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"results": [
{
"id": "jvasp-19033",
"created_at": "2022-09-04T14:38:10.239449Z",
"updated_at": "2022-09-04T14:38:10.239473Z",
"structure_string": "Sn2 P14 Au6\n1.0\n0.000000 6.388321 -0.007486\n11.143644 0.000000 0.000000\n0.000000 -2.096028 -6.180800\nSn P Au\n2 14 6\ndirect\n0.688874 0.250000 0.961133 Sn\n0.311125 0.750000 0.038867 Sn\n0.719523 0.592529 0.804452 P\n0.280476 0.092529 0.195548 P\n0.834676 0.578390 0.166168 P\n0.165324 0.078390 0.833833 P\n0.165324 0.421610 0.833833 P\n0.719523 0.907470 0.804452 P\n0.834676 0.921610 0.166168 P\n0.201180 0.911496 0.290333 P\n0.798820 0.411496 0.709668 P\n0.798820 0.088504 0.709668 P\n0.201180 0.588503 0.290333 P\n0.736505 0.750000 0.286283 P\n0.263494 0.250000 0.713718 P\n0.280476 0.407470 0.195548 P\n0.069194 0.250000 0.317388 Au\n0.315586 0.599211 0.686215 Au\n0.684414 0.099211 0.313786 Au\n0.684414 0.400789 0.313786 Au\n0.315586 0.900788 0.686215 Au\n0.930806 0.750000 0.682613 Au\n",
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"spacegroup": 11
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{
"id": "jvasp-34417",
"created_at": "2022-09-04T14:38:16.511390Z",
"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.06954650591459337,
"volume": 316.3350870138194,
"volume_molar": 8.659156460563947,
"formula_full": "Ba3 Si6 N4 O9",
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"formula_anonymous": "A3B4C6D9",
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"spacegroup": 143
},
{
"id": "jvasp-49245",
"created_at": "2022-09-04T14:38:10.345031Z",
"updated_at": "2022-09-04T14:38:10.345068Z",
"structure_string": "Ca4 Sb4 O14\n1.0\n6.400051 -0.000000 3.693795\n2.227269 6.082871 3.532345\n0.007567 0.003187 7.378309\nCa Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000001 Ca\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.594542 0.675472 0.135444 O\n0.405458 0.324528 0.864557 O\n0.905458 0.364557 0.824528 O\n0.328796 0.320583 0.442995 O\n0.250000 0.900704 0.599297 O\n0.592374 0.057006 0.179418 O\n0.828796 0.942994 0.820584 O\n0.907626 0.320583 0.442995 O\n0.671204 0.679417 0.557007 O\n0.407626 0.942994 0.820583 O\n0.171204 0.057006 0.179417 O\n0.092374 0.679417 0.557006 O\n0.750000 0.099296 0.400704 O\n0.094542 0.635443 0.175473 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.0409935338152545,
"density_atomic": 0.076647903090156,
"volume": 287.0267693314821,
"volume_molar": 7.856889121828346,
"formula_full": "Ca4 Sb4 O14",
"formula_reduced": "Ca2Sb2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 74
},
{
"id": "jvasp-117334",
"created_at": "2022-09-04T14:38:26.140225Z",
"updated_at": "2022-09-04T14:38:26.140253Z",
