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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4118",
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"results": [
{
"id": "jvasp-33121",
"created_at": "2022-09-04T14:38:35.509500Z",
"updated_at": "2022-09-04T14:38:35.509516Z",
"structure_string": "Ru2 C6 Br4 O6\n1.0\n6.250716 -0.046306 1.532111\n1.924410 5.947290 1.532111\n0.055275 0.039898 9.329919\nRu C Br O\n2 6 4 6\ndirect\n0.064221 0.064222 0.785849 Ru\n0.935779 0.935778 0.214151 Ru\n0.091445 0.717289 0.358778 C\n0.717289 0.091445 0.358778 C\n0.908555 0.282711 0.641222 C\n0.755453 0.755452 0.208412 C\n0.282711 0.908555 0.641222 C\n0.244547 0.244547 0.791588 C\n0.760288 0.239713 -0.000000 Br\n0.176912 0.176912 0.226386 Br\n0.823088 0.823088 0.773614 Br\n0.239713 0.760287 -0.000000 Br\n0.584431 0.192684 0.443494 O\n0.645105 0.645104 0.213581 O\n0.354895 0.354895 0.786419 O\n0.807316 0.415568 0.556506 O\n0.415569 0.807316 0.556506 O\n0.192684 0.584431 0.443494 O\n",
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"volume": 346.8974303243431,
"volume_molar": 11.605917526086037,
"formula_full": "Ru2 C6 Br4 O6",
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{
"id": "jvasp-31962",
"created_at": "2022-09-04T14:38:35.594857Z",
"updated_at": "2022-09-04T14:38:35.594885Z",
"structure_string": "Au2 C10 S8 Cl8\n1.0\n8.158447 -0.050845 0.728899\n0.641198 8.409963 2.243800\n0.010168 0.100085 8.727150\nAu C S Cl\n2 10 8 8\ndirect\n0.869085 0.151055 0.151055 Au\n0.130915 0.848944 0.848945 Au\n0.331365 0.658866 0.528780 C\n0.075072 0.520985 0.520986 C\n0.594761 0.051448 0.658568 C\n0.331365 0.528780 0.658867 C\n0.594761 0.658568 0.051448 C\n0.924929 0.479015 0.479015 C\n0.405240 0.341432 0.948552 C\n0.405240 0.948552 0.341432 C\n0.668636 0.471220 0.341133 C\n0.668636 0.341133 0.471220 C\n0.169262 0.687409 0.410166 S\n0.830739 0.589834 0.312591 S\n0.487767 0.478311 0.796984 S\n0.512234 0.521688 0.203016 S\n0.830739 0.312591 0.589834 S\n0.169262 0.410165 0.687409 S\n0.487767 0.796984 0.478312 S\n0.512234 0.203016 0.521688 S\n0.855437 0.382188 0.945712 Cl\n0.683031 0.038099 0.038099 Cl\n0.144564 0.054287 0.617812 Cl\n0.855437 0.945712 0.382188 Cl\n0.079393 0.250392 0.250392 Cl\n0.144564 0.617812 0.054288 Cl\n0.316970 0.961901 0.961901 Cl\n0.920608 0.749608 0.749608 Cl\n",
"nsites": 28,
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],
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"density_atomic": 0.046883507109522486,
"volume": 597.2249459621363,
"volume_molar": 12.84490246416921,
"formula_full": "Au2 C10 S8 Cl8",
"formula_reduced": "AuC5(SCl)4",
"formula_anonymous": "AB4C4D5",
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"spacegroup": 12
},
{
"id": "jvasp-51631",
"created_at": "2022-09-04T14:38:36.306567Z",
"updated_at": "2022-09-04T14:38:36.306586Z",
"structure_string": "Cr3 Au1 O8\n1.0\n5.055875 -0.060178 0.510036\n2.160221 4.571536 0.510036\n0.252123 0.157622 7.804418\nCr Au O\n3 1 8\ndirect\n0.670328 0.670328 0.298439 Cr\n0.329672 0.329672 0.701563 Cr\n-0.000000 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Au\n0.302963 0.808294 0.323343 O\n0.697037 0.191706 0.676658 O\n0.789533 0.789533 0.445960 O\n0.191706 0.697037 0.676658 O\n0.210467 0.210467 0.554041 O\n0.227634 0.227634 0.902017 O\n0.808294 0.302963 0.323343 O\n0.772366 0.772366 0.097984 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Au-Cr-O",
