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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10170",
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"results": [
{
"id": "mp-17501",
"created_at": "2022-09-04T14:47:59.851371Z",
"structure_string": "Ba4 Sc8 Te16\n1.0\n4.321639 0.000000 0.000000\n0.000000 13.468695 0.000000\n0.000000 0.000000 15.709489\nBa Sc Te\n4 8 16\ndirect\n0.250000 0.237770 0.328210 Ba\n0.750000 0.762230 0.671790 Ba\n0.250000 0.737770 0.171790 Ba\n0.750000 0.262230 0.828210 Ba\n0.250000 0.556369 0.389969 Sc\n0.750000 0.443631 0.610031 Sc\n0.250000 0.056369 0.110031 Sc\n0.750000 0.943631 0.889969 Sc\n0.750000 0.419914 0.096510 Sc\n0.250000 0.580086 0.903490 Sc\n0.750000 0.919914 0.403490 Sc\n0.250000 0.080086 0.596510 Sc\n0.750000 0.028271 0.715242 Te\n0.250000 0.971729 0.284758 Te\n0.750000 0.528271 0.784758 Te\n0.250000 0.471729 0.215242 Te\n0.750000 0.413082 0.426393 Te\n0.250000 0.586918 0.573607 Te\n0.750000 0.913082 0.073607 Te\n0.250000 0.086918 0.926393 Te\n0.750000 0.203205 0.149448 Te\n0.250000 0.796795 0.850552 Te\n0.750000 0.703205 0.350552 Te\n0.250000 0.296795 0.649448 Te\n0.750000 0.121504 0.474068 Te\n0.250000 0.878496 0.525932 Te\n0.750000 0.621504 0.025932 Te\n0.250000 0.378496 0.974068 Te\n",
"nsites": 28,
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"elements": [
"Ba",
"Sc",
"Te"
],
"chemical_system": "Ba-Sc-Te",
"density": 5.358173752532896,
"density_atomic": 0.030621183241582025,
"volume": 914.3996748622505,
"volume_molar": 19.66658411756681,
"formula_full": "Ba4 Sc8 Te16",
"formula_reduced": "Ba(ScTe2)2",
"formula_anonymous": "AB2C4",
"energy": -154.60906986,
"energy_per_atom": -5.521752495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -147.85706986,
"band_gap": 0.3053999999999996,
"is_gap_direct": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.113000Z",
"spacegroup": 62
},
{
"id": "mp-1078164",
"created_at": "2022-09-04T14:41:52.730334Z",
"structure_string": "Ba3 Sc4\n1.0\n8.458304 -2.968721 0.000000\n8.458304 2.968721 0.000000\n7.416334 0.000000 5.035297\nBa Sc\n3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.575315 0.575315 0.575315 Ba\n0.424685 0.424685 0.424685 Ba\n0.846187 0.846187 0.846187 Sc\n0.153813 0.153813 0.153813 Sc\n0.720184 0.720184 0.720184 Sc\n0.279816 0.279816 0.279816 Sc\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Ba",
"Sc"
],
"chemical_system": "Ba-Sc",
"density": 3.8861513176921623,
"density_atomic": 0.027681541934294618,
"volume": 252.87608676624012,
"volume_molar": 21.75507699063245,
"formula_full": "Ba3 Sc4",
"formula_reduced": "Ba3Sc4",
"formula_anonymous": "A3B4",
"energy": -28.20839597,
"energy_per_atom": -4.029770852857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.20839597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2154321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.494000Z",
"spacegroup": 166
},
{
"id": "mp-1079149",
"created_at": "2022-09-04T14:41:00.492225Z",
