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{
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"results": [
{
"id": "jvasp-45327",
"created_at": "2022-09-04T14:37:06.560003Z",
"updated_at": "2022-09-04T14:37:06.560037Z",
"structure_string": "Li4 Sn2 Te2 O12\n1.0\n4.924735 0.000000 0.000000\n0.000000 5.256435 0.000000\n0.000000 0.000000 8.656650\nLi Sn Te O\n4 2 2 12\ndirect\n0.000000 0.000000 0.307454 Li\n0.500000 0.500000 0.807454 Li\n0.500000 0.000000 0.187698 Li\n0.000000 0.500000 0.687698 Li\n0.500000 0.000000 0.595692 Sn\n0.000000 0.500000 0.095692 Sn\n0.000000 0.000000 0.904511 Te\n0.500000 0.500000 0.404511 Te\n0.211427 0.687950 0.911921 O\n0.288573 0.187951 0.411921 O\n0.265863 0.665389 0.251991 O\n0.788572 0.312049 0.911921 O\n0.234136 0.165390 0.751991 O\n0.709815 0.338533 0.573361 O\n0.734136 0.334610 0.251991 O\n0.290184 0.661466 0.573361 O\n0.711426 0.812048 0.411921 O\n0.790184 0.838532 0.073361 O\n0.765863 0.834609 0.751991 O\n0.209816 0.161467 0.073361 O\n",
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"volume_molar": 6.747531643915299,
"formula_full": "Li4 Sn2 Te2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 34
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{
"id": "jvasp-51725",
"created_at": "2022-09-04T14:37:28.035400Z",
"updated_at": "2022-09-04T14:37:28.035431Z",
"structure_string": "Zn2 H4 S2 O10\n1.0\n3.028988 3.870270 -1.596220\n-3.028988 3.870270 1.596220\n0.068843 0.000000 7.578463\nZn H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.423663 0.154180 0.794690 H\n0.154179 0.423664 0.705309 H\n0.576336 0.845821 0.205309 H\n0.845820 0.576337 0.294691 H\n0.841608 0.841608 0.750000 S\n0.158392 0.158392 0.250000 S\n0.381212 0.161878 0.161394 O\n0.161878 0.381212 0.338606 O\n0.618787 0.838123 0.838606 O\n0.838122 0.618788 0.661394 O\n0.117931 0.781151 0.905101 O\n0.882069 0.218850 0.094899 O\n0.781150 0.117932 0.594899 O\n0.363335 0.363335 0.750000 O\n0.218849 0.882069 0.405101 O\n0.636665 0.636665 0.250000 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.1008204197719592,
"volume": 178.53526141542878,
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"formula_full": "Zn2 H4 S2 O10",
"formula_reduced": "ZnH2SO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 15
},
{
"id": "jvasp-50686",
"created_at": "2022-09-04T14:37:28.036817Z",
"updated_at": "2022-09-04T14:37:28.036847Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n5.252208 0.000000 -0.835176\n-2.626103 4.538614 0.417588\n-1.215482 -0.000000 7.696592\nLi Cu P O\n2 2 2 8\ndirect\n-0.013981 0.181915 0.970403 Li\n0.804104 0.818084 0.470403 Li\n0.301352 0.889137 0.326752 Cu\n0.412214 0.110862 0.826752 Cu\n0.326222 0.642448 0.696754 P\n0.683775 0.357551 0.196754 P\n0.104598 0.770078 0.661899 O\n0.405337 0.643046 0.521249 O\n0.192105 0.328232 0.774920 O\n0.603072 -0.132913 0.839424 O\n0.334519 0.229921 0.161899 O\n0.762291 0.356953 0.021248 O\n0.863873 0.671767 0.274920 O\n0.735985 0.132913 0.339425 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.072200700012904,
"density_atomic": 0.07827260821903526,
"volume": 178.86206066907727,
"volume_molar": 7.6938036140917365,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-57437",
