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{
"id": "jvasp-116882",
"created_at": "2022-09-04T14:38:46.692565Z",
"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
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],
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
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{
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"created_at": "2022-09-04T14:38:44.826700Z",
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"structure_string": "Li4 V4 Si4 O16\n1.0\n5.782074 -0.063117 0.247162\n1.020904 6.160308 1.474202\n-0.204495 -0.133242 9.336016\nLi V Si O\n4 4 4 16\ndirect\n0.592886 0.877744 0.751827 Li\n0.440557 0.661782 0.331174 Li\n0.559441 0.338218 0.668826 Li\n0.407112 0.122257 0.248173 Li\n0.986041 0.927642 0.294353 V\n0.813195 0.635550 0.076577 V\n0.186803 0.364450 0.923423 V\n0.013957 0.072358 0.705648 V\n0.847392 0.290712 0.382148 Si\n0.714897 0.167227 0.992662 Si\n0.285101 0.832773 0.007338 Si\n0.152606 0.709288 0.617852 Si\n0.103541 0.182452 0.326833 O\n0.186127 0.059982 0.890183 O\n0.885158 0.347391 0.009774 O\n0.839516 0.302110 0.555883 O\n0.710739 0.138291 0.824207 O\n0.247399 0.464215 0.716575 O\n0.752598 0.535785 0.283425 O\n0.304363 0.892258 0.650090 O\n0.160482 0.697890 0.444117 O\n0.114840 0.652609 0.990226 O\n0.813871 0.940018 0.109817 O\n0.896457 0.817548 0.673167 O\n0.695635 0.107743 0.349910 O\n0.544505 0.733624 0.955785 O\n0.289259 0.861709 0.175793 O\n0.455493 0.266377 0.044216 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08368776578014697,
"volume": 334.5769807448052,
"volume_molar": 7.195963118217953,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
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{
"id": "jvasp-116884",
"created_at": "2022-09-04T14:38:44.872913Z",
"updated_at": "2022-09-04T14:38:44.872940Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.006858 -0.000000 0.000000\n0.000000 6.275739 0.000000\n-0.000000 -0.000000 10.641255\nLi Fe Si O\n4 4 4 16\ndirect\n0.153333 0.711041 0.167259 Li\n0.346667 0.711041 0.667260 Li\n0.653333 0.211041 0.332741 Li\n0.846667 0.211041 0.832741 Li\n0.156449 0.960955 0.418862 Fe\n0.343551 0.960955 0.918862 Fe\n0.656449 0.460955 0.081139 Fe\n0.843552 0.460955 0.581139 Fe\n0.848256 0.707793 0.834610 Si\n0.651744 0.707793 0.334610 Si\n0.348256 0.207793 0.665391 Si\n0.151744 0.207793 0.165391 Si\n0.785171 0.925512 0.395015 O\n0.764185 0.492219 0.913773 O\n0.735816 0.492219 0.413773 O\n0.714830 0.925512 0.895015 O\n0.739443 0.684526 0.688917 O\n0.675576 0.232367 0.664201 O\n0.324424 0.732367 0.335799 O\n0.239443 0.184526 0.811084 O\n0.285171 0.425511 0.104986 O\n0.264184 0.992219 0.586227 O\n0.235816 0.992219 0.086227 O\n0.214829 0.425511 0.604986 O\n0.760558 0.684526 0.188917 O\n0.175576 0.732367 0.835799 O\n0.260557 0.184526 0.311083 O\n0.824424 0.232367 0.164201 O\n",
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"volume": 334.3666842283723,
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"formula_full": "Li4 Fe4 Si4 O16",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-116885",
"created_at": "2022-09-04T14:38:45.262752Z",
"updated_at": "2022-09-04T14:38:45.262775Z",
"structure_string": "Cd4 Co4 O12\n1.0\n5.031875 -0.062648 -0.326394\n0.378974 6.690179 -0.699955\n0.097260 0.095656 6.737125\nCd Co O\n4 4 12\ndirect\n0.789225 0.191212 0.601332 Cd\n0.289261 0.398586 0.808767 Cd\n0.710748 0.601414 0.191223 Cd\n0.210784 0.808799 0.398670 Cd\n0.249989 0.245727 0.245737 Co\n0.249999 0.922420 0.922419 Co\n0.750008 0.754273 0.754263 Co\n0.749995 0.077583 0.077578 Co\n0.454512 0.686883 0.889603 O\n0.954497 0.110338 0.313088 O\n0.129216 0.500648 0.249991 O\n0.629272 0.750103 0.499375 O\n0.370726 0.249873 0.500627 O\n0.070156 0.173579 0.980146 O\n0.429850 0.980082 0.173539 O\n0.929842 0.826425 0.019853 O\n0.545478 0.313123 0.110401 O\n0.570143 0.019920 0.826457 O\n0.870782 0.499353 0.750035 O\n0.045500 0.889664 0.686914 O\n",