"structure_string": "Ga18 Rh4\n1.0\n6.465560 0.000000 0.000000\n0.000000 6.476755 0.340012\n-0.000000 -0.052518 8.917440\nGa Rh\n18 4\ndirect\n0.500000 -0.000000 0.500000 Ga\n0.604853 0.202756 0.957580 Ga\n0.104853 0.797244 0.542420 Ga\n0.395147 0.797245 0.042420 Ga\n0.895147 0.202756 0.457580 Ga\n0.197587 0.396508 0.004879 Ga\n0.697587 0.603493 0.495121 Ga\n0.802413 0.603493 0.995121 Ga\n0.284430 0.101757 0.772821 Ga\n0.302413 0.396507 0.504879 Ga\n0.715570 0.898243 0.227178 Ga\n0.215570 0.101757 0.272821 Ga\n0.990502 0.398609 0.727739 Ga\n0.490502 0.601391 0.772260 Ga\n0.009498 0.601391 0.272260 Ga\n0.509498 0.398609 0.227739 Ga\n0.000000 0.000000 0.000000 Ga\n0.784430 0.898243 0.727178 Ga\n0.128311 0.739593 0.831110 Rh\n0.871689 0.260407 0.168890 Rh\n0.371689 0.739593 0.331110 Rh\n0.628311 0.260407 0.668890 Rh\n",
"nsites": 22,
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"elements": [
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"Rh"
],
"chemical_system": "Ga-Rh",
"density": 7.408866893087656,
"density_atomic": 0.0588958395828077,
"volume": 373.5408163944746,
"volume_molar": 10.225069890603827,
"formula_full": "Ga18 Rh4",
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"formula_anonymous": "A2B9",
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},
{
"id": "jvasp-59191",
"created_at": "2022-09-04T14:38:12.072184Z",
"updated_at": "2022-09-04T14:38:12.072209Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.233924 -0.127711 -0.931598\n1.260227 5.081545 0.931598\n-0.213377 0.279723 9.272495\nLi Fe P O\n2 2 4 14\ndirect\n0.282196 0.345402 0.518948 Li\n0.654597 0.717805 0.018948 Li\n0.722781 0.637022 0.481376 Fe\n0.362978 0.277220 0.981376 Fe\n0.806904 0.205260 0.292192 P\n0.189481 0.790932 0.704358 P\n0.794739 0.193095 0.792191 P\n0.209068 0.810519 0.204357 P\n0.075429 0.606438 0.612837 O\n0.928295 0.936806 0.748736 O\n0.998568 0.302596 0.885881 O\n0.606235 0.095841 0.885586 O\n0.063192 0.071704 0.248736 O\n0.904158 0.393764 0.385587 O\n0.393561 0.924569 0.112838 O\n0.607826 0.362507 0.143881 O\n0.014638 0.692089 0.116991 O\n0.637495 0.392174 0.643880 O\n0.370472 0.627924 0.859214 O\n0.307910 0.985361 0.616991 O\n0.697401 0.001432 0.385882 O\n0.372073 0.629526 0.359214 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.2033369562476026,
"density_atomic": 0.08963841194760272,
"volume": 245.43049706034384,
"volume_molar": 6.718259091337076,
"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 9
},
{
"id": "jvasp-45257",
"created_at": "2022-09-04T14:38:10.792235Z",
"updated_at": "2022-09-04T14:38:10.792260Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n6.831430 0.035789 -0.047679\n-0.048262 6.831354 -0.047679\n0.035351 0.035789 6.831505\nSr Cd Pt O\n6 2 2 12\ndirect\n0.750000 0.386512 0.113488 Sr\n0.113488 0.750000 0.386512 Sr\n0.386512 0.113488 0.750000 Sr\n0.886512 0.250000 0.613488 Sr\n0.250000 0.613488 0.886513 Sr\n0.613488 0.886512 0.250000 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948161 0.082960 0.285402 O\n0.582960 0.448161 0.785402 O\n0.214599 0.417040 0.551839 O\n0.551839 0.214599 0.417040 O\n0.417040 0.551839 0.214599 O\n0.917040 0.714598 0.051839 O\n0.051839 0.917040 0.714599 O\n0.714598 0.051839 0.917040 O\n0.785402 0.582960 0.448161 O\n0.448161 0.785401 0.582960 O\n0.285402 0.948160 0.082960 O\n0.082960 0.285401 0.948161 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.940646693866062,
"density_atomic": 0.06899858919388153,
"volume": 318.84709900634977,
