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{
"id": "jvasp-50612",
"created_at": "2022-09-04T14:36:46.020249Z",
"updated_at": "2022-09-04T14:36:46.020278Z",
"structure_string": "Ti3 Nb1 Cu3 O12\n1.0\n-3.749835 3.722271 3.722271\n3.722271 -3.749835 3.722271\n3.722271 3.722271 -3.749835\nTi Nb Cu O\n3 1 3 12\ndirect\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.499999 0.499999 0.499999 Nb\n0.500000 0.500000 -0.000001 Cu\n0.500000 -0.000001 0.500000 Cu\n-0.000001 0.500000 0.500000 Cu\n0.133996 0.820278 0.313578 O\n0.688019 0.508631 0.825382 O\n0.313578 0.133996 0.820278 O\n0.174616 0.311980 0.491368 O\n0.825382 0.688019 0.508631 O\n0.866002 0.179720 0.686420 O\n0.686420 0.866002 0.179720 O\n0.508631 0.825382 0.688019 O\n0.491368 0.174616 0.311980 O\n0.820278 0.313578 0.133996 O\n0.311980 0.491368 0.174616 O\n0.179720 0.686420 0.866002 O\n",
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"spacegroup": 148
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{
"id": "jvasp-109135",
"created_at": "2022-09-04T14:37:57.887287Z",
"updated_at": "2022-09-04T14:37:57.887313Z",
"structure_string": "Ti1 Nb3 Al2 C2\n1.0\n3.113150 0.000000 0.000000\n-1.556575 2.696067 0.000000\n-0.000000 -0.000000 13.896161\nTi Nb Al C\n1 3 2 2\ndirect\n0.666666 0.333334 0.413749 Ti\n0.333333 0.666668 0.587660 Nb\n0.333333 0.666668 0.910054 Nb\n0.666666 0.333334 0.091410 Nb\n0.666666 0.333334 0.749047 Al\n0.333333 0.666668 0.252843 Al\n0.000000 0.000000 0.494382 C\n0.000000 0.000000 0.000855 C\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.06859057166633302,
"volume": 116.63410590768875,
"volume_molar": 8.779837539910615,
"formula_full": "Ti1 Nb3 Al2 C2",
"formula_reduced": "TiNb3(AlC)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 5.130760266666666,
"spacegroup": 156
},
{
"id": "jvasp-101090",
"created_at": "2022-09-04T14:36:45.753031Z",
"updated_at": "2022-09-04T14:36:45.753041Z",
"structure_string": "Ti2 Nb2 Al2 C2\n1.0\n3.102280 0.000000 0.000000\n-1.551140 2.686654 0.000000\n-0.000000 -0.000000 13.830923\nTi Nb Al C\n2 2 2 2\ndirect\n0.666666 0.333333 0.917477 Ti\n0.333333 0.666666 0.082523 Ti\n0.333333 0.666666 0.408632 Nb\n0.666666 0.333333 0.591368 Nb\n0.333333 0.666666 0.754869 Al\n0.666666 0.333333 0.245131 Al\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-C-Nb-Ti",
"density": 5.178951341169659,
"density_atomic": 0.06939786199248782,
"volume": 115.27732656758192,
"volume_molar": 8.677703587830825,
"formula_full": "Ti2 Nb2 Al2 C2",
"formula_reduced": "TiNbAlC",
"formula_anonymous": "ABCD",
"energy_above_hull": 4.093230133333333,
"spacegroup": 164
},
{
"id": "jvasp-111336",
"created_at": "2022-09-04T14:38:47.108021Z",
"updated_at": "2022-09-04T14:38:47.108032Z",
"structure_string": "Ti3 Nb1 Al2 C2\n1.0\n3.077924 -0.000000 0.000000\n-1.538962 2.665560 0.000000\n0.000000 0.000000 13.792204\nTi Nb Al C\n3 1 2 2\ndirect\n0.333333 0.666667 0.587307 Ti\n0.333333 0.666667 0.915955 Ti\n0.666666 0.333333 0.082828 Ti\n0.666666 0.333333 0.410891 Nb\n0.666666 0.333333 0.751986 Al\n0.333333 0.666667 0.246045 Al\n0.000000 0.000000 0.505855 C\n0.000000 0.000000 0.999134 C\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-C-Nb-Ti",
