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=created_at&page=158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=156",
"results": [
{
"id": "mp-30365",
"created_at": "2022-09-04T14:39:10.599560Z",
"structure_string": "Be4 Au4\n1.0\n4.723566 0.000000 0.000000\n0.000000 4.723566 0.000000\n0.000000 0.000000 4.723566\nBe Au\n4 4\ndirect\n0.153453 0.346547 0.653453 Be\n0.346547 0.653453 0.153453 Be\n0.653453 0.153453 0.346547 Be\n0.846547 0.846547 0.846547 Be\n0.844944 0.655056 0.344944 Au\n0.655056 0.344944 0.844944 Au\n0.344944 0.844944 0.655056 Au\n0.155056 0.155056 0.155056 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Be",
"Au"
],
"chemical_system": "Au-Be",
"density": 12.98140039607364,
"density_atomic": 0.07590668464058326,
"volume": 105.39256243214747,
"volume_molar": 7.933610575293501,
"formula_full": "Be4 Au4",
"formula_reduced": "BeAu",
"formula_anonymous": "AB",
"energy": -29.14272077,
"energy_per_atom": -3.64284009625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.14272077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.696000Z",
"spacegroup": 198
},
{
"id": "mp-4624",
"created_at": "2022-09-04T14:39:10.604423Z",
"structure_string": "Ta2 B2 O8\n1.0\n-3.141149 3.141149 2.763385\n3.141149 -3.141149 2.763385\n3.141149 3.141149 -2.763385\nTa B O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.250000 0.750000 0.500000 Ta\n0.500000 0.500000 0.000000 B\n0.750000 0.250000 0.500000 B\n0.324213 0.146310 0.822097 O\n0.752116 0.074213 0.677903 O\n0.497884 0.675787 0.822097 O\n0.925787 0.603690 0.677903 O\n0.925787 0.247884 0.322097 O\n0.853690 0.675787 0.177903 O\n0.324213 0.502116 0.177903 O\n0.396310 0.074213 0.322097 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"B",
"O"
],
"chemical_system": "B-O-Ta",
"density": 7.788023921778603,
"density_atomic": 0.11002788976937548,
"volume": 109.06325682654335,
"volume_molar": 5.473285702945626,
"formula_full": "Ta2 B2 O8",
"formula_reduced": "TaBO4",
"formula_anonymous": "ABC4",
"energy": -114.40248355,
"energy_per_atom": -9.533540295833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.90648355,
"band_gap": 3.1837000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.933000Z",
"spacegroup": 141
},
{
"id": "mp-1195593",
"created_at": "2022-09-04T14:39:10.607526Z",
"structure_string": "U4 P16 O48\n1.0\n-5.707546 5.707546 7.530570\n5.707546 -5.707546 7.530570\n5.707546 5.707546 -7.530570\nU P O\n4 16 48\ndirect\n0.215227 0.215227 0.000000 U\n0.784773 0.784773 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.851792 0.934333 0.603210 P\n0.331123 0.248582 0.396790 P\n0.148208 0.751418 0.082541 P\n0.668877 0.065667 0.917459 P\n0.751418 0.668877 0.603210 P\n0.065667 0.148208 0.396790 P\n0.934333 0.331123 0.082541 P\n0.248582 0.851792 0.917459 P\n0.946261 0.780290 0.383669 P\n0.396621 0.562592 0.616331 P\n0.053739 0.437408 0.834029 P\n0.603379 0.219710 0.165971 P\n0.437408 0.603379 0.383669 P\n0.219710 0.053739 0.616331 P\n0.780290 0.396621 0.834029 P\n0.562592 0.946261 0.165971 P\n0.775858 0.775858 0.551717 O\n0.224142 0.224142 0.448283 O\n0.224142 0.775858 0.000000 O\n0.775858 