"density": 4.422848979143544,
"density_atomic": 0.06645601073028448,
"volume": 180.57057395007783,
"volume_molar": 9.061845112011316,
"formula_full": "Cr3 Au1 O8",
"formula_reduced": "Cr3AuO8",
"formula_anonymous": "AB3C8",
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"spacegroup": 12
},
{
"id": "jvasp-119584",
"created_at": "2022-09-04T14:38:35.776583Z",
"updated_at": "2022-09-04T14:38:35.776613Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.655250 -0.008768 1.599535\n1.528385 4.702429 0.564065\n0.027954 -0.061514 7.495676\nLi Mn Co O\n6 2 2 10\ndirect\n-0.000001 0.500001 0.500001 Li\n0.596267 0.499977 0.307413 Li\n0.199885 0.499987 0.100218 Li\n0.800113 0.500014 0.899784 Li\n0.403731 0.500023 0.692590 Li\n0.500000 0.000000 0.500001 Li\n0.900299 0.000000 0.699418 Mn\n0.099700 0.000000 0.300584 Mn\n0.300483 -0.000001 0.899039 Co\n0.699516 0.000001 0.100962 Co\n0.140482 0.225365 0.712661 O\n0.646923 0.774610 0.712621 O\n0.221022 0.769048 0.499965 O\n0.859516 0.774636 0.287341 O\n0.443069 0.779902 0.101285 O\n0.044409 0.779898 0.898648 O\n0.353075 0.225390 0.287381 O\n0.955589 0.220103 0.101355 O\n0.556929 0.220099 0.898718 O\n0.778976 0.230953 0.500037 O\n",
"nsites": 20,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.3478940264427,
"density_atomic": 0.12195947000841582,
"volume": 163.9889054832716,
"volume_molar": 4.937821359492987,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 12
},
{
"id": "jvasp-59225",
"created_at": "2022-09-04T14:38:35.848033Z",
"updated_at": "2022-09-04T14:38:35.848055Z",
"structure_string": "Li6 V2 P4 O16\n1.0\n0.000000 6.135118 0.012766\n5.424656 0.000000 0.000000\n0.000000 -0.064561 -8.178404\nLi V P O\n6 2 4 16\ndirect\n0.729308 0.750001 0.922234 Li\n0.500009 0.250000 0.749992 Li\n0.270666 0.750001 0.577768 Li\n0.729334 0.250000 0.422231 Li\n0.499991 0.750001 0.250007 Li\n0.270693 0.250000 0.077765 Li\n0.000001 0.250000 0.750001 V\n1.000000 0.750001 0.249998 V\n0.761655 0.250000 0.100667 P\n0.238361 0.250000 0.399332 P\n0.761639 0.750001 0.600668 P\n0.238346 0.750001 0.899332 P\n0.768751 0.479602 0.218732 O\n0.768751 0.020398 0.218732 O\n0.231254 0.479605 0.281267 O\n0.231254 0.020396 0.281267 O\n0.969136 0.750001 0.492866 O\n0.030845 0.750001 0.007128 O\n0.442185 0.250000 0.504200 O\n0.557838 0.250000 0.995789 O\n0.768746 0.979605 0.718732 O\n0.969156 0.250000 0.992872 O\n0.231249 0.979603 0.781267 O\n0.231249 0.520398 0.781267 O\n0.442163 0.750001 0.004210 O\n0.768746 0.520396 0.718732 O\n0.030864 0.250000 0.507133 O\n0.557816 0.750001 0.495799 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.193289216411068,
"density_atomic": 0.10287301819902556,
"volume": 272.18021294786143,
"volume_molar": 5.853955551638558,
"formula_full": "Li6 V2 P4 O16",
"formula_reduced": "Li3V(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-10866",
"created_at": "2022-09-04T14:38:35.915209Z",
"updated_at": "2022-09-04T14:38:35.915229Z",
"structure_string": "Ho4 Hg2 O8\n1.0\n3.519787 0.000000 0.739980\n1.539905 6.708811 1.416385\n-0.007817 -0.019299 8.778281\nHo Hg O\n4 2 8\ndirect\n0.118975 0.224005 0.538044 Ho\n0.881026 0.775995 0.461956 Ho\n0.339643 0.520427 0.800288 Ho\n0.660359 0.479572 0.199712 Ho\n0.387774 0.063968 0.160485 Hg\n0.612228 0.936032 0.839515 Hg\n0.917487 0.512875 0.652153 O\n0.082515 0.487125 0.347848 O\n0.733073 0.146271 0.387585 O\n0.266929 0.853729 0.612415 O\n0.297735 0.351191 0.053340 O\n0.702267 0.648808 0.946661 O\n0.466122 0.785223 0.282536 O\n0.533880 0.214776 0.717464 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.518860771331733,