"volume_molar": 8.727918686972245,
"formula_full": "Sr6 Cd2 Pt2 O12",
"formula_reduced": "Sr3CdPtO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-44733",
"created_at": "2022-09-04T14:38:10.409339Z",
"updated_at": "2022-09-04T14:38:10.409370Z",
"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.128566399662972,
"density_atomic": 0.10103300660586069,
"volume": 217.75062169360237,
"volume_molar": 5.960567701892651,
"formula_full": "Li4 V4 Co2 O12",
"formula_reduced": "Li2V2CoO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.870064572727273,
"spacegroup": 64
},
{
"id": "jvasp-47618",
"created_at": "2022-09-04T14:38:10.434839Z",
"updated_at": "2022-09-04T14:38:10.434871Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.838538583356722,
"density_atomic": 0.10708975682126162,
"volume": 205.43514760911395,
"volume_molar": 5.6234517088793705,
"formula_full": "Mg10 Fe1 O11",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
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"spacegroup": 2
},
{
"id": "jvasp-44773",
"created_at": "2022-09-04T14:38:11.830620Z",
"updated_at": "2022-09-04T14:38:11.830653Z",
"structure_string": "Li6 Fe4 O2 F10\n1.0\n5.088848 0.041801 -0.015513\n-1.633570 4.819771 -0.013455\n-1.701794 -2.396033 8.880943\nLi Fe O F\n6 4 2 10\ndirect\n0.791564 0.541550 0.083336 Li\n0.876908 0.126993 0.253693 Li\n0.541750 0.791497 0.583334 Li\n0.468273 0.218339 0.436935 Li\n0.114998 0.864945 0.729722 Li\n0.206587 0.456493 0.912970 Li\n0.291571 0.041522 0.083330 Fe\n0.041576 0.291715 0.583331 Fe\n0.364718 0.614853 0.229430 Fe\n0.718773 0.968606 0.937240 Fe\n0.544534 0.788895 0.083297 O\n0.038965 0.294527 0.083368 O\n0.118492 0.887752 0.254083 F\n0.800696 0.532595 0.583311 F\n0.635498 0.366361 0.253918 F\n0.676794 0.965778 0.418766 F\n0.367566 0.656444 0.747882 F\n0.241845 0.453020 0.418758 F\n0.282496 0.050849 0.583356 F\n0.445726 0.214812 0.912703 F\n0.880356 0.091417 0.747924 F\n0.966992 0.697698 0.912640 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.708276487197029,
"density_atomic": 0.10088087802759951,
"volume": 218.07899009345584,
"volume_molar": 5.969556250642895,
"formula_full": "Li6 Fe4 O2 F10",
"formula_reduced": "Li3Fe2OF5",
"formula_anonymous": "AB2C3D5",
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"spacegroup": 22
},
{
"id": "jvasp-30231",
"created_at": "2022-09-04T14:38:06.771009Z",
"updated_at": "2022-09-04T14:38:06.771030Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.894567 0.032395 -0.001419\n2.461133 4.279402 -0.002378\n0.001725 0.004318 9.587084\nLi Co Ni O\n4 2 4 12\ndirect\n0.333316 0.247141 0.743921 Li\n0.666601 0.251706 0.243914 Li\n0.667032 0.580312 0.743922 Li\n0.332908 0.918533 0.243922 Li\n-0.000232 0.917156 -0.005028 Co\n0.000013 0.581724 0.494969 Co\n0.330520 0.254316 0.003006 Ni\n0.330777 0.913808 0.503001 Ni\n0.669255 0.244563 0.502997 Ni\n0.668998 0.585078 0.003005 Ni\n0.663406 0.253985 0.894424 O\n0.665018 -0.070493 0.105325 O\n0.334570 0.594711 0.105325 O\n0.334821 0.569361 0.605319 O\n0.336331 0.244906 0.394423 O\n0.000059 0.264539 0.605619 O\n0.336105 0.917659 0.894440 O\n-0.000269 0.579032 0.896057 O\n-0.000216 0.234310 0.105625 O\n0.663620 0.581252 0.394431 O\n-0.000014 0.919873 0.396050 O\n0.665272 0.904138 0.605322 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.751366705659397,