"density": 4.61507194627828,
"density_atomic": 0.07069846102869334,
"volume": 113.15663571167636,
"volume_molar": 8.518064852296973,
"formula_full": "Ti3 Nb1 Al2 C2",
"formula_reduced": "Ti3Nb(AlC)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 4.63169,
"spacegroup": 156
},
{
"id": "jvasp-42437",
"created_at": "2022-09-04T14:37:29.529228Z",
"updated_at": "2022-09-04T14:37:29.529265Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.706343 -0.028169 -0.047890\n-0.742167 6.665209 0.047890\n-1.443402 1.297068 5.266675\nTi Mn V O\n1 1 4 12\ndirect\n0.913830 0.913831 0.250000 Ti\n0.084817 0.084817 0.750001 Mn\n0.197511 0.604811 0.762741 V\n0.389040 0.801124 0.261216 V\n0.604811 0.197510 0.737260 V\n0.801123 0.389041 0.238785 V\n0.817173 0.027701 0.859604 O\n0.616018 0.331365 0.421947 O\n0.634168 0.920402 0.248037 O\n0.668861 0.386302 0.925137 O\n0.331365 0.616018 0.078054 O\n0.182037 0.969899 0.122821 O\n0.386302 0.668861 0.574864 O\n0.920402 0.634168 0.251964 O\n0.097485 0.357455 0.774121 O\n0.027702 0.817173 0.640397 O\n0.357455 0.097485 0.725880 O\n0.969899 0.182037 0.377180 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-Ti-V",
"density": 3.5307764629566396,
"density_atomic": 0.07676669604243369,
"volume": 234.47667970561466,
"volume_molar": 7.844730945136926,
"formula_full": "Ti1 Mn1 V4 O12",
"formula_reduced": "TiMnV4O12",
"formula_anonymous": "ABC4D12",
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"spacegroup": 5
},
{
"id": "jvasp-116838",
"created_at": "2022-09-04T14:38:46.070123Z",
"updated_at": "2022-09-04T14:38:46.070153Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.464102 0.043994 1.753722\n0.265945 6.458778 1.753722\n0.007665 0.007406 5.591682\nTi Mn V O\n1 1 4 12\ndirect\n0.086290 0.913710 0.499999 Ti\n0.915645 0.084354 -0.000000 Mn\n0.803102 0.604437 0.009932 V\n0.610818 0.801119 0.509490 V\n0.395563 0.196898 -0.009933 V\n0.198881 0.389183 0.490509 V\n0.182403 0.028003 0.108469 O\n0.383575 0.332777 0.675712 O\n0.365101 0.922332 0.497290 O\n0.333970 0.387101 0.176479 O\n0.667223 0.616425 0.324287 O\n0.817599 0.971089 0.373461 O\n0.612899 0.666030 0.823520 O\n0.077669 0.634900 0.502709 O\n0.905761 0.357405 0.025148 O\n0.971997 0.817597 0.891530 O\n0.642594 0.094240 0.974852 O\n0.028910 0.182402 0.626538 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mn-O-Ti-V",
"density": 3.5497759819491352,
"density_atomic": 0.07717978656650158,
"volume": 233.221686671683,
"volume_molar": 7.8027434745638375,
"formula_full": "Ti1 Mn1 V4 O12",
"formula_reduced": "TiMnV4O12",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.665244687484035,
"spacegroup": 5
},
{
"id": "jvasp-43339",
"created_at": "2022-09-04T14:36:13.550819Z",
"updated_at": "2022-09-04T14:36:13.550844Z",