0.224142 0.000000 O\n0.000362 0.011400 0.762143 O\n0.249257 0.238219 0.237857 O\n0.999638 0.761781 0.011038 O\n0.750743 0.988600 0.988962 O\n0.761781 0.750743 0.762143 O\n0.988600 0.999638 0.237857 O\n0.011400 0.249257 0.011038 O\n0.238219 0.000362 0.988962 O\n0.743547 0.010172 0.587840 O\n0.422332 0.155707 0.412160 O\n0.256453 0.844293 0.266625 O\n0.577668 0.989828 0.733375 O\n0.844293 0.577668 0.587840 O\n0.989828 0.256453 0.412160 O\n0.010172 0.422332 0.266625 O\n0.155707 0.743547 0.733375 O\n0.869130 0.887433 0.452212 O\n0.435221 0.416919 0.547788 O\n0.130870 0.583081 0.018302 O\n0.564779 0.112567 0.981698 O\n0.583081 0.564779 0.452212 O\n0.112567 0.130870 0.547788 O\n0.887433 0.435221 0.018302 O\n0.416919 0.869130 0.981698 O\n0.937667 0.659613 0.410745 O\n0.248868 0.526922 0.589255 O\n0.062333 0.473078 0.721946 O\n0.751132 0.340387 0.278054 O\n0.473078 0.751132 0.410745 O\n0.340387 0.062333 0.589255 O\n0.659613 0.248868 0.721946 O\n0.526922 0.937667 0.278054 O\n0.881400 0.739035 0.209920 O\n0.529115 0.671481 0.790080 O\n0.118600 0.328519 0.857634 O\n0.470885 0.260965 0.142366 O\n0.328519 0.470885 0.209920 O\n0.260965 0.118600 0.790080 O\n0.739035 0.529115 0.857634 O\n0.671481 0.881400 0.142366 O\n0.116656 0.883343 0.500000 O\n0.383344 0.616657 0.500000 O\n0.883343 0.383344 0.766687 O\n0.616656 0.116656 0.233313 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"U",
"P",
"O"
],
"chemical_system": "O-P-U",
"density": 3.74944434234879,
"density_atomic": 0.06929824415180859,
"volume": 981.2658434899939,
"volume_molar": 8.69017798893658,
"formula_full": "U4 P16 O48",
"formula_reduced": "U(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -561.99425661,
"energy_per_atom": -8.264621420735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.01825661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.599000Z",
"spacegroup": 97
},
{
"id": "mp-1184344",
"created_at": "2022-09-04T14:39:10.608334Z",
"structure_string": "Ga3 Pb1\n1.0\n0.000000 3.602232 3.602232\n3.602232 0.000000 3.602232\n3.602232 3.602232 0.000000\nGa Pb\n3 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Pb"
],
"chemical_system": "Ga-Pb",
"density": 7.395753870995987,
"density_atomic": 0.042787307271044864,
"volume": 93.48566794963726,
"volume_molar": 14.074596285883405,
"formula_full": "Ga3 Pb1",
"formula_reduced": "Ga3Pb",
"formula_anonymous": "AB3",
"energy": -12.42513276,
"energy_per_atom": -3.10628319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.42513276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.606000Z",
"spacegroup": 225
},
{
"id": "mp-865579",
"created_at": "2022-09-04T14:39:10.610793Z",
"structure_string": "Li2 Er1 In1\n1.0\n0.000000 3.422665 3.422665\n3.422665 0.000000 3.422665\n3.422665 3.422665 0.000000\nLi Er In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Er",
"In"
],
"chemical_system": "Er-In-Li",
"density": 6.128546302541236,
"density_atomic": 0.04988119097690576,
"volume": 80.19054721151186,
"volume_molar": 12.072969073228746,
"formula_full": "Li2 Er1 In1",
"formula_reduced": "Li2ErIn",
"formula_anonymous": "ABC2",
"energy": -12.21472587,