"density_atomic": 0.0675025021887999,
"volume": 207.39971921104427,
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"formula_full": "Ho4 Hg2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-119592",
"created_at": "2022-09-04T14:38:35.994679Z",
"updated_at": "2022-09-04T14:38:35.994697Z",
"structure_string": "Li12 Ti4 O14\n1.0\n5.813415 0.000000 0.000000\n-0.000000 4.758583 1.807846\n-0.000000 -0.015334 9.877040\nLi Ti O\n12 4 14\ndirect\n0.775717 0.227983 0.134364 Li\n0.224379 0.227963 0.134354 Li\n0.500059 0.814827 0.128718 Li\n0.000059 0.185173 0.371283 Li\n0.724379 0.772037 0.365647 Li\n0.275716 0.772017 0.365637 Li\n0.724285 0.227983 0.634364 Li\n0.275622 0.227964 0.634354 Li\n0.999942 0.814827 0.628717 Li\n0.499942 0.185173 0.871283 Li\n0.775622 0.772037 0.865647 Li\n0.224284 0.772017 0.865636 Li\n0.999919 0.261655 0.865035 Ti\n0.499918 0.738346 0.634965 Ti\n0.000082 0.738346 0.134965 Ti\n0.500083 0.261654 0.365035 Ti\n0.499953 0.950235 0.754983 O\n0.000000 0.500000 0.000000 O\n0.770385 -0.000009 0.000007 O\n0.500048 0.049765 0.245017 O\n0.250072 0.500020 0.249976 O\n0.750073 0.499980 0.250024 O\n0.000047 0.950235 0.254983 O\n0.270385 0.000010 0.499993 O\n0.500000 0.500000 0.500000 O\n0.729616 -0.000009 0.500007 O\n0.999954 0.049765 0.745017 O\n0.249928 0.500020 0.749976 O\n0.749928 0.499980 0.750024 O\n0.229616 0.000010 0.999993 O\n",
"nsites": 30,
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],
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"density_atomic": 0.10973101354190704,
"volume": 273.3958161112108,
"volume_molar": 5.488093626055958,
"formula_full": "Li12 Ti4 O14",
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"formula_anonymous": "A2B6C7",
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"spacegroup": 12
},
{
"id": "jvasp-54904",
"created_at": "2022-09-04T14:38:36.124550Z",
"updated_at": "2022-09-04T14:38:36.124576Z",
"structure_string": "Sr3 Al2 Ge4\n1.0\n4.209211 -0.000000 -0.000000\n-2.104605 5.928467 -2.226437\n-0.000000 -0.002400 8.949652\nSr Al Ge\n3 2 4\ndirect\n0.393753 0.787509 0.312396 Sr\n0.000000 0.000000 0.000000 Sr\n0.606246 0.212492 0.687604 Sr\n0.295418 0.590837 0.649612 Al\n0.704581 0.409163 0.350388 Al\n0.290026 0.580055 0.944934 Ge\n0.709973 0.419946 0.055065 Ge\n0.104720 0.209441 0.390711 Ge\n0.895278 0.790560 0.609289 Ge\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.04030296501761294,
"volume": 223.30863240624797,
"volume_molar": 14.942177969705808,
"formula_full": "Sr3 Al2 Ge4",
"formula_reduced": "Sr3(AlGe2)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 12
},
{
"id": "jvasp-12786",
"created_at": "2022-09-04T14:38:36.185861Z",
"updated_at": "2022-09-04T14:38:36.185897Z",
"structure_string": "Y4 Cl6\n1.0\n3.759191 -0.000000 0.772243\n1.415000 7.170639 2.647723\n-0.004876 0.019940 9.559523\nY Cl\n4 6\ndirect\n0.137235 0.019504 0.706024 Y\n0.862763 0.980496 0.293975 Y\n0.410874 0.230769 0.947480 Y\n0.589125 0.769231 0.052519 Y\n0.950922 0.367316 0.730837 Cl\n0.049077 0.632684 0.269163 Cl\n0.770933 0.340767 0.117365 Cl\n0.229065 0.659233 0.882635 Cl\n0.342247 0.803734 0.511770 Cl\n0.657752 0.196266 0.488230 Cl\n",
