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{
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"results": [
{
"id": "jvasp-41445",
"created_at": "2022-09-04T14:37:39.177766Z",
"updated_at": "2022-09-04T14:37:39.177799Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n-4.034908 -0.000439 0.000063\n2.018023 6.779784 0.041854\n-0.000154 -0.153614 -10.453073\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.500691 0.501527 0.497257 Tm\n0.500675 0.501499 0.997259 Tm\n0.968197 0.437887 0.247664 Cu\n0.033571 0.565016 0.746987 Cu\n0.744945 0.987775 0.754079 Pb\n0.256654 0.015313 0.240489 Pb\n0.860660 0.221683 0.432870 Se\n0.861172 0.222682 0.054110 Se\n0.140180 0.780326 0.940432 Se\n0.140662 0.781259 0.561719 Se\n0.579671 0.660165 0.249215 Se\n0.421873 0.342809 0.745285 Se\n",
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{
"id": "jvasp-46671",
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"updated_at": "2022-09-04T14:37:59.787997Z",
"structure_string": "Li3 Ti1 V3 O8\n1.0\n-4.028251 -0.001341 0.001041\n2.012124 6.056241 0.006530\n-0.001026 -1.967358 -6.224095\nLi Ti V O\n3 1 3 8\ndirect\n0.059570 0.115516 0.358081 Li\n0.824731 0.645851 0.996423 Li\n0.943319 0.883027 0.641554 Li\n0.707031 0.410459 0.288587 Ti\n0.607615 0.211616 0.693080 V\n0.290085 0.576570 0.702028 V\n0.389781 0.775933 0.299296 V\n0.659552 0.315498 0.004813 O\n0.561066 0.118496 0.355807 O\n0.116727 0.229841 0.674393 O\n0.777102 0.550598 0.671142 O\n0.226792 0.449970 0.349941 O\n0.882987 0.762344 0.315262 O\n0.437917 0.872224 0.632453 O\n0.347428 0.691248 0.998936 O\n",
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"density_atomic": 0.09883328684399803,
"volume": 151.7707290629374,
"volume_molar": 6.093231291098879,
"formula_full": "Li3 Ti1 V3 O8",
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"formula_anonymous": "AB3C3D8",
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"spacegroup": 8
},
{
"id": "jvasp-25798",
"created_at": "2022-09-04T14:37:39.341825Z",
"updated_at": "2022-09-04T14:37:39.341842Z",
"structure_string": "Tl8 In8 Si8 S32\n1.0\n7.540932 -0.000000 0.000000\n-0.000000 11.941730 0.000000\n0.000000 0.000000 16.779948\nTl In Si S\n8 8 8 32\ndirect\n0.250000 0.362913 0.061475 Tl\n0.250000 0.034221 0.168812 Tl\n0.250000 0.465779 0.668812 Tl\n0.250000 0.137087 0.561475 Tl\n0.750000 0.965779 0.831188 Tl\n0.750000 0.637087 0.938526 Tl\n0.750000 0.862913 0.438525 Tl\n0.750000 0.534221 0.331188 Tl\n0.007304 0.722027 0.151928 In\n0.507304 0.277973 0.848073 In\n0.492696 0.777973 0.651928 In\n0.507304 0.222027 0.348073 In\n0.007304 0.777973 0.651928 In\n0.492696 0.722027 0.151928 In\n0.992696 0.277973 0.848073 In\n0.992696 0.222027 0.348073 In\n0.250000 0.708486 0.831401 Si\n0.750000 0.291514 0.168599 Si\n0.250000 0.819117 0.983143 Si\n0.250000 0.680883 0.483143 Si\n0.750000 0.319117 0.516857 Si\n0.250000 0.791514 0.331401 Si\n0.750000 0.208486 0.668599 Si\n0.750000 0.180883 0.016857 Si\n0.013497 0.847298 0.273784 S\n0.986502 0.347298 0.226216 S\n0.750000 0.412728 0.841844 S\n0.750000 0.599697 0.142804 S\n0.486503 0.847298 0.273784 S\n0.013497 0.652702 0.773784 S\n0.250000 0.858454 0.451894 S\n0.988407 0.366200 0.457562 S\n0.250000 0.641546 0.951894 S\n0.986502 0.152702 0.726216 S\n0.750000 0.386057 0.637284 S\n0.750000 0.113943 0.137284 S\n0.513497 0.347298 0.226216 S\n0.750000 0.141546 0.548106 