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"volume": 200.04501657582057,
"volume_molar": 5.47590567343693,
"formula_full": "Li4 Co2 Ni4 O12",
"formula_reduced": "Li2Co(NiO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-31972",
"created_at": "2022-09-04T14:38:11.986190Z",
"updated_at": "2022-09-04T14:38:11.986211Z",
"structure_string": "Te2 W2 Cl18\n1.0\n6.286796 -0.023820 1.789408\n-0.530034 9.048592 2.702767\n0.021768 0.095490 11.484408\nTe W Cl\n2 2 18\ndirect\n0.129508 0.663999 0.164493 Te\n0.870493 0.336001 0.835508 Te\n0.568893 0.261825 0.291246 W\n0.431108 0.738174 0.708754 W\n0.284899 0.954518 0.720979 Cl\n0.089889 0.606500 0.828244 Cl\n0.312073 0.877165 0.162952 Cl\n0.499413 0.694818 0.909445 Cl\n0.715103 0.045482 0.279021 Cl\n0.108914 0.199068 0.937080 Cl\n0.687928 0.122835 0.837049 Cl\n0.891087 0.800932 0.062920 Cl\n0.500589 0.305182 0.090555 Cl\n0.348560 0.752629 0.525245 Cl\n0.907799 0.634618 0.369142 Cl\n0.092203 0.365382 0.630858 Cl\n0.234582 0.150394 0.391644 Cl\n0.651442 0.247371 0.474755 Cl\n0.569214 0.499136 0.703771 Cl\n0.910112 0.393500 0.171756 Cl\n0.430788 0.500863 0.296229 Cl\n0.765420 0.849606 0.608357 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"W",
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],
"chemical_system": "Cl-Te-W",
"density": 3.2161021050251652,
"density_atomic": 0.03378909932619683,
"volume": 651.0975562744079,
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"formula_full": "Te2 W2 Cl18",
"formula_reduced": "TeWCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 2
},
{
"id": "jvasp-44375",
"created_at": "2022-09-04T14:38:10.556725Z",
"updated_at": "2022-09-04T14:38:10.556760Z",
"structure_string": "Li4 Ni4 Sb2 O12\n1.0\n5.184858 0.050727 -0.000000\n-2.561721 4.508094 -0.000000\n0.000000 0.000000 9.871310\nLi Ni Sb O\n4 4 2 12\ndirect\n0.136231 0.636230 0.750000 Li\n0.363769 0.863769 0.250000 Li\n0.636231 0.136231 0.750000 Li\n0.863770 0.363770 0.250000 Li\n0.164834 0.835165 0.500000 Ni\n0.335166 0.664834 0.000000 Ni\n0.664835 0.335166 0.000000 Ni\n0.835166 0.164835 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.525681 0.180666 0.389118 O\n0.834876 0.834875 0.400467 O\n0.319334 0.974318 0.889118 O\n0.665125 0.665124 0.900467 O\n0.334876 0.334876 0.099532 O\n0.025681 0.680665 0.110882 O\n0.474319 0.819334 0.610882 O\n0.180666 0.525681 0.389118 O\n0.974320 0.319335 0.889118 O\n0.819335 0.474319 0.610882 O\n0.165125 0.165124 0.599533 O\n0.680666 0.025681 0.110882 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb",
"density": 4.9960117805323865,
"density_atomic": 0.09482225011408843,
"volume": 232.01305572827047,
"volume_molar": 6.350978544333496,
"formula_full": "Li4 Ni4 Sb2 O12",
"formula_reduced": "Li2Ni2SbO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.0163410818181813,
"spacegroup": 64
}
]
}