"nsites": 20,
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"elements": [
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"density": 6.4039500141475285,
"density_atomic": 0.08791161512239305,
"volume": 227.50122349766218,
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"formula_full": "Cd4 Co4 O12",
"formula_reduced": "CdCoO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
},
{
"id": "jvasp-116887",
"created_at": "2022-09-04T14:38:34.626685Z",
"updated_at": "2022-09-04T14:38:34.626712Z",
"structure_string": "Ti1 V4 Co1 O12\n1.0\n6.484152 0.030738 1.749744\n0.251766 6.479335 1.749744\n0.010477 0.010126 5.704596\nTi V Co O\n1 4 1 12\ndirect\n0.087750 0.912251 0.499999 Ti\n0.799912 0.609753 0.007267 V\n0.610956 0.797035 0.512206 V\n0.390248 0.200088 -0.007268 V\n0.202966 0.389045 0.487793 V\n0.912594 0.087406 -0.000001 Co\n0.186897 0.027518 0.123395 O\n0.376410 0.336032 0.682973 O\n0.364964 0.914517 0.515800 O\n0.345699 0.382922 0.183861 O\n0.663969 0.623592 0.317026 O\n0.811097 0.967782 0.395504 O\n0.617079 0.654302 0.816137 O\n0.085485 0.635037 0.484198 O\n0.911859 0.372584 0.019425 O\n0.972483 0.813104 0.876604 O\n0.627417 0.088142 0.980574 O\n0.032219 0.188904 0.604495 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Co-O-Ti-V",
"density": 3.4859586072151556,
"density_atomic": 0.07518973998702037,
"volume": 239.39436421920396,
"volume_molar": 8.009258658215298,
"formula_full": "Ti1 V4 Co1 O12",
"formula_reduced": "TiV4CoO12",
"formula_anonymous": "ABC4D12",
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"spacegroup": 5
},
{
"id": "jvasp-116888",
"created_at": "2022-09-04T14:38:51.544533Z",
"updated_at": "2022-09-04T14:38:51.544563Z",
"structure_string": "Li5 Mn5 Sn2 O12\n1.0\n5.321577 -0.040792 0.493416\n-2.729315 4.568554 0.493416\n0.074343 0.129851 10.131786\nLi Mn Sn O\n5 5 2 12\ndirect\n0.807861 0.675477 0.250323 Li\n0.667766 0.824434 0.744942 Li\n0.324522 0.192138 0.749678 Li\n0.175565 0.332232 0.255060 Li\n0.079185 0.920812 0.500001 Li\n0.915468 0.084533 0.000000 Mn\n0.005465 0.513834 0.740030 Mn\n0.486164 0.994533 0.259971 Mn\n0.580368 0.419631 0.000000 Mn\n0.422821 0.577178 0.500001 Mn\n0.247768 0.752230 0.000000 Sn\n0.753688 0.246312 0.500001 Sn\n0.202570 0.023689 0.126930 O\n0.060188 0.230022 0.616134 O\n0.769977 0.939811 0.383868 O\n0.877228 0.382273 0.123886 O\n0.617727 0.122772 0.876115 O\n0.691434 0.526689 0.615004 O\n0.473310 0.308565 0.384997 O\n0.524950 0.708705 0.122832 O\n0.291294 0.475048 0.877169 O\n0.395631 0.847274 0.610863 O\n0.152724 0.604367 0.389139 O\n0.976310 0.797429 0.873072 O\n",
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"elements": [
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],
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"density": 5.017458351835507,
"density_atomic": 0.09815542692612084,
"volume": 244.5101687353895,
"volume_molar": 6.135311055732779,
"formula_full": "Li5 Mn5 Sn2 O12",
"formula_reduced": "Li5Mn5(SnO6)2",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 2.817820066954023,
"spacegroup": 5
},
{
"id": "jvasp-11689",
"created_at": "2022-09-04T14:38:11.768708Z",
"updated_at": "2022-09-04T14:38:11.768737Z",
