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{
"id": "jvasp-114956",
"created_at": "2022-09-04T14:38:43.817323Z",
"updated_at": "2022-09-04T14:38:43.817360Z",
"structure_string": "Ga1 I3\n1.0\n5.290353 0.000000 0.000000\n-2.645177 4.581580 -0.000000\n-0.000000 -0.000000 8.093947\nGa I\n1 3\ndirect\n0.666666 0.333333 0.000000 Ga\n0.333332 0.666667 0.670980 I\n0.000000 0.000000 0.000000 I\n0.333332 0.666667 0.329020 I\n",
"nsites": 4,
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"volume": 196.18250785540616,
"volume_molar": 29.535966923876536,
"formula_full": "Ga1 I3",
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{
"id": "jvasp-114961",
"created_at": "2022-09-04T14:38:42.651434Z",
"updated_at": "2022-09-04T14:38:42.651463Z",
"structure_string": "Ga2 I2\n1.0\n4.661997 0.000000 -0.000000\n-0.000000 4.661997 0.000000\n0.000000 -0.000000 6.605920\nGa I\n2 2\ndirect\n0.000000 0.000000 0.250185 Ga\n0.500001 0.500001 0.749816 Ga\n0.000000 0.000000 0.750072 I\n0.500001 0.500001 0.249927 I\n",
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"elements": [
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"density": 4.548267455753865,
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"volume": 143.57449234374525,
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"formula_full": "Ga2 I2",
"formula_reduced": "GaI",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-114957",
"created_at": "2022-09-04T14:38:44.327736Z",
"updated_at": "2022-09-04T14:38:44.327772Z",
"structure_string": "Ga1 I3\n1.0\n7.305507 0.000000 0.000000\n-3.652753 6.326754 -0.000000\n0.000000 -0.000000 4.419587\nGa I\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.341807 0.000000 0.000000 I\n1.000000 0.341807 0.000000 I\n0.658193 0.658193 0.000000 I\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ga-I",
"density": 3.6615889510598394,
"density_atomic": 0.01958154677252962,
"volume": 204.27395478336183,
"volume_molar": 30.754162732682005,
"formula_full": "Ga1 I3",
"formula_reduced": "GaI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.03225,
"spacegroup": 189
},
{
"id": "jvasp-114960",
"created_at": "2022-09-04T14:38:44.331801Z",
"updated_at": "2022-09-04T14:38:44.331827Z",
"structure_string": "Ga1 I2\n1.0\n5.654107 0.000000 0.000000\n0.000000 4.370648 0.000000\n0.000000 0.000000 6.501169\nGa I\n1 2\ndirect\n0.428437 0.000000 0.000000 Ga\n-0.014218 0.000000 0.746606 I\n-0.014218 0.000000 0.253393 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Ga-I",
"density": 3.3439898426981878,
"density_atomic": 0.01867325143202059,
"volume": 160.65761289197062,
"volume_molar": 32.250091966701255,
"formula_full": "Ga1 I2",
"formula_reduced": "GaI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1403416666666666,
"spacegroup": 25
},
{
"id": "jvasp-114964",
"created_at": "2022-09-04T14:38:43.478504Z",
"updated_at": "2022-09-04T14:38:43.478514Z",
"structure_string": "Ga1 I3\n1.0\n7.323511 -0.142595 -0.714511\n-2.512954 -5.436572 0.729729\n0.761491 -0.892117 -3.997259\nGa I\n1 3\ndirect\n0.574633 0.568001 0.116120 Ga\n0.912640 0.952684 -0.051688 I\n0.236269 0.614547 0.283857 I\n0.574853 0.274629 0.616280 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"I"
],
"chemical_system": "Ga-I",
"density": 4.654114555244948,
"density_atomic": 0.024889402679091288,
"volume": 160.71096810050244,
"volume_molar": 24.195601789427386,
"formula_full": "Ga1 I3",
"formula_reduced": "GaI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 44
},
{
"id": "jvasp-114950",
"created_at": "2022-09-04T14:38:43.839516Z",
"updated_at": "2022-09-04T14:38:43.839545Z",
"structure_string": "Ga2 I1\n1.0\n6.325795 0.000000 1.024562\n0.000000 3.691627 0.000000\n1.026673 0.000000 4.673763\nGa I\n2 1\ndirect\n-0.095275 0.000000 -0.016369 Ga\n0.029110 0.000000 0.422193 Ga\n0.466165 0.000000 -0.005824 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ga",
"I"
],
"chemical_system": "Ga-I",
"density": 4.201807026218559,
"density_atomic": 0.02850065182951206,
"volume": 105.2607504539085,
"volume_molar": 21.129835191222362,
"formula_full": "Ga2 I1",
"formula_reduced": "Ga2I",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-114952",
"created_at": "2022-09-04T14:38:43.894415Z",
"updated_at": "2022-09-04T14:38:43.894431Z",
"structure_string": "Ga1 I1\n1.0\n5.376953 -0.000000 -0.000000\n-2.688477 4.656578 -0.000000\n-0.000000 0.000000 4.405441\nGa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.000000 I\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"chemical_system": "Ga-I",
"density": 2.9600617911093505,
"density_atomic": 0.01813165654882146,
"volume": 110.30431745796542,
"volume_molar": 33.21340630837966,
"formula_full": "Ga1 I1",
"formula_reduced": "GaI",
"formula_anonymous": "AB",
"energy_above_hull": 0.16972,
