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{
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"results": [
{
"id": "jvasp-46911",
"created_at": "2022-09-04T14:38:10.057374Z",
"updated_at": "2022-09-04T14:38:10.057390Z",
"structure_string": "Li3 Co2 Ni1 O6\n1.0\n-2.841531 0.010637 -0.007600\n-0.021688 -5.687742 0.053946\n1.409553 1.423125 6.116372\nLi Co Ni O\n3 2 1 6\ndirect\n0.000351 0.507226 0.003644 Li\n0.332376 0.168809 0.667590 Li\n0.664436 0.830408 0.331599 Li\n0.000612 0.002484 0.004012 Co\n0.664181 0.335109 0.331186 Co\n0.332398 0.668794 0.667600 Ni\n0.499593 0.774668 0.001941 O\n0.820852 0.428614 0.644589 O\n0.158322 0.102468 0.319458 O\n0.843937 0.908982 0.690607 O\n0.165200 0.562922 0.333258 O\n0.506472 0.235118 0.015742 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.920296614401341,
"density_atomic": 0.12119763015140672,
"volume": 99.0118369889654,
"volume_molar": 4.968860160447702,
"formula_full": "Li3 Co2 Ni1 O6",
"formula_reduced": "Li3Co2NiO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
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{
"id": "jvasp-19002",
"created_at": "2022-09-04T14:38:10.057063Z",
"updated_at": "2022-09-04T14:38:10.057087Z",
"structure_string": "Li4 P20\n1.0\n6.636218 0.000000 0.000000\n0.000000 6.634601 0.000000\n0.000000 0.000000 10.506038\nLi P\n4 20\ndirect\n0.051012 0.464298 0.921341 Li\n0.551012 0.535702 0.078659 Li\n0.051012 0.035702 0.421341 Li\n0.551012 0.964298 0.578659 Li\n0.685705 0.393586 0.872453 P\n0.185705 0.606414 0.127547 P\n0.667535 0.938878 0.191567 P\n0.167534 0.061122 0.808433 P\n0.667535 0.561122 0.691567 P\n0.167534 0.438878 0.308433 P\n0.668106 0.420991 0.305732 P\n0.168106 0.579009 0.694268 P\n0.668106 0.079009 0.805733 P\n0.411864 0.401595 0.593469 P\n0.185705 0.893586 0.627547 P\n0.911864 0.598405 0.406531 P\n0.411864 0.098405 0.093469 P\n0.911864 0.901595 0.906531 P\n0.924779 0.413968 0.586081 P\n0.424779 0.586032 0.413920 P\n0.924779 0.086032 0.086081 P\n0.424779 0.913968 0.913920 P\n0.168106 0.920991 0.194268 P\n0.685705 0.106414 0.372453 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Li-P",
"density": 2.3234830863705724,
"density_atomic": 0.051884402575239214,
"volume": 462.56676012018914,
"volume_molar": 11.606842251420556,
"formula_full": "Li4 P20",
"formula_reduced": "LiP5",
"formula_anonymous": "AB5",
"energy_above_hull": 2.8396112500000004,
"spacegroup": 33
},
{
"id": "jvasp-46289",
"created_at": "2022-09-04T14:38:10.055977Z",
"updated_at": "2022-09-04T14:38:10.056001Z",
"structure_string": "Sr6 W2 O12\n1.0\n4.940605 2.852459 3.841140\n-4.940605 2.852460 3.841140\n-0.000000 -5.704920 3.841140\nSr W O\n6 2 12\ndirect\n0.436084 0.935056 0.746367 Sr\n0.253633 0.563916 0.064944 Sr\n0.064944 0.253634 0.563915 Sr\n0.935056 0.746367 0.436085 Sr\n0.746367 0.436085 0.935056 Sr\n0.563916 0.064944 0.253633 Sr\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.770882 0.453375 0.573544 O\n0.931632 0.729469 0.058272 O\n0.426456 0.229118 0.546625 O\n0.546625 0.426456 0.229118 O\n0.453375 0.573544 0.770882 O\n0.270530 0.941728 0.068368 O\n0.068368 0.270531 0.941728 O\n0.229118 0.546625 0.426456 O\n0.729470 0.058272 0.931632 O\n0.058272 0.931632 0.729469 O\n0.573544 0.770882 0.453375 O\n0.941728 0.068368 0.270531 O\n",