S\n0.250000 0.099697 0.357196 S\n0.513497 0.152702 0.726216 S\n0.488407 0.633800 0.542438 S\n0.250000 0.400303 0.857196 S\n0.511593 0.366200 0.457562 S\n0.750000 0.900303 0.642804 S\n0.011593 0.866200 0.042438 S\n0.250000 0.912728 0.658156 S\n0.486503 0.652702 0.773784 S\n0.011593 0.633800 0.542438 S\n0.988407 0.133800 0.957562 S\n0.750000 0.358454 0.048106 S\n0.488407 0.866200 0.042438 S\n0.250000 0.587272 0.158156 S\n0.250000 0.886057 0.862716 S\n0.750000 0.087272 0.341844 S\n0.511593 0.133800 0.957562 S\n0.250000 0.613943 0.362716 S\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.180704435581945,
"density_atomic": 0.03705997688768376,
"volume": 1511.0640832215583,
"volume_molar": 16.249715368822464,
"formula_full": "Tl8 In8 Si8 S32",
"formula_reduced": "TlInSiS4",
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},
{
"id": "jvasp-26375",
"created_at": "2022-09-04T14:37:46.574462Z",
"updated_at": "2022-09-04T14:37:46.574483Z",
"structure_string": "Cd2 Bi2 Cl2 O4\n1.0\n0.000000 6.137731 0.125695\n4.220433 0.000000 0.000000\n0.000000 -1.213145 -7.528638\nCd Bi Cl O\n2 2 2 4\ndirect\n0.343441 0.750000 0.098138 Cd\n0.656559 0.250000 0.901862 Cd\n0.693754 0.250000 0.404216 Bi\n0.306247 0.750000 0.595783 Bi\n0.034380 0.250000 0.806300 Cl\n0.965621 0.750000 0.193700 Cl\n0.487259 0.250000 0.144601 O\n0.512742 0.750000 0.855398 O\n0.548443 0.750000 0.408520 O\n0.451558 0.250000 0.591479 O\n",
"nsites": 10,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Bi-Cd-Cl-O",
"density": 6.64366678875613,
"density_atomic": 0.05144631123580519,
"volume": 194.37739577021958,
"volume_molar": 11.705680378904908,
"formula_full": "Cd2 Bi2 Cl2 O4",
"formula_reduced": "CdBiClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.5742130235000003,
"spacegroup": 11
},
{
"id": "jvasp-38085",
"created_at": "2022-09-04T14:37:59.593991Z",
"updated_at": "2022-09-04T14:37:59.594018Z",
"structure_string": "Rb2 Na1 Tl1 F6\n1.0\n-0.000000 4.429275 4.429275\n4.429275 -0.000000 4.429275\n4.429275 4.429275 -0.000000\nRb Na Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750001 0.750001 Rb\n0.000000 0.000000 0.000000 Na\n0.500001 0.500001 0.500001 Tl\n0.253152 0.746849 0.746849 F\n0.253152 0.746849 0.253152 F\n0.746849 0.253152 0.746849 F\n0.746849 0.746849 0.253152 F\n0.253152 0.253152 0.746849 F\n0.746849 0.253152 0.253152 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
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"F"
],
"chemical_system": "F-Na-Rb-Tl",
"density": 4.894910433882805,
"density_atomic": 0.0575402929918987,
"volume": 173.7912596553503,
"volume_molar": 10.465954285022287,
"formula_full": "Rb2 Na1 Tl1 F6",
"formula_reduced": "Rb2NaTlF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109000",
"created_at": "2022-09-04T14:37:46.569868Z",
"updated_at": "2022-09-04T14:37:46.569888Z",
"structure_string": "Rb2 Y1 Ag1 Cl6\n1.0\n6.490980 -0.000000 3.747569\n2.163660 6.119755 3.747569\n-0.000000 -0.000000 7.495138\nRb Y Ag Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.746455 0.253544 0.253545 Cl\n0.253545 0.253544 0.746456 Cl\n0.253545 0.746455 0.746456 Cl\n0.253545 0.746455 0.253545 Cl\n0.746455 0.253544 0.746456 Cl\n0.746456 0.746455 0.253545 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Y",
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"Cl"
],
"chemical_system": "Ag-Cl-Rb-Y",