"structure_string": "Ti2 Mn2 P4 O16\n1.0\n0.000000 4.919300 -0.021766\n5.914568 0.000000 0.000000\n0.000000 -0.093375 -9.950356\nTi Mn P O\n2 2 4 16\ndirect\n0.554199 0.250000 0.224263 Ti\n0.445802 0.750000 0.775738 Ti\n0.058070 0.750000 0.274031 Mn\n0.941931 0.250000 0.725970 Mn\n0.581779 0.750000 0.090575 P\n0.132791 0.250000 0.403553 P\n0.867210 0.750000 0.596448 P\n0.418222 0.250000 0.909426 P\n0.279903 0.042023 0.837224 O\n0.279903 0.457978 0.837224 O\n0.712009 0.550604 0.668187 O\n0.712009 0.949397 0.668187 O\n0.167753 0.750000 0.641469 O\n0.157565 0.250000 0.553914 O\n0.842436 0.750000 0.446086 O\n0.720098 0.542023 0.162777 O\n0.287992 0.449397 0.331814 O\n0.287992 0.050603 0.331814 O\n0.723278 0.250000 0.894517 O\n0.720098 0.957978 0.162777 O\n0.276723 0.750000 0.105484 O\n0.342177 0.250000 0.060487 O\n0.832248 0.250000 0.358532 O\n0.657824 0.750000 0.939514 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mn-O-P-Ti",
"density": 3.358069640617636,
"density_atomic": 0.08289498417186807,
"volume": 289.52294568559483,
"volume_molar": 7.264783050702028,
"formula_full": "Ti2 Mn2 P4 O16",
"formula_reduced": "TiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.1847995478927205,
"spacegroup": 11
},
{
"id": "jvasp-44409",
"created_at": "2022-09-04T14:37:52.746394Z",
"updated_at": "2022-09-04T14:37:52.746413Z",
"structure_string": "Ti1 Mn3 P4 O16\n1.0\n0.000000 4.861464 -0.005624\n5.923740 0.000000 0.000000\n0.000000 -0.032490 -9.809450\nTi Mn P O\n1 3 4 16\ndirect\n0.943669 0.500000 0.275787 Ti\n0.077032 0.000000 0.718210 Mn\n0.431475 0.000000 0.220246 Mn\n0.580793 0.500000 0.780178 Mn\n0.107876 0.500000 0.596963 P\n0.370912 0.500000 0.091072 P\n0.608533 0.000000 0.903474 P\n0.910979 0.000000 0.409429 P\n0.771926 0.791906 0.334462 O\n0.796258 0.500000 0.618726 O\n0.675019 0.500000 0.132977 O\n0.754854 0.204856 0.833763 O\n0.754854 0.795144 0.833763 O\n0.655378 0.000000 0.057788 O\n0.338553 0.500000 0.937927 O\n0.220679 0.000000 0.387852 O\n0.215467 0.300939 0.164567 O\n0.295773 0.000000 0.877301 O\n0.771926 0.208094 0.334462 O\n0.255238 0.705193 0.663095 O\n0.255238 0.294807 0.663095 O\n0.151990 0.500000 0.439193 O\n0.215467 0.699061 0.164567 O\n0.840098 0.000000 0.561098 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mn-O-P-Ti",
"density": 3.483187629275651,
"density_atomic": 0.08495752601386614,
"volume": 282.49410177131216,
"volume_molar": 7.088413519735863,
"formula_full": "Ti1 Mn3 P4 O16",
"formula_reduced": "TiMn3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.468094919061303,
"spacegroup": 6
},
{
"id": "jvasp-89055",
"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
"nsites": 35,
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],
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"formula_full": "Ti4 Mn1 P6 O24",
"formula_reduced": "Ti4Mn(PO4)6",
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},
{
"id": "jvasp-107027",
"created_at": "2022-09-04T14:36:59.357208Z",
"updated_at": "2022-09-04T14:36:59.357220Z",
