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{
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{
"id": "jvasp-92573",
"created_at": "2022-09-04T14:35:55.676343Z",
"updated_at": "2022-09-04T14:35:55.676374Z",
"structure_string": "Sm2 Bi1 O2\n1.0\n3.962539 -0.000000 0.000000\n-0.000000 3.962539 0.000000\n-1.981271 -1.981271 6.869360\nSm Bi O\n2 1 2\ndirect\n0.665561 0.665561 0.331123 Sm\n0.334439 0.334439 0.668877 Sm\n0.000000 0.000000 0.000000 Bi\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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],
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{
"id": "jvasp-63072",
"created_at": "2022-09-04T14:35:56.211187Z",
"updated_at": "2022-09-04T14:35:56.211220Z",
"structure_string": "Er1 Si2 Au2\n1.0\n-2.149487 2.149487 5.032968\n2.149487 -2.149487 5.032968\n2.149487 2.149487 -5.032968\nEr Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.613622 0.613622 0.000000 Si\n0.386378 0.386378 0.000000 Si\n0.750001 0.250000 0.500001 Au\n0.250000 0.750001 0.500001 Au\n",
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"elements": [
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],
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"volume": 93.01517472163984,
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"formula_full": "Er1 Si2 Au2",
"formula_reduced": "Er(SiAu)2",
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:36:02.459215Z",
"updated_at": "2022-09-04T14:36:02.459237Z",
"structure_string": "Tb1 Si2 Pd2\n1.0\n3.905173 0.000000 -1.482690\n-0.562937 3.864386 -1.482690\n-0.037244 -0.043062 5.786059\nTb Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.382741 0.382741 0.765482 Si\n0.617259 0.617260 0.234518 Si\n0.750000 0.250001 0.500000 Pd\n0.250000 0.750001 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Pd"
],
"chemical_system": "Pd-Si-Tb",
"density": 8.184874279013316,
"density_atomic": 0.05759088358368649,
"volume": 86.81929654255778,
"volume_molar": 10.456760489269286,
"formula_full": "Tb1 Si2 Pd2",
"formula_reduced": "Tb(SiPd)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.1706774,
"spacegroup": 139
},
{
"id": "jvasp-93271",
"created_at": "2022-09-04T14:36:01.199396Z",
"updated_at": "2022-09-04T14:36:01.199421Z",
"structure_string": "Th1 Si2 Rh2\n1.0\n3.870727 -0.000000 -1.462742\n-0.552768 3.831054 -1.462742\n0.004474 0.005166 5.864594\nTh Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.621837 0.621836 0.243675 Si\n0.378163 0.378164 0.756325 Si\n0.249999 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
"Th",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Th",
"density": 9.426552336817792,
"density_atomic": 0.0574551821574224,
"volume": 87.02435206454341,
"volume_molar": 10.481457953609542,
"formula_full": "Th1 Si2 Rh2",
"formula_reduced": "Th(SiRh)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-92396",
"created_at": "2022-09-04T14:35:58.932587Z",
"updated_at": "2022-09-04T14:35:58.932605Z",
"structure_string": "Tm1 Si2 Ru2\n1.0\n3.878187 0.000000 -1.554427\n-0.623034 3.827813 -1.554427\n-0.012561 -0.014770 5.583778\nTm Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.369898 0.369897 0.739794 Si\n0.630104 0.630103 0.260206 Si\n0.750001 0.250000 0.500000 Ru\n0.250001 0.749999 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"Ru"
],
"chemical_system": "Ru-Si-Tm",
"density": 8.577342096388689,
"density_atomic": 0.06045001823306185,
"volume": 82.71296099072732,
"volume_molar": 9.96218187525098,
"formula_full": "Tm1 Si2 Ru2",
"formula_reduced": "Tm(SiRu)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.37184649,
"spacegroup": 139
},
{
"id": "jvasp-92603",
"created_at": "2022-09-04T14:35:55.271000Z",