"structure_string": "Ba4 Zn2 Sb4\n1.0\n-3.530365 3.635723 7.125271\n3.530365 -3.635723 7.125271\n3.530365 3.635723 -7.125271\nBa Zn Sb\n4 2 4\ndirect\n0.659699 0.863513 0.796185 Ba\n0.340301 0.136487 0.203815 Ba\n0.932672 0.636487 0.296185 Ba\n0.067328 0.363513 0.703815 Ba\n0.500000 0.250000 0.750000 Zn\n0.500000 0.750000 0.250000 Zn\n0.404596 0.610679 0.793918 Sb\n0.595404 0.389321 0.206082 Sb\n0.183239 0.889321 0.293918 Sb\n0.816761 0.110679 0.706082 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Sb"
],
"chemical_system": "Ba-Sb-Zn",
"density": 5.297975563001012,
"density_atomic": 0.027335575740261523,
"volume": 365.8236466287916,
"volume_molar": 22.030414933350826,
"formula_full": "Ba4 Zn2 Sb4",
"formula_reduced": "Ba2ZnSb2",
"formula_anonymous": "AB2C2",
"energy": -36.21798104,
"energy_per_atom": -3.621798104,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -35.44998104,
"band_gap": 0.2922000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.717000Z",
"spacegroup": 72
},
{
"id": "mp-1228651",
"created_at": "2022-09-04T14:42:05.734040Z",
"structure_string": "Ba1 Zn2 Sb2\n1.0\n-2.349745 2.349745 10.532410\n2.349745 -2.349745 10.532410\n2.349745 2.349745 -10.532410\nBa Zn Sb\n1 2 2\ndirect\n0.870965 0.870965 0.000000 Ba\n0.746666 0.246666 0.500000 Zn\n0.246666 0.746666 0.500000 Zn\n0.682205 0.682205 0.000000 Sb\n0.333297 0.333297 0.000000 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Sb"
],
"chemical_system": "Ba-Sb-Zn",
"density": 3.6526292412847186,
"density_atomic": 0.021495165237714275,
"volume": 232.61044726593985,
"volume_molar": 28.016257113640943,
"formula_full": "Ba1 Zn2 Sb2",
"formula_reduced": "Ba(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy": -14.687336,
"energy_per_atom": -2.9374672,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.303336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.974000Z",
"spacegroup": 107
},
{
"id": "mp-1205765",
"created_at": "2022-09-04T14:39:48.794500Z",
"structure_string": "Ba2 Zn2 Sb4\n1.0\n-2.264018 2.264018 12.163101\n2.264018 -2.264018 12.163101\n2.264018 2.264018 -12.163101\nBa Zn Sb\n2 2 4\ndirect\n0.116610 0.116610 0.000000 Ba\n0.883390 0.883390 0.000000 Ba\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.317690 0.317690 0.000000 Sb\n0.682310 0.682310 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Sb"
],
"chemical_system": "Ba-Sb-Zn",
"density": 5.94290935717588,
"density_atomic": 0.03207937747409756,
"volume": 249.381397954483,
"volume_molar": 18.77262351759341,
"formula_full": "Ba2 Zn2 Sb4",
"formula_reduced": "BaZnSb2",
"formula_anonymous": "ABC2",
"energy": -28.44110707,
"energy_per_atom": -3.55513838375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.67310707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.520000Z",
"spacegroup": 139
},
{
"id": "mp-14207",
"created_at": "2022-09-04T14:44:26.253011Z",