"energy_per_atom": -3.0536814675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.21472587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.994000Z",
"spacegroup": 225
},
{
"id": "mp-540962",
"created_at": "2022-09-04T14:39:10.611867Z",
"structure_string": "K2 La2 P8 O24\n1.0\n8.655124 0.000000 0.000000\n0.000000 7.408108 0.000000\n0.000000 0.284944 8.185866\nK La P O\n2 2 8 24\ndirect\n0.055301 0.272926 0.281289 K\n0.555301 0.727074 0.718711 K\n0.248101 0.765497 0.242244 La\n0.748101 0.234503 0.757756 La\n0.323976 0.103745 0.892782 P\n0.823976 0.896255 0.107218 P\n0.124586 0.433891 0.900398 P\n0.624586 0.566109 0.099602 P\n0.495285 0.376414 0.394141 P\n0.995285 0.623586 0.605859 P\n0.100764 0.001847 0.619070 P\n0.600764 0.998153 0.380930 P\n0.482741 0.085182 0.822192 O\n0.982741 0.914818 0.177808 O\n0.277100 0.313535 0.868359 O\n0.777100 0.686465 0.131641 O\n0.203203 0.992445 0.783049 O\n0.703203 0.007555 0.216951 O\n0.001690 0.168418 0.612091 O\n0.501690 0.831582 0.387909 O\n0.484458 0.683135 0.075135 O\n0.984458 0.316865 0.924865 O\n0.158146 0.560311 0.035661 O\n0.658146 0.439689 0.964339 O\n0.200702 0.969947 0.472778 O\n0.700702 0.030053 0.527222 O\n0.988156 0.832142 0.656013 O\n0.488156 0.167858 0.343987 O\n0.128775 0.546091 0.728386 O\n0.628775 0.453909 0.271614 O\n0.342429 0.458932 0.348683 O\n0.842429 0.541068 0.651317 O\n0.293421 0.040000 0.066133 O\n0.793421 0.960000 0.933867 O\n0.054367 0.610366 0.434605 O\n0.554367 0.389634 0.565395 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"La",
"P",
"O"
],
"chemical_system": "K-La-O-P",
"density": 3.12511150884791,
"density_atomic": 0.06858944207930921,
"volume": 524.8621203008707,
"volume_molar": 8.77998213345527,
"formula_full": "K2 La2 P8 O24",
"formula_reduced": "KLa(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.70184733,
"energy_per_atom": -7.769495759166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.21384733,
"band_gap": 4.8558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.754000Z",
"spacegroup": 4
},
{
"id": "mp-1348904",
"created_at": "2022-09-04T14:39:10.612470Z",
"structure_string": "Ta8 Cu8 O32\n1.0\n8.998453 0.000000 0.000000\n0.000000 6.502003 0.000000\n0.000000 0.374066 11.730661\nTa Cu O\n8 8 32\ndirect\n0.576320 0.910797 0.873850 Ta\n0.923680 0.910797 0.373850 Ta\n0.895319 0.392194 0.143593 Ta\n0.076320 0.089203 0.626150 Ta\n0.104681 0.607806 0.856407 Ta\n0.395319 0.607806 0.356407 Ta\n0.604681 0.392194 0.643593 Ta\n0.423680 0.089203 0.126150 Ta\n0.886442 0.178242 0.889985 Cu\n0.956470 0.627379 0.610319 Cu\n0.043530 0.372621 0.389681 Cu\n0.113558 0.821758 0.110015 Cu\n0.613558 0.178242 0.389985 Cu\n0.543530 0.627379 0.110319 Cu\n0.386442 0.821758 0.610015 Cu\n0.456470 0.372621 0.889681 Cu\n0.714484 0.930901 0.371878 O\n0.014763 0.361431 0.587436 O\n0.345500 0.811889 0.457699 O\n0.845500 0.188111 0.042301 O\n0.785516 0.930901 0.871878 O\n0.285516 0.069099 0.628122 O\n0.924664 0.899381 0.566876 O\n0.070476 0.542352 0.115169 O\n0.429524 0.542352 0.615169 O\n0.116119 0.722176 0.701891 O\n0.616119 0.277824 0.798109 O\n0.929524 0.457648 0.884831 O\n0.075336 