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{
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"results": [
{
"id": "jvasp-47990",
"created_at": "2022-09-04T14:35:57.224401Z",
"updated_at": "2022-09-04T14:35:57.224426Z",
"structure_string": "Li8 Mn4 F16\n1.0\n2.941253 0.000000 0.000000\n-0.000000 9.234757 0.000000\n0.000000 0.000000 10.129333\nLi Mn F\n8 4 16\ndirect\n0.749999 0.079773 0.391880 Li\n0.749999 0.059665 0.880630 Li\n0.250000 0.440335 0.380630 Li\n0.250000 0.420227 0.891880 Li\n0.749999 0.579773 0.108119 Li\n0.749999 0.559665 0.619370 Li\n0.250000 0.940336 0.119370 Li\n0.250000 0.920228 0.608119 Li\n0.250000 0.747846 0.345112 Mn\n0.749999 0.752154 0.845112 Mn\n0.250000 0.247846 0.154888 Mn\n0.749999 0.252154 0.654888 Mn\n0.749999 0.876726 0.456475 F\n0.749999 0.803039 0.188819 F\n0.250000 0.696962 0.688818 F\n0.250000 0.623274 0.956475 F\n0.749999 0.600486 0.435260 F\n0.250000 0.553407 0.222290 F\n0.749999 0.446593 0.777710 F\n0.749999 0.100486 0.064740 F\n0.749999 0.376726 0.043525 F\n0.749999 0.303038 0.311181 F\n0.250000 0.196962 0.811181 F\n0.250000 0.123274 0.543525 F\n0.250000 0.899515 0.935259 F\n0.250000 0.053407 0.277710 F\n0.250000 0.399515 0.564740 F\n0.749999 0.946594 0.722290 F\n",
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],
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"volume": 275.1304787884385,
"volume_molar": 5.917408823679182,
"formula_full": "Li8 Mn4 F16",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "jvasp-122589",
"created_at": "2022-09-04T14:38:54.555564Z",
"updated_at": "2022-09-04T14:38:54.555578Z",
"structure_string": "Na1 Sn7\n1.0\n6.725574 -0.000000 0.000000\n0.000000 6.725574 0.000000\n0.000000 -0.000000 6.725574\nNa Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Na\n0.256247 0.256247 0.756247 Sn\n0.000000 0.500000 0.000000 Sn\n0.256247 0.743752 0.243752 Sn\n0.500000 0.000000 0.000000 Sn\n0.743752 0.256247 0.243752 Sn\n0.500000 0.500000 0.500000 Sn\n0.743752 0.743752 0.756247 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Sn"
],
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"density": 4.661207560203255,
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"volume": 304.2202132986174,
"volume_molar": 22.900711831518727,
"formula_full": "Na1 Sn7",
"formula_reduced": "NaSn7",
"formula_anonymous": "AB7",
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"spacegroup": 215
},
{
"id": "jvasp-47999",
"created_at": "2022-09-04T14:36:13.144204Z",
"updated_at": "2022-09-04T14:36:13.144222Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.404967 0.000728 -0.330634\n-2.731936 4.660973 -0.358852\n-0.749444 -1.255003 9.795086\nLi Mn F\n4 4 12\ndirect\n0.474629 0.714439 0.929549 Li\n0.286102 0.525953 0.570551 Li\n0.714527 0.454834 0.429698 Li\n0.544695 0.285000 0.070433 Li\n0.290405 0.708932 0.249937 Mn\n-0.041174 0.040668 0.250067 Mn\n0.041517 -0.040960 0.749937 Mn\n0.709891 0.290684 0.750070 Mn\n0.344181 0.444801 0.383857 F\n0.254462 0.007450 0.143974 F\n-0.093478 0.314483 0.132752 F\n0.439134 0.039032 0.883902 F\n0.684683 0.092873 0.367203 F\n0.111344 0.363349 0.855892 F\n0.637307 -0.110805 0.644052 F\n0.774362 0.681498 0.867246 F\n-0.008127 0.744914 0.355992 F\n0.319305 0.226177 0.632711 F\n0.961389 0.561139 0.616072 F\n0.554853 0.655346 0.116110 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.2619415704137484,
"density_atomic": 0.08262458242457633,
"volume": 242.0587119851039,
"volume_molar": 7.288558178792973,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4228816177758621,
"spacegroup": 43
},
{
"id": "jvasp-29700",
"created_at": "2022-09-04T14:37:58.938695Z",
"updated_at": "2022-09-04T14:37:58.938721Z",