"nsites": 20,
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"elements": [
"Sr",
"W",
"O"
],
"chemical_system": "O-Sr-W",
"density": 5.54913097895917,
"density_atomic": 0.06157705830095269,
"volume": 324.79628861534246,
"volume_molar": 9.779844841835889,
"formula_full": "Sr6 W2 O12",
"formula_reduced": "Sr3WO6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.178490993,
"spacegroup": 148
},
{
"id": "jvasp-18262",
"created_at": "2022-09-04T14:38:10.052517Z",
"updated_at": "2022-09-04T14:38:10.052547Z",
"structure_string": "Ti2 Ga2 Pt2\n1.0\n2.205985 -3.820878 -0.000000\n2.205985 3.820878 0.000000\n-0.000000 0.000000 5.491922\nTi Ga Pt\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333332 0.666666 0.250000 Ga\n0.666666 0.333332 0.750000 Ga\n0.333332 0.666666 0.750000 Pt\n0.666666 0.333332 0.250000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Ti",
"density": 11.216330056478778,
"density_atomic": 0.06480838039051201,
"volume": 92.58061941752217,
"volume_molar": 9.292225363005128,
"formula_full": "Ti2 Ga2 Pt2",
"formula_reduced": "TiGaPt",
"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-46285",
"created_at": "2022-09-04T14:38:10.052019Z",
"updated_at": "2022-09-04T14:38:10.052045Z",
"structure_string": "Li5 Co5 Sn2 O12\n1.0\n5.201083 0.172224 -0.179236\n2.425296 4.604224 0.179236\n-0.789589 1.260709 9.780736\nLi Co Sn O\n5 5 2 12\ndirect\n0.190864 0.687229 0.500974 Li\n0.332003 0.805532 0.993748 Li\n0.687229 0.190863 0.999027 Li\n0.805534 0.332002 0.506253 Li\n0.910307 0.910305 0.750000 Li\n0.096202 0.096202 0.250000 Co\n0.005680 0.499419 0.001945 Co\n0.499419 0.005679 0.498055 Co\n0.407165 0.407164 0.250000 Co\n0.580233 0.580232 0.750000 Co\n0.752381 0.752379 0.250000 Sn\n0.248213 0.248212 0.750000 Sn\n0.797890 0.032183 0.373485 O\n0.941663 0.235288 0.868073 O\n0.235290 0.941662 0.631928 O\n0.126488 0.377443 0.377764 O\n0.377444 0.126487 0.122236 O\n0.309559 0.526969 0.867823 O\n0.526970 0.309558 0.632178 O\n0.466785 0.708272 0.369052 O\n0.708274 0.466783 0.130948 O\n0.621813 0.840417 0.866095 O\n0.840419 0.621811 0.633906 O\n0.032184 0.797889 0.126515 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.532722744931134,
"density_atomic": 0.10538602304998358,
"volume": 227.7341843388191,
"volume_molar": 5.714363808133984,
"formula_full": "Li5 Co5 Sn2 O12",
"formula_reduced": "Li5Co5(SnO6)2",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 2.5762741625000003,
"spacegroup": 5
},
{
"id": "jvasp-14404",
"created_at": "2022-09-04T14:38:10.049632Z",
"updated_at": "2022-09-04T14:38:10.049662Z",
"structure_string": "Ca1 Mn2 P2\n1.0\n1.895398 -3.282927 -0.000000\n1.895398 3.282927 0.000000\n-0.000000 -0.000000 6.758522\nCa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666668 0.616664 Mn\n0.666668 0.333333 0.383336 Mn\n0.666668 0.333333 0.719283 P\n0.333333 0.666668 0.280716 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"P"
