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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_full&page=1545",
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"results": [
{
"id": "jvasp-97708",
"created_at": "2022-09-04T14:35:52.790493Z",
"updated_at": "2022-09-04T14:35:52.790517Z",
"structure_string": "Pb5 I2 F8\n1.0\n4.252751 -0.018546 18.741044\n2.083956 3.707203 18.741044\n-0.031859 -0.018546 19.217482\nPb I F\n5 2 8\ndirect\n0.005651 0.005650 0.005650 Pb\n0.388516 0.388514 0.388515 Pb\n0.475067 0.475064 0.475066 Pb\n0.191250 0.191249 0.191250 Pb\n0.919262 0.919257 0.919261 Pb\n0.761858 0.761854 0.761857 I\n0.626046 0.626043 0.626045 I\n0.146708 0.146707 0.146708 F\n0.242442 0.242441 0.242442 F\n0.342340 0.342338 0.342340 F\n0.517729 0.517726 0.517728 F\n0.879075 0.879070 0.879074 F\n0.047989 0.047989 0.047989 F\n0.694067 0.694063 0.694066 F\n0.828215 0.828211 0.828214 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Pb",
"I",
"F"
],
"chemical_system": "F-I-Pb",
"density": 7.806184155078915,
"density_atomic": 0.048907682914785804,
"volume": 306.7002790979736,
"volume_molar": 12.313281679061884,
"formula_full": "Pb5 I2 F8",
"formula_reduced": "Pb5(IF4)2",
"formula_anonymous": "A2B5C8",
"energy_above_hull": 0.1125806666666666,
"spacegroup": 160
},
{
"id": "jvasp-29528",
"created_at": "2022-09-04T14:37:56.918094Z",
"updated_at": "2022-09-04T14:37:56.918125Z",
"structure_string": "Pb5 I10\n1.0\n4.588677 -0.000000 -0.000000\n-2.294339 3.973912 -0.000000\n0.000000 0.000000 35.214740\nPb I\n5 10\ndirect\n-0.000000 -0.000000 0.853002 Pb\n0.333333 0.666667 0.452924 Pb\n0.333333 0.666667 0.652641 Pb\n0.333333 0.666667 0.253090 Pb\n0.333333 0.666667 0.053336 Pb\n0.666667 0.333333 0.107152 I\n0.666667 0.333333 0.706430 I\n-0.000000 -0.000000 0.199287 I\n0.333333 0.666667 0.799205 I\n0.666667 0.333333 0.506718 I\n0.000000 0.000000 -0.000441 I\n0.666667 0.333333 0.306891 I\n0.666667 0.333333 0.906809 I\n-0.000000 -0.000000 0.399124 I\n-0.000000 -0.000000 0.598832 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 5.9607132354993535,
"density_atomic": 0.023359365317239044,
"volume": 642.1407344030066,
"volume_molar": 25.780412602031202,
"formula_full": "Pb5 I10",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00024,
"spacegroup": 156
},
{
"id": "jvasp-91326",
"created_at": "2022-09-04T14:35:46.829215Z",
"updated_at": "2022-09-04T14:35:46.829228Z",
"structure_string": "Pb4 W2 O10\n1.0\n5.444166 0.000000 -2.221308\n-1.108005 6.785000 -2.715591\n-0.034125 0.047332 7.698526\nPb W O\n4 2 10\ndirect\n0.508896 0.253743 0.017792 Pb\n0.491104 0.746257 0.982208 Pb\n0.136725 0.113886 0.273449 Pb\n0.863276 0.886114 0.726552 Pb\n0.830898 0.343098 0.661796 W\n0.169103 0.656902 0.338205 W\n0.746119 -0.000000 -0.000000 O\n0.253882 -0.000000 -0.000000 O\n0.700433 0.321401 0.400865 O\n0.299567 0.678599 0.599136 O\n0.904823 0.783847 0.298431 O\n0.606393 0.216153 0.701569 O\n0.916197 0.601359 0.832392 O\n0.083804 0.398641 0.167609 O\n0.393608 0.783847 0.298431 O\n0.095178 0.216153 0.701569 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Pb",
"W",
"O"
],
"chemical_system": "O-Pb-W",
"density": 7.912448618811689,
"density_atomic": 0.05620439976612112,
