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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4202",
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"results": [
{
"id": "jvasp-105612",
"created_at": "2022-09-04T14:36:20.517084Z",
"updated_at": "2022-09-04T14:36:20.517111Z",
"structure_string": "K2 Rb1 Sc1 F6\n1.0\n5.653794 0.000000 3.264219\n1.884598 5.330447 3.264219\n-0.000000 0.000000 6.528438\nK Rb Sc F\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 Rb\n0.000000 0.000000 0.000000 Sc\n0.781204 0.218795 0.218796 F\n0.218795 0.218795 0.781205 F\n0.218795 0.781205 0.781205 F\n0.218795 0.781205 0.218795 F\n0.781204 0.218795 0.781205 F\n0.781204 0.781205 0.218796 F\n",
"nsites": 10,
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"volume": 196.7491633230912,
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"formula_full": "K2 Rb1 Sc1 F6",
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{
"id": "jvasp-5437",
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"updated_at": "2022-09-04T14:38:04.775986Z",
"structure_string": "C2 Br2 N2\n1.0\n3.928757 0.000000 0.000000\n0.000000 5.761869 0.000000\n0.000000 0.000000 5.707588\nC Br N\n2 2 2\ndirect\n0.500000 0.453341 0.500000 C\n0.000000 0.546659 0.000000 C\n0.500000 0.143230 0.500000 Br\n0.000000 0.856770 0.000000 Br\n0.000000 0.344089 0.000000 N\n0.500000 0.655911 0.500000 N\n",
"nsites": 6,
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"elements": [
"C",
"Br",
"N"
],
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"volume": 129.20257347921805,
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"formula_full": "C2 Br2 N2",
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{
"id": "jvasp-3546",
"created_at": "2022-09-04T14:36:03.142787Z",
"updated_at": "2022-09-04T14:36:03.142808Z",
"structure_string": "K2 Pd1 Cl4\n1.0\n7.013542 0.000000 0.000000\n0.000000 7.013542 0.000000\n0.000000 0.000000 4.047417\nK Pd Cl\n2 1 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.764725 0.235275 0.000000 Cl\n0.235275 0.235275 0.000000 Cl\n0.764725 0.764725 0.000000 Cl\n0.235275 0.764725 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Cl-K-Pd",
"density": 2.722604413820176,
"density_atomic": 0.03515971000593062,
"volume": 199.0915169328548,
"volume_molar": 17.127959129879642,
"formula_full": "K2 Pd1 Cl4",
"formula_reduced": "K2PdCl4",
"formula_anonymous": "AB2C4",
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"spacegroup": 123
},
{
"id": "jvasp-86518",
"created_at": "2022-09-04T14:36:00.005456Z",
"updated_at": "2022-09-04T14:36:00.005493Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.995790 0.083509 -1.465510\n-1.492728 6.129076 -3.152932\n0.007715 0.003278 7.374639\nK C Br N O\n2 2 2 4 8\ndirect\n0.328022 0.278892 0.127350 K\n0.671977 0.721109 0.872650 K\n0.952559 0.243085 0.537849 C\n0.047441 0.756917 0.462152 C\n0.796815 0.203473 0.711292 Br\n0.203184 0.796528 0.288709 Br\n0.822474 0.638335 0.369422 N\n0.177525 0.361666 0.630578 N\n0.834137 0.158926 0.323753 N\n0.165862 0.841075 0.676248 N\n0.272900 0.421441 0.825464 O\n0.714947 0.587805 0.473432 O\n0.727099 0.578560 0.174537 O\n0.371862 0.945516 0.741801 O\n0.628137 0.054485 0.258199 O\n0.285052 0.412196 0.526569 O\n0.924616 0.179103 0.194245 O\n0.075383 0.820898 0.805756 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.7224506667368464,
"density_atomic": 0.06616096482719261,
"volume": 272.06374706013776,
"volume_molar": 9.102256558273254,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
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"spacegroup": 2
},
{
"id": "jvasp-23802",
"created_at": "2022-09-04T14:37:37.708240Z",
"updated_at": "2022-09-04T14:37:37.708256Z",