"structure_string": "Ba4 Zn8 Sb8\n1.0\n4.560167 0.000000 0.000000\n0.000000 10.710265 0.000000\n0.000000 0.000000 11.766505\nBa Zn Sb\n4 8 8\ndirect\n0.250000 0.747076 0.320072 Ba\n0.750000 0.252924 0.679928 Ba\n0.250000 0.247076 0.179928 Ba\n0.750000 0.752924 0.820072 Ba\n0.750000 0.402773 0.952601 Zn\n0.250000 0.597227 0.047399 Zn\n0.250000 0.097227 0.452601 Zn\n0.750000 0.902773 0.547399 Zn\n0.750000 0.945765 0.120021 Zn\n0.250000 0.054235 0.879979 Zn\n0.750000 0.445765 0.379979 Zn\n0.250000 0.554235 0.620021 Zn\n0.750000 0.650177 0.534814 Sb\n0.250000 0.349823 0.465186 Sb\n0.250000 0.849823 0.034814 Sb\n0.750000 0.150177 0.965186 Sb\n0.750000 0.525622 0.162233 Sb\n0.250000 0.474378 0.837767 Sb\n0.750000 0.025622 0.337767 Sb\n0.250000 0.974378 0.662233 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Sb"
],
"chemical_system": "Ba-Sb-Zn",
"density": 5.9137961682145965,
"density_atomic": 0.034801787266321015,
"volume": 574.6831289712165,
"volume_molar": 17.304113475309503,
"formula_full": "Ba4 Zn8 Sb8",
"formula_reduced": "Ba(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy": -62.96296031,
"energy_per_atom": -3.1481480155,
"energy_above_hull": null,
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"energy_uncorrected": -61.42696031,
"band_gap": 0.0,
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"total_magnetization": 0.0010231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.577000Z",
"spacegroup": 62
},
{
"id": "mp-18291",
"created_at": "2022-09-04T14:41:57.407630Z",
"structure_string": "Ba8 Sb8 Te24\n1.0\n4.617072 0.000000 0.000000\n0.000000 17.357667 0.000000\n0.000000 0.000000 18.358502\nBa Sb Te\n8 8 24\ndirect\n0.258350 0.540151 0.666294 Ba\n0.758350 0.959849 0.333706 Ba\n0.741650 0.040151 0.833706 Ba\n0.241650 0.459849 0.166294 Ba\n0.262574 0.396027 0.904503 Ba\n0.762574 0.103973 0.095497 Ba\n0.737426 0.896027 0.595497 Ba\n0.237426 0.603973 0.404503 Ba\n0.775404 0.281176 0.699550 Sb\n0.275404 0.218824 0.300450 Sb\n0.224596 0.781176 0.800450 Sb\n0.724596 0.718824 0.199550 Sb\n0.729124 0.632309 0.970918 Sb\n0.229124 0.867691 0.029082 Sb\n0.270876 0.132309 0.529082 Sb\n0.770876 0.367691 0.470918 Sb\n0.752145 0.475102 0.025385 Te\n0.252145 0.024898 0.974615 Te\n0.247855 0.975102 0.474615 Te\n0.747855 0.524898 0.525385 Te\n0.691545 0.288324 0.191852 Te\n0.191545 0.211676 0.808148 Te\n0.308455 0.788324 0.308148 Te\n0.808455 0.711676 0.691852 Te\n0.279512 0.681165 0.091963 Te\n0.779512 0.818835 0.908037 Te\n0.720488 0.181165 0.408037 Te\n0.220488 0.318835 0.591963 Te\n0.212845 0.736808 0.558677 Te\n0.712845 0.763192 0.441323 Te\n0.787155 0.236808 0.941323 Te\n0.287155 0.263192 0.058677 Te\n0.238192 0.397306 0.368394 Te\n0.738192 0.102694 0.631606 Te\n0.761808 0.897306 0.131606 Te\n0.261808 0.602694 0.868394 Te\n0.739089 0.567042 0.267027 Te\n0.239089 0.932958 0.732973 Te\n0.260911 0.067042 0.232973 Te\n0.760911 0.432958 0.767027 Te\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Te"
],
"chemical_system": "Ba-Sb-Te",
"density": 5.795653649103471,
"density_atomic": 0.02718721681789024,
"volume": 1471.2796925089608,
"volume_molar": 22.150633514046202,
"formula_full": "Ba8 Sb8 Te24",
"formula_reduced": "BaSbTe3",
"formula_anonymous": "ABC3",
"energy": -165.47172108,
"energy_per_atom": -4.136793027,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:32.863000Z",
"spacegroup": 19
},
{
"id": "mp-29087",
"created_at": "2022-09-04T14:39:11.322534Z",