"updated_at": "2022-09-04T14:35:55.271029Z",
"structure_string": "Li2 Hf1 N2\n1.0\n3.246774 0.000001 -0.000003\n-1.623386 2.811787 0.000000\n-0.000005 -0.000003 5.415725\nLi Hf N\n2 1 2\ndirect\n0.666666 0.333334 0.383888 Li\n0.333334 0.666668 0.616113 Li\n0.000000 0.000000 0.000000 Hf\n0.666666 0.333334 0.777219 N\n0.333334 0.666668 0.222781 N\n",
"nsites": 5,
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"elements": [
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"Hf",
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],
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"density": 7.401858161005522,
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"volume": 49.44144543814835,
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"formula_full": "Li2 Hf1 N2",
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"spacegroup": 164
},
{
"id": "jvasp-92562",
"created_at": "2022-09-04T14:35:58.748025Z",
"updated_at": "2022-09-04T14:35:58.748053Z",
"structure_string": "Ce1 Si2 Ir2\n1.0\n4.213071 -0.000000 -0.000000\n-0.000000 4.213071 -0.000000\n-2.106535 -2.106535 5.022101\nCe Si Ir\n1 2 2\ndirect\n0.364800 0.364800 0.729601 Ce\n0.614800 0.114800 0.229602 Si\n0.114800 0.614800 0.229602 Si\n0.995852 0.995852 0.991707 Ir\n0.733743 0.733743 0.467487 Ir\n",
"nsites": 5,
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"elements": [
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"Ir"
],
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"density": 10.817667537067408,
"density_atomic": 0.05609020220175897,
"volume": 89.14212828142027,
"volume_molar": 10.736528883133795,
"formula_full": "Ce1 Si2 Ir2",
"formula_reduced": "Ce(SiIr)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-91342",
"created_at": "2022-09-04T14:36:01.278543Z",
"updated_at": "2022-09-04T14:36:01.278569Z",
"structure_string": "Mo12 S6 Br12\n1.0\n6.658047 0.000000 0.000000\n-3.329023 8.732291 -0.000000\n0.000000 0.000000 12.046394\nMo S Br\n12 6 12\ndirect\n0.008617 0.847586 0.101367 Mo\n0.991384 0.152414 0.601367 Mo\n0.838971 0.847586 0.898632 Mo\n0.991384 0.152414 0.898632 Mo\n0.838971 0.847586 0.601367 Mo\n0.008617 0.847586 0.398633 Mo\n0.161030 0.152414 0.101367 Mo\n0.255660 0.000000 0.938753 Mo\n0.255660 0.000000 0.561246 Mo\n0.744340 0.000000 0.438754 Mo\n0.744340 0.000000 0.061246 Mo\n0.161030 0.152414 0.398633 Mo\n0.383460 0.000000 0.371211 S\n0.383460 0.000000 0.128788 S\n0.616541 0.000000 0.871211 S\n0.616541 0.000000 0.628788 S\n0.910710 0.000000 0.250000 S\n0.089290 0.000000 0.750000 S\n0.407276 0.302589 0.564739 Br\n0.614108 0.638304 0.750000 Br\n0.104686 0.697411 0.935260 Br\n0.975802 0.361696 0.750000 Br\n0.024199 0.638304 0.250000 Br\n0.407276 0.302589 0.935260 Br\n0.592725 0.697411 0.435260 Br\n0.895315 0.302589 0.064739 Br\n0.592725 0.697411 0.064739 Br\n0.104686 0.697411 0.564739 Br\n0.385893 0.361696 0.250000 Br\n0.895315 0.302589 0.435260 Br\n",
"nsites": 30,
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"elements": [
"Mo",
"S",
"Br"
],
"chemical_system": "Br-Mo-S",
"density": 5.4590869477215085,
"density_atomic": 0.04283404954699861,
"volume": 700.37739408886,
"volume_molar": 14.059237507750359,
"formula_full": "Mo12 S6 Br12",
"formula_reduced": "Mo2SBr2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.771948002,
"spacegroup": 63
},
{
"id": "jvasp-91507",
"created_at": "2022-09-04T14:35:53.315500Z",
"updated_at": "2022-09-04T14:35:53.315532Z",