"structure_string": "Te2 Pd2 I4\n1.0\n4.052689 -0.178987 0.337981\n0.072357 6.520547 2.678323\n-0.760861 0.054599 9.430557\nTe Pd I\n2 2 4\ndirect\n0.248286 0.510567 0.149613 Te\n0.751716 0.489433 0.850387 Te\n0.250128 0.241958 0.017271 Pd\n0.749874 0.758042 0.982728 Pd\n0.251778 0.040119 0.812987 I\n0.249606 0.710471 0.578948 I\n0.748223 0.959881 0.187013 I\n0.750395 0.289529 0.421052 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Te",
"Pd",
"I"
],
"chemical_system": "I-Pd-Te",
"density": 6.460266711827506,
"density_atomic": 0.03190022756682883,
"volume": 250.78191004250797,
"volume_molar": 18.878049529220508,
"formula_full": "Te2 Pd2 I4",
"formula_reduced": "TePdI2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-117717",
"created_at": "2022-09-04T14:38:27.750324Z",
"updated_at": "2022-09-04T14:38:27.750354Z",
"structure_string": "Bi1 O1 F2\n1.0\n3.463033 -0.000000 -0.000000\n0.000000 3.463033 -0.000000\n0.000000 0.000000 4.472927\nBi O F\n1 1 2\ndirect\n0.500000 0.500000 0.676916 Bi\n0.000000 0.000000 0.822511 O\n0.000000 0.000000 0.357238 F\n0.500000 0.500000 0.153335 F\n",
"nsites": 4,
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"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.140688625764826,
"density_atomic": 0.07456841652304251,
"volume": 53.64201342218328,
"volume_molar": 8.075993886954926,
"formula_full": "Bi1 O1 F2",
"formula_reduced": "BiOF2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-43948",
"created_at": "2022-09-04T14:37:20.047811Z",
"updated_at": "2022-09-04T14:37:20.047837Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 5.745849 0.038219\n5.377519 0.000000 0.000000\n0.000000 -2.774867 -5.425313\nLi Mn F\n4 2 8\ndirect\n0.445124 0.720058 0.542612 Li\n0.054875 0.220058 0.457387 Li\n0.945124 0.779942 0.542612 Li\n0.554875 0.279942 0.457387 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.138014 0.892487 0.385055 F\n0.644782 0.804515 0.871822 F\n0.361985 0.392487 0.614944 F\n0.855217 0.304515 0.128177 F\n0.144782 0.695485 0.871822 F\n0.638014 0.607513 0.385055 F\n0.355217 0.195485 0.128178 F\n0.861985 0.107513 0.614944 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.8787746665294334,
"density_atomic": 0.08380059290862947,
"volume": 167.06325712115972,
"volume_molar": 7.1862746443406875,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4224483387684726,
"spacegroup": 14
},
{
"id": "jvasp-114087",
"created_at": "2022-09-04T14:38:47.193731Z",
"updated_at": "2022-09-04T14:38:47.193744Z",
"structure_string": "Ba2 Te1\n1.0\n6.126609 -0.000000 0.000000\n-3.063305 5.305799 -0.000000\n-0.000000 0.000000 4.164863\nBa Te\n2 1\ndirect\n0.333334 0.666667 0.000000 Ba\n0.666667 0.333334 0.000000 Ba\n0.000000 0.000000 0.000000 Te\n",
"nsites": 3,
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"elements": [
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"Te"
],
"chemical_system": "Ba-Te",
"density": 4.933757397547527,
"density_atomic": 0.022158970352556033,
"volume": 135.38535194862746,
"volume_molar": 27.176988209225826,
"formula_full": "Ba2 Te1",
"formula_reduced": "Ba2Te",
"formula_anonymous": "AB2",
"energy_above_hull": 0.4224419899999999,
"spacegroup": 191
},
{
"id": "jvasp-43799",
"created_at": "2022-09-04T14:36:11.718642Z",
"updated_at": "2022-09-04T14:36:11.718661Z",
"structure_string": "Li4 V4 F12\n1.0\n6.041004 -0.000000 0.000000\n-0.000000 6.041004 -0.000000\n-0.000000 0.000000 6.041004\nLi V F\n4 4 12\ndirect\n0.877007 0.877007 0.877007 Li\n0.122993 0.377007 0.622992 Li\n0.622992 0.122993 0.377007 Li\n0.377007 0.622992 0.122993 Li\n0.163266 0.163266 0.163266 V\n0.336734 0.836734 0.663266 V\n0.663266 0.336734 0.836734 V\n0.836734 0.663266 0.336734 V\n0.870379 0.991407 0.225800 F\n0.629620 0.008592 0.725800 F\n0.774199 0.370380 0.508592 F\n0.508592 0.774199 0.370380 F\n0.491407 0.274200 0.129620 F\n0.274200 0.129620 0.491407 F\n0.370380 0.508592 0.774199 F\n0.129620 0.491407 0.274200 F\n0.725800 0.629620 0.008592 F\n0.008592 0.725800 0.629620 F\n0.225800 0.870379 0.991407 F\n0.991407 0.225800 0.870379 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.4611266157832055,