"structure_string": "Ba8 Sn12 Sb24\n1.0\n4.493585 0.000000 0.000000\n0.000000 13.615608 0.000000\n0.000000 0.000000 25.008580\nBa Sn Sb\n8 12 24\ndirect\n0.250000 0.048564 0.579231 Ba\n0.750000 0.951436 0.420769 Ba\n0.250000 0.548564 0.920769 Ba\n0.750000 0.451436 0.079231 Ba\n0.250000 0.130235 0.891509 Ba\n0.750000 0.869765 0.108491 Ba\n0.250000 0.630235 0.608491 Ba\n0.750000 0.369765 0.391509 Ba\n0.250000 0.819723 0.901975 Sn\n0.250000 0.319723 0.598025 Sn\n0.750000 0.680277 0.401975 Sn\n0.750000 0.180277 0.098025 Sn\n0.250000 0.194631 0.234221 Sn\n0.750000 0.805369 0.765779 Sn\n0.250000 0.694631 0.265779 Sn\n0.750000 0.305369 0.734221 Sn\n0.750000 0.458502 0.250529 Sn\n0.250000 0.541498 0.749471 Sn\n0.750000 0.958502 0.249471 Sn\n0.250000 0.041498 0.750529 Sn\n0.750000 0.070383 0.997070 Sb\n0.250000 0.929617 0.002930 Sb\n0.750000 0.570383 0.502930 Sb\n0.250000 0.429617 0.497070 Sb\n0.750000 0.934848 0.855915 Sb\n0.250000 0.565152 0.355915 Sb\n0.250000 0.065152 0.144085 Sb\n0.750000 0.434848 0.644085 Sb\n0.750000 0.338840 0.922016 Sb\n0.250000 0.661160 0.077984 Sb\n0.750000 0.838840 0.577984 Sb\n0.250000 0.161160 0.422016 Sb\n0.750000 0.199040 0.497638 Sb\n0.250000 0.800960 0.502362 Sb\n0.750000 0.699040 0.002362 Sb\n0.250000 0.300960 0.997638 Sb\n0.750000 0.151032 0.303338 Sb\n0.250000 0.848968 0.696662 Sb\n0.750000 0.651032 0.196662 Sb\n0.250000 0.348968 0.803338 Sb\n0.750000 0.115983 0.684967 Sb\n0.250000 0.884017 0.315033 Sb\n0.750000 0.615983 0.815033 Sb\n0.250000 0.384017 0.184967 Sb\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Sn",
"Sb"
],
"chemical_system": "Ba-Sb-Sn",
"density": 5.90959797064918,
"density_atomic": 0.028756342195076442,
"volume": 1530.0972460792848,
"volume_molar": 20.941956800858666,
"formula_full": "Ba8 Sn12 Sb24",
"formula_reduced": "Ba2(SnSb2)3",
"formula_anonymous": "A2B3C6",
"energy": -185.52805175,
"energy_per_atom": -4.216546630681818,
"energy_above_hull": null,
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"energy_uncorrected": -180.92005175,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0453526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 62
},
{
"id": "mp-1196887",
"created_at": "2022-09-04T14:46:11.615028Z",
"structure_string": "Ba8 Si2 Sb4 Se22\n1.0\n4.779848 -13.020116 0.000000\n4.779848 13.020116 0.000000\n0.000000 0.000000 8.926947\nBa Si Sb Se\n8 2 4 22\ndirect\n0.962522 0.542587 0.999231 Ba\n0.457413 0.037478 0.999231 Ba\n0.037478 0.457413 0.499231 Ba\n0.542587 0.962522 0.499231 Ba\n0.786650 0.706533 0.239180 Ba\n0.293467 0.213350 0.239180 Ba\n0.213350 0.293467 0.739180 Ba\n0.706533 0.786650 0.739180 Ba\n0.920494 0.079506 0.407248 Si\n0.079506 0.920494 0.907248 Si\n0.351061 0.648939 0.068837 Sb\n0.648939 0.351061 0.568837 Sb\n0.855757 0.144243 0.069650 Sb\n0.144243 0.855757 0.569650 Sb\n0.616993 0.383007 0.095072 Se\n0.383007 0.616993 0.595072 Se\n0.555549 0.444451 0.893276 Se\n0.444451 0.555549 0.393276 Se\n0.527004 0.472996 0.522220 Se\n0.472996 0.527004 0.022220 Se\n0.733463 0.266537 0.725977 Se\n0.266537 0.733463 0.225977 Se\n0.881131 0.552092 0.394926 Se\n0.447908 0.118869 0.394926 Se\n0.118869 0.447908 0.894926 Se\n0.552092 0.881131 0.894926 Se\n0.768827 0.231173 0.207790 Se\n0.231173 0.768827 0.707790 Se\n0.909360 0.710604 0.759751 Se\n0.289396 0.090640 0.759751 Se\n0.090640 0.289396 0.259751 Se\n0.710604 0.909360 0.259751 Se\n0.875199 0.124801 0.625257 Se\n0.124801 0.875199 0.125257 Se\n0.004761 0.995239 0.482096 Se\n0.995239 0.004761 0.982096 Se\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Si",