"structure_string": "Na12 Mn6 O12\n1.0\n5.768753 0.003632 2.103754\n3.048063 8.100801 0.371704\n0.029413 0.028556 8.663149\nNa Mn O\n12 6 12\ndirect\n0.249999 0.938699 0.061300 Na\n0.749999 0.061301 0.938699 Na\n0.735912 0.400390 0.997360 Na\n0.764086 0.002640 0.599610 Na\n0.229633 0.323560 0.466913 Na\n0.770366 0.676441 0.533087 Na\n0.264086 0.599610 0.002640 Na\n0.729632 0.466913 0.323559 Na\n0.270366 0.533087 0.676440 Na\n0.749999 0.800477 0.199522 Na\n0.235912 0.997360 0.400390 Na\n0.249999 0.199523 0.800477 Na\n0.755937 0.129826 0.292526 Mn\n0.244061 0.870174 0.707474 Mn\n0.249999 0.678462 0.321538 Mn\n0.255938 0.292526 0.129826 Mn\n0.744061 0.707474 0.870174 Mn\n0.749999 0.321538 0.678462 Mn\n0.467848 0.328302 0.897390 O\n0.515711 0.890948 0.781189 O\n0.598012 0.279636 0.515742 O\n0.984287 0.218810 0.109051 O\n0.901986 0.484258 0.720364 O\n0.015711 0.781190 0.890948 O\n0.032150 0.102611 0.671698 O\n0.098013 0.515742 0.279636 O\n0.484288 0.109052 0.218810 O\n0.401986 0.720364 0.484258 O\n0.532150 0.671698 0.102610 O\n0.967848 0.897389 0.328302 O\n",
"nsites": 30,
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"elements": [
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"Mn",
"O"
],
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"density": 3.2749395739900153,
"density_atomic": 0.07419005307564304,
"volume": 404.36687610146953,
"volume_molar": 8.117180821881766,
"formula_full": "Na12 Mn6 O12",
"formula_reduced": "Na2MnO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.3373564482758615,
"spacegroup": 15
},
{
"id": "jvasp-15100",
"created_at": "2022-09-04T14:35:48.973896Z",
"updated_at": "2022-09-04T14:35:48.973916Z",
"structure_string": "Dy1 Si2 Cu2\n1.0\n3.744451 0.000000 -1.383253\n-0.510993 3.709421 -1.383253\n-0.008121 -0.009315 5.737741\nDy Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.617744 0.617743 0.235489 Si\n0.382256 0.382255 0.764512 Si\n0.250000 0.749999 0.500000 Cu\n0.750000 0.249999 0.500000 Cu\n",
"nsites": 5,
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],
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"density": 7.213044097438384,
"density_atomic": 0.06281465465922083,
"volume": 79.59925955377403,
"volume_molar": 9.587158908492041,
"formula_full": "Dy1 Si2 Cu2",
"formula_reduced": "Dy(CuSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.3437849199999998,
"spacegroup": 139
},
{
"id": "jvasp-92299",
"created_at": "2022-09-04T14:35:55.470396Z",
"updated_at": "2022-09-04T14:35:55.470422Z",
"structure_string": "Mn2 Zn1 As2\n1.0\n-2.852739 -3.321993 -0.769845\n-1.450561 2.512446 -0.000000\n-1.300363 -0.750765 -6.688979\nMn Zn As\n2 1 2\ndirect\n0.286306 0.643154 0.662328 Mn\n0.713693 0.356848 0.337672 Mn\n0.000000 0.000000 0.000000 Zn\n0.302435 0.651218 0.307283 As\n0.697564 0.348784 0.692717 As\n",
"nsites": 5,
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],
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"density": 7.027847912717605,
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"volume": 76.82127358289462,
"volume_molar": 9.252570457573217,
"formula_full": "Mn2 Zn1 As2",
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"spacegroup": 12
},
{
"id": "jvasp-15481",
"created_at": "2022-09-04T14:36:01.807589Z",
"updated_at": "2022-09-04T14:36:01.807614Z",
"structure_string": "Pr1 Cu2 Ge2\n1.0\n3.920344 0.000000 -1.477307\n-0.556694 3.880617 -1.477307\n-0.003082 -0.003556 5.932204\nPr Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.499999 Cu\n0.250001 0.750000 0.499999 Cu\n0.623536 0.623536 0.247070 Ge\n0.376465 0.376464 0.752928 Ge\n",
"nsites": 5,
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],
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"density": 7.607646633560311,
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"volume": 90.207528991736,
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"formula_full": "Pr1 Cu2 Ge2",
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}
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}