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{
"id": "jvasp-76910",
"created_at": "2022-09-04T14:38:08.471622Z",
"updated_at": "2022-09-04T14:38:08.471646Z",
"structure_string": "Sr2 Cd1 Hg1\n1.0\n-11.525511 0.000000 -6.654257\n-7.720567 0.352442 0.063900\n-6.581502 3.574205 -1.909018\nSr Cd Hg\n2 1 1\ndirect\n0.742233 -0.000001 0.000000 Sr\n0.257767 -0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Cd\n0.500000 -0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Hg-Sr",
"density": 4.540066624687703,
"density_atomic": 0.022399528333831756,
"volume": 178.57518874442047,
"volume_molar": 26.88512307156169,
"formula_full": "Sr2 Cd1 Hg1",
"formula_reduced": "Sr2CdHg",
"formula_anonymous": "ABC2",
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{
"id": "jvasp-99607",
"created_at": "2022-09-04T14:36:40.826178Z",
"updated_at": "2022-09-04T14:36:40.826206Z",
"structure_string": "Sr2 Cd1 Ga1\n1.0\n4.830839 -0.000000 2.789086\n1.610280 4.554559 2.789086\n-0.000000 -0.000000 5.578173\nSr Cd Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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],
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"density": 4.835163622899243,
"density_atomic": 0.0325911072935282,
"volume": 122.73286586965096,
"volume_molar": 18.477864853630948,
"formula_full": "Sr2 Cd1 Ga1",
"formula_reduced": "Sr2CdGa",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-76945",
"created_at": "2022-09-04T14:38:13.204567Z",
"updated_at": "2022-09-04T14:38:13.204591Z",
"structure_string": "Sr2 Cd1 Ag1\n1.0\n-11.747654 -0.000008 -6.782497\n-7.438103 -1.217065 -0.681853\n-5.821519 3.355302 -3.481840\nSr Cd Ag\n2 1 1\ndirect\n0.775016 -0.000001 -0.000000 Sr\n0.224985 0.000000 -0.000001 Sr\n0.500001 -0.000001 -0.000001 Cd\n-0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-Cd-Sr",
"density": 4.668975472464351,
"density_atomic": 0.02843576494884146,
"volume": 140.66792320151632,
"volume_molar": 21.178050848410027,
"formula_full": "Sr2 Cd1 Ag1",
"formula_reduced": "Sr2CdAg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.12942,
"spacegroup": 71
},
{
"id": "jvasp-81282",
"created_at": "2022-09-04T14:37:14.220228Z",
"updated_at": "2022-09-04T14:37:14.220247Z",
"structure_string": "Sr2 Cd1 Ag1\n1.0\n-15.927771 0.000000 -9.195903\n-9.349810 -0.475593 -2.197459\n-8.201664 2.771855 -4.186108\nSr Cd Ag\n2 1 1\ndirect\n0.836667 0.000001 0.000000 Sr\n0.163333 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Sr",
"density": 4.514942555482391,
"density_atomic": 0.027497648257606935,
"volume": 145.46698548642036,
"volume_molar": 21.90056656330251,
"formula_full": "Sr2 Cd1 Ag1",
"formula_reduced": "Sr2CdAg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-100231",
"created_at": "2022-09-04T14:36:33.876840Z",
"updated_at": "2022-09-04T14:36:33.876861Z",
"structure_string": "Sr2 Ca6\n1.0\n7.893851 0.000000 0.000000\n-3.946926 6.836276 0.000000\n0.000000 0.000000 6.481824\nSr Ca\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.164572 0.329142 0.250000 Ca\n0.670858 0.835429 0.250000 Ca\n0.164571 0.835429 0.250000 Ca\n0.835428 0.670858 0.750000 Ca\n0.329142 0.164572 0.750000 Ca\n0.835428 0.164572 0.750000 Ca\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Ca"
],
"chemical_system": "Ca-Sr",
"density": 1.9734754696205994,
"density_atomic": 0.02287095185768741,
"volume": 349.7886773484257,
"volume_molar": 26.330958140580538,
"formula_full": "Sr2 Ca6",
"formula_reduced": "SrCa3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0008875,
"spacegroup": 194
},
{
"id": "jvasp-100452",
"created_at": "2022-09-04T14:36:41.583611Z",
"updated_at": "2022-09-04T14:36:41.583629Z",