0.100619 0.433124 O\n0.484683 0.118117 0.275454 O\n0.751275 0.580662 0.625625 O\n0.748725 0.580662 0.125625 O\n0.984683 0.881883 0.224546 O\n0.570476 0.457648 0.384831 O\n0.515317 0.881883 0.724546 O\n0.654500 0.188111 0.542301 O\n0.485237 0.361431 0.087436 O\n0.883881 0.277824 0.298109 O\n0.214484 0.069099 0.128122 O\n0.575336 0.899381 0.066876 O\n0.154500 0.811889 0.957699 O\n0.251275 0.419338 0.874375 O\n0.985237 0.638569 0.412564 O\n0.514763 0.638569 0.912564 O\n0.424664 0.100619 0.933124 O\n0.248725 0.419338 0.374375 O\n0.383881 0.722176 0.201891 O\n0.015317 0.118117 0.775454 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta",
"density": 5.970968167956245,
"density_atomic": 0.06993647434283402,
"volume": 686.3371431150543,
"volume_molar": 8.610872676364838,
"formula_full": "Ta8 Cu8 O32",
"formula_reduced": "TaCuO4",
"formula_anonymous": "ABC4",
"energy": -385.68789443,
"energy_per_atom": -8.035164467291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.70389443,
"band_gap": 0.2219999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.099000Z",
"spacegroup": 14
},
{
"id": "mp-11055",
"created_at": "2022-09-04T14:39:10.616967Z",
"structure_string": "Cs16 Sn16\n1.0\n-6.179782 6.179782 10.106670\n6.179782 -6.179782 10.106670\n6.179782 6.179782 -10.106670\nCs Sn\n16 16\ndirect\n0.379002 0.879002 0.258003 Cs\n0.629002 0.870998 0.000000 Cs\n0.870998 0.629002 0.000000 Cs\n0.620998 0.120998 0.741997 Cs\n0.370998 0.370998 0.241997 Cs\n0.120998 0.379002 0.500000 Cs\n0.879002 0.620998 0.500000 Cs\n0.129002 0.129002 0.758003 Cs\n0.625000 0.234545 0.109545 Cs\n0.984545 0.375000 0.109545 Cs\n0.265455 0.875000 0.890455 Cs\n0.125000 0.515455 0.890455 Cs\n0.125000 0.015455 0.390455 Cs\n0.765455 0.875000 0.390455 Cs\n0.484545 0.375000 0.609545 Cs\n0.625000 0.734545 0.609545 Cs\n0.093112 0.758886 0.457289 Sn\n0.864176 0.198402 0.457289 Sn\n0.741114 0.406888 0.542711 Sn\n0.156888 0.114176 0.165774 Sn\n0.948402 0.991114 0.834226 Sn\n0.508886 0.551598 0.165774 Sn\n0.385824 0.343112 0.834226 Sn\n0.301598 0.635824 0.542711 Sn\n0.656888 0.491114 0.042711 Sn\n0.885824 0.051598 0.042711 Sn\n0.008886 0.843112 0.957289 Sn\n0.593112 0.135824 0.334226 Sn\n0.801598 0.258886 0.665774 Sn\n0.241114 0.698402 0.334226 Sn\n0.364176 0.906888 0.665774 Sn\n0.448402 0.614176 0.957289 Sn\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Cs",
"Sn"
],
"chemical_system": "Cs-Sn",
"density": 4.33004092608208,
"density_atomic": 0.02072695914780454,
"volume": 1543.8830062725112,
"volume_molar": 29.054627439828206,
"formula_full": "Cs16 Sn16",
"formula_reduced": "CsSn",
"formula_anonymous": "AB",
"energy": -88.01873856,
"energy_per_atom": -2.75058558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.01873856,
"band_gap": 0.7471999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.468000Z",
"spacegroup": 142
},
{
"id": "mp-705519",
"created_at": "2022-09-04T14:39:10.624865Z",
