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{
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"results": [
{
"id": "jvasp-29531",
"created_at": "2022-09-04T14:37:57.192285Z",
"updated_at": "2022-09-04T14:37:57.192299Z",
"structure_string": "Ti4 Cl12\n1.0\n6.002759 0.000000 -0.000000\n-3.001380 5.198542 0.000000\n0.000000 0.000000 11.670843\nTi Cl\n4 12\ndirect\n0.000000 0.000000 0.750000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.250000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666494 0.675160 0.129856 Cl\n0.008667 0.333506 0.129856 Cl\n0.324840 0.333506 0.370143 Cl\n0.333506 0.008667 0.629856 Cl\n0.324840 -0.008667 0.129856 Cl\n0.333506 0.324839 0.870143 Cl\n0.675160 0.008667 0.870143 Cl\n-0.008667 0.666493 0.870143 Cl\n-0.008667 0.324839 0.629856 Cl\n0.666494 -0.008667 0.370143 Cl\n0.675160 0.666493 0.629856 Cl\n0.008667 0.675160 0.370143 Cl\n",
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{
"id": "jvasp-55541",
"created_at": "2022-09-04T14:37:02.116492Z",
"updated_at": "2022-09-04T14:37:02.116527Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.367898 0.000000 0.000000\n0.000000 5.484166 0.000000\n0.000000 0.000000 7.681656\nTi Cd O\n4 4 12\ndirect\n0.755186 0.663090 0.250677 Ti\n0.244814 0.163090 0.749323 Ti\n0.244814 0.163090 0.250677 Ti\n0.755186 0.663090 0.749323 Ti\n0.261917 0.692709 0.500000 Cd\n0.738084 0.192708 0.500000 Cd\n0.752506 0.114348 0.000000 Cd\n0.247494 0.614348 0.000000 Cd\n0.841784 0.613774 0.500000 O\n0.158217 0.113774 0.500000 O\n0.447667 0.440348 0.298362 O\n0.552334 0.940348 0.701639 O\n0.552334 0.940348 0.298362 O\n0.949808 0.344896 0.203212 O\n0.050192 0.844897 0.203212 O\n0.949808 0.344896 0.796789 O\n0.338851 0.172604 0.000000 O\n0.050192 0.844897 0.796789 O\n0.447667 0.440348 0.701639 O\n0.661149 0.672604 0.000000 O\n",
"nsites": 20,
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"density_atomic": 0.08844235417275861,
"volume": 226.13599770233455,
"volume_molar": 6.8091140453324766,
"formula_full": "Ti4 Cd4 O12",
"formula_reduced": "TiCdO3",
"formula_anonymous": "ABC3",
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"spacegroup": 26
},
{
"id": "jvasp-49202",
"created_at": "2022-09-04T14:37:19.025326Z",
"updated_at": "2022-09-04T14:37:19.025357Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.352865 0.000000 0.000000\n-0.000000 5.466622 0.000000\n0.000000 0.000000 7.694206\nTi Cd O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.008359 0.961077 0.750000 Cd\n0.508360 0.538922 0.250000 Cd\n0.491641 0.461077 0.750000 Cd\n0.991641 0.038922 0.250000 Cd\n0.590655 0.028721 0.750000 O\n0.090655 0.471278 0.250000 O\n0.700187 0.296943 0.047392 O\n0.200187 0.203057 0.952608 O\n0.799814 0.796942 0.452608 O\n0.200187 0.203057 0.547392 O\n0.299814 0.703057 0.952608 O\n0.799814 0.796942 0.047392 O\n0.409346 0.971278 0.250000 O\n0.700187 0.296943 0.452608 O\n0.299814 0.703057 0.547392 O\n0.909346 0.528721 0.750000 O\n",
"nsites": 20,
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"O"
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"density": 6.1444015372309435,
"density_atomic": 0.0888302431001535,
"volume": 225.1485451576507,
"volume_molar": 6.779381154242944,
"formula_full": "Ti4 Cd4 O12",