"structure_string": "Sr2 Ca4 N4\n1.0\n3.415115 0.000000 0.000000\n0.000000 3.733478 0.000000\n0.000000 0.000000 14.379102\nSr Ca N\n2 4 4\ndirect\n0.606957 0.250000 0.250000 Sr\n0.393042 0.750000 0.750000 Sr\n0.242268 0.250000 0.931081 Ca\n0.242268 0.250000 0.568919 Ca\n0.757730 0.750000 0.068919 Ca\n0.757730 0.750000 0.431081 Ca\n0.214412 0.250000 0.397451 N\n0.214412 0.250000 0.102549 N\n0.785586 0.750000 0.602549 N\n0.785586 0.750000 0.897451 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ca",
"N"
],
"chemical_system": "Ca-N-Sr",
"density": 3.546643814995702,
"density_atomic": 0.05454429169012347,
"volume": 183.33724190263408,
"volume_molar": 11.040826772878328,
"formula_full": "Sr2 Ca4 N4",
"formula_reduced": "SrCa2N2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.74432673,
"spacegroup": 59
},
{
"id": "jvasp-50007",
"created_at": "2022-09-04T14:35:49.828075Z",
"updated_at": "2022-09-04T14:35:49.828101Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n0.000000 7.186382 0.000000\n-12.454717 3.593191 -1.379834\n0.657333 0.000000 8.679060\nSr Ca I\n2 4 12\ndirect\n0.702616 0.000000 0.750000 Sr\n0.297384 0.000000 0.250000 Sr\n0.404239 0.657733 0.895947 Ca\n0.938027 0.657733 0.395947 Ca\n0.061972 0.342268 0.604053 Ca\n0.595760 0.342267 0.104053 Ca\n0.898676 0.211632 0.317135 I\n0.889692 0.211632 0.817135 I\n0.274292 0.450925 0.380181 I\n0.274782 0.450926 0.880181 I\n0.725217 0.549075 0.119820 I\n0.101324 0.788368 0.682866 I\n0.110307 0.788368 0.182866 I\n0.436250 0.158501 0.532781 I\n0.563750 0.841499 0.467219 I\n0.594749 0.841500 0.967219 I\n0.725707 0.549075 0.619820 I\n0.405250 0.158501 0.032781 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.006196353689506,
"density_atomic": 0.023367654573205998,
"volume": 770.2955358061181,
"volume_molar": 25.77126746346702,
"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0053799999999999,
"spacegroup": 15
},
{
"id": "jvasp-50245",
"created_at": "2022-09-04T14:37:01.527363Z",
"updated_at": "2022-09-04T14:37:01.527382Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n7.462624 -0.000000 0.000000\n-0.000000 7.462624 0.000000\n0.000000 0.000000 14.165207\nSr Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.332929 Ca\n0.000000 0.000000 0.667071 Ca\n0.500000 0.500000 0.167071 Ca\n0.500000 0.500000 0.832929 Ca\n0.807549 0.192451 0.500000 I\n0.692450 0.692450 0.000000 I\n0.703616 0.703616 0.673021 I\n0.703616 0.703616 0.326979 I\n0.296384 0.296384 0.673021 I\n0.192451 0.807549 0.500000 I\n0.307549 0.307549 0.000000 I\n0.796384 0.203616 0.173021 I\n0.203616 0.796384 0.826979 I\n0.203616 0.796384 0.173021 I\n0.296384 0.296384 0.326979 I\n0.796384 0.203616 0.826979 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.9118623628627898,
"density_atomic": 0.02281741591350561,
"volume": 788.8711004012429,
"volume_molar": 26.392737822846538,
"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0017833333333333,
"spacegroup": 136
},
{
"id": "jvasp-119144",
"created_at": "2022-09-04T14:38:35.495055Z",
"updated_at": "2022-09-04T14:38:35.495066Z",
"structure_string": "Sr2 Ca2 Ti4 O12\n1.0\n5.495092 0.000000 0.000000\n0.000000 5.522604 0.000000\n-0.000000 -0.000000 7.752269\nSr Ca Ti O\n2 2 4 12\ndirect\n0.252033 0.984309 0.500000 Sr\n0.747967 0.484310 0.500000 Sr\n0.244287 0.038409 -0.000000 Ca\n0.755713 0.538409 -0.000000 Ca\n0.253904 0.510445 0.755117 Ti\n0.746096 0.010446 0.244883 Ti\n0.253904 0.510445 0.244883 Ti\n0.746096 0.010446 0.755117 Ti\n0.679331 0.976887 -0.000000 O\n0.320669 0.476887 -0.000000 O\n0.968913 0.274443 0.789074 O\n0.031087 0.774443 0.210926 O\n0.528425 0.715742 0.272881 O\n0.968913 0.274443 0.210926 O\n0.528425 0.715742 0.727119 O\n0.471574 0.215742 0.272881 O\n0.202147 0.499128 0.500000 O\n0.031087 0.774443 0.789074 O\n0.471574 0.215742 0.727119 O\n0.797852 -0.000871 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.509256231804023,
"density_atomic": 0.08501240265491525,
"volume": 235.25979004716015,
"volume_molar": 7.083837854160227,
"formula_full": "Sr2 Ca2 Ti4 O12",