"created_at": "2022-09-04T14:37:28.044373Z",
"updated_at": "2022-09-04T14:37:28.044391Z",
"structure_string": "Y4 C2 N4 O4\n1.0\n1.856669 -3.215845 -0.000000\n1.856669 3.215845 -0.000000\n-0.000000 -0.000000 16.456862\nY C N O\n4 2 4 4\ndirect\n0.333334 0.666667 0.411193 Y\n0.666667 0.333334 0.911193 Y\n0.333334 0.666667 0.088807 Y\n0.666667 0.333334 0.588807 Y\n0.000000 0.000000 0.250000 C\n0.000000 0.000000 0.750000 C\n0.000000 0.000000 0.675032 N\n0.000000 0.000000 0.175032 N\n0.000000 0.000000 0.824968 N\n0.000000 0.000000 0.324968 N\n0.333334 0.666667 0.948403 O\n0.666667 0.333334 0.051597 O\n0.666667 0.333334 0.448403 O\n0.333334 0.666667 0.551597 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Y",
"density": 4.2220664097149925,
"density_atomic": 0.07123959114674552,
"volume": 196.51993750443597,
"volume_molar": 8.453362327129405,
"formula_full": "Y4 C2 N4 O4",
"formula_reduced": "Y2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.0581492,
"spacegroup": 194
},
{
"id": "jvasp-50783",
"created_at": "2022-09-04T14:37:07.345280Z",
"updated_at": "2022-09-04T14:37:07.345294Z",
"structure_string": "Li8 H6 Br2 O6\n1.0\n0.000000 5.395024 -0.059685\n7.481055 0.000000 0.000000\n0.000000 -0.380700 -6.432519\nLi H Br O\n8 6 2 6\ndirect\n0.072854 0.750000 0.919171 Li\n0.349851 0.478733 0.135101 Li\n0.349851 0.021267 0.135101 Li\n0.402312 0.750000 0.686613 Li\n0.597687 0.250000 0.313388 Li\n0.650148 0.978733 0.864900 Li\n0.650148 0.521266 0.864900 Li\n0.927145 0.250000 0.080830 Li\n0.806256 0.535297 0.230968 H\n0.806256 0.964702 0.230968 H\n0.838169 0.750000 0.628914 H\n0.161830 0.250000 0.371087 H\n0.193744 0.035297 0.769033 H\n0.193744 0.464702 0.769033 H\n0.166101 0.750000 0.334217 Br\n0.833898 0.250000 0.665784 Br\n0.289830 0.947530 0.851291 O\n0.289830 0.552469 0.851291 O\n0.244244 0.250000 0.238952 O\n0.755755 0.750000 0.761049 O\n0.710169 0.447530 0.148709 O\n0.710169 0.052469 0.148709 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-H-Li-O",
"density": 2.0286500763524167,
"density_atomic": 0.08468395144496774,
"volume": 259.7894834217414,
"volume_molar": 7.111312896060969,
"formula_full": "Li8 H6 Br2 O6",
"formula_reduced": "Li4H3BrO3",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 1.7892149640909083,
"spacegroup": 11
},
{
"id": "jvasp-101383",
"created_at": "2022-09-04T14:37:07.523732Z",
"updated_at": "2022-09-04T14:37:07.523754Z",
"structure_string": "K1 Rb2 In1 Br6\n1.0\n6.999701 -0.000000 4.041279\n2.333234 6.599382 4.041279\n0.000000 0.000000 8.082559\nK Rb In Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.765507 0.234493 0.234494 Br\n0.234493 0.234493 0.765507 Br\n0.234493 0.765507 0.765507 Br\n0.234493 0.765507 0.234494 Br\n0.765507 0.234493 0.765507 Br\n0.765506 0.765507 0.234494 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"In",
"Br"
],
"chemical_system": "Br-In-K-Rb",
"density": 3.5770294222119943,
"density_atomic": 0.026783563564028636,
"volume": 373.3633120213468,
"volume_molar": 22.484464196123504,
"formula_full": "K1 Rb2 In1 Br6",
"formula_reduced": "KRb2InBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-26694",
"created_at": "2022-09-04T14:37:28.051061Z",
"updated_at": "2022-09-04T14:37:28.051092Z",