"formula_reduced": "TiCdO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.463631716666667,
"spacegroup": 62
},
{
"id": "jvasp-21262",
"created_at": "2022-09-04T14:38:09.477803Z",
"updated_at": "2022-09-04T14:38:09.477816Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.348210 0.000000 0.000000\n0.000000 5.470295 0.000000\n0.000000 0.000000 7.740806\nTi Cd O\n4 4 12\ndirect\n0.499279 0.007809 0.507229 Ti\n0.500721 0.992192 0.007229 Ti\n0.000721 0.507809 0.507229 Ti\n0.999279 0.492192 0.007229 Ti\n0.509466 0.461913 0.755611 Cd\n0.490534 0.538088 0.255611 Cd\n0.990534 0.961913 0.755611 Cd\n0.009466 0.038088 0.255611 Cd\n0.092481 0.529527 0.744007 O\n0.907519 0.470474 0.244007 O\n0.302997 0.308367 0.042409 O\n0.697003 0.691634 0.542409 O\n0.197003 0.808367 0.042409 O\n0.204667 0.783977 0.445846 O\n0.295333 0.283977 0.445846 O\n0.704667 0.716024 0.945846 O\n0.592481 0.970475 0.244007 O\n0.795333 0.216024 0.945846 O\n0.802997 0.191634 0.542409 O\n0.407519 0.029526 0.744007 O\n",
"nsites": 20,
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"density": 6.108623403588101,
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"volume": 226.4672374727491,
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"formula_full": "Ti4 Cd4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 33
},
{
"id": "jvasp-42492",
"created_at": "2022-09-04T14:36:57.790362Z",
"updated_at": "2022-09-04T14:36:57.790386Z",
"structure_string": "Ti4 Cd2 O10\n1.0\n1.848503 5.148307 0.000000\n-1.848503 5.148307 0.000000\n0.000000 -0.000000 10.696572\nTi Cd O\n4 2 10\ndirect\n0.128350 0.128350 0.566432 Ti\n0.128350 0.128350 0.933567 Ti\n0.871651 0.871651 0.066433 Ti\n0.871651 0.871651 0.433567 Ti\n0.189542 0.189542 0.250000 Cd\n0.810459 0.810459 0.750000 Cd\n0.044407 0.044407 0.103828 O\n0.044407 0.044407 0.396172 O\n0.316208 0.316208 0.052120 O\n0.316208 0.316208 0.447880 O\n0.815068 0.815068 0.250000 O\n0.184933 0.184933 0.750000 O\n0.683792 0.683792 0.552120 O\n0.955594 0.955594 0.603828 O\n0.683792 0.683792 0.947880 O\n0.955594 0.955594 0.896172 O\n",
"nsites": 16,
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"elements": [
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"Cd",
"O"
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"density": 4.700309423544928,
"density_atomic": 0.07858882071735168,
"volume": 203.591297769243,
"volume_molar": 7.662846579234095,
"formula_full": "Ti4 Cd2 O10",
"formula_reduced": "Ti2CdO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.255342989583333,
"spacegroup": 63
},
{
"id": "jvasp-16220",
"created_at": "2022-09-04T14:35:43.663844Z",
"updated_at": "2022-09-04T14:35:43.663875Z",
"structure_string": "Ti4 Cd2 C2\n1.0\n1.551967 -2.688085 0.000000\n1.551967 2.688085 0.000000\n0.000000 -0.000000 14.418047\nTi Cd C\n4 2 2\ndirect\n0.666668 0.333334 0.578399 Ti\n0.333334 0.666668 0.421601 Ti\n0.333334 0.666668 0.078399 Ti\n0.666668 0.333334 0.921601 Ti\n0.666668 0.333334 0.250000 Cd\n0.333334 0.666668 0.750000 Cd\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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"elements": [
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"Cd",
"C"
],
"chemical_system": "C-Cd-Ti",
"density": 6.077809936333562,
"density_atomic": 0.06650098446104466,
"volume": 120.29897098269707,