"structure_string": "Ni15 O16\n1.0\n-4.201254 4.201254 4.201254\n4.201254 -4.201254 4.201254\n4.201254 4.201254 -4.201254\nNi O\n15 16\ndirect\n0.245918 0.754082 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.491835 0.245918 0.245918 Ni\n0.754082 0.000000 0.245918 Ni\n0.000000 0.754082 0.245918 Ni\n0.000000 0.500000 0.500000 Ni\n0.245918 0.491835 0.245918 Ni\n0.245918 0.245918 0.491835 Ni\n0.500000 0.000000 0.500000 Ni\n0.508165 0.754082 0.754082 Ni\n0.754082 0.754082 0.508165 Ni\n0.754082 0.508165 0.754082 Ni\n0.000000 0.245918 0.754082 Ni\n0.245918 0.000000 0.754082 Ni\n0.754082 0.245918 0.000000 Ni\n0.730841 0.730841 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.269159 0.269159 O\n0.269159 0.269159 0.000000 O\n0.269159 0.000000 0.269159 O\n0.500000 0.750000 0.250000 O\n0.500000 0.500000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.730841 0.730841 O\n0.250000 0.750000 0.500000 O\n0.250000 0.500000 0.750000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.000000 0.000000 O\n0.730841 0.000000 0.730841 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 6.361803161821139,
"density_atomic": 0.10451169362733027,
"volume": 296.6175259826941,
"volume_molar": 5.762169333389488,
"formula_full": "Ni15 O16",
"formula_reduced": "Ni15O16",
"formula_anonymous": "A15B16",
"energy": -201.24583164,
"energy_per_atom": -6.491801020645162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.13883164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.385000Z",
"spacegroup": 229
},
{
"id": "mp-1218956",
"created_at": "2022-09-04T14:39:10.627849Z",
"structure_string": "Sr20 P12 Br1 O48 F3\n1.0\n-7.347271 0.000000 0.000000\n-0.001182 9.928272 0.000000\n-0.000013 0.004180 -17.198971\nSr P Br O F\n20 12 1 48 3\ndirect\n0.500568 0.501976 0.167819 Sr\n0.501179 0.997952 0.665591 Sr\n0.002352 0.994305 0.332325 Sr\n0.004451 0.504589 0.834872 Sr\n0.502136 0.999064 0.336503 Sr\n0.505225 0.501052 0.830155 Sr\n0.995957 0.500612 0.166567 Sr\n0.996859 0.999169 0.666684 Sr\n0.251357 0.616753 0.376008 Sr\n0.255204 0.125834 0.862550 Sr\n0.258110 0.734509 0.005416 Sr\n0.249482 0.253081 0.504092 Sr\n0.255898 0.141152 0.131952 Sr\n0.251061 0.629442 0.620131 Sr\n0.748216 0.881795 0.123608 Sr\n0.750358 0.383505 0.624004 Sr\n0.750651 0.747239 0.496707 Sr\n0.747710 0.241958 0.997003 Sr\n0.750360 0.371551 0.379946 Sr\n0.747943 0.874239 0.878832 Sr\n0.250075 0.287431 0.317712 P\n0.248362 0.782955 0.814102 P\n0.248268 0.829962 0.201806 P\n0.250268 0.332619 0.697162 P\n0.249794 0.884161 0.485908 P\n0.248544 0.383134 0.983273 P\n0.750384 0.217657 0.187591 P\n0.750537 0.713491 0.684679 P\n0.749695 0.670597 0.301175 P\n0.750915 0.171959 0.797088 P\n0.750160 0.609820 0.015430 P\n0.750622 0.116075 0.513970 P\n0.079657 0.000574 0.999971 Br\n0.420804 0.293343 0.370966 O\n0.412221 0.792325 0.871553 O\n0.411581 0.911998 0.168217 O\n0.421388 0.408921 0.667680 O\n0.421591 0.803265 0.460951 O\n0.410178 0.289045 0.960962 O\n0.923463 0.218744 0.135383 O\n0.922589 0.713805 0.631826 O\n0.922585 0.592315 0.327558 O\n0.923328 0.092201 0.822576 O\n0.924495 0.685477 0.042525 O\n0.921475 0.197372 0.540002 O\n0.580136 0.217771 0.133340 O\n0.580452 0.712009 0.630648 O\n0.579570 0.590434 0.328827 O\n0.580836 0.090237 0.824214 O\n0.581802 0.692094 0.043785 O\n0.578762 0.196792 0.539229 O\n0.078857 0.293191 