],
"chemical_system": "Ca-Mn-P",
"density": 4.183502095197597,
"density_atomic": 0.0594465469615093,
"volume": 84.10917463780396,
"volume_molar": 10.13034577752555,
"formula_full": "Ca1 Mn2 P2",
"formula_reduced": "Ca(MnP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.8367711805517235,
"spacegroup": 164
},
{
"id": "jvasp-12483",
"created_at": "2022-09-04T14:38:10.046929Z",
"updated_at": "2022-09-04T14:38:10.046948Z",
"structure_string": "Pb4 I4 Cl4\n1.0\n4.644140 -0.000000 0.000000\n0.000000 8.182603 0.000000\n0.000000 0.000000 9.666920\nPb I Cl\n4 4 4\ndirect\n0.250000 0.717527 0.616399 Pb\n0.750000 0.282473 0.383601 Pb\n0.250000 0.217527 0.883601 Pb\n0.750000 0.782473 0.116399 Pb\n0.250000 0.467996 0.169970 I\n0.750000 0.032003 0.669970 I\n0.250000 0.967996 0.330030 I\n0.750000 0.532003 0.830030 I\n0.750000 0.639852 0.438591 Cl\n0.250000 0.860147 0.938591 Cl\n0.750000 0.139852 0.061409 Cl\n0.250000 0.360147 0.561409 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pb",
"I",
"Cl"
],
"chemical_system": "Cl-I-Pb",
"density": 6.6819952940102985,
"density_atomic": 0.03266602856012652,
"volume": 367.3541146243804,
"volume_molar": 18.435484891943275,
"formula_full": "Pb4 I4 Cl4",
"formula_reduced": "PbICl",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-9498",
"created_at": "2022-09-04T14:38:10.040743Z",
"updated_at": "2022-09-04T14:38:10.040757Z",
"structure_string": "Zn2 Si2 Ni2 O10\n1.0\n5.066200 -0.236604 0.058118\n-1.353799 5.142135 -0.011580\n-1.676635 -2.311354 6.202952\nZn Si Ni O\n2 2 2 10\ndirect\n0.344044 0.197522 0.789458 Zn\n0.664438 0.792301 0.239638 Zn\n0.691100 0.810744 0.748488 Si\n0.317392 0.179102 0.280622 Si\n0.004249 0.494922 0.514555 Ni\n0.004251 0.494925 0.014554 Ni\n0.715263 0.641568 0.921038 O\n0.972635 0.840854 0.657608 O\n0.293234 0.348280 0.108074 O\n0.035860 0.148990 0.371504 O\n0.616349 0.295101 0.486741 O\n0.305115 0.861201 0.148821 O\n0.392150 0.694758 0.542371 O\n0.703386 0.128646 0.880289 O\n0.871412 0.535143 0.253490 O\n0.137100 0.454710 0.775618 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si-Zn",
"density": 4.814903504382221,
"density_atomic": 0.09990667492753373,
"volume": 160.1494595992253,
"volume_molar": 6.027766177152926,
"formula_full": "Zn2 Si2 Ni2 O10",
"formula_reduced": "ZnSiNiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.9200948625,
"spacegroup": 2
},
{
"id": "jvasp-12236",
"created_at": "2022-09-04T14:38:10.040056Z",
"updated_at": "2022-09-04T14:38:10.040072Z",
"structure_string": "Cr2 Hg2 O8\n1.0\n5.279238 0.098812 0.000000\n-2.161125 4.817640 -0.000000\n-0.000000 0.000000 7.139287\nCr Hg O\n2 2 8\ndirect\n0.631696 0.368305 0.250000 Cr\n0.368306 0.631695 0.750000 Cr\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.718712 0.761134 0.750000 O\n0.281289 0.238865 0.250000 O\n0.761136 0.718711 0.250000 O\n0.238866 0.281288 0.750000 O\n0.263381 0.736619 0.939048 O\n0.736620 0.263380 0.439048 O\n0.736620 0.263380 0.060952 O\n0.263381 0.736619 0.560953 O\n",
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"elements": [
