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{
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{
"id": "jvasp-117009",
"created_at": "2022-09-04T14:38:48.034801Z",
"updated_at": "2022-09-04T14:38:48.034828Z",
"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
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"elements": [
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"O"
],
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"volume": 354.1063572378242,
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"formula_full": "Na6 Zr2 Si4 O17",
"formula_reduced": "Na6Zr2Si4O17",
"formula_anonymous": "A2B4C6D17",
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{
"id": "jvasp-118946",
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"updated_at": "2022-09-04T14:38:48.047369Z",
"structure_string": "Rb1 Te1 Au1\n1.0\n5.995646 0.000000 0.000000\n-2.997823 5.192382 -0.000000\n0.000000 -0.000000 3.068326\nRb Te Au\n1 1 1\ndirect\n0.333334 0.666667 -0.000000 Rb\n0.666668 0.333333 -0.000000 Te\n0.000000 0.000000 0.000000 Au\n",
"nsites": 3,
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"elements": [
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"Te",
"Au"
],
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"density": 7.127959761423792,
"density_atomic": 0.03140632610951517,
"volume": 95.52215657249671,
"volume_molar": 19.174929085944477,
"formula_full": "Rb1 Te1 Au1",
"formula_reduced": "RbTeAu",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-120624",
"created_at": "2022-09-04T14:38:48.048017Z",
"updated_at": "2022-09-04T14:38:48.048041Z",
"structure_string": "Ir4 Pb4 O14\n1.0\n6.366018 -0.000000 3.675422\n2.122006 6.001940 3.675422\n-0.000000 -0.000000 7.350845\nIr Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.624999 Ir\n0.625000 0.125000 0.624999 Ir\n0.625001 0.625000 0.124999 Ir\n0.625001 0.625000 0.624999 Ir\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.124999 Pb\n0.125000 0.125000 0.624999 Pb\n0.125000 0.125000 0.125000 Pb\n0.546337 0.953664 0.953662 O\n0.953664 0.546337 0.546335 O\n0.953664 0.546337 0.953662 O\n0.546337 0.953664 0.546335 O\n0.953664 0.953664 0.546335 O\n0.546337 0.546337 0.953662 O\n0.703664 0.296337 0.703663 O\n0.296337 0.703664 0.703662 O\n0.296337 0.703664 0.296336 O\n0.250000 0.250000 0.250000 O\n0.296337 0.296337 0.703663 O\n0.703664 0.703664 0.296336 O\n0.703664 0.296337 0.296336 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Ir-O-Pb",
"density": 10.770095323779973,
"density_atomic": 0.07832959908307582,
"volume": 280.8644529977353,
"volume_molar": 7.688205774694391,
"formula_full": "Ir4 Pb4 O14",
"formula_reduced": "Ir2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.8240871218181813,
"spacegroup": 227
},
{
"id": "jvasp-113443",
"created_at": "2022-09-04T14:38:48.049050Z",
"updated_at": "2022-09-04T14:38:48.049073Z",
"structure_string": "B1 O1\n1.0\n3.541705 0.517719 0.117604\n-1.597421 -2.038484 0.040734\n0.931538 0.862323 -2.997418\nB O\n1 1\ndirect\n0.990217 0.940971 0.110599 B\n0.490988 0.347276 -0.077699 O\n",
"nsites": 2,
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"elements": [
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"O"
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"density": 2.3286639030653458,
"density_atomic": 0.10461270112968657,
"volume": 19.118137457521858,
"volume_molar": 5.756605741911258,
"formula_full": "B1 O1",
"formula_reduced": "BO",
"formula_anonymous": "AB",
"energy_above_hull": 1.8719630416666664,
"spacegroup": 38
},
{
"id": "jvasp-111326",
"created_at": "2022-09-04T14:38:48.056540Z",
