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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=3390",
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{
"id": "jvasp-23873",
"created_at": "2022-09-04T14:37:43.187500Z",
"updated_at": "2022-09-04T14:37:43.187524Z",
"structure_string": "Ba2 Cu3 Cl2 O4\n1.0\n5.214774 0.000000 -1.934844\n-0.717887 5.165124 -1.934844\n0.014685 0.016867 8.034408\nBa Cu Cl O\n2 3 2 4\ndirect\n0.640449 0.640449 0.280900 Ba\n0.359550 0.359550 0.719101 Ba\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.500000 -0.000000 0.000000 Cu\n0.750000 0.250000 0.500001 Cl\n0.250000 0.750000 0.500000 Cl\n0.756153 0.243846 0.000000 O\n0.756152 0.756153 0.000000 O\n0.243846 0.756153 0.000000 O\n0.243846 0.243846 0.000000 O\n",
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"formula_full": "Ba2 Cu3 Cl2 O4",
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{
"id": "jvasp-103801",
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"updated_at": "2022-09-04T14:37:14.669294Z",
"structure_string": "H4 C8 S2 O4\n1.0\n4.640253 -0.010365 -0.137817\n-0.744197 6.650092 -0.563860\n-0.077517 0.053642 7.023423\nH C S O\n4 8 2 4\ndirect\n0.590916 0.682598 0.028836 H\n0.723466 0.942690 0.075526 H\n0.590903 0.182623 0.528832 H\n0.723450 0.442713 0.575539 H\n0.814211 0.762800 0.302466 C\n0.814194 0.262811 0.802467 C\n0.328361 0.359658 0.711067 C\n0.616016 0.310158 0.638496 C\n0.328379 0.859645 0.211063 C\n0.616033 0.810141 0.138493 C\n0.100635 0.693599 0.247810 C\n0.100618 0.193610 0.747809 C\n0.156198 0.460779 0.259319 S\n0.156184 0.960791 0.759316 S\n0.283484 0.033039 0.260988 O\n0.748983 0.276427 0.970048 O\n0.748998 0.776421 0.470046 O\n0.283466 0.533050 0.761000 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.08304508403963617,
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"formula_full": "H4 C8 S2 O4",
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},
{
"id": "jvasp-65223",
"created_at": "2022-09-04T14:35:48.362462Z",
"updated_at": "2022-09-04T14:35:48.362491Z",
"structure_string": "K4 Be1 Pd1\n1.0\n0.000000 4.767762 4.767762\n4.767762 0.000000 4.767762\n4.767762 4.767762 -0.000000\nK Be Pd\n4 1 1\ndirect\n0.128357 0.623880 0.623880 K\n0.623880 0.623880 0.623880 K\n0.623880 0.128357 0.623880 K\n0.623880 0.623880 0.128357 K\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
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"elements": [
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"Be",
"Pd"
],
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"density": 2.082405993736773,
"density_atomic": 0.0276807307525482,
"volume": 216.75728338377263,
"volume_molar": 21.75571452153813,
"formula_full": "K4 Be1 Pd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-101111",
"created_at": "2022-09-04T14:36:37.601899Z",
"updated_at": "2022-09-04T14:36:37.601928Z",
"structure_string": "Sr1 Pb3 S4\n1.0\n4.209426 0.006130 13.442073\n2.060603 3.670589 13.442073\n0.010453 0.006130 14.085755\nSr Pb S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.249706 0.249706 0.249706 Pb\n0.499999 0.500000 0.500000 Pb\n0.750293 0.750294 0.750294 Pb\n0.125165 0.125165 0.125165 S\n0.374486 0.374487 0.374487 S\n0.625513 0.625513 0.625513 S\n0.874834 0.874835 0.874835 S\n",
"nsites": 8,
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"elements": [
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"S"
],
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"density": 6.4154049185443585,
"density_atomic": 0.03690545108202867,
"volume": 216.7701454784724,
"volume_molar": 16.31775410796298,
"formula_full": "Sr1 Pb3 S4",
"formula_reduced": "SrPb3S4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.99519859625,
"spacegroup": 166
},
{
"id": "jvasp-28577",
"created_at": "2022-09-04T14:37:00.352851Z",
"updated_at": "2022-09-04T14:37:00.352868Z",