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"density": 5.742169480981419,
"density_atomic": 0.06553746050892023,
"volume": 183.1013882261534,
"volume_molar": 9.188852777077521,
"formula_full": "Cr2 Hg2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-42928",
"created_at": "2022-09-04T14:38:10.037966Z",
"updated_at": "2022-09-04T14:38:10.037999Z",
"structure_string": "Mn6 O4 F8\n1.0\n0.000000 4.702691 0.018705\n4.643922 0.000000 0.000000\n0.000000 -4.577506 -9.577620\nMn O F\n6 4 8\ndirect\n0.137930 0.027645 0.175086 Mn\n0.500000 0.000000 0.500000 Mn\n0.862070 0.972355 0.824915 Mn\n0.500000 0.500000 0.000000 Mn\n0.862070 0.527644 0.324915 Mn\n0.137929 0.472355 0.675086 Mn\n0.145859 0.832296 0.335388 O\n0.854141 0.332296 0.164613 O\n0.854141 0.167704 0.664613 O\n0.145858 0.667704 0.835388 O\n0.445374 0.763399 0.661837 F\n0.554625 0.236601 0.338163 F\n0.197720 0.201709 0.012096 F\n0.445375 0.736600 0.161837 F\n0.802280 0.701709 0.487905 F\n0.197719 0.298291 0.512096 F\n0.554625 0.263399 0.838163 F\n0.802280 0.798291 0.987905 F\n",
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"volume": 208.76735155642453,
"volume_molar": 6.984590984251076,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-9847",
"created_at": "2022-09-04T14:38:10.037599Z",
"updated_at": "2022-09-04T14:38:10.037633Z",
"structure_string": "Ca4 V4 O8\n1.0\n3.068166 0.006099 0.001879\n1.526574 8.624438 -0.435374\n1.529160 0.068035 8.325349\nCa V O\n4 4 8\ndirect\n0.383302 0.311355 0.923205 Ca\n0.592639 0.716842 0.096879 Ca\n0.837042 0.089758 0.238723 Ca\n0.138903 0.938441 0.781363 Ca\n0.831872 0.600767 0.735109 V\n0.587858 0.248565 0.577608 V\n0.388147 0.779641 0.442478 V\n0.144044 0.427440 0.284970 V\n0.547204 0.570395 0.334877 O\n0.790489 0.801853 0.615398 O\n0.185468 0.226351 0.404687 O\n0.428719 0.457807 0.685211 O\n0.210693 0.688878 0.888892 O\n0.036517 0.194770 0.734446 O\n0.765237 0.339323 0.131190 O\n0.939469 0.833429 0.285637 O\n",
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"elements": [
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],
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"density": 3.7093415573450796,
"density_atomic": 0.07263367155283165,
"volume": 220.28350843261526,
"volume_molar": 8.2911143430491,
"formula_full": "Ca4 V4 O8",
"formula_reduced": "CaVO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-46152",
"created_at": "2022-09-04T14:38:10.031641Z",
"updated_at": "2022-09-04T14:38:10.031662Z",
"structure_string": "V2 O2 F2\n1.0\n-3.390771 -0.000008 -0.000001\n-1.695380 2.936568 0.000059\n0.000008 1.957621 -5.902256\nV O F\n2 2 2\ndirect\n0.760110 0.479779 0.280283 V\n0.239890 0.520220 0.719719 V\n0.875089 0.249824 0.625279 O\n0.124911 0.750175 0.374722 O\n0.627146 0.745706 0.881475 F\n0.372853 0.254293 0.118526 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.856359701722484,
"density_atomic": 0.10209187400673886,
"volume": 58.770593236479854,
"volume_molar": 5.898746416979761,
"formula_full": "V2 O2 F2",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.0921059941666666,
"spacegroup": 166
}
]
}