"nsites": 10,
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"elements": [
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],
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"volume": 257.53492622587487,
"volume_molar": 15.50911576348434,
"formula_full": "Y4 Cl6",
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"formula_anonymous": "A2B3",
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"spacegroup": 12
},
{
"id": "jvasp-119186",
"created_at": "2022-09-04T14:38:36.335871Z",
"updated_at": "2022-09-04T14:38:36.335886Z",
"structure_string": "Ga1 H6 N2 F3\n1.0\n4.064977 -0.065058 3.266072\n2.128081 3.464035 3.266072\n-0.076207 -0.041825 6.832909\nGa H N F\n1 6 2 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.826597 0.826597 0.032736 H\n0.173403 0.173402 0.967264 H\n0.367226 0.957437 0.767910 H\n0.042562 0.632774 0.232090 H\n0.632774 0.042562 0.232090 H\n0.957438 0.367226 0.767910 H\n0.779914 0.779914 0.218387 N\n0.220086 0.220085 0.781613 N\n0.481529 0.481529 0.236184 F\n0.518471 0.518471 0.763816 F\n0.000000 -0.000001 0.500000 F\n",
"nsites": 12,
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"elements": [
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"H",
"N",
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],
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"density": 2.715844249559729,
"density_atomic": 0.12206945659537843,
"volume": 98.30468927027502,
"volume_molar": 4.933372301280482,
"formula_full": "Ga1 H6 N2 F3",
"formula_reduced": "GaH6N2F3",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.4261158060416665,
"spacegroup": 12
},
{
"id": "jvasp-54506",
"created_at": "2022-09-04T14:38:36.414972Z",
"updated_at": "2022-09-04T14:38:36.414997Z",
"structure_string": "Rb2 Cr6 S10\n1.0\n3.486907 -0.000000 0.572238\n1.286639 9.253839 3.069704\n0.007636 -0.040586 10.863240\nRb Cr S\n2 6 10\ndirect\n0.253525 0.658227 0.834725 Rb\n0.746477 0.341773 0.165274 Rb\n0.980669 0.266612 0.772054 Cr\n0.835380 0.940613 0.388630 Cr\n0.500000 0.000000 0.000000 Cr\n0.019333 0.733388 0.227946 Cr\n0.164622 0.059387 0.611370 Cr\n0.500001 0.500000 0.500000 Cr\n0.593637 0.732406 0.080322 S\n0.255789 0.104521 0.383902 S\n0.926388 0.995341 0.151885 S\n0.918799 0.512497 0.649909 S\n0.406366 0.267594 0.919678 S\n0.073615 0.004659 0.848114 S\n0.425940 0.757469 0.390655 S\n0.744214 0.895479 0.616098 S\n0.574062 0.242531 0.609345 S\n0.081204 0.487502 0.350091 S\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.802734761705742,
"density_atomic": 0.051297942123872675,
"volume": 350.89126882583633,
"volume_molar": 11.73953673513437,
"formula_full": "Rb2 Cr6 S10",
"formula_reduced": "RbCr3S5",
"formula_anonymous": "AB3C5",
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"spacegroup": 12
},
{
"id": "jvasp-110730",
"created_at": "2022-09-04T14:38:37.914244Z",
"updated_at": "2022-09-04T14:38:37.914277Z",
"structure_string": "Pr2 S2 O2\n1.0\n4.013715 -0.004474 0.572052\n-0.092898 4.012642 0.572052\n0.028609 0.029246 7.044927\nPr S O\n2 2 2\ndirect\n0.714143 0.714143 0.678468 Pr\n0.285858 0.285858 0.321531 Pr\n0.853682 0.853681 0.120242 S\n0.146319 0.146320 0.879758 S\n0.743832 0.256170 0.500000 O\n0.256169 0.743831 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Pr2 S2 O2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
}
]
}