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{
"id": "jvasp-64547",
"created_at": "2022-09-04T14:35:57.969280Z",
"updated_at": "2022-09-04T14:35:57.969304Z",
"structure_string": "Ba4 Zn1 Sb1\n1.0\n0.000000 5.006421 5.006421\n5.006421 -0.000000 5.006421\n5.006421 5.006421 0.000000\nBa Zn Sb\n4 1 1\ndirect\n0.129257 0.623581 0.623581 Ba\n0.623581 0.623581 0.623581 Ba\n0.623581 0.129257 0.623581 Ba\n0.623581 0.623581 0.129257 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sb\n",
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"elements": [
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"Zn",
"Sb"
],
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"density_atomic": 0.023907774573118247,
"volume": 250.96438740669583,
"volume_molar": 25.189047778504897,
"formula_full": "Ba4 Zn1 Sb1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-64153",
"created_at": "2022-09-04T14:36:05.797173Z",
"updated_at": "2022-09-04T14:36:05.797192Z",
"structure_string": "Ba4 Zn1 Se1\n1.0\n0.000000 4.974452 4.974452\n4.974452 -0.000000 4.974452\n4.974452 4.974452 -0.000000\nBa Zn Se\n4 1 1\ndirect\n0.128699 0.623767 0.623767 Ba\n0.623767 0.623767 0.623767 Ba\n0.623767 0.128699 0.623767 Ba\n0.623767 0.623767 0.128699 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Se\n",
"nsites": 6,
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"elements": [
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"Zn",
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],
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"volume": 246.18734765874532,
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"formula_full": "Ba4 Zn1 Se1",
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{
"id": "jvasp-64042",
"created_at": "2022-09-04T14:36:13.120190Z",
"updated_at": "2022-09-04T14:36:13.120215Z",
"structure_string": "Ba4 Zn1 Si1\n1.0\n-0.000000 4.947853 4.947853\n4.947853 -0.000000 4.947853\n4.947853 4.947853 -0.000000\nBa Zn Si\n4 1 1\ndirect\n0.128284 0.623905 0.623905 Ba\n0.623905 0.623905 0.623905 Ba\n0.623905 0.128284 0.623905 Ba\n0.623905 0.623905 0.128284 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Si"
],
"chemical_system": "Ba-Si-Zn",
"density": 4.406018273356042,
"density_atomic": 0.024766856609100035,
"volume": 242.25924568059366,
"volume_molar": 24.315321298332616,
"formula_full": "Ba4 Zn1 Si1",
"formula_reduced": "Ba4ZnSi",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.1954421466666665,
"spacegroup": 216
},
{
"id": "jvasp-64178",
"created_at": "2022-09-04T14:36:19.439930Z",
"updated_at": "2022-09-04T14:36:19.439959Z",
"structure_string": "Ba4 Zn1 Sn1\n1.0\n-0.000000 5.022587 5.022587\n5.022587 0.000000 5.022587\n5.022587 5.022587 -0.000000\nBa Zn Sn\n4 1 1\ndirect\n0.128076 0.623975 0.623975 Ba\n0.623975 0.623975 0.623975 Ba\n0.623975 0.128076 0.623975 Ba\n0.623975 0.623975 0.128076 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Sn"
],
"chemical_system": "Ba-Sn-Zn",
"density": 4.806108720952273,
"density_atomic": 0.02367766381829978,
"volume": 253.40337822360559,
"volume_molar": 25.433846878701196,
"formula_full": "Ba4 Zn1 Sn1",
"formula_reduced": "Ba4ZnSn",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0153219899999999,