"structure_string": "Te4 W3 S2\n1.0\n3.431793 0.000000 0.000000\n-1.715897 2.971959 0.000000\n0.000000 0.000000 21.261720\nTe W S\n4 3 2\ndirect\n0.667012 0.334024 0.945240 Te\n0.666993 0.333988 0.572373 Te\n0.666993 0.333988 0.121592 Te\n0.667012 0.334024 0.748724 Te\n0.333665 0.667333 0.033377 W\n0.333665 0.667333 0.660588 W\n0.665974 0.331949 0.346982 W\n0.332640 0.665283 0.417522 S\n0.332640 0.665283 0.276443 S\n",
"nsites": 9,
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"elements": [
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"W",
"S"
],
"chemical_system": "S-Te-W",
"density": 8.622723896660956,
"density_atomic": 0.04150306944845045,
"volume": 216.85143098099272,
"volume_molar": 14.5101093486107,
"formula_full": "Te4 W3 S2",
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"formula_anonymous": "A2B3C4",
"energy_above_hull": 4.082953451851852,
"spacegroup": 187
},
{
"id": "jvasp-86557",
"created_at": "2022-09-04T14:36:13.941360Z",
"updated_at": "2022-09-04T14:36:13.941388Z",
"structure_string": "Cu2 Bi4 O8\n1.0\n4.997491 0.000000 2.421234\n2.498746 6.249206 1.210616\n-0.225984 -0.000000 6.834533\nCu Bi O\n2 4 8\ndirect\n0.680039 -0.000000 -0.000000 Cu\n0.180039 -0.000000 -0.000000 Cu\n0.656289 0.500007 0.164237 Bi\n0.820527 0.835763 0.500006 Bi\n0.156296 0.164238 0.499993 Bi\n0.320533 0.499994 0.835762 Bi\n0.763771 0.091572 0.704284 O\n0.355342 0.908436 0.704273 O\n0.559628 0.908429 0.295715 O\n0.468055 0.295716 0.091572 O\n0.059616 0.295726 0.908435 O\n0.968050 0.091565 0.295726 O\n0.855344 0.704285 0.908427 O\n0.263777 0.704274 0.091565 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Cu-O",
"density": 8.353904923551362,
"density_atomic": 0.0645565351147822,
"volume": 216.86417920521683,
"volume_molar": 9.328475806969147,
"formula_full": "Cu2 Bi4 O8",
"formula_reduced": "Cu(BiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6405704357142854,
"spacegroup": 108
},
{
"id": "jvasp-14014",
"created_at": "2022-09-04T14:35:40.820748Z",
"updated_at": "2022-09-04T14:35:40.820769Z",
"structure_string": "Tb4 Mn4 Si4\n1.0\n4.157436 -0.000000 0.000000\n-0.000000 7.038494 0.000000\n0.000000 0.000000 7.411178\nTb Mn Si\n4 4 4\ndirect\n0.250000 0.501487 0.186388 Tb\n0.750001 0.498513 0.813613 Tb\n0.250000 0.001487 0.313612 Tb\n0.750001 0.998512 0.686388 Tb\n0.750001 0.860885 0.060272 Mn\n0.250000 0.139114 0.939728 Mn\n0.750001 0.360886 0.439728 Mn\n0.250000 0.639114 0.560272 Mn\n0.250000 0.792634 0.891915 Si\n0.750001 0.207365 0.108085 Si\n0.250000 0.292635 0.608086 Si\n0.750001 0.707365 0.391915 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
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"density": 7.4103747375199704,
"density_atomic": 0.055333569226404464,
"volume": 216.86654534972155,
"volume_molar": 10.88334051859122,
"formula_full": "Tb4 Mn4 Si4",
"formula_reduced": "TbMnSi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.451241413793104,
"spacegroup": 62
},
{
"id": "jvasp-85958",
"created_at": "2022-09-04T14:36:20.024914Z",
"updated_at": "2022-09-04T14:36:20.024943Z",
"structure_string": "Cu2 Bi4 O8\n1.0\n4.997565 0.000000 2.421270\n2.498783 6.249322 1.210633\n-0.225998 -0.000000 6.834654\nCu Bi O\n2 4 8\ndirect\n0.680076 -0.000000 0.000000 Cu\n0.180032 -0.000000 0.000000 Cu\n0.656222 0.500054 0.164250 Bi\n0.820472 0.835750 0.500054 Bi\n0.156277 0.164250 0.499946 Bi\n0.320526 0.499946 0.835750 Bi\n0.763786 0.091567 0.704285 O\n0.355323 0.908497 0.704273 O\n0.559639 0.908433 0.295715 O\n0.468071 0.295715 0.091567 O\n0.059597 0.295727 0.908496 O\n0.968093 0.091503 0.295727 O\n0.855354 0.704285 0.908433 O\n0.263820 0.704273 0.091503 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Bi-Cu-O",
"density": 8.353472435078501,
"density_atomic": 0.06455319297029521,
"volume": 216.8754070219615,
"volume_molar": 9.328958774775318,
"formula_full": "Cu2 Bi4 O8",
"formula_reduced": "Cu(BiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6405704357142854,
"spacegroup": 108
},
{
"id": "jvasp-11093",
"created_at": "2022-09-04T14:38:16.496681Z",
"updated_at": "2022-09-04T14:38:16.496705Z",