"density": 3.2372277163852043,
"density_atomic": 0.033587374734787574,
"volume": 297.73092059030927,
"volume_molar": 17.92977512399225,
"formula_full": "Rb2 Y1 Ag1 Cl6",
"formula_reduced": "Rb2YAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-40729",
"created_at": "2022-09-04T14:37:59.596479Z",
"updated_at": "2022-09-04T14:37:59.596505Z",
"structure_string": "Li3 Al2 Cr1 O6\n1.0\n2.475080 4.287669 0.014525\n-2.475080 4.287669 -0.014525\n-1.680056 0.000000 4.742360\nLi Al Cr O\n3 2 1 6\ndirect\n0.165795 0.165795 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.834205 0.834206 0.500000 Li\n0.333225 0.333225 -0.000000 Al\n0.666776 0.666776 -0.000000 Al\n0.000000 0.000000 0.000000 Cr\n0.270926 0.729075 0.779847 O\n0.417453 0.926717 0.219022 O\n0.073283 0.582548 0.219022 O\n0.926716 0.417453 0.780978 O\n0.582547 0.073284 0.780978 O\n0.729074 0.270926 0.220153 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Al-Cr-Li-O",
"density": 3.667630303440282,
"density_atomic": 0.11897186647760861,
"volume": 100.86418205650736,
"volume_molar": 5.061819183221281,
"formula_full": "Li3 Al2 Cr1 O6",
"formula_reduced": "Li3Al2CrO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.284992833333334,
"spacegroup": 12
},
{
"id": "jvasp-28545",
"created_at": "2022-09-04T14:37:46.566065Z",
"updated_at": "2022-09-04T14:37:46.566089Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.237703 0.000000 0.000000\n-1.618852 2.800653 -0.134836\n0.000000 -0.960429 19.168473\nMo W Se S\n1 2 2 4\ndirect\n0.222948 0.445895 0.017132 Mo\n0.445002 0.890004 0.681176 W\n0.665350 0.330701 0.342625 W\n0.748186 0.496371 0.591310 Se\n0.808484 0.616966 0.771018 Se\n0.359440 0.718880 0.424324 S\n0.529022 0.058045 0.935901 S\n0.583562 0.167125 0.098403 S\n0.304603 0.609205 0.260950 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 7.180581279266426,
"density_atomic": 0.05190480674256638,
"volume": 173.39434562655313,
"volume_molar": 11.60227951501326,
"formula_full": "Mo1 W2 Se2 S4",
"formula_reduced": "MoW2(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 4.149614737037037,
"spacegroup": 160
},
{
"id": "jvasp-31901",
"created_at": "2022-09-04T14:38:15.703760Z",
"updated_at": "2022-09-04T14:38:15.703801Z",
"structure_string": "Sb1 I3 Br2 Cl6\n1.0\n7.146852 -0.032621 0.857734\n1.059731 7.154389 0.286108\n-0.003664 0.053322 7.707742\nSb I Br Cl\n1 3 2 6\ndirect\n0.000000 0.500000 0.500000 Sb\n0.336375 0.771364 0.825302 I\n0.000000 0.000000 0.000000 I\n0.663625 0.228636 0.174697 I\n0.513408 0.747676 0.093491 Br\n0.486593 0.252324 0.906509 Br\n0.840421 0.218313 0.500056 Cl\n0.903117 0.526845 0.805713 Cl\n0.159579 0.781687 0.499943 Cl\n0.288695 0.298892 0.557616 Cl\n0.711305 0.701108 0.442384 Cl\n0.096884 0.473155 0.194286 Cl\n",
"nsites": 12,
"nelements": 4,
"elements": [
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],
"chemical_system": "Br-Cl-I-Sb",
"density": 3.6846031928329035,
"density_atomic": 0.030430922114089123,
"volume": 394.3357337319777,
"volume_molar": 19.789544126932082,
"formula_full": "Sb1 I3 Br2 Cl6",
"formula_reduced": "SbI3(BrCl3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 0.0792881283333333,
"spacegroup": 2
},
{
"id": "jvasp-48313",
"created_at": "2022-09-04T14:38:16.125548Z",
