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"results": [
{
"id": "jvasp-12614",
"created_at": "2022-09-04T14:36:53.341624Z",
"updated_at": "2022-09-04T14:36:53.341646Z",
"structure_string": "Co2 P2 O7\n1.0\n4.509415 0.002107 -0.607826\n-0.901805 5.022954 -1.247736\n-0.023183 0.036721 5.253407\nCo P O\n2 2 7\ndirect\n0.500000 0.316984 0.683015 Co\n0.500000 0.683015 0.316984 Co\n0.904393 0.217493 0.217492 P\n0.095608 0.782506 0.782507 P\n0.000000 0.000000 0.000000 O\n0.279948 0.618966 0.928266 O\n0.720053 0.071734 0.381033 O\n0.720053 0.381034 0.071733 O\n0.791852 0.621931 0.621930 O\n0.208148 0.378069 0.378069 O\n0.279948 0.928265 0.618966 O\n",
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],
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"volume": 119.1587416467022,
"volume_molar": 6.523551954371953,
"formula_full": "Co2 P2 O7",
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{
"id": "jvasp-57549",
"created_at": "2022-09-04T14:37:17.722838Z",
"updated_at": "2022-09-04T14:37:17.722865Z",
"structure_string": "Co2 P2 O7\n1.0\n4.549880 0.018894 0.013687\n-0.746690 5.196176 0.044077\n-0.733885 -1.370617 5.022843\nCo P O\n2 2 7\ndirect\n0.499631 0.317229 0.683242 Co\n0.500368 0.682771 0.316758 Co\n0.095620 0.782478 0.782545 P\n0.904379 0.217521 0.217456 P\n0.720024 0.071481 0.380727 O\n0.279934 0.618690 0.928014 O\n0.208142 0.378203 0.377952 O\n0.000000 0.000000 0.000000 O\n0.279974 0.928518 0.619273 O\n0.791856 0.621796 0.622048 O\n0.720064 0.381310 0.071986 O\n",
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"density_atomic": 0.0923118782876373,
"volume": 119.16126292788427,
"volume_molar": 6.523689986282626,
"formula_full": "Co2 P2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
},
{
"id": "jvasp-105667",
"created_at": "2022-09-04T14:35:41.330637Z",
"updated_at": "2022-09-04T14:35:41.330656Z",
"structure_string": "Rb2 Y1 Ag1 Br6\n1.0\n6.823934 0.000000 3.939800\n2.274644 6.433666 3.939800\n-0.000000 -0.000000 7.879600\nRb Y Ag Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.748186 0.251814 0.251814 Br\n0.251813 0.251814 0.748187 Br\n0.251813 0.748187 0.748187 Br\n0.251813 0.748187 0.251814 Br\n0.748186 0.251814 0.748187 Br\n0.748185 0.748187 0.251814 Br\n",
"nsites": 10,
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"elements": [
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"Y",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Rb-Y",
"density": 4.066338518623428,
"density_atomic": 0.028906965206048317,
"volume": 345.93738667204195,
"volume_molar": 20.832836366855844,
"formula_full": "Rb2 Y1 Ag1 Br6",
"formula_reduced": "Rb2YAgBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-52409",
"created_at": "2022-09-04T14:37:03.240383Z",
"updated_at": "2022-09-04T14:37:03.240399Z",
"structure_string": "Zn4 P2 H2 O10\n1.0\n5.553683 0.029463 0.041485\n0.294231 5.733682 0.009684\n1.445450 1.324817 6.241800\nZn P H O\n4 2 2 10\ndirect\n0.385315 0.248683 0.508577 Zn\n0.614685 0.751317 0.491421 Zn\n0.026099 0.737373 0.811892 Zn\n0.973901 0.262627 0.188107 Zn\n0.832397 0.249955 0.726518 P\n0.167603 0.750045 0.273480 P\n0.434678 0.905993 0.825347 H\n0.565322 0.094007 0.174652 H\n0.027849 0.248097 0.513298 O\n0.972151 0.751903 0.486701 O\n0.405543 0.619715 0.329196 O\n0.594457 0.380285 0.670802 O\n0.771083 0.992762 0.851996 O\n0.939655 0.387698 0.865980 O\n0.228917 0.007238 0.148003 O\n0.360311 0.889121 0.705893 O\n0.060345 0.612302 0.134019 O\n0.639689 0.110879 0.294105 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 4.066187532051594,
"density_atomic": 0.09076910078758219,
"volume": 198.3053687192913,
"volume_molar": 6.634571354951517,
"formula_full": "Zn4 P2 H2 O10",
"formula_reduced": "Zn2PHO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6949793111111109,
"spacegroup": 2
},
{
"id": "jvasp-71999",
"created_at": "2022-09-04T14:36:00.676628Z",
"updated_at": "2022-09-04T14:36:00.676654Z",