"volume": 284.6752223416587,
"volume_molar": 10.714714123911035,
"formula_full": "Pb4 W2 O10",
"formula_reduced": "Pb2WO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.7518648925,
"spacegroup": 12
},
{
"id": "jvasp-101280",
"created_at": "2022-09-04T14:38:17.040334Z",
"updated_at": "2022-09-04T14:38:17.040344Z",
"structure_string": "Pb4 Se4 O16\n1.0\n7.020790 0.002585 0.000000\n-1.639631 7.006080 0.000000\n0.000000 0.000000 7.463274\nPb Se O\n4 4 16\ndirect\n0.402604 0.218287 0.148311 Pb\n0.597396 0.781714 0.851689 Pb\n0.902604 0.718287 0.351689 Pb\n0.097396 0.281714 0.648311 Pb\n0.880571 0.196195 0.163859 Se\n0.619430 0.303806 0.663859 Se\n0.119430 0.803806 0.836141 Se\n0.380571 0.696194 0.336141 Se\n0.484223 0.617587 0.156803 O\n0.015777 0.882414 0.656803 O\n0.515777 0.382414 0.843196 O\n0.984223 0.117587 0.343197 O\n0.285290 0.884279 0.293141 O\n0.449720 0.262167 0.503155 O\n0.050280 0.237833 0.003155 O\n0.680667 0.026018 0.109621 O\n0.819333 0.473983 0.609621 O\n0.319333 0.973983 0.890379 O\n0.180667 0.526018 0.390379 O\n0.785290 0.384279 0.206859 O\n0.714710 0.115722 0.706858 O\n0.214710 0.615722 0.793141 O\n0.949720 0.762168 0.996844 O\n0.550280 0.737833 0.496845 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pb",
"Se",
"O"
],
"chemical_system": "O-Pb-Se",
"density": 6.334972935758361,
"density_atomic": 0.06537073376635746,
"volume": 367.1367692732158,
"volume_molar": 9.21228876139562,
"formula_full": "Pb4 Se4 O16",
"formula_reduced": "PbSeO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.918409697777778,
"spacegroup": 14
},
{
"id": "jvasp-91670",
"created_at": "2022-09-04T14:36:10.189939Z",
"updated_at": "2022-09-04T14:36:10.189961Z",
"structure_string": "Pb4 Se4\n1.0\n0.000000 4.377591 0.000000\n0.000000 -0.000000 4.377843\n12.384059 0.000000 0.000000\nPb Se\n4 4\ndirect\n0.250000 0.249647 0.625012 Pb\n0.250000 0.250352 0.125012 Pb\n0.750000 0.750352 0.374988 Pb\n0.750000 0.749647 0.874988 Pb\n0.250000 0.249759 0.875019 Se\n0.250000 0.250241 0.375019 Se\n0.750000 0.750240 0.124981 Se\n0.750000 0.749759 0.624981 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pb",
"Se"
],
"chemical_system": "Pb-Se",
"density": 8.008655971442222,
"density_atomic": 0.03370789318919947,
"volume": 237.33313604314267,
"volume_molar": 17.865669403300434,
"formula_full": "Pb4 Se4",
"formula_reduced": "PbSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2478770933333333,
"spacegroup": 225
},
{
"id": "jvasp-107533",
"created_at": "2022-09-04T14:36:57.293960Z",
"updated_at": "2022-09-04T14:36:57.293996Z",
"structure_string": "Pb4 Se3 S1\n1.0\n4.350927 -0.000000 0.000000\n0.000000 4.350927 0.000000\n0.000000 -0.000000 12.298717\nPb Se S\n4 3 1\ndirect\n0.000000 0.000000 0.255076 Pb\n0.500000 0.500000 -0.000000 Pb\n0.000000 0.000000 0.744925 Pb\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 0.251149 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.748852 Se\n0.000000 0.000000 0.500000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pb",
"Se",
"S"
],
"chemical_system": "Pb-S-Se",
"density": 7.829376236462146,
"density_atomic": 0.03436106256026163,
"volume": 232.82167092387752,
"volume_molar": 17.52606092852487,
"formula_full": "Pb4 Se3 S1",
