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{
"id": "jvasp-25580",
"created_at": "2022-09-04T14:38:18.502148Z",
"updated_at": "2022-09-04T14:38:18.502182Z",
"structure_string": "K4 Ce2 Si12 O30\n1.0\n7.844850 -0.000000 3.863570\n3.540670 8.779754 2.706929\n-0.001175 0.009866 9.898526\nK Ce Si O\n4 2 12 30\ndirect\n0.900384 0.345497 0.501363 K\n0.747243 0.154504 0.998638 K\n0.099617 0.654503 0.498638 K\n0.252757 0.845496 0.001363 K\n0.162694 0.250000 0.750000 Ce\n0.837306 0.750000 0.250000 Ce\n0.094272 0.188880 0.143314 Si\n0.743359 0.569831 0.879310 Si\n0.373042 0.920535 0.270672 Si\n0.573534 0.688880 0.643314 Si\n0.626959 0.079465 0.729328 Si\n0.905728 0.811120 0.856686 Si\n0.426466 0.311120 0.356686 Si\n0.435751 0.420536 0.770672 Si\n0.564249 0.579464 0.229328 Si\n0.807499 0.069831 0.379310 Si\n0.256641 0.430169 0.120690 Si\n0.192500 0.930169 0.620690 Si\n0.532125 0.538360 0.650619 O\n0.869710 0.659447 0.865391 O\n0.237409 0.316741 0.497283 O\n0.569699 0.920406 0.240421 O\n0.130583 0.582059 0.208246 O\n0.051433 0.183259 0.002717 O\n0.948568 0.816741 0.997283 O\n0.920888 0.917941 0.291754 O\n0.919426 0.187415 0.304318 O\n0.730526 0.579594 0.259580 O\n0.762591 0.683259 0.502717 O\n0.779030 0.035119 0.559082 O\n0.079112 0.082059 0.708246 O\n0.220970 0.964881 0.440919 O\n0.588842 0.687415 0.804318 O\n0.080574 0.812585 0.695683 O\n0.411159 0.312585 0.195683 O\n0.430301 0.079594 0.759580 O\n0.394547 0.840553 0.634610 O\n0.269475 0.420406 0.740421 O\n0.605453 0.159447 0.365391 O\n0.394082 0.750000 0.250000 O\n0.130291 0.340553 0.134609 O\n0.467876 0.461640 0.349382 O\n0.605918 0.250000 0.750000 O\n0.721104 0.961640 0.849382 O\n0.278896 0.038360 0.150618 O\n0.626771 0.535118 0.059082 O\n0.869417 0.417941 0.791754 O\n0.373229 0.464882 0.940919 O\n",
"nsites": 48,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ce-K-O-Si",
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"density_atomic": 0.07040861721959514,
"volume": 681.7347349727714,
"volume_molar": 8.553130281223591,
"formula_full": "K4 Ce2 Si12 O30",
"formula_reduced": "K2Ce(Si2O5)3",
"formula_anonymous": "AB2C6D15",
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"spacegroup": 15
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{
"id": "jvasp-98011",
"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ge",
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],
"chemical_system": "Ce-Ge-K-Se",
"density": 4.55320682401795,
"density_atomic": 0.03381051507681705,
"volume": 414.07236678270596,
"volume_molar": 17.811443411370025,
"formula_full": "K2 Ce2 Ge2 Se8",
"formula_reduced": "KCeGeSe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.0748047023809524,
"spacegroup": 4
},
{
"id": "jvasp-110908",
"created_at": "2022-09-04T14:38:43.261131Z",
"updated_at": "2022-09-04T14:38:43.261148Z",
"structure_string": "K2 Ce1 Cu2 S4\n1.0\n7.074150 0.012441 2.457444\n5.956528 3.816218 2.457444\n0.010244 0.003010 7.495934\nK Ce Cu S\n2 1 2 4\ndirect\n0.864231 0.864232 0.560358 K\n0.135768 0.135769 0.439641 K\n0.000000 0.000000 0.000000 Ce\n0.680193 0.680193 0.012900 Cu\n0.319807 0.319807 0.987099 Cu\n0.798104 0.798105 0.177361 S\n0.201895 0.201896 0.822637 S\n0.521619 0.521620 0.239533 S\n0.478380 0.478381 0.760466 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Ce-Cu-K-S",