"structure_string": "Be1 V1 Si2\n1.0\n-1.762670 1.762670 3.815852\n1.762670 -1.762670 3.815852\n1.762670 1.762670 -3.815852\nBe V Si\n1 1 2\ndirect\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 V\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"V",
"Si"
],
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"density": 4.066119104112468,
"density_atomic": 0.08434638073016197,
"volume": 47.42349304585649,
"volume_molar": 7.139773761325723,
"formula_full": "Be1 V1 Si2",
"formula_reduced": "BeVSi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.099651875,
"spacegroup": 139
},
{
"id": "jvasp-91316",
"created_at": "2022-09-04T14:36:19.654256Z",
"updated_at": "2022-09-04T14:36:19.654274Z",
"structure_string": "Cr2 S2 Br2\n1.0\n3.542048 -0.000000 0.000000\n-0.000000 4.736949 0.000000\n0.000000 0.000000 7.981824\nCr S Br\n2 2 2\ndirect\n0.750000 0.250000 0.872122 Cr\n0.250000 0.750000 0.127878 Cr\n0.750000 0.750000 0.926488 S\n0.250000 0.250000 0.073511 S\n0.250000 0.250000 0.648644 Br\n0.750000 0.750000 0.351355 Br\n",
"nsites": 6,
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"elements": [
"Cr",
"S",
"Br"
],
"chemical_system": "Br-Cr-S",
"density": 4.066073387649811,
"density_atomic": 0.044801850435329,
"volume": 133.9230398231193,
"volume_molar": 13.441723280365165,
"formula_full": "Cr2 S2 Br2",
"formula_reduced": "CrSBr",
"formula_anonymous": "ABC",
"energy_above_hull": 1.691243835,
"spacegroup": 59
},
{
"id": "jvasp-106617",
"created_at": "2022-09-04T14:36:52.823720Z",
"updated_at": "2022-09-04T14:36:52.823754Z",
"structure_string": "Yb1 Mg3\n1.0\n4.518713 -0.000000 2.608880\n1.506238 4.260284 2.608880\n-0.000000 -0.000000 5.217761\nYb Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.749999 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 4.0659989409844774,
"density_atomic": 0.03982194785400793,
"volume": 100.44712063469329,
"volume_molar": 15.12266748497059,
"formula_full": "Yb1 Mg3",
"formula_reduced": "YbMg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.000535,
"spacegroup": 225
},
{
"id": "jvasp-56694",
"created_at": "2022-09-04T14:38:33.512478Z",
"updated_at": "2022-09-04T14:38:33.512511Z",
"structure_string": "Ba2 Fe4 P4 O14 F4\n1.0\n4.587583 0.000000 0.000000\n0.000000 6.929157 0.000000\n0.000000 0.000000 11.844402\nBa Fe P O F\n2 4 4 14 4\ndirect\n0.381628 0.000000 0.000000 Ba\n0.618372 0.500000 0.500000 Ba\n0.000000 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 Fe\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.512426 0.000000 0.374871 P\n0.487574 0.500000 0.874871 P\n0.512426 0.000000 0.625129 P\n0.487574 0.500000 0.125129 P\n0.249347 0.000000 0.704195 O\n0.750652 0.500000 0.795805 O\n0.367339 0.000000 0.500000 O\n0.632660 0.500000 0.000000 O\n0.306432 0.684128 0.865838 O\n0.306432 0.315872 0.134162 O\n0.693567 0.184128 0.365838 O\n0.306432 0.315872 0.865838 O\n0.249347 0.000000 0.295805 O\n0.693567 0.815872 0.365838 O\n0.693567 0.815872 0.634162 O\n0.306432 0.684128 0.134162 O\n0.750652 0.500000 0.204195 O\n0.693567 0.184128 0.634162 O\n0.864244 0.000000 0.864552 F\n0.135755 0.500000 0.635448 F\n0.135755 0.500000 0.364552 F\n0.864244 0.000000 0.135448 F\n",
"nsites": 28,
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"elements": [
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"Fe",
"P",
"O",
"F"
],
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"density": 4.0659511368506065,
"density_atomic": 0.07436705031388613,
"volume": 376.51083217390595,
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"formula_full": "Ba2 Fe4 P4 O14 F4",
"formula_reduced": "BaFe2P2O7F2",
"formula_anonymous": "AB2C2D2E7",
"energy_above_hull": 2.4062645025,
"spacegroup": 59
},
{
"id": "jvasp-37113",
"created_at": "2022-09-04T14:38:00.460976Z",
"updated_at": "2022-09-04T14:38:00.460990Z",