"structure_string": "Ti1 Mn1 Ni4 Sn2\n1.0\n4.116209 0.000208 6.165130\n1.869119 3.667366 6.165130\n0.000339 0.000208 7.412963\nTi Mn Ni Sn\n1 1 4 2\ndirect\n0.500000 0.500001 0.499999 Ti\n0.000000 0.000000 0.000000 Mn\n0.623001 0.623002 0.623000 Ni\n0.126386 0.126386 0.126386 Ni\n0.873614 0.873616 0.873613 Ni\n0.376999 0.377000 0.376998 Ni\n0.251632 0.251633 0.251632 Sn\n0.748367 0.748369 0.748366 Sn\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.533447681845253,
"density_atomic": 0.07149877457666283,
"volume": 111.89002954760007,
"volume_molar": 8.422718844702585,
"formula_full": "Ti1 Mn1 Ni4 Sn2",
"formula_reduced": "TiMn(Ni2Sn)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.8660160718390808,
"spacegroup": 166
},
{
"id": "jvasp-45894",
"created_at": "2022-09-04T14:38:05.740173Z",
"updated_at": "2022-09-04T14:38:05.740205Z",
"structure_string": "Ti3 Mn2 Co3 O16\n1.0\n5.718631 -0.007829 0.011762\n2.803987 4.984119 0.001465\n0.191652 0.129763 8.723207\nTi Mn Co O\n3 2 3 16\ndirect\n0.329309 0.828408 0.211234 Ti\n0.828330 0.329317 0.211253 Ti\n0.157417 0.157428 0.715142 Ti\n0.671506 0.671523 0.489307 Mn\n0.334452 0.334479 0.982403 Mn\n0.830739 0.830718 0.207714 Co\n0.167096 0.658861 0.705256 Co\n0.658848 0.167106 0.705259 Co\n0.171773 0.657693 0.097729 O\n0.340634 0.340650 0.597776 O\n0.482350 0.045123 0.843305 O\n0.045108 0.482372 0.843301 O\n0.833624 0.833643 0.604424 O\n0.174757 0.174809 0.101626 O\n0.955733 0.535265 0.343077 O\n0.993724 0.993728 0.322982 O\n0.829583 0.345158 0.599651 O\n0.986954 0.986955 0.817921 O\n0.476475 0.476484 0.829527 O\n0.670385 0.670385 0.095350 O\n0.522929 0.522974 0.351032 O\n0.345133 0.829607 0.599646 O\n0.535263 0.955745 0.343072 O\n0.657682 0.171762 0.097725 O\n",
"nsites": 24,
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],
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"density_atomic": 0.09645711418858495,
"volume": 248.8152398285231,
"volume_molar": 6.243334989502185,
"formula_full": "Ti3 Mn2 Co3 O16",
"formula_reduced": "Ti3Mn2Co3O16",
"formula_anonymous": "A2B3C3D16",
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"spacegroup": 8
},
{
"id": "jvasp-110977",
"created_at": "2022-09-04T14:38:37.845262Z",
"updated_at": "2022-09-04T14:38:37.845283Z",
"structure_string": "Ti4 In2 Co1 Ni1\n1.0\n4.329031 -0.000380 6.520526\n1.967171 3.856261 6.520526\n-0.000621 -0.000380 7.826734\nTi In Co Ni\n4 2 1 1\ndirect\n0.124481 0.124481 0.124481 Ti\n0.625366 0.625366 0.625367 Ti\n0.374633 0.374633 0.374634 Ti\n0.875519 0.875519 0.875520 Ti\n0.750122 0.750123 0.750124 In\n0.249877 0.249877 0.249878 In\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500001 Ni\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.845296285092825,
"density_atomic": 0.061215513905580186,
"volume": 130.68582602017082,
"volume_molar": 9.83760549537924,
"formula_full": "Ti4 In2 Co1 Ni1",
"formula_reduced": "Ti4In2CoNi",
"formula_anonymous": "ABC2D4",
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"spacegroup": 166
}
]
}