0.370543 O\n0.070188 0.768743 0.861924 O\n0.069548 0.908341 0.184989 O\n0.079299 0.409492 0.668099 O\n0.079104 0.802685 0.459836 O\n0.068708 0.319434 0.954021 O\n0.251461 0.148593 0.274343 O\n0.268012 0.650723 0.765073 O\n0.268227 0.823211 0.292443 O\n0.251441 0.336441 0.788279 O\n0.249763 0.021582 0.441626 O\n0.271156 0.519710 0.938069 O\n0.747980 0.352031 0.234660 O\n0.747180 0.848201 0.732204 O\n0.747019 0.674812 0.210002 O\n0.748143 0.175477 0.706459 O\n0.744925 0.471084 0.058077 O\n0.750184 0.978321 0.558370 O\n0.249983 0.405346 0.257711 O\n0.245826 0.909105 0.759933 O\n0.245961 0.685829 0.165788 O\n0.249908 0.183546 0.668191 O\n0.247326 0.409366 0.072619 O\n0.248615 0.906601 0.575738 O\n0.747910 0.092332 0.241804 O\n0.751985 0.589342 0.739879 O\n0.749553 0.815615 0.335747 O\n0.749313 0.315743 0.832622 O\n0.752239 0.093578 0.424416 O\n0.747266 0.593321 0.925588 O\n0.250254 0.499615 0.500047 F\n0.652777 0.998636 0.000104 F\n0.750275 0.501590 0.499924 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.009034634734957,
"density_atomic": 0.06695408760244018,
"volume": 1254.5910639358572,
"volume_molar": 8.994433313404631,
"formula_full": "Sr20 P12 Br1 O48 F3",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -628.55172096,
"energy_per_atom": -7.482758582857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.65572096,
"band_gap": 5.1025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.029000Z",
"spacegroup": 1
},
{
"id": "mp-556040",
"created_at": "2022-09-04T14:39:10.628450Z",
"structure_string": "Ca8 S16 Cl16 O48\n1.0\n9.389647 0.000000 0.000000\n0.000000 10.446264 0.000000\n0.000000 0.000000 17.638126\nCa S Cl O\n8 16 16 48\ndirect\n0.639019 0.401947 0.371618 Ca\n0.860981 0.901947 0.628382 Ca\n0.639019 0.901947 0.128382 Ca\n0.139019 0.098053 0.371618 Ca\n0.360981 0.598053 0.628382 Ca\n0.139019 0.598053 0.128382 Ca\n0.860981 0.401947 0.871618 Ca\n0.360981 0.098053 0.871618 Ca\n0.031918 0.649603 0.746419 S\n0.221519 0.387210 0.969076 S\n0.968082 0.350397 0.253581 S\n0.468082 0.149603 0.253581 S\n0.278481 0.387210 0.469076 S\n0.221519 0.887210 0.530924 S\n0.968082 0.850397 0.246419 S\n0.468082 0.649603 0.246419 S\n0.031918 0.149603 0.753581 S\n0.778481 0.112790 0.469076 S\n0.721519 0.612790 0.530924 S\n0.278481 0.887210 0.030924 S\n0.531918 0.350397 0.753581 S\n0.531918 0.850397 0.746419 S\n0.721519 0.112790 0.969076 S\n0.778481 0.612790 0.030924 S\n0.858262 0.487766 0.583625 Cl\n0.380853 0.256979 0.167926 Cl\n0.358262 0.012234 0.583625 Cl\n0.619147 0.243021 0.667926 Cl\n0.880853 0.743021 0.332074 Cl\n0.619147 0.743021 0.832074 Cl\n0.119147 0.256979 0.667926 Cl\n0.119147 0.756979 0.832074 Cl\n0.880853 0.243021 0.167926 Cl\n0.141738 0.012234 0.083625 Cl\n0.641738 0.987766 0.416375 Cl\n0.858262 0.987766 0.916375 Cl\n0.141738 0.512234 0.416375 Cl\n0.358262 0.512234 0.916375 Cl\n0.641738 0.487766 0.083625 Cl\n0.380853 0.756979 0.332074 Cl\n0.785331 0.238867 0.958674 O\n0.562256 0.237446 0.293392 O\n0.956760 0.546734 0.784941 O\n0.280013 0.429843 0.548005 O\n0.085621 0.903761 0.569514 O\n0.719987 0.570157 0.451995 O\n0.543240 0.046734 0.215059 O\n0.914379 