"spacegroup": 187
},
{
"id": "jvasp-114953",
"created_at": "2022-09-04T14:38:44.258847Z",
"updated_at": "2022-09-04T14:38:44.258875Z",
"structure_string": "Ga2 I1\n1.0\n5.728595 0.000000 0.000000\n0.000000 3.708807 0.000000\n0.000000 0.000000 5.141646\nGa I\n2 1\ndirect\n-0.033494 0.000000 0.752424 Ga\n-0.033494 0.000000 0.247577 Ga\n0.466989 0.000000 0.000000 I\n",
"nsites": 3,
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"elements": [
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"I"
],
"chemical_system": "Ga-I",
"density": 4.048722759407782,
"density_atomic": 0.027462288724846448,
"volume": 109.24071296671484,
"volume_molar": 21.928765006943795,
"formula_full": "Ga2 I1",
"formula_reduced": "Ga2I",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0209999999999999,
"spacegroup": 47
},
{
"id": "jvasp-114954",
"created_at": "2022-09-04T14:38:44.264082Z",
"updated_at": "2022-09-04T14:38:44.264114Z",
"structure_string": "Ga2 I2\n1.0\n6.091427 0.277442 -0.915513\n1.778870 -4.061376 -0.153625\n-0.573402 -2.463556 -5.621249\nGa I\n2 2\ndirect\n0.571889 0.284843 0.847191 Ga\n0.071915 0.284677 0.347264 Ga\n0.158961 0.950813 0.928401 I\n0.658971 0.950987 0.428320 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"I"
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"chemical_system": "Ga-I",
"density": 4.48176904095895,
"density_atomic": 0.02745277048806264,
"volume": 145.70478421255626,
"volume_molar": 21.93636799833599,
"formula_full": "Ga2 I2",
"formula_reduced": "GaI",
"formula_anonymous": "AB",
"energy_above_hull": 0.02829,
"spacegroup": 187
},
{
"id": "jvasp-4249",
"created_at": "2022-09-04T14:38:06.877999Z",
"updated_at": "2022-09-04T14:38:06.878029Z",
"structure_string": "Ga4 I12\n1.0\n0.000000 9.606395 -0.072405\n6.000259 0.000000 0.000000\n0.000000 -3.659689 -11.223707\nGa I\n4 12\ndirect\n0.699372 0.001336 0.049244 Ga\n0.300629 0.501336 0.450756 Ga\n0.300629 0.998664 0.950757 Ga\n0.699372 0.498664 0.549244 Ga\n0.834008 0.743911 0.215026 I\n0.165992 0.243911 0.284975 I\n0.165992 0.256090 0.784975 I\n0.834009 0.756090 0.715026 I\n0.832910 0.258828 0.948968 I\n0.167091 0.758828 0.551033 I\n0.167091 0.741172 0.051033 I\n0.832910 0.241172 0.448968 I\n0.500644 0.765717 0.879060 I\n0.499357 0.265717 0.620941 I\n0.499357 0.234283 0.120941 I\n0.500644 0.734283 0.379060 I\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ga",
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"chemical_system": "Ga-I",
"density": 4.61327979029229,
"density_atomic": 0.024671025392467055,
"volume": 648.5340493745903,
"volume_molar": 24.409770831166078,
"formula_full": "Ga4 I12",
"formula_reduced": "GaI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0017525,
"spacegroup": 14
},
{
"id": "jvasp-96918",
"created_at": "2022-09-04T14:35:53.229873Z",
"updated_at": "2022-09-04T14:35:53.229896Z",
"structure_string": "Ga12 Ir6\n1.0\n3.914350 -0.000000 0.000000\n-1.957175 6.583305 -0.000000\n0.000000 -0.000000 11.027391\nGa Ir\n12 6\ndirect\n0.442114 0.884225 0.605396 Ga\n0.178447 0.356893 0.018731 Ga\n0.821554 0.643106 0.981269 Ga\n0.958305 0.916608 0.250000 Ga\n0.765820 0.531639 0.250000 Ga\n0.234181 0.468361 0.750000 Ga\n0.041696 0.083392 0.750000 Ga\n0.821554 0.643106 0.518731 Ga\n0.442114 0.884225 0.894604 Ga\n0.557887 0.115774 0.105396 Ga\n0.557887 0.115774 0.394604 Ga\n0.178447 0.356893 0.481269 Ga\n0.146655 0.293310 0.250000 Ir\n0.639962 0.279923 0.621971 Ir\n0.360039 0.720076 0.378029 Ir\n0.360039 0.720076 0.121971 Ir\n0.639962 0.279923 0.878028 Ir\n0.853346 0.706689 0.750000 Ir\n",
"nsites": 18,
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"elements": [
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],
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"density": 11.62842690951116,
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"volume": 284.16880773200364,
"volume_molar": 9.50724755424168,
"formula_full": "Ga12 Ir6",
"formula_reduced": "Ga2Ir",
"formula_anonymous": "AB2",
"energy_above_hull": 0.9700385833333334,
"spacegroup": 63
},
{
"id": "jvasp-16516",
"created_at": "2022-09-04T14:38:16.876055Z",
"updated_at": "2022-09-04T14:38:16.876086Z",
"structure_string": "Ga1 Ir1\n1.0\n3.060231 -0.000000 0.000000\n0.000000 3.060231 0.000000\n-0.000000 0.000000 3.060231\nGa Ir\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ir\n",
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"elements": [
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"density": 15.177082328737246,
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"volume": 28.659105464666304,
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"formula_full": "Ga1 Ir1",
"formula_reduced": "GaIr",
"formula_anonymous": "AB",
"energy_above_hull": 1.2170017124999997,
"spacegroup": 221
}
]
}