"structure_string": "Sm6 Si4 S16 Br2\n1.0\n7.606073 -0.000000 -0.000000\n-3.803036 7.735130 -1.193820\n-0.000000 -0.095783 10.854781\nSm Si S Br\n6 4 16 2\ndirect\n0.075198 0.396839 0.681560 Sm\n0.373552 0.000000 0.750000 Sm\n0.626448 0.000000 0.250000 Sm\n0.924802 0.603162 0.318440 Sm\n0.321639 0.396839 0.181560 Sm\n0.678360 0.603162 0.818440 Sm\n0.621694 0.315516 0.524319 Si\n0.306179 0.684485 0.975681 Si\n0.378305 0.684485 0.475681 Si\n0.693820 0.315516 0.024319 Si\n0.600389 0.868442 0.964128 S\n0.898099 0.287003 0.141440 S\n0.399610 0.131558 0.035872 S\n0.268052 0.868442 0.464128 S\n0.388902 0.287003 0.641440 S\n0.147937 0.431622 0.413726 S\n0.451090 0.709903 0.668924 S\n0.258813 0.709903 0.168924 S\n0.716315 0.568378 0.086274 S\n0.741187 0.290097 0.831076 S\n0.283685 0.431622 0.913726 S\n0.101900 0.712998 0.858560 S\n0.852062 0.568378 0.586274 S\n0.548910 0.290097 0.331076 S\n0.731948 0.131558 0.535872 S\n0.611098 0.712998 0.358560 S\n0.986116 0.000000 0.750000 Br\n0.013884 0.000000 0.250000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 4.39336171292651,
"density_atomic": 0.043903659247427985,
"volume": 637.7600518945429,
"volume_molar": 13.716717155763723,
"formula_full": "Sm6 Si4 S16 Br2",
"formula_reduced": "Sm3Si2S8Br",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.174796995,
"spacegroup": 15
},
{
"id": "jvasp-12652",
"created_at": "2022-09-04T14:37:28.008154Z",
"updated_at": "2022-09-04T14:37:28.008165Z",
"structure_string": "Mn2 P2 H4 O10\n1.0\n4.958484 -0.062332 -1.310580\n-0.825851 4.889623 -1.310580\n0.012123 0.014160 7.405058\nMn P H O\n2 2 4 10\ndirect\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.577711 0.422288 0.750000 P\n0.422288 0.577712 0.250000 P\n0.887234 0.933090 0.297714 H\n0.933089 0.887234 0.797714 H\n0.112765 0.066910 0.702286 H\n0.066910 0.112766 0.202286 H\n0.270159 0.658143 0.404774 O\n0.658143 0.270159 0.904775 O\n0.729840 0.341856 0.595225 O\n0.340633 0.262445 0.154418 O\n0.262444 0.340633 0.654418 O\n0.659366 0.737555 0.845582 O\n0.098817 0.901183 0.750000 O\n0.901182 0.098817 0.250000 O\n0.341856 0.729841 0.095225 O\n0.737555 0.659367 0.345582 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.109662434364359,
"density_atomic": 0.10036727007309065,
"volume": 179.34133295537305,
"volume_molar": 6.00010417301824,
"formula_full": "Mn2 P2 H4 O10",
"formula_reduced": "MnPH2O5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 15
},
{
"id": "jvasp-34632",
"created_at": "2022-09-04T14:37:12.594422Z",
"updated_at": "2022-09-04T14:37:12.594444Z",
"structure_string": "K2 Na1 Ni1 F6\n1.0\n5.029545 0.000000 2.903809\n1.676515 4.741900 2.903809\n0.000000 0.000000 5.807618\nK Na Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ni\n0.230292 0.769707 0.769708 F\n0.230292 0.769707 0.230293 F\n0.769708 0.230293 0.769707 F\n0.230293 0.230293 0.769708 F\n0.769708 0.230293 0.230293 F\n0.769707 0.769707 0.230293 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.2833314469304122,
"density_atomic": 0.07219728533332637,
"volume": 138.50936297439964,
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"formula_full": "K2 Na1 Ni1 F6",
"formula_reduced": "K2NaNiF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-9976",