"density_atomic": 0.09071991315028766,
"volume": 220.45876484546199,
"volume_molar": 6.6381685683755585,
"formula_full": "Li4 V4 F12",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4222370095,
"spacegroup": 198
},
{
"id": "jvasp-106471",
"created_at": "2022-09-04T14:36:45.694041Z",
"updated_at": "2022-09-04T14:36:45.694052Z",
"structure_string": "Li2 Mn1 F4\n1.0\n3.804156 -0.007326 -3.703398\n-0.682801 3.742385 -3.703398\n0.006122 0.007326 5.309118\nLi Mn F\n2 1 4\ndirect\n0.250000 0.749999 0.499999 Li\n0.750000 0.249999 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.760174 0.760171 -0.000001 F\n0.239827 0.239827 -0.000000 F\n-0.000000 0.500000 0.500000 F\n0.500000 -0.000000 0.500000 F\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.09239208085276017,
"volume": 75.76406912141624,
"volume_molar": 6.518026982850546,
"formula_full": "Li2 Mn1 F4",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4221154816256155,
"spacegroup": 139
},
{
"id": "jvasp-115148",
"created_at": "2022-09-04T14:38:43.412592Z",
"updated_at": "2022-09-04T14:38:43.412621Z",
"structure_string": "Tl1 In2 S2\n1.0\n-2.604436 2.604436 5.246828\n2.604436 -2.604436 5.246828\n2.604436 2.604436 -5.246828\nTl In S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.666063 0.666063 0.000000 S\n0.333937 0.333937 0.000000 S\n",
"nsites": 5,
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"elements": [
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"S"
],
"chemical_system": "In-S-Tl",
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"density_atomic": 0.03512253111605226,
"volume": 142.35876063370674,
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"formula_full": "Tl1 In2 S2",
"formula_reduced": "Tl(InS)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-65097",
"created_at": "2022-09-04T14:35:44.207521Z",
"updated_at": "2022-09-04T14:35:44.207547Z",
"structure_string": "Be1 Ga1 Cl4\n1.0\n0.000000 4.243165 4.243165\n4.243165 -0.000000 4.243165\n4.243165 4.243165 -0.000000\nBe Ga Cl\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Ga\n0.125141 0.624952 0.624952 Cl\n0.624952 0.624952 0.624952 Cl\n0.624952 0.125141 0.624952 Cl\n0.624952 0.624952 0.125141 Cl\n",
"nsites": 6,
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],
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},
{
"id": "jvasp-57708",
"created_at": "2022-09-04T14:38:31.547415Z",
"updated_at": "2022-09-04T14:38:31.547431Z",
"structure_string": "Na12 Co2 Se8\n1.0\n4.626511 -8.013352 -0.000000\n4.626511 8.013352 0.000000\n-0.000000 -0.000000 7.126032\nNa Co Se\n12 2 8\ndirect\n0.294984 0.147492 0.466727 Na\n0.943536 0.471768 0.141369 Na\n0.471768 0.943536 0.641369 Na\n0.528232 0.056464 0.141369 Na\n0.528232 0.471768 0.141369 Na\n0.056464 0.528232 0.641369 Na\n0.471768 0.528232 0.641369 Na\n0.852508 0.147492 0.466727 Na\n0.852508 0.705016 0.466727 Na\n0.147492 0.294984 0.966727 Na\n0.147492 0.852508 0.966727 Na\n0.705016 0.852508 0.966727 Na\n0.666667 0.333333 0.756405 Co\n0.333333 0.666667 0.256405 Co\n0.811311 0.188689 0.865305 Se\n0.666667 0.333333 0.414690 Se\n0.333333 0.666667 0.914690 Se\n0.377377 0.188689 0.865305 Se\n0.188689 0.811311 0.365306 Se\n0.188689 0.377377 0.365306 Se\n0.811311 0.622623 0.865305 Se\n0.622623 0.811311 0.365306 Se\n",
"nsites": 22,
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],
"chemical_system": "Co-Na-Se",
"density": 3.2226031827847343,
"density_atomic": 0.0416367763353322,
"volume": 528.3790421913909,
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"formula_full": "Na12 Co2 Se8",
"formula_reduced": "Na6CoSe4",
"formula_anonymous": "AB4C6",
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"spacegroup": 186
}
]
}