"structure_string": "K3 Na1 S2 O8\n1.0\n2.834468 -4.909442 0.000000\n2.834468 4.909442 -0.000000\n0.000000 0.000000 7.285414\nK Na S O\n3 1 2 8\ndirect\n0.333333 0.666667 0.172763 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.827237 K\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.270121 S\n0.333333 0.666667 0.729879 S\n0.190819 0.809181 0.802424 O\n0.190819 0.381638 0.802424 O\n0.618363 0.809182 0.802424 O\n0.381638 0.190819 0.197576 O\n0.809182 0.618363 0.197576 O\n0.809181 0.190819 0.197576 O\n0.666667 0.333333 0.471269 O\n0.333333 0.666667 0.528731 O\n",
"nsites": 14,
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"elements": [
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"Na",
"S",
"O"
],
"chemical_system": "K-Na-O-S",
"density": 2.7222943598858467,
"density_atomic": 0.06904625248698612,
"volume": 202.76263368006437,
"volume_molar": 8.72189372064046,
"formula_full": "K3 Na1 S2 O8",
"formula_reduced": "K3Na(SO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.586869357142857,
"spacegroup": 164
},
{
"id": "jvasp-120313",
"created_at": "2022-09-04T14:38:53.676815Z",
"updated_at": "2022-09-04T14:38:53.676849Z",
"structure_string": "Li3 Sb1\n1.0\n5.769744 -0.000000 0.000000\n-2.884872 4.996745 0.000000\n-0.000000 0.000000 3.016781\nLi Sb\n3 1\ndirect\n0.500014 0.000000 0.000000 Li\n0.999999 0.500014 0.000000 Li\n0.499985 0.499985 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
"Li",
"Sb"
],
"chemical_system": "Li-Sb",
"density": 2.722258300625125,
"density_atomic": 0.04599096014842794,
"volume": 86.97361366430893,
"volume_molar": 13.094183597308193,
"formula_full": "Li3 Sb1",
"formula_reduced": "Li3Sb",
"formula_anonymous": "AB3",
"energy_above_hull": 0.8592190250000002,
"spacegroup": 191
},
{
"id": "jvasp-81744",
"created_at": "2022-09-04T14:37:15.064700Z",
"updated_at": "2022-09-04T14:37:15.064719Z",
"structure_string": "Ca2 Mg1 Ga1\n1.0\n-12.390894 3.917046 -0.757378\n-8.869636 1.196784 2.151097\n-7.334564 5.538622 -0.507725\nCa Mg Ga\n2 1 1\ndirect\n0.749902 0.000039 0.000041 Ca\n0.250098 -0.000040 -0.000039 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000001 Ga\n",
"nsites": 4,
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"elements": [
"Ca",
"Mg",
"Ga"
],
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"density": 2.7216453204832445,
"density_atomic": 0.03763866078264246,
"volume": 106.27370679045653,
"volume_molar": 15.999880534477425,
"formula_full": "Ca2 Mg1 Ga1",
"formula_reduced": "Ca2MgGa",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-38250",
"created_at": "2022-09-04T14:38:03.049761Z",
"updated_at": "2022-09-04T14:38:03.049793Z",
"structure_string": "Rb3 Cd1\n1.0\n0.000000 4.827650 4.827650\n4.827650 -0.000000 4.827650\n4.827650 4.827650 -0.000000\nRb Cd\n3 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.721570828300425,
"density_atomic": 0.017775534384773344,
"volume": 225.0283965260943,
"volume_molar": 33.878816971930874,
"formula_full": "Rb3 Cd1",
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"formula_anonymous": "AB3",
"energy_above_hull": 0.00103,
"spacegroup": 225
},
{
"id": "jvasp-58885",
"created_at": "2022-09-04T14:37:02.502467Z",
"updated_at": "2022-09-04T14:37:02.502488Z",
"structure_string": "Si4 H12 I4\n1.0\n0.000000 4.512711 -0.072827\n8.335815 0.000000 0.000000\n0.000000 -2.392822 -10.213925\nSi H I\n4 12 4\ndirect\n0.558681 0.928522 0.290823 Si\n0.441319 0.428521 0.209177 Si\n0.441319 0.071479 0.709177 Si\n0.558681 0.571479 0.790823 Si\n0.778817 0.013691 0.227206 H\n0.221183 0.513691 0.272794 H\n0.221183 0.986310 0.772794 H\n0.778817 0.486310 0.727206 H\n0.411730 0.462391 0.871333 H\n0.588270 0.962391 0.628667 H\n0.588270 0.537609 0.128667 H\n0.411730 0.037609 0.371333 H\n0.333830 0.667523 0.696857 H\n0.666171 0.167523 0.803143 H\n0.666171 0.332477 0.303143 H\n0.333829 0.832477 0.196857 H\n0.863748 0.730207 0.443318 I\n0.136252 0.230206 0.056682 I\n0.136252 0.269794 0.556682 I\n0.863748 0.769794 0.943318 I\n",
"nsites": 20,
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"elements": [