"formula_reduced": "Pb4Se3S",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.9515141725,
"spacegroup": 123
},
{
"id": "jvasp-117339",
"created_at": "2022-09-04T14:38:26.361585Z",
"updated_at": "2022-09-04T14:38:26.361610Z",
"structure_string": "Pb4 Se2 N4 O18\n1.0\n5.550806 -0.000000 0.000000\n0.000000 7.300724 0.000000\n-0.000000 -0.000000 10.121949\nPb Se N O\n4 2 4 18\ndirect\n0.500000 0.895402 0.160284 Pb\n-0.000000 0.395402 0.839716 Pb\n0.500000 0.097911 0.528710 Pb\n-0.000000 0.597911 0.471290 Pb\n0.500000 0.639964 0.682186 Se\n-0.000000 0.139965 0.317814 Se\n0.500000 0.496899 0.271076 N\n0.000000 -0.003101 0.728925 N\n0.500000 0.262251 -0.003919 N\n-0.000000 0.762251 0.003919 N\n0.698995 0.204757 0.043323 O\n0.801302 0.078732 0.754260 O\n0.198698 0.078732 0.754260 O\n-0.000000 0.839004 0.680210 O\n0.500000 0.339004 0.319790 O\n0.801006 0.704757 0.956677 O\n0.198995 0.704757 0.956677 O\n0.301005 0.204757 0.043323 O\n0.739393 0.489987 0.650084 O\n0.500000 0.374903 0.900737 O\n0.760608 0.989986 0.349917 O\n0.239393 0.989986 0.349917 O\n0.301302 0.578732 0.245740 O\n0.260608 0.489987 0.650084 O\n-0.000000 0.260760 0.464612 O\n0.500000 0.760760 0.535388 O\n-0.000000 0.874903 0.099263 O\n0.698699 0.578732 0.245740 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pb",
"Se",
"N",
"O"
],
"chemical_system": "N-O-Pb-Se",
"density": 5.387098036084161,
"density_atomic": 0.06826088381377138,
"volume": 410.1909971806006,
"volume_molar": 8.822242583951216,
"formula_full": "Pb4 Se2 N4 O18",
"formula_reduced": "Pb2SeN2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.933826643333333,
"spacegroup": 31
},
{
"id": "jvasp-109695",
"created_at": "2022-09-04T14:38:27.978556Z",
"updated_at": "2022-09-04T14:38:27.978578Z",
"structure_string": "Pb4 Se1 S3\n1.0\n4.247326 0.014146 13.523292\n2.085504 3.700088 13.523292\n0.024120 0.014146 14.174576\nPb Se S\n4 1 3\ndirect\n0.874220 0.874223 0.874220 Pb\n0.125779 0.125779 0.125779 Pb\n0.377393 0.377394 0.377393 Pb\n0.622606 0.622608 0.622606 Pb\n0.000000 0.000000 0.000000 Se\n0.248469 0.248470 0.248469 S\n0.499999 0.500001 0.499999 S\n0.751530 0.751533 0.751530 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pb",
"Se",
"S"
],
"chemical_system": "Pb-S-Se",
"density": 7.552823961231068,
"density_atomic": 0.03624399025514302,
"volume": 220.7262485086007,
"volume_molar": 16.615556724319166,
"formula_full": "Pb4 Se1 S3",
"formula_reduced": "Pb4SeS3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.0951945808333334,
"spacegroup": 166
},
{
"id": "jvasp-85534",
"created_at": "2022-09-04T14:35:46.694978Z",
"updated_at": "2022-09-04T14:35:46.695005Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256782 0.000057 1.001664\n1.175193 8.154535 4.553146\n-0.068603 -0.168781 9.838541\nPb Se Br\n4 1 6\ndirect\n0.004763 -0.005843 -0.008378 Pb\n0.257282 0.499335 0.981038 Pb\n0.495642 0.533861 0.470032 Pb\n0.765441 0.010708 0.453529 Pb\n0.968955 0.747067 0.310186 Se\n0.359720 0.119184 0.156534 Br\n0.632567 0.819819 0.910330 Br\n0.120845 0.176384 0.576974 Br\n0.888207 0.401980 0.816746 Br\n0.301946 0.762737 0.628534 Br\n0.682066 0.401050 0.229834 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Pb",
"Se",
"Br"
],
"chemical_system": "Br-Pb-Se",