"spacegroup": 216
},
{
"id": "jvasp-66174",
"created_at": "2022-09-04T14:36:04.500881Z",
"updated_at": "2022-09-04T14:36:04.500905Z",
"structure_string": "Ba4 Zn1 Tc1\n1.0\n-0.000000 4.798614 4.798614\n4.798614 -0.000000 4.798614\n4.798614 4.798614 -0.000000\nBa Zn Tc\n4 1 1\ndirect\n0.127024 0.624324 0.624324 Ba\n0.624324 0.624324 0.624324 Ba\n0.624324 0.127024 0.624324 Ba\n0.624324 0.624324 0.127024 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Tc\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Tc"
],
"chemical_system": "Ba-Tc-Zn",
"density": 5.355361221029452,
"density_atomic": 0.027150248223205,
"volume": 220.99245467935978,
"volume_molar": 22.18079448295042,
"formula_full": "Ba4 Zn1 Tc1",
"formula_reduced": "Ba4ZnTc",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64544",
"created_at": "2022-09-04T14:35:56.793681Z",
"updated_at": "2022-09-04T14:35:56.793708Z",
"structure_string": "Ba4 Zn1 Te1\n1.0\n-0.000000 5.043025 5.043025\n5.043025 0.000000 5.043025\n5.043025 5.043025 0.000000\nBa Zn Te\n4 1 1\ndirect\n0.128550 0.623817 0.623817 Ba\n0.623817 0.623817 0.623817 Ba\n0.623817 0.128550 0.623817 Ba\n0.623817 0.623817 0.128550 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n",
"nsites": 6,
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"elements": [
"Ba",
"Zn",
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],
"chemical_system": "Ba-Te-Zn",
"density": 4.805461974386776,
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"volume": 256.5094438102613,
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"formula_full": "Ba4 Zn1 Te1",
"formula_reduced": "Ba4ZnTe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-66066",
"created_at": "2022-09-04T14:36:00.610271Z",
"updated_at": "2022-09-04T14:36:00.610302Z",
"structure_string": "Ba4 Zn1 W1\n1.0\n-0.000000 4.803156 4.803156\n4.803156 0.000000 4.803156\n4.803156 4.803156 0.000000\nBa Zn W\n4 1 1\ndirect\n0.127109 0.624297 0.624297 Ba\n0.624297 0.624297 0.624297 Ba\n0.624297 0.127109 0.624297 Ba\n0.624297 0.624297 0.127109 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 W\n",
"nsites": 6,
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"elements": [
"Ba",
"Zn",
"W"
],
"chemical_system": "Ba-W-Zn",
"density": 5.983357417061524,
"density_atomic": 0.027073298909447888,
"volume": 221.6205723605465,
"volume_molar": 22.243838034449613,
"formula_full": "Ba4 Zn1 W1",
"formula_reduced": "Ba4ZnW",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-54605",
"created_at": "2022-09-04T14:38:30.275625Z",
"updated_at": "2022-09-04T14:38:30.275642Z",
"structure_string": "Ba4 Zn2 Ag4 Se4 O4\n1.0\n0.000000 6.108202 0.019273\n6.108661 0.000000 0.000000\n0.000000 -3.022982 -10.060621\nBa Zn Ag Se O\n4 2 4 4 4\ndirect\n0.911723 0.500002 0.823446 Ba\n0.411723 -0.000002 0.823445 Ba\n0.588277 0.000002 0.176555 Ba\n0.088278 0.499998 0.176555 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.497019 0.250008 0.500006 Ag\n0.002982 0.750007 0.499994 Ag\n0.502981 0.749992 0.499994 Ag\n0.997019 0.249992 0.500006 Ag\n0.662530 0.499996 0.325046 Se\n0.162530 0.000004 0.325046 Se\n0.837470 -0.000004 0.674954 Se\n0.337470 0.500004 0.674954 Se\n0.717055 0.283032 0.000001 O\n0.217056 0.216968 0.000001 O\n0.782944 0.783032 -0.000000 O\n0.282944 0.716968 -0.000001 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Ag",
