n7.102940 -0.056838 3.535798\n0.555179 9.867421 1.125970\n5.281048 -0.880973 27.362206\nAs S\n24 26\ndirect\n0.139037 0.702187 0.994397 As\n0.811035 0.406873 0.172063 As\n0.167273 0.461079 0.528468 As\n0.549182 0.299330 0.285067 As\n0.253344 0.277296 0.818843 As\n0.834068 0.745580 0.101436 As\n0.440884 0.310994 0.658353 As\n0.574941 0.595449 0.377377 As\n0.534981 0.404090 0.919415 As\n0.635022 0.836357 0.335238 As\n0.564636 0.546749 0.260457 As\n0.639784 0.846340 0.681652 As\n0.808685 0.604136 0.596417 As\n0.510106 0.909572 0.582059 As\n0.887948 0.808191 0.516682 As\n0.767989 0.986647 0.073357 As\n0.328391 0.490002 0.578057 As\n0.965515 0.423595 0.898809 As\n0.149603 0.330564 0.990010 As\n0.367362 0.281022 0.239802 As\n0.346608 0.562699 0.686084 As\n0.922974 0.042390 0.371748 As\n0.918395 0.478756 0.233755 As\n0.778947 0.996443 0.723137 As\n0.206682 0.138497 0.030074 S\n0.277195 0.500313 0.015920 S\n0.081408 -0.009153 0.411134 S\n0.146418 0.323134 0.390131 S\n0.030619 0.871735 0.712905 S\n-0.019732 0.477906 0.743644 S\n0.410783 0.048752 0.230842 S\n0.419612 0.021085 0.156907 S\n0.714206 0.270119 0.945310 S\n0.526488 0.108025 0.529608 S\n0.557458 0.070954 0.454162 S\n0.362233 0.647814 0.479022 S\n0.291083 0.168618 0.743917 S\n0.346561 0.111525 0.863528 S\n0.810822 0.646089 0.034329 S\n0.369662 0.589066 0.764191 S\n0.442197 0.939338 0.818295 S\n0.526472 0.419577 0.769830 S\n0.856606 0.713853 0.348033 S\n0.024234 0.297602 0.347352 S\n0.071254 0.690399 0.196513 S\n0.919937 0.699689 0.642979 S\n0.122327 0.356676 0.670260 S\n0.779908 0.969366 0.585291 S\n0.820791 0.825049 0.228957 S\n0.908470 0.100831 0.108485 S\n",
"nsites": 50,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.5125678499928674,
"density_atomic": 0.02874646434546028,
"volume": 1739.3443381114844,
"volume_molar": 20.949152868432783,
"formula_full": "As24 S26",
"formula_reduced": "As12S13",
"formula_anonymous": "A12B13",
"energy": -227.37290241,
"energy_per_atom": -4.5474580482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.29490241,
"band_gap": 0.2079999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.811000Z",
"spacegroup": 1
}
]
}