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{
"id": "jvasp-29815",
"created_at": "2022-09-04T14:37:35.006460Z",
"updated_at": "2022-09-04T14:37:35.006487Z",
"structure_string": "Co1 H2 O2\n1.0\n3.139777 -0.000553 0.004563\n-1.570367 2.719955 0.000000\n-0.007764 -0.004483 4.378120\nCo H O\n1 2 2\ndirect\n-0.000000 0.937228 -0.000000 Co\n0.666382 0.270369 0.561698 H\n0.333621 0.603988 0.438301 H\n0.666556 0.270516 0.786683 O\n0.333447 0.603962 0.213316 O\n",
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{
"id": "jvasp-59642",
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"updated_at": "2022-09-04T14:37:43.068483Z",
"structure_string": "Fe2 B4 Mo4\n1.0\n6.386145 -0.000000 -0.000000\n0.000000 6.386145 -0.000000\n0.000000 0.000000 2.824274\nFe B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.342804 0.842802 0.499999 B\n0.657197 0.157196 0.499999 B\n0.842802 0.657197 0.499999 B\n0.157196 0.342804 0.499999 B\n0.642740 0.857258 0.000000 Mo\n0.357259 0.142741 0.000000 Mo\n0.857258 0.357259 0.000000 Mo\n0.142741 0.642740 0.000000 Mo\n",
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"elements": [
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{
"id": "jvasp-56298",
"created_at": "2022-09-04T14:37:52.581550Z",
"updated_at": "2022-09-04T14:37:52.581581Z",
"structure_string": "Tb1 Si2 Pt2\n1.0\n3.940409 -0.000000 -1.542569\n-0.603876 3.893862 -1.542569\n-0.024537 -0.028635 5.741389\nTb Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.380461 0.380463 0.760922 Si\n0.619538 0.619538 0.239077 Si\n0.750000 0.250001 0.500000 Pt\n0.249999 0.750000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density": 11.45446843530905,
"density_atomic": 0.05698371403523618,
"volume": 87.7443684507511,
"volume_molar": 10.568178754154525,
"formula_full": "Tb1 Si2 Pt2",
"formula_reduced": "Tb(SiPt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.56220768,
"spacegroup": 139
},
{
"id": "jvasp-23492",
"created_at": "2022-09-04T14:37:35.017374Z",
"updated_at": "2022-09-04T14:37:35.017393Z",
"structure_string": "Sr4 In2 Pd4\n1.0\n6.021780 -0.000000 -0.000000\n-3.010890 5.123703 -1.267241\n-0.000000 -0.030061 8.365263\nSr In Pd\n4 2 4\ndirect\n0.209140 0.704144 0.352595 Sr\n0.504995 0.295855 0.147404 Sr\n0.790860 0.295855 0.647404 Sr\n0.495005 0.704144 0.852595 Sr\n0.858555 0.000000 0.250000 In\n0.141445 0.000000 0.750000 In\n0.998250 0.271228 0.002485 Pd\n0.727021 0.728772 0.497515 Pd\n0.001749 0.728772 0.997515 Pd\n0.272978 0.271228 0.502484 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"In",
"Pd"
],
"chemical_system": "In-Pd-Sr",
"density": 6.476744093981013,
"density_atomic": 0.03877910094485485,
"volume": 257.87085714597475,
"volume_molar": 15.529345996349118,
"formula_full": "Sr4 In2 Pd4",
"formula_reduced": "Sr2InPd2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.2906657035000001,
"spacegroup": 15
},
{
"id": "jvasp-15945",
"created_at": "2022-09-04T14:37:54.083667Z",
"updated_at": "2022-09-04T14:37:54.083692Z",
"structure_string": "Zr1 Ni2 P2\n1.0\n3.476060 0.000000 -1.300113\n-0.486267 3.441881 -1.300113\n0.079165 0.091135 5.508619\nZr Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.249999 0.500001 Ni\n0.250000 0.749999 0.500000 Ni\n0.618344 0.618344 0.236690 P\n0.381656 0.381654 0.763311 P\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.732707480985306,