"structure_string": "Li4 V2 Si2 O10\n1.0\n6.387215 0.000000 0.000000\n0.000000 6.387215 -0.000000\n0.000000 0.000000 4.467036\nLi V Si O\n4 2 2 10\ndirect\n0.749999 0.749999 0.000000 Li\n0.250000 0.749999 0.000000 Li\n0.749999 0.250000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.000000 0.500000 0.413565 V\n0.500000 0.000000 0.586436 V\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.293608 0.500000 0.278913 O\n0.706392 0.500000 0.278913 O\n0.206392 0.000000 0.721088 O\n0.500000 0.293608 0.721088 O\n0.500000 0.000000 0.214738 O\n0.793607 0.000000 0.721088 O\n0.000000 0.500000 0.785262 O\n0.000000 0.793607 0.278913 O\n0.500000 0.706392 0.721088 O\n0.000000 0.206392 0.278913 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.09877112087227294,
"volume": 182.23950321751352,
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"formula_full": "Li4 V2 Si2 O10",
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"spacegroup": 129
},
{
"id": "jvasp-116890",
"created_at": "2022-09-04T14:38:46.168747Z",
"updated_at": "2022-09-04T14:38:46.168773Z",
"structure_string": "Li3 Fe1 Cu3 O8\n1.0\n5.006613 -0.063547 2.908828\n1.643968 4.729438 2.908828\n-0.090578 -0.063547 5.789582\nLi Fe Cu O\n3 1 3 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 -0.000001 0.500000 Cu\n0.262431 0.262431 0.262431 O\n0.774408 0.774408 0.229466 O\n0.229466 0.774408 0.774409 O\n0.737569 0.737569 0.737570 O\n0.774408 0.229465 0.774409 O\n0.225591 0.225591 0.770534 O\n0.770534 0.225591 0.225592 O\n0.225591 0.770534 0.225591 O\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.10746705152318127,
"volume": 139.57766392022407,
"volume_molar": 5.603708927197085,
"formula_full": "Li3 Fe1 Cu3 O8",
"formula_reduced": "Li3FeCu3O8",
"formula_anonymous": "AB3C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-116891",
"created_at": "2022-09-04T14:38:45.293209Z",
"updated_at": "2022-09-04T14:38:45.293229Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.652902 -0.000000 0.000000\n-2.826451 4.895557 0.000000\n-0.000000 -0.000000 9.344248\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333334 0.666667 0.893984 Li\n0.000000 0.000000 0.995946 Li\n0.000000 0.000000 0.495946 Li\n0.666667 0.333334 0.393984 Li\n0.333334 0.666667 0.496101 Ti\n0.666667 0.333334 0.996101 Ti\n0.826420 0.173580 0.715399 Fe\n0.826420 0.652840 0.715399 Fe\n0.347160 0.173580 0.715399 Fe\n0.173580 0.347161 0.215399 Fe\n0.173581 0.826420 0.215399 Fe\n0.652840 0.826420 0.215399 Fe\n0.329940 0.164969 0.100528 O\n0.835031 0.670061 0.100528 O\n0.666667 0.333334 0.602082 O\n0.517462 0.034924 0.837685 O\n0.517462 0.482538 0.837685 O\n0.670060 0.835031 0.600528 O\n0.482538 0.517462 0.337685 O\n0.034924 0.517462 0.337685 O\n0.164969 0.329940 0.600528 O\n0.000000 0.000000 0.806087 O\n0.000000 0.000000 0.306087 O\n0.333334 0.666667 0.102082 O\n0.965076 0.482538 0.837685 O\n0.164970 0.835031 0.600528 O\n0.482538 0.965076 0.337685 O\n0.835030 0.164969 0.100528 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.588480624022659,
"density_atomic": 0.10827797051360616,
"volume": 258.59369054651364,
"volume_molar": 5.561741443282094,
"formula_full": "Li4 Ti2 Fe6 O16",
"formula_reduced": "Li2TiFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.926285202380953,
"spacegroup": 186
},
{
"id": "jvasp-116892",
"created_at": "2022-09-04T14:38:34.729084Z",
"updated_at": "2022-09-04T14:38:34.729110Z",
"structure_string": "Na5 Ni2 P2 C2 O14\n1.0\n6.472785 -0.000000 0.000000\n0.000000 5.084320 0.121404\n-0.000000 -0.045407 8.855976\nNa Ni P C O\n5 2 2 2 14\ndirect\n0.262732 0.240202 0.257030 Na\n0.737268 0.240202 0.257030 Na\n0.753687 0.756425 0.741540 Na\n0.246312 0.756425 0.741540 Na\n-0.000000 0.228743 0.923297 Na\n-0.000000 0.777272 0.350869 Ni\n0.500000 0.221785 0.653381 Ni\n-0.000000 0.295063 0.580915 P\n0.500000 0.707113 0.420595 P\n-0.000000 0.720185 0.067962 C\n0.500000 0.280675 0.927216 C\n-0.000000 0.600059 0.553951 O\n0.500000 0.483215 0.834289 O\n0.187562 0.217727 0.683085 O\n0.812437 0.217727 0.683085 O\n0.500000 0.849295 0.572818 O\n0.500000 0.400926 0.454424 O\n-0.000000 0.944146 0.137491 O\n0.691896 0.778604 0.323836 O\n0.308104 0.778604 0.323836 O\n-0.000000 0.507925 0.150963 O\n0.500000 0.055132 0.855880 O\n0.500000 0.294241 0.068474 O\n-0.000000 0.157425 0.428537 O\n-0.000000 0.713931 0.922912 O\n",