"Sb",
"Se"
],
"chemical_system": "Ba-Sb-Se-Si",
"density": 5.049734973449363,
"density_atomic": 0.03239967166005793,
"volume": 1111.1223711683635,
"volume_molar": 18.587042557669026,
"formula_full": "Ba8 Si2 Sb4 Se22",
"formula_reduced": "Ba4SiSb2Se11",
"formula_anonymous": "AB2C4D11",
"energy": -170.06580362,
"energy_per_atom": -4.724050100555555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:23.557000Z",
"spacegroup": 36
},
{
"id": "mp-1194583",
"created_at": "2022-09-04T14:45:15.315845Z",
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},
{
"id": "mp-28238",
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},
{
"id": "mp-4727",
"created_at": "2022-09-04T14:40:13.527417Z",
"structure_string": "Ba8 Sb16 Se32\n1.0\n21.303774 0.000000 0.000000\n0.000000 8.781316 0.000000\n0.000000 8.624587 9.297995\nBa Sb Se\n8 16 32\ndirect\n0.204633 0.156027 0.898357 Ba\n0.704633 0.843973 0.601643 Ba\n0.795367 0.843973 0.101643 Ba\n0.295367 0.156027 0.398357 Ba\n0.805485 0.344603 0.600494 Ba\n0.305485 0.655397 0.899506 Ba\n0.194515 0.655397 0.399506 Ba\n0.694515 0.344603 0.100494 Ba\n0.034011 0.895708 0.909452 Sb\n0.534010 0.104292 0.590548 Sb\n0.965989 0.104292 0.090548 Sb\n0.465989 0.895708 0.409452 Sb\n0.005320 0.486536 0.354791 Sb\n0.505320 0.513464 0.145209 Sb\n0.994680 0.513464 0.645209 Sb\n0.494680 0.486536 0.854791 Sb\n0.387853 0.870276 0.119891 Sb\n0.887853 0.129724 0.380109 Sb\n0.612147 0.129724 0.880109 Sb\n0.112147 0.870276 0.619891 Sb\n0.378532 0.337587 0.647323 Sb\n0.878532 0.662413 0.852677 Sb\n0.621468 0.662413 0.352677 Sb\n0.121468 0.337587 0.147323 Sb\n0.145790 0.304232 0.365946 Se\n0.645790 0.695768 0.134054 Se\n0.854210 0.695768 0.634054 Se\n0.354210 0.304232 0.865946 Se\n0.075142 0.893936 0.106961 Se\n0.575142 0.106064 0.393039 Se\n0.924858 0.106064 0.893039 Se\n0.424858 0.893936 0.606961 Se\n0.652988 0.267242 0.571756 Se\n0.152988 0.732758 0.928244 Se\n0.347012 0.732758 0.428244 Se\n0.847012 0.267242 0.071756 Se\n0.466687 0.519448 0.336845 Se\n0.966687 0.480552 0.163155 Se\n0.533313 0.480552 0.663155 Se\n0.033313 0.519448 0.836845 Se\n0.086641 0.268953 0.679876 Se\n0.586641 0.731047 0.820124 Se\n0.913359 0.731047 0.320124 Se\n0.413359 0.268953 0.179876 Se\n0.937774 0.139951 0.569554 Se\n0.437774 0.860049 0.930446 Se\n0.062226 0.860049 0.430446 Se\n0.562226 0.139951 0.069554 Se\n0.728202 0.815672 0.352623 Se\n0.228202 0.184328 0.147377 Se\n0.271798 0.184328 0.647377 Se\n0.771798 0.815672 0.852623 Se\n0.218319 0.695953 0.648610 Se\n0.718319 0.304047 0.851390 Se\n0.781681 0.304047 0.351390 Se\n0.281681 0.695953 0.148610 Se\n",
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}
]
}