"density": 3.8994604799738117,
"density_atomic": 0.04461973707960705,
"volume": 201.70446060546934,
"volume_molar": 13.496585040955681,
"formula_full": "K2 Ce1 Cu2 S4",
"formula_reduced": "K2Ce(CuS2)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
},
{
"id": "jvasp-106906",
"created_at": "2022-09-04T14:36:53.823434Z",
"updated_at": "2022-09-04T14:36:53.823455Z",
"structure_string": "K2 Ce1 Ag1 I6\n1.0\n7.438444 -0.000000 4.294587\n2.479481 7.013032 4.294587\n-0.000000 -0.000000 8.589175\nK Ce Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.754879 0.245120 0.245121 I\n0.245120 0.245120 0.754880 I\n0.245120 0.754880 0.754880 I\n0.245120 0.754880 0.245121 I\n0.754879 0.245120 0.754880 I\n0.754879 0.754880 0.245121 I\n",
"nsites": 10,
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"elements": [
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"I"
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"chemical_system": "Ag-Ce-I-K",
"density": 4.0307138666301485,
"density_atomic": 0.022318275295385517,
"volume": 448.0632964531798,
"volume_molar": 26.98300240630658,
"formula_full": "K2 Ce1 Ag1 I6",
"formula_reduced": "K2CeAgI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-103560",
"created_at": "2022-09-04T14:36:43.201504Z",
"updated_at": "2022-09-04T14:36:43.201522Z",
"structure_string": "K2 Ce1 Ag1 Cl6\n1.0\n6.602237 -0.000000 3.811803\n2.200746 6.224649 3.811803\n-0.000000 -0.000000 7.623607\nK Ce Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Ce\n0.000000 0.000000 0.000000 Ag\n0.752038 0.247963 0.247962 Cl\n0.247963 0.247963 0.752037 Cl\n0.247964 0.752037 0.752037 Cl\n0.247964 0.752037 0.247962 Cl\n0.752038 0.247963 0.752037 Cl\n0.752038 0.752037 0.247962 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ag-Ce-Cl-K",
"density": 2.8562080351085286,
"density_atomic": 0.03191784214997454,
"volume": 313.30438796621394,
"volume_molar": 18.867631250581905,
"formula_full": "K2 Ce1 Ag1 Cl6",
"formula_reduced": "K2CeAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-104808",
"created_at": "2022-09-04T14:36:55.319585Z",
"updated_at": "2022-09-04T14:36:55.319614Z",
"structure_string": "K2 Ce1 Ag1 Br6\n1.0\n6.943457 -0.000000 4.008807\n2.314486 6.546354 4.008807\n-0.000000 -0.000000 8.017614\nK Ce Ag Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.753194 0.246807 0.246807 Br\n0.246807 0.246807 0.753193 Br\n0.246808 0.753193 0.753193 Br\n0.246808 0.753193 0.246807 Br\n0.753194 0.246807 0.753193 Br\n0.753194 0.753193 0.246807 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Ag-Br-Ce-K",
"density": 3.670715808098686,
"density_atomic": 0.02743971646391214,
"volume": 364.4352525709108,
"volume_molar": 21.946803888881767,
"formula_full": "K2 Ce1 Ag1 Br6",
"formula_reduced": "K2CeAgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-91552",
"created_at": "2022-09-04T14:36:18.681715Z",
"updated_at": "2022-09-04T14:36:18.681734Z",
"structure_string": "K2 Cd1 Sn1 Se4\n1.0\n-4.032579 4.032579 -3.510433\n4.032579 -4.032579 -3.510433\n-4.032579 -4.032579 3.510433\nK Cd Sn Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Sn\n0.940146 0.940146 0.349378 Se\n0.590769 0.590769 0.650622 Se\n0.059853 0.409231 0.000000 Se\n0.409231 0.059853 0.000000 Se\n",