"created_at": "2022-09-04T14:37:12.587830Z",
"updated_at": "2022-09-04T14:37:12.587848Z",
"structure_string": "Ba1 Mg1 C2 O6\n1.0\n4.595986 -0.040206 4.212544\n1.828354 4.216851 4.212544\n-0.061843 -0.040206 6.234163\nBa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.499999 0.499999 Mg\n0.759592 0.759589 0.759590 C\n0.240410 0.240409 0.240409 C\n0.051336 0.610448 0.610448 O\n0.610450 0.051334 0.610448 O\n0.389552 0.389550 0.948663 O\n0.948666 0.389550 0.389550 O\n0.389551 0.948663 0.389551 O\n0.610449 0.610448 0.051335 O\n",
"nsites": 10,
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],
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"density": 3.806762450895512,
"density_atomic": 0.08139490717585349,
"volume": 122.85780949900251,
"volume_molar": 7.398670222682582,
"formula_full": "Ba1 Mg1 C2 O6",
"formula_reduced": "BaMg(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.817259602,
"spacegroup": 166
},
{
"id": "jvasp-42914",
"created_at": "2022-09-04T14:37:28.039823Z",
"updated_at": "2022-09-04T14:37:28.039849Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 5.680002 -0.000015\n5.729154 0.000000 0.000000\n0.000000 -0.000022 -7.937244\nLi V Si O\n2 4 4 16\ndirect\n0.685738 0.500000 0.249998 Li\n0.314262 0.500000 0.750000 Li\n0.000000 0.273491 0.000000 V\n0.000000 0.726507 0.500000 V\n0.721385 0.000000 0.249999 V\n0.278615 0.000000 0.749999 V\n0.238859 0.755702 0.121136 Si\n0.238859 0.244296 0.378865 Si\n0.761141 0.244296 0.621134 Si\n0.761141 0.755702 0.878863 Si\n0.485166 0.233172 0.272271 O\n0.228843 0.008222 0.505217 O\n0.228844 0.991776 0.994783 O\n0.230174 0.513557 0.010281 O\n0.230174 0.486441 0.489720 O\n0.485165 0.766828 0.227729 O\n0.514835 0.766828 0.772270 O\n0.771157 0.008222 0.494782 O\n0.769826 0.513557 0.989718 O\n0.769826 0.486441 0.510279 O\n0.771156 0.991776 0.005216 O\n0.003780 0.237382 0.248179 O\n0.996221 0.762617 0.748179 O\n0.996220 0.237382 0.751819 O\n0.514834 0.233172 0.727728 O\n0.003779 0.762617 0.251820 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.767241582993602,
"density_atomic": 0.10066178604888022,
"volume": 258.2906683910287,
"volume_molar": 5.982549084789452,
"formula_full": "Li2 V4 Si4 O16",
"formula_reduced": "LiV2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 3.1035510461538465,
"spacegroup": 17
},
{
"id": "jvasp-102409",
"created_at": "2022-09-04T14:37:12.571017Z",
"updated_at": "2022-09-04T14:37:12.571037Z",
"structure_string": "Rb2 Ce1 Ag1 I6\n1.0\n7.447901 -0.000000 4.300048\n2.482634 7.021948 4.300048\n-0.000000 -0.000000 8.600095\nRb Ce Ag I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Ce\n0.000000 0.000000 0.000000 Ag\n0.754700 0.245300 0.245300 I\n0.245300 0.245300 0.754701 I\n0.245299 0.754700 0.754701 I\n0.245299 0.754700 0.245300 I\n0.754700 0.245300 0.754701 I\n0.754700 0.754700 0.245300 I\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-Ce-I-Rb",
"density": 4.357765991594234,
"density_atomic": 0.02223336752520247,
"volume": 449.77442075135826,
"volume_molar": 27.086048720121443,
"formula_full": "Rb2 Ce1 Ag1 I6",
"formula_reduced": "Rb2CeAgI6",
"formula_anonymous": "ABC2D6",
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}
]
}