"density": 6.67386188053753,
"density_atomic": 0.03187034253452526,
"volume": 345.14847112432693,
"volume_molar": 18.895751601904475,
"formula_full": "Pb4 Se1 Br6",
"formula_reduced": "Pb4SeBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.1276228433333333,
"spacegroup": 8
},
{
"id": "jvasp-33182",
"created_at": "2022-09-04T14:38:10.787709Z",
"updated_at": "2022-09-04T14:38:10.787733Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256743 -0.000251 1.001800\n1.174942 8.644123 4.554686\n0.030786 0.049527 9.411794\nPb Se Br\n4 1 6\ndirect\n-0.008620 0.008964 0.005333 Pb\n0.230513 0.547126 0.988879 Pb\n0.500421 0.530607 0.465712 Pb\n0.738583 0.019597 0.500097 Pb\n0.027093 0.690449 0.252465 Se\n0.363555 0.090385 0.179614 Br\n0.636301 0.844047 0.880365 Br\n0.107772 0.183822 0.597559 Br\n0.875114 0.423724 0.823059 Br\n0.313817 0.770854 0.598406 Br\n0.694063 0.372107 0.236807 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Pb",
"Se",
"Br"
],
"chemical_system": "Br-Pb-Se",
"density": 6.673855749369482,
"density_atomic": 0.03187031325576143,
"volume": 345.14878820688875,
"volume_molar": 18.8957689611392,
"formula_full": "Pb4 Se1 Br6",
"formula_reduced": "Pb4SeBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.1276228433333333,
"spacegroup": 8
},
{
"id": "jvasp-55532",
"created_at": "2022-09-04T14:37:13.384968Z",
"updated_at": "2022-09-04T14:37:13.384982Z",
"structure_string": "Pb4 S4 O12\n1.0\n5.528873 0.000000 0.000000\n-0.000000 6.832260 0.000000\n0.000000 0.000000 7.908667\nPb S O\n4 4 12\ndirect\n0.250000 0.366259 0.685754 Pb\n0.750000 0.633741 0.314247 Pb\n0.750000 0.866259 0.814247 Pb\n0.250000 0.133741 0.185753 Pb\n0.750000 0.351977 0.966391 S\n0.250000 0.648023 0.033609 S\n0.250000 0.851977 0.533610 S\n0.750000 0.148023 0.466391 S\n0.250000 0.984375 0.689519 O\n0.750000 0.015625 0.310482 O\n0.529991 0.284879 0.438785 O\n0.029992 0.715121 0.561215 O\n0.470008 0.784879 0.061215 O\n0.529991 0.215121 0.938786 O\n0.470008 0.715121 0.561215 O\n0.970008 0.284879 0.438785 O\n0.250000 0.515625 0.189519 O\n0.029992 0.784879 0.061215 O\n0.970008 0.215121 0.938786 O\n0.750000 0.484375 0.810482 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S",
"density": 6.386821727271044,
"density_atomic": 0.06694616550944278,
"volume": 298.7475062657471,
"volume_molar": 8.995497672156556,
"formula_full": "Pb4 S4 O12",
"formula_reduced": "PbSO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.715916264,
"spacegroup": 62
},
{
"id": "jvasp-91537",
"created_at": "2022-09-04T14:36:21.017149Z",
"updated_at": "2022-09-04T14:36:21.017182Z",
"structure_string": "Pb4 S4\n1.0\n4.099677 0.000000 0.000000\n0.000000 5.647366 5.419833\n0.000000 -5.647366 5.419833\nPb S\n4 4\ndirect\n0.000000 0.344968 0.675264 Pb\n0.000000 0.675264 0.344968 Pb\n0.500000 0.138955 0.138955 Pb\n0.000000 0.825621 0.825621 Pb\n0.500000 0.106776 0.767213 S\n0.500000 0.767213 0.106776 S\n0.000000 0.317769 0.317769 S\n0.500000 0.627633 0.627633 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 6.332523148326409,
"density_atomic": 0.031877078367800356,
"volume": 250.96402837472561,
"volume_molar": 18.891758807115398,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy_above_hull": 0.50386541,
"spacegroup": 38
}
]
}