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"H",
"I"
],
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"density": 2.721366173675583,
"density_atomic": 0.051857658002635296,
"volume": 385.67109989779414,
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"formula_full": "Si4 H12 I4",
"formula_reduced": "SiH3I",
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},
{
"id": "jvasp-13401",
"created_at": "2022-09-04T14:37:08.017234Z",
"updated_at": "2022-09-04T14:37:08.017266Z",
"structure_string": "Si4 H12 I4\n1.0\n0.000000 4.512955 -0.072487\n8.337932 0.000000 0.000000\n0.000000 -2.393692 -10.212006\nSi H I\n4 12 4\ndirect\n0.558714 0.928701 0.290733 Si\n0.441287 0.428701 0.209268 Si\n0.441288 0.071299 0.709268 Si\n0.558714 0.571299 0.790733 Si\n0.778773 0.013758 0.227032 H\n0.221228 0.513758 0.272969 H\n0.221228 0.986242 0.772969 H\n0.778774 0.486242 0.727032 H\n0.411962 0.462136 0.871246 H\n0.588040 0.962136 0.628755 H\n0.588040 0.537864 0.128755 H\n0.411962 0.037864 0.371245 H\n0.333746 0.667311 0.696773 H\n0.666257 0.167311 0.803228 H\n0.666256 0.332689 0.303228 H\n0.333745 0.832689 0.196772 H\n0.863816 0.730459 0.443291 I\n0.136185 0.230459 0.056710 I\n0.136186 0.269540 0.556710 I\n0.863816 0.769540 0.943291 I\n",
"nsites": 20,
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"volume": 385.711359309416,
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"formula_full": "Si4 H12 I4",
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"spacegroup": 14
},
{
"id": "jvasp-57499",
"created_at": "2022-09-04T14:37:10.951587Z",
"updated_at": "2022-09-04T14:37:10.951611Z",
"structure_string": "Si6 O12\n1.0\n6.038877 0.136954 0.059612\n0.060363 6.040128 0.059612\n0.135227 0.136954 6.037657\nSi O\n6 12\ndirect\n0.252652 0.504342 0.889573 Si\n0.504343 0.889573 0.252651 Si\n0.495658 0.110426 0.747349 Si\n0.889573 0.252651 0.504343 Si\n0.110427 0.747348 0.495657 Si\n0.747349 0.495657 0.110427 Si\n-0.000000 0.500000 0.500000 O\n0.751449 0.273682 0.272847 O\n0.500001 -0.000001 0.500000 O\n0.727153 0.248550 0.726318 O\n0.500000 -0.000000 -0.000000 O\n0.273683 0.272847 0.751449 O\n-0.000000 0.500000 -0.000000 O\n0.000000 -0.000000 0.500000 O\n0.726318 0.727152 0.248551 O\n0.248551 0.726317 0.727153 O\n0.272847 0.751449 0.273682 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 18,
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},
{
"id": "jvasp-116872",
"created_at": "2022-09-04T14:38:47.384103Z",
"updated_at": "2022-09-04T14:38:47.384125Z",
"structure_string": "Li14 Ni2 O8 F4\n1.0\n5.161663 -0.026955 0.859308\n-3.056925 5.016728 0.912958\n-0.106765 0.420393 10.000787\nLi Ni O F\n14 2 8 4\ndirect\n0.130647 0.087074 0.206434 Li\n0.875392 0.883145 0.732614 Li\n0.979377 0.547482 0.285422 Li\n0.549158 0.044365 0.614960 Li\n0.486959 0.478970 0.925790 Li\n0.676848 0.701000 0.420002 Li\n0.709048 0.200840 0.085136 Li\n0.634840 0.147963 0.847423 Li\n0.212610 0.705122 0.982087 Li\n0.197865 0.192687 0.444365 Li\n0.596840 0.672763 0.141598 Li\n0.512574 0.017477 0.388543 Li\n0.112598 0.602053 0.752695 Li\n0.384826 0.381948 0.644536 Li\n0.064948 0.052170 0.925747 Ni\n0.021711 0.536074 0.512869 Ni\n0.965368 0.213574 0.614588 O\n0.660372 0.834856 0.933300 O\n0.633947 0.347979 0.466191 O\n0.058888 0.355986 0.925524 O\n0.232993 0.935323 0.799565 O\n0.351135 0.114512 0.023690 O\n0.103239 0.855932 0.386169 O\n0.390806 0.720503 0.559368 O\n0.702375 -0.062475 0.237781 F\n0.221467 0.397469 0.260914 F\n0.831531 0.520146 0.134862 F\n0.701637 0.515072 0.747837 F\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10958027559873333,
"volume": 255.52043784350238,
"volume_molar": 5.495643013394293,
"formula_full": "Li14 Ni2 O8 F4",
"formula_reduced": "Li7Ni(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 1.191476211785714,
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}
]
}