0.596239 0.069514 O\n0.085621 0.403761 0.930486 O\n0.847824 0.394221 0.298920 O\n0.285331 0.761133 0.541326 O\n0.543240 0.546734 0.284941 O\n0.780013 0.570157 0.951995 O\n0.414379 0.403761 0.430486 O\n0.956760 0.046734 0.715059 O\n0.562256 0.737446 0.206608 O\n0.585621 0.096239 0.930486 O\n0.152176 0.605779 0.701080 O\n0.043240 0.453266 0.215059 O\n0.714669 0.738867 0.041326 O\n0.152176 0.105779 0.798920 O\n0.285331 0.261133 0.958674 O\n0.347824 0.605779 0.201080 O\n0.785331 0.738867 0.541326 O\n0.914379 0.096239 0.430486 O\n0.437744 0.762554 0.706608 O\n0.062256 0.262554 0.293392 O\n0.414379 0.903761 0.069514 O\n0.219987 0.929843 0.451995 O\n0.437744 0.262554 0.793392 O\n0.219987 0.429843 0.048005 O\n0.585621 0.596239 0.569514 O\n0.714669 0.238867 0.458674 O\n0.280013 0.929843 0.951995 O\n0.456760 0.953266 0.784941 O\n0.214669 0.261133 0.458674 O\n0.652176 0.394221 0.798920 O\n0.062256 0.762554 0.206608 O\n0.043240 0.953266 0.284941 O\n0.719987 0.070157 0.048005 O\n0.214669 0.761133 0.041326 O\n0.652176 0.894221 0.701080 O\n0.937744 0.237446 0.793392 O\n0.937744 0.737446 0.706608 O\n0.847824 0.894221 0.201080 O\n0.456760 0.453266 0.715059 O\n0.780013 0.070157 0.548005 O\n0.347824 0.105779 0.298920 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"S",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-S",
"density": 2.081721170350627,
"density_atomic": 0.05086510774496774,
"volume": 1730.0661278694754,
"volume_molar": 11.839433802429705,
"formula_full": "Ca8 S16 Cl16 O48",
"formula_reduced": "CaS2(ClO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -531.34431582,
"energy_per_atom": -6.038003588863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.54431582000007,
"band_gap": 4.6536,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.012000Z",
"spacegroup": 61
},
{
"id": "mp-570887",
"created_at": "2022-09-04T14:39:10.630020Z",
"structure_string": "K4 Ag4 Sn2 Se8\n1.0\n6.017349 0.000000 0.000000\n0.000000 7.691267 0.000000\n0.000000 5.041886 11.413933\nK Ag Sn Se\n4 4 2 8\ndirect\n0.521577 0.000000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.478423 0.000000 0.750000 K\n0.000000 0.000000 0.500000 K\n0.750027 0.500949 0.031862 Ag\n0.249973 0.500949 0.531862 Ag\n0.249973 0.499051 0.968138 Ag\n0.750027 0.499051 0.468138 Ag\n0.249203 0.500000 0.250000 Sn\n0.750797 0.500000 0.750000 Sn\n0.030875 0.733204 0.311394 Se\n0.529813 0.266670 0.926419 Se\n0.470187 0.733330 0.073581 Se\n0.529813 0.733330 0.573581 Se\n0.030875 0.266796 0.188606 Se\n0.470187 0.266670 0.426419 Se\n0.969125 0.733204 0.811394 Se\n0.969125 0.266796 0.688606 Se\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-K-Se-Sn",
"density": 4.57994335662116,
"density_atomic": 0.03407486134657616,
"volume": 528.2486645190307,
"volume_molar": 17.673265633420115,
"formula_full": "K4 Ag4 Sn2 Se8",
"formula_reduced": "K2Ag2SnSe4",
"formula_anonymous": "AB2C2D4",
"energy": -67.01230584,
"energy_per_atom": -3.72290588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.23630584,
"band_gap": 0.8472000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.657000Z",
"spacegroup": 13
}
]
}