"volume_molar": 9.055716706761965,
"formula_full": "Ti4 Cd2 C2",
"formula_reduced": "Ti2CdC",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.7979091041666675,
"spacegroup": 194
},
{
"id": "jvasp-88025",
"created_at": "2022-09-04T14:35:46.486822Z",
"updated_at": "2022-09-04T14:35:46.486857Z",
"structure_string": "Ti4 Cd1 Cu3 O12\n1.0\n6.080239 0.000000 -2.149688\n-3.040120 5.265640 -2.149688\n-0.000000 -0.000000 6.449066\nTi Cd Cu O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.000000 0.000000 Cd\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.872957 0.177877 0.695080 O\n0.177877 0.304920 0.482798 O\n0.304920 0.482798 0.177877 O\n0.695080 0.517202 0.822123 O\n0.822123 0.304920 0.127043 O\n0.177877 0.695080 0.872957 O\n0.822123 0.695080 0.517202 O\n0.304920 0.127043 0.822123 O\n0.127043 0.822123 0.304920 O\n0.482798 0.177877 0.304920 O\n0.695080 0.872957 0.177877 O\n0.517202 0.822123 0.695080 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cd-Cu-O-Ti",
"density": 5.521120201713475,
"density_atomic": 0.09686376806008674,
"volume": 206.47555221673346,
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"formula_full": "Ti4 Cd1 Cu3 O12",
"formula_reduced": "Ti4Cd(CuO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 204
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{
"id": "jvasp-110974",
"created_at": "2022-09-04T14:38:46.370362Z",
"updated_at": "2022-09-04T14:38:46.370387Z",
"structure_string": "Ti4 C3 N1\n1.0\n3.017077 0.000762 9.650224\n1.474009 2.632500 9.650224\n0.001300 0.000762 10.110865\nTi C N\n4 3 1\ndirect\n0.874700 0.874697 0.874697 Ti\n0.125302 0.125301 0.125301 Ti\n0.375663 0.375662 0.375662 Ti\n0.624339 0.624337 0.624337 Ti\n0.251118 0.251118 0.251117 C\n0.500001 0.499999 0.499999 C\n0.748884 0.748881 0.748881 C\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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"C",
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],
"chemical_system": "C-N-Ti",
"density": 4.99731600553167,
"density_atomic": 0.09968925237024445,
"volume": 80.24937302456753,
"volume_molar": 6.0409127531961575,
"formula_full": "Ti4 C3 N1",
"formula_reduced": "Ti4C3N",
"formula_anonymous": "AB3C4",
"energy_above_hull": 5.465402072916667,
"spacegroup": 166
},
{
"id": "jvasp-15261",
"created_at": "2022-09-04T14:35:53.599465Z",
"updated_at": "2022-09-04T14:35:53.599492Z",
"structure_string": "Ti4 C2 S2\n1.0\n1.605189 -2.780268 0.000000\n1.605189 2.780268 -0.000000\n-0.000000 0.000000 11.259644\nTi C S\n4 2 2\ndirect\n0.333333 0.666667 0.400817 Ti\n0.666667 0.333333 0.900817 Ti\n0.666667 0.333333 0.599182 Ti\n0.333333 0.666667 0.099183 Ti\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.250000 S\n0.333333 0.666667 0.750000 S\n",
"nsites": 8,
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"spacegroup": 194
},
{
"id": "jvasp-55970",
"created_at": "2022-09-04T14:37:32.245711Z",