"Se",
"O"
],
"chemical_system": "Ag-Ba-O-Se-Zn",
"density": 6.6036123999956535,
"density_atomic": 0.047995469427859434,
"volume": 375.0353984359975,
"volume_molar": 12.547310885357003,
"formula_full": "Ba4 Zn2 Ag4 Se4 O4",
"formula_reduced": "Ba2ZnAg2(SeO)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 0.486910065925926,
"spacegroup": 64
},
{
"id": "jvasp-95315",
"created_at": "2022-09-04T14:36:31.781487Z",
"updated_at": "2022-09-04T14:36:31.781513Z",
"structure_string": "Ba4 Zn2 Ge4 S12 O2\n1.0\n6.473506 0.000000 0.000000\n0.000000 9.688328 0.000000\n0.000000 0.000000 9.688328\nBa Zn Ge S O\n4 2 4 12 2\ndirect\n0.500110 0.158927 0.658927 Ba\n0.499890 0.341073 0.158927 Ba\n0.500110 0.841073 0.341073 Ba\n0.499890 0.658927 0.841073 Ba\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.069589 0.873698 0.626302 Ge\n0.069589 0.126302 0.373698 Ge\n0.930412 0.373698 0.873698 Ge\n0.930412 0.626302 0.126302 Ge\n0.265377 0.634862 0.134862 S\n0.734624 0.134862 0.365138 S\n0.734624 0.865139 0.634862 S\n0.230026 0.322582 0.437131 S\n0.769975 0.437131 0.677419 S\n0.769975 0.562869 0.322582 S\n0.230026 0.677419 0.562869 S\n0.769975 0.822582 0.062869 S\n0.769975 0.177419 0.937131 S\n0.230026 0.062869 0.177419 S\n0.230026 0.937131 0.822582 S\n0.265377 0.365138 0.865139 S\n0.183167 0.000000 0.500000 O\n0.816833 0.500000 0.000000 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Ge",
"S",
"O"
],
"chemical_system": "Ba-Ge-O-S-Zn",
"density": 3.79169896030418,
"density_atomic": 0.03949790126519404,
"volume": 607.6272214784498,
"volume_molar": 15.246736072295498,
"formula_full": "Ba4 Zn2 Ge4 S12 O2",
"formula_reduced": "Ba2ZnGe2S6O",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 1.2393839783333334,
"spacegroup": 113
},
{
"id": "jvasp-97532",
"created_at": "2022-09-04T14:35:44.359429Z",
"updated_at": "2022-09-04T14:35:44.359453Z",
"structure_string": "Ba4 Zn2 H12 O12\n1.0\n6.557615 0.000000 -0.597324\n0.000000 5.737722 0.000000\n-0.918860 0.000000 9.848841\nBa Zn H O\n4 2 12 12\ndirect\n0.043701 0.502808 0.280714 Ba\n0.543700 -0.002809 0.780715 Ba\n-0.043701 0.497191 0.719285 Ba\n0.456299 0.002809 0.219286 Ba\n0.500000 0.500000 0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.754351 0.813031 0.106076 H\n0.254352 0.686968 0.606076 H\n0.245648 0.186969 0.893924 H\n0.037705 0.783882 0.988672 H\n0.537705 0.716117 0.488673 H\n0.745648 0.313031 0.393925 H\n0.462294 0.283882 0.511328 H\n-0.135091 0.288473 -0.002441 H\n0.364909 0.211527 0.497559 H\n0.135091 0.711526 0.002441 H\n0.635091 0.788473 0.502441 H\n-0.037705 0.216117 0.011328 H\n0.846330 0.290023 0.479987 O\n0.346330 0.209977 -0.020013 O\n0.581725 0.484198 0.774593 O\n0.081725 0.015802 0.274593 O\n0.418275 0.515802 0.225408 O\n0.629925 0.417398 0.216937 O\n0.129926 0.082601 0.716937 O\n0.870074 0.917398 0.283063 O\n0.370074 0.582601 0.783063 O\n0.653669 0.790023 0.020013 O\n-0.081725 -0.015802 0.725407 O\n0.153670 0.709977 0.520013 O\n",
"nsites": 30,
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"elements": [