"nsites": 8,
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],
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"density": 4.546237966482486,
"density_atomic": 0.0350351143098316,
"volume": 228.3423404659773,
"volume_molar": 17.18887144692449,
"formula_full": "K2 Cd1 Sn1 Se4",
"formula_reduced": "K2CdSnSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.2137938645833332,
"spacegroup": 121
},
{
"id": "jvasp-96089",
"created_at": "2022-09-04T14:36:22.384156Z",
"updated_at": "2022-09-04T14:36:22.384187Z",
"structure_string": "K4 Cd2 P4 O14\n1.0\n5.447859 0.000008 1.228236\n2.617816 4.883496 1.084747\n0.016454 -0.024533 12.621409\nK Cd P O\n4 2 4 14\ndirect\n0.945748 0.870376 0.829047 K\n0.054251 0.129626 0.170953 K\n0.645174 0.629622 0.670953 K\n0.354826 0.370380 0.329047 K\n0.500000 0.500001 0.000000 Cd\n-0.000001 0.000000 0.500000 Cd\n0.687441 0.683151 0.370428 P\n0.258980 0.183148 0.870428 P\n0.741019 0.816854 0.129572 P\n0.312558 0.316851 0.629573 P\n0.416172 0.345591 0.863822 O\n0.788319 0.773626 0.449099 O\n0.374412 0.845598 0.363821 O\n0.202605 0.627684 0.622483 O\n0.211680 0.226376 0.550902 O\n0.797395 0.372318 0.377518 O\n0.547227 0.127686 0.122483 O\n0.583827 0.654411 0.136178 O\n0.452772 0.872316 0.877518 O\n0.845059 0.749999 0.250002 O\n0.988964 0.273627 0.949098 O\n0.154940 0.250003 0.749999 O\n0.011035 0.726375 0.050903 O\n0.625587 0.154404 0.636180 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cd-K-O-P",
"density": 3.6059131395368866,
"density_atomic": 0.07148076739631253,
"volume": 335.75464945607297,
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"formula_full": "K4 Cd2 P4 O14",
"formula_reduced": "K2CdP2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 15
},
{
"id": "jvasp-113019",
"created_at": "2022-09-04T14:38:44.789321Z",
"updated_at": "2022-09-04T14:38:44.789342Z",
"structure_string": "K2 Cd2 P6 O18\n1.0\n6.806659 -0.000000 0.000000\n-3.403329 5.894740 0.000000\n-0.000000 -0.000000 10.174247\nK Cd P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 -0.000000 Cd\n0.666667 0.333333 0.500000 Cd\n0.062533 0.433541 0.750000 P\n0.062533 0.628993 0.250000 P\n0.566459 0.628993 0.750000 P\n0.566459 0.937467 0.250000 P\n0.371007 0.433541 0.250000 P\n0.371007 0.937467 0.750000 P\n0.380928 0.054275 0.876662 O\n0.301838 0.864062 0.250000 O\n0.135938 0.698162 0.750000 O\n0.562224 0.698162 0.250000 O\n0.135938 0.437776 0.250000 O\n0.673347 0.619072 0.876662 O\n0.673347 0.619072 0.623338 O\n0.673347 0.054275 0.376662 O\n0.945725 0.326653 0.623338 O\n0.380928 0.054275 0.623338 O\n0.380928 0.326653 0.376662 O\n0.673347 0.054275 0.123338 O\n0.562224 0.864062 0.750000 O\n0.945725 0.619072 0.376662 O\n0.380928 0.326653 0.123338 O\n0.945725 0.619072 0.123338 O\n0.945725 0.326653 0.876662 O\n0.301838 0.437776 0.750000 O\n",
"nsites": 28,
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],
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"density": 3.159988851930981,
"density_atomic": 0.0685894161922592,
"volume": 408.22624764023,
"volume_molar": 8.779985447200296,
"formula_full": "K2 Cd2 P6 O18",
"formula_reduced": "KCd(PO3)3",
"formula_anonymous": "ABC3D9",
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"spacegroup": 188