"structure_string": "Rb1 Sn1 S2\n1.0\n-2.030878 -3.517586 0.000000\n-4.061757 -0.000000 0.000000\n-2.030878 -1.172529 -7.669651\nRb Sn S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500001 0.500000 0.500000 Sn\n0.768060 0.768060 0.695823 S\n0.231941 0.231941 0.304177 S\n",
"nsites": 4,
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"elements": [
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"Sn",
"S"
],
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"density": 4.065819849311111,
"density_atomic": 0.03650276204540453,
"volume": 109.5807488492114,
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"formula_full": "Rb1 Sn1 S2",
"formula_reduced": "RbSnS2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-12926",
"created_at": "2022-09-04T14:37:07.044972Z",
"updated_at": "2022-09-04T14:37:07.044996Z",
"structure_string": "Ca2 In2 Br6\n1.0\n4.245547 -0.000000 0.000000\n-2.122773 6.986158 -0.000000\n-0.000000 0.000000 10.868456\nCa In Br\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.758867 0.517731 0.750000 In\n0.241135 0.482269 0.250000 In\n0.863668 0.727333 0.451586 Br\n0.136334 0.272668 0.548414 Br\n0.136334 0.272668 0.951586 Br\n0.863668 0.727333 0.048414 Br\n0.433832 0.867662 0.750000 Br\n0.566169 0.132338 0.250000 Br\n",
"nsites": 10,
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"elements": [
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"In",
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],
"chemical_system": "Br-Ca-In",
"density": 4.065416735680573,
"density_atomic": 0.03102130701707613,
"volume": 322.3590803087489,
"volume_molar": 19.412917568834303,
"formula_full": "Ca2 In2 Br6",
"formula_reduced": "CaInBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-118341",
"created_at": "2022-09-04T14:38:38.964075Z",
"updated_at": "2022-09-04T14:38:38.964108Z",
"structure_string": "Ti2 O3 F1\n1.0\n2.974585 0.000000 0.000000\n0.000000 3.250099 3.437730\n0.000000 -3.250099 3.437730\nTi O F\n2 3 1\ndirect\n0.000000 0.017291 0.017291 Ti\n0.500001 0.479864 0.479864 Ti\n0.500001 0.201774 0.201774 O\n0.000000 0.301120 0.699255 O\n0.000000 0.699255 0.301120 O\n0.500001 0.800697 0.800697 F\n",
"nsites": 6,
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"elements": [
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"volume": 66.46985531070322,
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"formula_full": "Ti2 O3 F1",
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"spacegroup": 38
},
{
"id": "jvasp-118988",
"created_at": "2022-09-04T14:38:31.735106Z",
"updated_at": "2022-09-04T14:38:31.735132Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.941592 -0.018723 0.331105\n0.671448 7.599524 1.247179\n-0.060814 0.015378 11.119804\nLi Mn O\n8 6 14\ndirect\n0.640833 0.163246 0.934312 Li\n0.860598 0.576947 0.199928 Li\n0.000001 0.000000 0.500000 Li\n0.139404 0.423053 0.800072 Li\n0.359168 0.836754 0.065688 Li\n0.429514 0.286499 0.355135 Li\n0.570487 0.713501 0.644865 Li\n0.500000 0.500000 0.000000 Li\n0.612240 0.935326 0.284048 Mn\n0.387761 0.064674 0.715952 Mn\n0.788340 0.357476 0.573933 Mn\n0.035546 0.226388 0.138124 Mn\n0.964456 0.773612 0.861876 Mn\n0.211662 0.642524 0.426068 Mn\n0.598890 0.056897 0.117857 O\n0.517930 0.627317 0.826451 O\n0.427945 0.175723 0.546413 O\n0.270580 0.747944 0.255064 O\n0.084314 0.310414 0.976292 O\n0.148732 0.539713 0.598237 O\n-0.012205 0.108506 0.312058 O\n0.729421 0.252056 0.744936 O\n0.572056 0.824277 0.453587 O\n0.482071 0.372683 0.173549 O\n0.401112 0.943103 0.882143 O\n0.851269 0.460287 0.401763 O\n0.915687 0.689586 0.023708 O\n0.012207 0.891494 0.687942 O\n",
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],
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"density": 4.065225177389606,
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"volume": 248.8211086306169,
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"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.709439016009852,
"spacegroup": 2
}
]
}