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"H",
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],
"chemical_system": "Ba-H-O-Zn",
"density": 3.9961564632692257,
"density_atomic": 0.08165019288917297,
"volume": 367.42105484943784,
"volume_molar": 7.375537701636651,
"formula_full": "Ba4 Zn2 H12 O12",
"formula_reduced": "Ba2Zn(HO)6",
"formula_anonymous": "AB2C6D6",
"energy_above_hull": 2.2289688893333333,
"spacegroup": 14
},
{
"id": "jvasp-99128",
"created_at": "2022-09-04T14:36:14.665174Z",
"updated_at": "2022-09-04T14:36:14.665198Z",
"structure_string": "Ba4 Zn2 Si4 O14\n1.0\n6.703542 0.004534 -1.544422\n-2.014428 6.393713 -1.544422\n0.004138 0.005645 8.523321\nBa Zn Si O\n4 2 4 14\ndirect\n0.816663 0.731349 0.026330 Ba\n0.731349 0.816663 0.526330 Ba\n0.268650 0.183336 0.473670 Ba\n0.183336 0.268651 0.973670 Ba\n0.741000 0.258999 0.250000 Zn\n0.258999 0.741000 0.750000 Zn\n0.167862 0.604023 0.362611 Si\n0.395976 0.832137 0.137390 Si\n0.832137 0.395976 0.637390 Si\n0.604024 0.167863 0.862611 Si\n0.759210 0.023236 0.867049 O\n0.618452 0.325315 0.044487 O\n0.976764 0.240790 0.632951 O\n0.674685 0.381547 0.455514 O\n0.041849 0.355314 0.263912 O\n0.665273 0.334727 0.750000 O\n0.355315 0.041850 0.763912 O\n0.334727 0.665272 0.250000 O\n0.240790 0.976764 0.132951 O\n0.023236 0.759209 0.367049 O\n0.958150 0.644685 0.736088 O\n0.381548 0.674685 0.955514 O\n0.644685 0.958150 0.236088 O\n0.325315 0.618452 0.544487 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-O-Si-Zn",
"density": 4.617868031454965,
"density_atomic": 0.06566191429027483,
"volume": 365.50868580989015,
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"formula_full": "Ba4 Zn2 Si4 O14",
"formula_reduced": "Ba2ZnSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.8990220033333336,
"spacegroup": 15
},
{
"id": "jvasp-55675",
"created_at": "2022-09-04T14:38:10.082494Z",
"updated_at": "2022-09-04T14:38:10.082517Z",
"structure_string": "Ba4 Zn4 Cl16\n1.0\n6.540304 -0.000000 0.000000\n0.000000 6.765391 0.000000\n0.000000 0.000000 15.440093\nBa Zn Cl\n4 4 16\ndirect\n0.500000 0.750000 0.629433 Ba\n0.000000 0.250000 0.870567 Ba\n0.500000 0.250000 0.370567 Ba\n0.000000 0.750000 0.129433 Ba\n0.000000 0.750000 0.388880 Zn\n0.500000 0.250000 0.111120 Zn\n0.000000 0.250000 0.611120 Zn\n0.500000 0.750000 0.888880 Zn\n0.743193 0.595157 0.462367 Cl\n0.243194 0.404843 0.037632 Cl\n0.243194 0.904843 0.962367 Cl\n0.743193 0.095157 0.537632 Cl\n0.256806 0.404843 0.537632 Cl\n0.756806 0.595157 0.962367 Cl\n0.862438 0.987125 0.298549 Cl\n0.137562 0.012875 0.701451 Cl\n0.637561 0.487125 0.201451 Cl\n0.137562 0.512875 0.298549 Cl\n0.256806 0.904843 0.462367 Cl\n0.637561 0.987125 0.798549 Cl\n0.362438 0.512875 0.798549 Cl\n0.862438 0.487125 0.701451 Cl\n0.362438 0.012875 0.201451 Cl\n0.756806 0.095157 0.037632 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Cl"
],
"chemical_system": "Ba-Cl-Zn",
"density": 3.3497937939509654,
"density_atomic": 0.03512938066879242,
"volume": 683.1888164006452,
"volume_molar": 17.14274674176034,
"formula_full": "Ba4 Zn4 Cl16",
"formula_reduced": "BaZnCl4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 60
}
]
}