"updated_at": "2022-09-04T14:37:32.245724Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.151187 0.036283\n6.792156 0.000000 0.000000\n0.000000 -2.042903 -9.941585\nTi Br\n4 16\ndirect\n0.630655 0.421047 0.750186 Ti\n0.869346 0.921047 0.249815 Ti\n0.369345 0.578954 0.249814 Ti\n0.130655 0.078953 0.750186 Ti\n0.051274 0.082546 0.190445 Br\n0.448727 0.582546 0.809556 Br\n0.196193 0.914325 0.572329 Br\n0.303808 0.414325 0.427672 Br\n0.803808 0.085675 0.427672 Br\n0.696193 0.585676 0.572329 Br\n0.072416 0.403150 0.687857 Br\n0.927584 0.596851 0.312144 Br\n0.551274 0.417454 0.190445 Br\n0.572416 0.096851 0.687857 Br\n0.310481 0.077662 0.934567 Br\n0.189520 0.577662 0.065433 Br\n0.689520 0.922339 0.065434 Br\n0.810481 0.422338 0.934567 Br\n0.427584 0.903150 0.312144 Br\n0.948727 0.917454 0.809556 Br\n",
"nsites": 20,
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"elements": [
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"density": 3.5635702801546802,
"density_atomic": 0.029199067497898332,
"volume": 684.9533808379169,
"volume_molar": 20.624428367219114,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
"formula_anonymous": "AB4",
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"spacegroup": 14
},
{
"id": "jvasp-5368",
"created_at": "2022-09-04T14:36:31.502478Z",
"updated_at": "2022-09-04T14:36:31.502508Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.150710 0.036075\n6.791957 0.000000 0.000000\n0.000000 -2.042607 -9.940887\nTi Br\n4 16\ndirect\n0.630631 0.421038 0.750197 Ti\n0.869369 0.921038 0.249804 Ti\n0.369368 0.578963 0.249804 Ti\n0.130631 0.078962 0.750197 Ti\n0.051312 0.082532 0.190440 Br\n0.448688 0.582532 0.809561 Br\n0.196156 0.914345 0.572305 Br\n0.303844 0.414345 0.427695 Br\n0.803844 0.085655 0.427696 Br\n0.696156 0.585655 0.572306 Br\n0.072381 0.403169 0.687878 Br\n0.927619 0.596831 0.312123 Br\n0.551312 0.417468 0.190440 Br\n0.572381 0.096831 0.687878 Br\n0.310474 0.077656 0.934580 Br\n0.189526 0.577657 0.065421 Br\n0.689526 0.922344 0.065421 Br\n0.810474 0.422344 0.934580 Br\n0.427619 0.903169 0.312123 Br\n0.948688 0.917468 0.809561 Br\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.5640772994329373,
"density_atomic": 0.02920322189614635,
"volume": 684.8559405919248,
"volume_molar": 20.621494372833844,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
"formula_anonymous": "AB4",
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"spacegroup": 14
},
{
"id": "jvasp-57504",
"created_at": "2022-09-04T14:36:50.726977Z",
"updated_at": "2022-09-04T14:36:50.726996Z",
"structure_string": "Ti4 Bi4 O14\n1.0\n6.366262 0.000000 3.675562\n2.122087 6.002169 3.675562\n0.000000 0.000000 7.351126\nTi Bi O\n4 4 14\ndirect\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 -0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.926386 0.323614 0.926386 O\n0.323614 0.926386 0.926386 O\n0.073614 0.676386 0.073613 O\n0.926386 0.926386 0.323613 O\n0.926386 0.323614 0.323614 O\n0.676386 0.073614 0.073614 O\n0.375000 0.375000 0.375000 O\n0.676386 0.073614 0.676386 O\n0.323614 0.323614 0.926386 O\n0.323614 0.926386 0.323613 O\n0.073614 0.676386 0.676386 O\n0.676386 0.676386 0.073613 O\n0.073614 0.073614 0.676386 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 22,
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"density": 7.397621887578424,
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"volume": 280.8966721180988,
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"formula_full": "Ti4 Bi4 O14",
"formula_reduced": "Ti2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.6781990696969697,
"spacegroup": 227
}
]
}