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"volume": 66.72986581767711,
"volume_molar": 8.037132896999282,
"formula_full": "Zr1 Ni2 P2",
"formula_reduced": "Zr(NiP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.4660900599999995,
"spacegroup": 139
},
{
"id": "jvasp-55022",
"created_at": "2022-09-04T14:37:42.138056Z",
"updated_at": "2022-09-04T14:37:42.138075Z",
"structure_string": "Ba2 Bi4 Pd4\n1.0\n0.000000 5.010373 -0.009134\n4.929266 0.000000 0.000000\n0.000000 -0.267834 -10.963498\nBa Bi Pd\n2 4 4\ndirect\n0.259581 0.750001 0.759100 Ba\n0.740420 0.250000 0.240899 Ba\n0.210817 0.750001 0.119121 Bi\n0.248150 0.250000 0.501476 Bi\n0.751851 0.750001 0.498524 Bi\n0.789183 0.250000 0.880879 Bi\n0.751539 0.250000 0.626482 Pd\n0.306497 0.250000 0.001138 Pd\n0.248461 0.750001 0.373518 Pd\n0.693503 0.750001 0.998862 Pd\n",
"nsites": 10,
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"elements": [
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"Bi",
"Pd"
],
"chemical_system": "Ba-Bi-Pd",
"density": 9.420886692339673,
"density_atomic": 0.036929991184335695,
"volume": 270.7826262423161,
"volume_molar": 16.306910905936977,
"formula_full": "Ba2 Bi4 Pd4",
"formula_reduced": "Ba(BiPd)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 11
},
{
"id": "jvasp-10225",
"created_at": "2022-09-04T14:37:34.253063Z",
"updated_at": "2022-09-04T14:37:34.253091Z",
"structure_string": "K4 Si2 P4\n1.0\n5.667968 0.000000 -2.364873\n-1.233026 6.027516 -2.955232\n-0.020039 0.017951 7.926708\nK Si P\n4 2 4\ndirect\n0.146397 0.987795 0.292794 K\n0.853603 0.012206 0.707207 K\n0.353602 0.695001 0.707207 K\n0.646397 0.305000 0.292794 K\n0.750000 0.500000 0.000001 Si\n0.250000 0.500000 0.000000 Si\n0.597837 0.765276 0.195676 P\n0.902162 0.569600 0.804326 P\n0.097837 0.430400 0.195675 P\n0.402162 0.234725 0.804325 P\n",
"nsites": 10,
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"elements": [
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"Si",
"P"
],
"chemical_system": "K-P-Si",
"density": 2.0625994347282224,
"density_atomic": 0.03691758869924809,
"volume": 270.8735958208363,
"volume_molar": 16.31238922200424,
"formula_full": "K4 Si2 P4",
"formula_reduced": "K2SiP2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.42842912,
"spacegroup": 72
},
{
"id": "jvasp-5338",
"created_at": "2022-09-04T14:37:45.442661Z",
"updated_at": "2022-09-04T14:37:45.442681Z",
"structure_string": "Nb2 S4 Cl4\n1.0\n5.880474 -0.000000 2.253591\n2.940237 5.602928 1.126796\n0.012120 -0.000000 6.683784\nNb S Cl\n2 4 4\ndirect\n0.870214 0.259572 0.000000 Nb\n0.129785 0.740429 0.000000 Nb\n0.846197 0.000000 0.328760 S\n0.153802 0.000000 0.671240 S\n0.346897 0.000000 0.856745 S\n0.653103 0.000000 0.143254 S\n0.015141 0.414510 0.232546 Cl\n0.570349 0.414510 0.767454 Cl\n0.984858 0.585491 0.767454 Cl\n0.429651 0.585491 0.232546 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"S",
"Cl"
],
"chemical_system": "Cl-Nb-S",
"density": 3.4399830295817466,
"density_atomic": 0.04544144450740479,
"volume": 220.063426865105,
"volume_molar": 13.252529327096278,
"formula_full": "Nb2 S4 Cl4",
"formula_reduced": "Nb(SCl)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.803009507,