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{
"id": "jvasp-34752",
"created_at": "2022-09-04T14:38:13.706677Z",
"updated_at": "2022-09-04T14:38:13.706696Z",
"structure_string": "K1 Cd1 N3 O6\n1.0\n5.733485 -0.000000 -0.000000\n0.000000 5.733485 -0.000000\n-0.000000 0.000000 5.733485\nK Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.717886 O\n0.000000 0.717886 0.500000 O\n0.000000 0.282113 0.500000 O\n0.500000 0.000000 0.282113 O\n0.282113 0.500000 0.000000 O\n0.717886 0.500000 0.000000 O\n",
"nsites": 11,
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"density_atomic": 0.05836287040544111,
"volume": 188.47599378824387,
"volume_molar": 10.318445131579002,
"formula_full": "K1 Cd1 N3 O6",
"formula_reduced": "KCd(NO2)3",
"formula_anonymous": "ABC3D6",
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"spacegroup": 200
},
{
"id": "jvasp-59670",
"created_at": "2022-09-04T14:37:45.288494Z",
"updated_at": "2022-09-04T14:37:45.288505Z",
"structure_string": "K4 Cd2 C8 N8\n1.0\n7.861759 0.000000 4.538988\n2.620586 7.412137 4.538988\n0.000000 0.000000 9.077976\nK Cd C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.775456 0.775456 0.173632 C\n0.224545 0.826369 0.224544 C\n0.173632 0.775456 0.775456 C\n0.775456 0.173632 0.775456 C\n0.826369 0.224544 0.224544 C\n0.224544 0.224544 0.826369 C\n0.775456 0.775456 0.775456 C\n0.224544 0.224544 0.224544 C\n0.331400 0.722867 0.722867 N\n0.722867 0.331399 0.722867 N\n0.722867 0.722867 0.722867 N\n0.277133 0.668601 0.277133 N\n0.277133 0.277133 0.668601 N\n0.277133 0.277133 0.277133 N\n0.722867 0.722867 0.331399 N\n0.668601 0.277133 0.277133 N\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Cd-K-N",
"density": 1.8500072615477,
"density_atomic": 0.04158823469852342,
"volume": 528.9957642943932,
"volume_molar": 14.480395245566445,
"formula_full": "K4 Cd2 C8 N8",
"formula_reduced": "K2Cd(CN)4",
"formula_anonymous": "AB2C4D4",
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},
{
"id": "jvasp-24905",
"created_at": "2022-09-04T14:37:48.480519Z",
"updated_at": "2022-09-04T14:37:48.480537Z",
"structure_string": "K4 Cd2 Au8 S8\n1.0\n6.566153 0.000000 2.530109\n2.261374 8.597493 3.916581\n0.027356 -0.039223 9.714320\nK Cd Au S\n4 2 8 8\ndirect\n0.161712 0.152792 0.847208 K\n0.661712 0.347208 0.652792 K\n0.338288 0.652792 0.347208 K\n0.838287 0.847208 0.152792 K\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n-0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.132674 0.367326 0.367326 Au\n0.500000 0.500000 0.000000 Au\n0.632674 0.867326 0.867326 Au\n0.367326 0.132674 0.132674 Au\n0.867325 0.632674 0.632674 Au\n0.844302 0.485486 0.259921 S\n0.089710 0.014514 0.240079 S\n0.589710 0.740079 0.514514 S\n0.344303 0.759921 0.985486 S\n0.910290 0.985486 0.759921 S\n0.410290 0.259921 0.485486 S\n0.155697 0.514514 0.740079 S\n0.655697 0.240079 0.014514 S\n",
"nsites": 22,
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"elements": [
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"S"
],
"chemical_system": "Au-Cd-K-S",
"density": 6.700037651082963,
"density_atomic": 0.04010307065966368,
"volume": 548.5864208929007,
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"formula_full": "K4 Cd2 Au8 S8",
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}
]
}