"formula_reduced": "SrCaTi2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1881014396666667,
"spacegroup": 26
},
{
"id": "jvasp-112639",
"created_at": "2022-09-04T14:38:42.354639Z",
"updated_at": "2022-09-04T14:38:42.354672Z",
"structure_string": "Sr2 Ca2 Pb2 O8\n1.0\n3.472213 -0.000000 0.000000\n0.000000 6.039183 0.047416\n-0.000000 0.008256 10.032165\nSr Ca Pb O\n2 2 2 8\ndirect\n0.500000 0.424422 0.184849 Sr\n0.500000 0.575578 0.815151 Sr\n0.500000 0.927458 0.322776 Ca\n0.500000 0.072542 0.677224 Ca\n-0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n-0.000000 0.121486 0.203637 O\n-0.000000 0.878514 0.796363 O\n-0.000000 0.652053 0.306272 O\n-0.000000 0.347947 0.693728 O\n0.500000 0.262287 0.449254 O\n0.500000 0.737713 0.550745 O\n0.500000 0.766488 0.047000 O\n0.500000 0.233513 0.953000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-O-Pb-Sr",
"density": 6.2974094292829275,
"density_atomic": 0.06655054659344228,
"volume": 210.366416455241,
"volume_molar": 9.048972650501726,
"formula_full": "Sr2 Ca2 Pb2 O8",
"formula_reduced": "SrCaPbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.114065935714286,
"spacegroup": 10
},
{
"id": "jvasp-116775",
"created_at": "2022-09-04T14:38:45.162857Z",
"updated_at": "2022-09-04T14:38:45.162879Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.534365 0.023110 -1.127025\n-1.504257 6.297415 -2.261725\n0.056290 0.017548 9.292460\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.271276 0.805053 0.067342 Sr\n0.728723 0.194948 0.932658 Sr\n0.016985 0.422814 0.663515 Ca\n-0.016986 0.577188 0.336485 Ca\n0.645270 0.850512 0.557783 Ni\n0.354729 0.149489 0.442217 Ni\n0.156494 0.968293 0.703161 P\n0.843505 0.031708 0.296839 P\n0.385253 0.418112 0.225413 P\n0.614746 0.581889 0.774587 P\n0.357415 0.199173 0.241974 O\n0.633012 0.962117 0.371072 O\n0.589764 0.408431 0.609461 O\n0.410235 0.591570 0.390539 O\n0.143328 0.432150 0.118979 O\n0.735927 0.002632 0.125948 O\n0.264072 -0.002631 0.874053 O\n0.642584 0.800828 0.758026 O\n0.010837 0.735682 0.596889 O\n0.391646 0.538446 0.840896 O\n0.953485 0.101798 0.693423 O\n0.046514 0.898203 0.306577 O\n0.608353 0.461556 0.159104 O\n0.856671 0.567851 0.881022 O\n0.989162 0.264319 0.403111 O\n0.366987 0.037884 0.628928 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "Ca-Ni-O-P-Sr",
"density": 3.8476397105607587,
"density_atomic": 0.08004146953307095,
"volume": 324.8316173062953,
"volume_molar": 7.523775856603701,
"formula_full": "Sr2 Ca2 Ni2 P4 O16",
"formula_reduced": "SrCaNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy_above_hull": 2.189735240769231,
"spacegroup": 2
},
{
"id": "jvasp-116647",
"created_at": "2022-09-04T14:38:52.438108Z",
"updated_at": "2022-09-04T14:38:52.438127Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n6.208415 -0.009773 2.135893\n-3.117452 5.308051 2.283173\n-0.122867 -0.009777 6.564403\nSr Ca Mn O\n2 2 4 12\ndirect\n0.500003 0.000003 -0.000003 Sr\n0.000002 0.000003 0.499997 Sr\n0.499989 0.499983 0.499988 Ca\n-0.000008 0.499984 -0.000011 Ca\n0.500017 -0.000014 0.499976 Mn\n0.000018 0.499997 0.499966 Mn\n0.000018 -0.000014 -0.000024 Mn\n0.500019 0.499998 -0.000035 Mn\n0.750005 0.296491 0.453513 O\n0.249990 0.296484 0.953533 O\n0.038849 0.788858 0.250010 O\n0.538840 0.788860 0.750018 O\n-0.038864 0.211150 0.750014 O\n0.250005 0.500006 0.250026 O\n0.749983 -0.000008 0.250019 O\n0.250000 0.000022 0.750005 O\n0.750004 0.703523 0.046481 O\n0.749988 0.500003 0.750011 O\n0.461142 0.211149 0.250009 O\n0.249989 0.703518 0.546501 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 5.088095264620371,
"density_atomic": 0.0918583232420298,
"volume": 217.72659563253376,
"volume_molar": 6.555901030473598,
"formula_full": "Sr2 Ca2 Mn4 O12",
"formula_reduced": "SrCaMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.379195221275862,
"spacegroup": 65
}
]
}