"structure_string": "Zn1 Fe4 S8\n1.0\n6.698498 0.052866 0.037381\n3.395031 5.880366 0.000000\n3.395031 1.960122 5.544063\nZn Fe S\n1 4 8\ndirect\n0.500000 0.000000 -0.000000 Zn\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500001 -0.000000 Fe\n0.500000 0.500001 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.261888 0.257896 0.257895 S\n0.261888 0.257896 0.722321 S\n0.261887 0.722322 0.257895 S\n0.728076 0.257309 0.257307 S\n0.271924 0.742693 0.742692 S\n0.738112 0.742106 0.277678 S\n0.738112 0.277679 0.742104 S\n0.738112 0.742106 0.742104 S\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Fe-S-Zn",
"density": 4.175036963777219,
"density_atomic": 0.05993933415290352,
"volume": 216.88595950761436,
"volume_molar": 10.047059823250109,
"formula_full": "Zn1 Fe4 S8",
"formula_reduced": "Zn(FeS2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-16403",
"created_at": "2022-09-04T14:38:33.900038Z",
"updated_at": "2022-09-04T14:38:33.900065Z",
"structure_string": "Nd3 Mg3 Ga3\n1.0\n3.727862 -6.456847 0.000000\n3.727862 6.456847 -0.000000\n-0.000000 -0.000000 4.505506\nNd Mg Ga\n3 3 3\ndirect\n0.579528 -0.000000 0.000000 Nd\n0.420472 0.420472 0.000000 Nd\n-0.000000 0.579528 0.000000 Nd\n0.243518 -0.000000 0.500000 Mg\n0.756482 0.756482 0.500000 Mg\n-0.000000 0.243518 0.500000 Mg\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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],
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"density": 5.47250070699241,
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"volume": 216.8971725631231,
"volume_molar": 14.51317004023486,
"formula_full": "Nd3 Mg3 Ga3",
"formula_reduced": "NdMgGa",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 189
},
{
"id": "jvasp-11055",
"created_at": "2022-09-04T14:37:30.714001Z",
"updated_at": "2022-09-04T14:37:30.714020Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.299833 -0.050897 0.987635\n1.181505 6.327213 0.589526\n0.026418 0.029683 6.463400\nCa Mn Si O\n1 2 4 12\ndirect\n0.250001 0.699137 0.300861 Ca\n0.750001 0.911265 0.088733 Mn\n0.249999 0.099621 0.900379 Mn\n0.251528 0.205591 0.386073 Si\n0.248472 0.613927 0.794407 Si\n0.759678 0.381145 0.205857 Si\n0.740324 0.794141 0.618856 Si\n0.655199 0.952843 0.811383 O\n0.844802 0.188617 0.047155 O\n0.684635 0.624011 0.109981 O\n0.815364 0.890018 0.375989 O\n0.291940 0.381414 0.909368 O\n0.505041 0.660374 0.621395 O\n-0.005040 0.378605 0.339625 O\n0.333337 0.037907 0.198517 O\n0.018516 0.640168 0.650589 O\n0.481485 0.349412 0.359831 O\n0.208061 0.090632 0.618585 O\n0.166667 0.801482 0.962094 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.4778884991384587,
"density_atomic": 0.08759675981423676,
"volume": 216.90300006863959,
"volume_molar": 6.8748441983138795,
"formula_full": "Ca1 Mn2 Si4 O12",
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},
{
"id": "jvasp-119543",
"created_at": "2022-09-04T14:38:35.264377Z",
"updated_at": "2022-09-04T14:38:35.264402Z",
"structure_string": "Li6 Mn4 V2 O12\n1.0\n2.838560 0.000004 -0.000001\n-0.000014 13.206079 3.046011\n0.000003 0.012037 5.789197\nLi Mn V O\n6 4 2 12\ndirect\n1.000001 0.666667 0.166667 Li\n0.500000 0.166666 0.166669 Li\n-0.000000 0.002093 0.489331 Li\n0.500000 0.502093 0.489331 Li\n-0.000000 0.331240 0.844006 Li\n0.500000 0.831241 0.844005 Li\n0.500001 0.507512 -0.004865 Mn\n0.500001 0.825822 0.338200 Mn\n0.000000 0.007511 -0.004865 Mn\n0.000000 0.325822 0.338201 Mn\n0.000000 0.666667 0.666667 V\n0.500000 0.166666 0.666669 V\n-0.000000 0.174265 0.899292 O\n-0.000000 0.507091 0.761529 O\n0.499999 0.007090 0.761529 O\n0.000000 0.826243 0.571807 O\n0.500000 0.326242 0.571808 O\n0.000001 0.829566 0.109296 O\n0.500001 0.329566 0.109297 O\n0.000000 0.503768 0.224040 O\n0.500000 0.003767 0.224040 O\n0.000000 0.159068 0.434046 O\n0.500000 0.659068 0.434044 O\n0.500000 0.674265 0.899291 O\n",
"nsites": 24,
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.250836977716564,
"density_atomic": 0.11064435745309868,
"volume": 216.911196851348,
"volume_molar": 5.442790666078693,
"formula_full": "Li6 Mn4 V2 O12",
"formula_reduced": "Li3Mn2VO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.8066141402298848,
"spacegroup": 12
}
]
}