"nsites": 25,
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"elements": [
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"Ni",
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],
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"density": 3.089384607989215,
"density_atomic": 0.0857682111409479,
"volume": 291.483285793568,
"volume_molar": 7.021413504944699,
"formula_full": "Na5 Ni2 P2 C2 O14",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
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{
"id": "jvasp-116894",
"created_at": "2022-09-04T14:38:47.125922Z",
"updated_at": "2022-09-04T14:38:47.125952Z",
"structure_string": "Li4 Nb3 Co3 Sn2 O16\n1.0\n5.858245 -0.060429 0.030493\n2.838717 5.124877 0.030493\n-0.029987 -0.017462 10.043654\nLi Nb Co Sn O\n4 3 3 2 16\ndirect\n0.337037 0.337038 0.093874 Li\n0.987732 0.987733 0.006308 Li\n0.978635 0.978636 0.512573 Li\n0.668940 0.668941 0.614684 Li\n0.178977 0.178978 0.785637 Nb\n0.839991 0.354283 0.286943 Nb\n0.354283 0.839992 0.286943 Nb\n0.166997 0.655162 0.785195 Co\n0.810074 0.810075 0.283713 Co\n0.655160 0.166997 0.785195 Co\n0.351500 0.351501 0.514940 Sn\n0.667385 0.667386 0.997201 Sn\n0.839677 0.839679 0.888791 O\n0.839226 0.313189 0.896091 O\n0.659413 0.659414 0.419642 O\n0.507772 0.973891 0.146014 O\n0.973890 0.507773 0.146014 O\n0.172669 0.172670 0.406448 O\n0.032659 0.487430 0.658176 O\n0.484834 0.484835 0.676629 O\n0.166957 0.680617 0.400228 O\n-0.000899 -0.000899 0.190690 O\n-0.004793 -0.004793 0.693634 O\n0.338713 0.338714 0.901364 O\n0.515288 0.515288 0.160750 O\n0.680616 0.166958 0.400228 O\n0.487428 0.032660 0.658176 O\n0.313188 0.839228 0.896091 O\n",
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"elements": [
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"Nb",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-Nb-O-Sn",
"density": 5.34787262253355,
"density_atomic": 0.09232766616394018,
"volume": 303.26771122192383,
"volume_molar": 6.5225744462194895,
"formula_full": "Li4 Nb3 Co3 Sn2 O16",
"formula_reduced": "Li4Nb3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.0682310821428573,
"spacegroup": 8
},
{
"id": "jvasp-116895",
"created_at": "2022-09-04T14:38:45.013333Z",
"updated_at": "2022-09-04T14:38:45.013367Z",
"structure_string": "Li4 Fe2 F10\n1.0\n5.049605 -0.170681 -0.085306\n-2.578332 4.496334 -1.673614\n0.292723 0.130131 7.144664\nLi Fe F\n4 2 10\ndirect\n0.497919 0.997538 0.499730 Li\n0.147834 0.301273 0.190431 Li\n0.848160 0.693870 0.809002 Li\n0.497976 -0.002480 -0.000282 Li\n0.897896 0.784081 0.293031 Fe\n0.097980 0.210999 0.706385 Fe\n0.562921 0.406722 0.160941 F\n0.867653 0.364264 0.650040 F\n0.239843 0.179420 0.450274 F\n0.128183 0.630789 0.349403 F\n0.293611 0.015771 0.750058 F\n0.756005 0.815660 0.549133 F\n0.924903 0.173207 0.935362 F\n0.071049 0.821885 0.064084 F\n0.433007 0.588348 0.838453 F\n0.702245 0.979284 0.249346 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.41055372272773,
"density_atomic": 0.0997520995142719,
"volume": 160.3976264951779,
"volume_molar": 6.037106777024167,
"formula_full": "Li4 Fe2 F10",
"formula_reduced": "Li2FeF5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.2693458640624999,
"spacegroup": 2
}
]
}