"updated_at": "2022-09-04T14:38:48.056567Z",
"structure_string": "Zr2 As3 Se1\n1.0\n3.833027 -0.000000 0.000000\n0.000000 3.833027 0.000000\n-0.000000 -0.000000 8.117909\nZr As Se\n2 3 1\ndirect\n0.500000 0.500000 0.735204 Zr\n0.000000 0.000000 0.266689 Zr\n0.500000 0.000000 0.999303 As\n-0.000000 0.500000 0.999303 As\n0.500000 0.500000 0.378122 As\n0.000000 0.000000 0.621383 Se\n",
"nsites": 6,
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"elements": [
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"As",
"Se"
],
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"density": 6.768802142838064,
"density_atomic": 0.05030640870264296,
"volume": 119.26909820705959,
"volume_molar": 11.970921628686273,
"formula_full": "Zr2 As3 Se1",
"formula_reduced": "Zr2As3Se",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.9731312694444445,
"spacegroup": 99
},
{
"id": "jvasp-120338",
"created_at": "2022-09-04T14:38:48.060027Z",
"updated_at": "2022-09-04T14:38:48.060055Z",
"structure_string": "Mg1 Se2\n1.0\n6.905109 0.974998 0.542946\n-2.047179 -3.538861 0.157015\n-2.269070 -1.521114 -3.398516\nMg Se\n1 2\ndirect\n0.095380 0.082549 0.113397 Mg\n0.350963 0.956625 0.931666 Se\n0.839893 0.208587 0.295163 Se\n",
"nsites": 3,
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"Se"
],
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"density": 4.040147410468912,
"density_atomic": 0.04005543104195582,
"volume": 74.89621062516261,
"volume_molar": 15.034517425844562,
"formula_full": "Mg1 Se2",
"formula_reduced": "MgSe2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-111334",
"created_at": "2022-09-04T14:38:48.063498Z",
"updated_at": "2022-09-04T14:38:48.063516Z",
"structure_string": "Ti3 Nb1\n1.0\n2.867977 0.021317 0.000000\n-1.056482 2.666382 0.000000\n-0.000000 -0.000000 8.999084\nTi Nb\n3 1\ndirect\n0.177869 0.822132 -0.000000 Ti\n0.781510 0.218492 0.753483 Ti\n0.781510 0.218492 0.246516 Ti\n0.259117 0.740884 0.500000 Nb\n",
"nsites": 4,
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"elements": [
"Ti",
"Nb"
],
"chemical_system": "Nb-Ti",
"density": 5.6901055690710916,
"density_atomic": 0.057954414256414025,
"volume": 69.01976409083119,
"volume_molar": 10.391168364424473,
"formula_full": "Ti3 Nb1",
"formula_reduced": "Ti3Nb",
"formula_anonymous": "AB3",
"energy_above_hull": 4.2479711,
"spacegroup": 38
},
{
"id": "jvasp-110766",
"created_at": "2022-09-04T14:38:48.064864Z",
"updated_at": "2022-09-04T14:38:48.064886Z",
"structure_string": "Cd6 Pt2\n1.0\n6.041019 0.000000 0.000000\n-3.020509 5.231676 0.000000\n0.000000 0.000000 4.853782\nCd Pt\n6 2\ndirect\n0.170984 0.341967 0.250000 Cd\n0.658033 0.829017 0.250000 Cd\n0.170984 0.829017 0.250000 Cd\n0.829017 0.658034 0.750000 Cd\n0.341967 0.170984 0.750000 Cd\n0.829017 0.170984 0.750000 Cd\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333334 0.250000 Pt\n",
"nsites": 8,
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"elements": [
"Cd",
"Pt"
],
"chemical_system": "Cd-Pt",
"density": 11.524394607083368,
"density_atomic": 0.0521505242339618,
"volume": 153.4021012734171,
"volume_molar": 11.547613084353664,
"formula_full": "Cd6 Pt2",
"formula_reduced": "Cd3Pt",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-120655",
"created_at": "2022-09-04T14:38:48.065325Z",
"updated_at": "2022-09-04T14:38:48.065348Z",