"spacegroup": 12
},
{
"id": "jvasp-16744",
"created_at": "2022-09-04T14:37:43.928853Z",
"updated_at": "2022-09-04T14:37:43.928872Z",
"structure_string": "Ca1 Zn2 Si2\n1.0\n3.992286 0.000000 -1.465307\n-0.537817 3.955895 -1.465307\n-0.090993 -0.104202 5.923311\nCa Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750001 0.250000 0.500000 Zn\n0.250000 0.749999 0.499999 Zn\n0.615374 0.615373 0.230748 Si\n0.384627 0.384626 0.769251 Si\n",
"nsites": 5,
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"Zn",
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"density": 4.083845213877844,
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"volume": 92.32808896731623,
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"formula_full": "Ca1 Zn2 Si2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-37310",
"created_at": "2022-09-04T14:37:44.401524Z",
"updated_at": "2022-09-04T14:37:44.401554Z",
"structure_string": "Sr1 Ga2 H2\n1.0\n4.396010 0.000014 0.000002\n-2.197993 3.807034 0.000005\n-0.000012 0.000008 4.721527\nSr Ga H\n1 2 2\ndirect\n0.999959 0.999997 -0.000002 Sr\n0.333301 0.666671 0.466748 Ga\n0.666622 0.333327 0.533251 Ga\n0.333293 0.666666 0.105206 H\n0.666629 0.333334 0.894792 H\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.814055943399769,
"density_atomic": 0.06327633274112872,
"volume": 79.01848579714024,
"volume_molar": 9.517208882248788,
"formula_full": "Sr1 Ga2 H2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-5329",
"created_at": "2022-09-04T14:37:42.191548Z",
"updated_at": "2022-09-04T14:37:42.191575Z",
"structure_string": "Xe2 O4 F4\n1.0\n4.463404 0.304534 0.000000\n0.195777 4.469496 0.000000\n0.000000 0.000000 8.170616\nXe O F\n2 4 4\ndirect\n0.693494 0.693494 0.750000 Xe\n0.306506 0.306506 0.250000 Xe\n0.794168 0.276129 0.750000 O\n0.205832 0.723871 0.250000 O\n0.723870 0.205831 0.250000 O\n0.276130 0.794169 0.750000 O\n0.280228 0.280228 0.502175 F\n0.719771 0.719772 0.002175 F\n0.280228 0.280228 -0.002175 F\n0.719771 0.719772 0.497825 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.1135674747045,
"density_atomic": 0.061534735646590184,
"volume": 162.50983927894924,
"volume_molar": 9.786571270228094,
"formula_full": "Xe2 O4 F4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 63
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{
"id": "jvasp-5560",
"created_at": "2022-09-04T14:37:41.989863Z",
"updated_at": "2022-09-04T14:37:41.989890Z",
"structure_string": "Ta2 I4 Cl4\n1.0\n6.851867 0.062612 -2.863730\n-4.329117 5.965019 -0.911178\n-0.024834 -0.062612 7.426198\nTa I Cl\n2 4 4\ndirect\n0.291504 0.291504 -0.000000 Ta\n0.708495 0.708495 -0.000000 Ta\n0.000000 0.804970 0.804970 I\n0.000000 0.195030 0.195030 I\n0.500001 0.267456 0.767456 I\n0.500000 0.732544 0.232544 I\n0.553130 0.270026 0.283103 Cl\n-0.013076 0.270027 0.716897 Cl\n0.013077 0.729974 0.283103 Cl\n0.446871 0.729974 0.716897 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.525200509104792,
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"volume": 303.94294858746036,
"volume_molar": 18.303872194031293,
"formula_full": "Ta2 I4 Cl4",
"formula_reduced": "Ta(ICl)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
}
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}