"updated_at": "2022-09-04T14:38:16.125587Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n6.200205 -0.000000 0.000000\n-0.000000 6.258346 0.000000\n0.000000 0.000000 8.972500\nLi Mn O F\n4 8 4 12\ndirect\n0.749999 0.965143 0.104960 Li\n0.250000 0.034858 0.895039 Li\n0.250000 0.534858 0.604960 Li\n0.749999 0.465142 0.395039 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.749999 0.260066 0.734247 Mn\n0.749999 0.760066 0.765753 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.239935 0.234247 Mn\n0.250000 0.739935 0.265753 Mn\n0.749999 0.201064 0.514659 O\n0.250000 0.798937 0.485341 O\n0.250000 0.298937 0.014659 O\n0.749999 0.701064 0.985341 O\n0.749999 0.232251 0.976648 F\n0.250000 0.767750 0.023352 F\n0.999020 0.003902 0.758008 F\n0.500978 0.003902 0.758008 F\n0.999020 0.503902 0.741992 F\n0.500978 0.503902 0.741992 F\n0.250000 0.267749 0.476648 F\n0.749999 0.732251 0.523352 F\n0.499021 0.496099 0.258008 F\n0.000979 0.496099 0.258008 F\n0.000979 0.996099 0.241992 F\n0.499021 0.996099 0.241992 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.621203911131723,
"density_atomic": 0.08042275480854373,
"volume": 348.1601701739445,
"volume_molar": 7.488105542189454,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.4967869757512315,
"spacegroup": 62
},
{
"id": "jvasp-108094",
"created_at": "2022-09-04T14:38:27.129278Z",
"updated_at": "2022-09-04T14:38:27.129300Z",
"structure_string": "Na1 Li1 As2 S4\n1.0\n5.151328 0.005394 -1.996742\n-0.816563 5.055342 -2.163769\n-0.050794 -0.005532 6.588432\nNa Li As S\n1 1 2 4\ndirect\n0.475384 0.220204 0.951214 Na\n0.976901 0.748901 0.962169 Li\n0.156219 0.473540 0.393325 As\n0.654904 0.909399 0.390323 As\n0.509013 0.739153 -0.005591 S\n0.996447 0.261563 -0.002778 S\n0.248700 0.917519 0.444120 S\n0.772240 0.538878 0.485537 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "As-Li-Na-S",
"density": 2.99088660888362,
"density_atomic": 0.046778062053924485,
"volume": 171.02033835385947,
"volume_molar": 12.873856879872106,
"formula_full": "Na1 Li1 As2 S4",
"formula_reduced": "NaLi(AsS2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.6882490625,
"spacegroup": 1
},
{
"id": "jvasp-46700",
"created_at": "2022-09-04T14:38:05.001614Z",
"updated_at": "2022-09-04T14:38:05.001627Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.541933 0.055978 -0.019391\n-2.261672 -6.597883 0.002325\n-0.030842 0.007708 -8.250604\nLi Mn O F\n12 2 4 8\ndirect\n0.978475 0.006736 0.346201 Li\n0.587314 0.178625 0.159412 Li\n0.307324 0.329004 0.297214 Li\n0.693479 0.170773 0.796266 Li\n0.587961 0.678509 0.339629 Li\n0.020529 0.494013 0.846201 Li\n-0.020529 0.505986 0.153799 Li\n0.412039 0.321490 0.660371 Li\n0.306521 0.829226 0.203734 Li\n0.692676 0.670995 0.702786 Li\n0.412685 0.821374 0.840587 Li\n0.021525 0.993263 0.653799 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.227544 0.076358 0.182008 O\n0.771907 0.423878 0.681663 O\n0.228093 0.576121 0.318337 O\n0.772456 0.923641 0.817992 O\n0.668507 0.438436 0.273647 F\n0.853174 0.292723 0.004025 F\n0.853226 0.792818 0.495413 F\n0.667933 0.938582 0.225870 F\n0.332067 0.061416 0.774130 F\n0.146774 0.207181 0.504587 F\n0.146826 0.707276 -0.004025 F\n0.331492 0.561563 0.726353 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.2598697483909502,
"density_atomic": 0.08648126005148234,
"volume": 300.64316806348785,
"volume_molar": 6.963521063887156,
"formula_full": "Li12 Mn2 O4 F8",
"formula_reduced": "Li6Mn(OF2)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 14
}
]
}