"structure_string": "Ca2 Nd2 Cr2 O8\n1.0\n6.521770 -0.032391 0.000000\n-4.301942 4.901819 0.000000\n-0.000000 -0.000000 5.549277\nCa Nd Cr O\n2 2 2 8\ndirect\n0.604298 0.395702 0.485603 Ca\n0.395702 0.604298 0.985603 Ca\n0.888673 0.111328 0.515458 Nd\n0.111328 0.888673 0.015458 Nd\n0.250928 0.749072 0.501405 Cr\n0.749072 0.250928 0.001405 Cr\n0.482058 0.024534 0.746411 O\n0.517943 0.975467 0.246411 O\n0.024534 0.482058 0.246411 O\n0.975467 0.517943 0.746411 O\n0.417207 0.582794 0.559975 O\n0.079529 0.920472 0.444737 O\n0.582794 0.417207 0.059975 O\n0.920472 0.079528 0.944737 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"O"
],
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"density": 5.646667579773067,
"density_atomic": 0.07926218118404638,
"volume": 176.62900251876835,
"volume_molar": 7.597747967617268,
"formula_full": "Ca2 Nd2 Cr2 O8",
"formula_reduced": "CaNdCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.117657617142858,
"spacegroup": 36
},
{
"id": "jvasp-117124",
"created_at": "2022-09-04T14:38:48.066486Z",
"updated_at": "2022-09-04T14:38:48.066514Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.842634 -0.004521 0.019026\n-1.404443 6.064942 -1.180153\n-0.064321 0.010154 9.558238\nLi Mn Co O\n6 2 2 10\ndirect\n0.098079 0.196061 0.304047 Li\n0.909015 0.817604 0.701566 Li\n0.508251 0.016197 0.513670 Li\n0.286954 0.573471 0.891061 Li\n0.699849 0.399844 0.091305 Li\n0.599368 0.198470 0.793240 Li\n0.003101 0.006455 0.995533 Mn\n0.801682 0.603487 0.400945 Mn\n0.199000 0.397610 0.605695 Co\n0.398251 0.796979 0.199120 Co\n0.858534 0.717617 0.064239 O\n0.538605 0.077482 0.140938 O\n0.342277 0.684389 0.536385 O\n0.939691 0.879914 0.336113 O\n0.747538 0.494660 0.731898 O\n0.139964 0.280086 0.958296 O\n0.662499 0.324646 0.459467 O\n0.451259 0.902794 0.868995 O\n0.058214 0.116106 0.645007 O\n0.257867 0.516119 0.262486 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327331964393376,
"density_atomic": 0.12138269923742546,
"volume": 164.7681269707131,
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"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 8
},
{
"id": "jvasp-110896",
"created_at": "2022-09-04T14:38:48.071376Z",
"updated_at": "2022-09-04T14:38:48.071397Z",
"structure_string": "Y4 Br6\n1.0\n7.303120 -0.065269 4.182705\n6.291423 3.709154 4.182705\n-0.260620 -0.069857 10.663500\nY Br\n4 6\ndirect\n0.919137 0.919134 0.451650 Y\n0.080864 0.080863 0.548350 Y\n0.634042 0.634041 0.212974 Y\n0.365959 0.365957 0.787025 Y\n0.840953 0.840951 0.011971 Br\n0.159049 0.159047 0.988029 Br\n0.725910 0.725908 0.381620 Br\n0.274092 0.274090 0.618379 Br\n0.453258 0.453257 0.229667 Br\n0.546743 0.546741 0.770332 Br\n",
"nsites": 10,
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],
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"density": 4.658650691449931,
"density_atomic": 0.03359695536478293,
"volume": 297.6460185580453,
"volume_molar": 17.92466220410121,
"formula_full": "Y4 Br6",
"formula_reduced": "Y2Br3",
"formula_anonymous": "A2B3",
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"spacegroup": 12
},
{
"id": "jvasp-114049",
"created_at": "2022-09-04T14:38:48.071501Z",
"updated_at": "2022-09-04T14:38:48.071531Z",
"structure_string": "Ba1 Sb1 I2\n1.0\n4.339007 0.000000 0.000000\n0.000000 5.226241 0.000000\n0.000000 0.000000 7.086516\nBa Sb I\n1 1 2\ndirect\n0.500001 0.500000 0.739581 Ba\n0.000000 0.000000 0.549915 Sb\n0.000000 0.000000 0.958900 I\n0.500001 0.500000 0.251603 I\n",
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],
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"density_atomic": 0.024891291789304923,
"volume": 160.69877103440191,
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"formula_full": "Ba1 Sb1 I2",
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"formula_anonymous": "ABC2",
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"spacegroup": 25
}
]
}