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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=831",
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"results": [
{
"id": "jvasp-57891",
"created_at": "2022-09-04T14:37:16.459989Z",
"updated_at": "2022-09-04T14:37:16.460012Z",
"structure_string": "Ca1 Fe4 S8\n1.0\n5.940791 -0.014953 4.531787\n2.234435 5.504591 4.531787\n-0.022266 -0.014953 7.471921\nCa Fe S\n1 4 8\ndirect\n0.499999 0.500001 0.500000 Ca\n0.500000 0.999999 0.500002 Fe\n0.999998 0.500001 0.500002 Fe\n0.499999 0.500000 0.000001 Fe\n0.000000 0.000000 0.000000 Fe\n0.770994 0.263802 0.770995 S\n0.229004 0.229006 0.736200 S\n0.229004 0.736200 0.229005 S\n0.736198 0.229006 0.229006 S\n0.266964 0.266966 0.266965 S\n0.733034 0.733036 0.733036 S\n0.263801 0.770996 0.770996 S\n0.770995 0.770996 0.263802 S\n",
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],
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"formula_full": "Ca1 Fe4 S8",
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{
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"created_at": "2022-09-04T14:37:45.211439Z",
"updated_at": "2022-09-04T14:37:45.211460Z",
"structure_string": "Ca1 Fe4 Sb12\n1.0\n7.518676 -0.000000 -2.658253\n-3.759339 6.511365 -2.658253\n0.000000 0.000000 7.974760\nCa Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500001 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.666338 0.838119 0.504457 Sb\n0.161882 0.495544 0.333663 Sb\n0.495544 0.333662 0.161882 Sb\n0.828220 0.666338 0.161883 Sb\n0.838119 0.171781 0.333663 Sb\n0.161882 0.828220 0.666339 Sb\n0.333662 0.838119 0.171781 Sb\n0.171781 0.333662 0.838119 Sb\n0.838119 0.504457 0.666339 Sb\n0.333662 0.161882 0.495544 Sb\n0.504457 0.666338 0.838119 Sb\n0.666338 0.161882 0.828220 Sb\n",
"nsites": 17,
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"elements": [
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"Fe",
"Sb"
],
"chemical_system": "Ca-Fe-Sb",
"density": 7.335013308363469,
"density_atomic": 0.04354295397424493,
"volume": 390.41907928560084,
"volume_molar": 13.830345004985226,
"formula_full": "Ca1 Fe4 Sb12",
"formula_reduced": "Ca(FeSb3)4",
"formula_anonymous": "AB4C12",
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"spacegroup": 204
},
{
"id": "jvasp-92277",
"created_at": "2022-09-04T14:36:02.602365Z",
"updated_at": "2022-09-04T14:36:02.602383Z",
"structure_string": "Ca1 Fe2 Si2\n1.0\n3.981597 -0.000000 -0.000000\n0.000000 3.981597 -0.000000\n-1.990798 -1.990798 4.869670\nCa Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.637421 0.637421 0.274841 Si\n0.362579 0.362579 0.725159 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"Si"
],
"chemical_system": "Ca-Fe-Si",
"density": 4.472711806703281,
"density_atomic": 0.06476731177939044,
"volume": 77.19943691705059,
"volume_molar": 9.298117514144383,
"formula_full": "Ca1 Fe2 Si2",
"formula_reduced": "Ca(FeSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.608155723999999,
"spacegroup": 139
},
{
"id": "jvasp-101225",
"created_at": "2022-09-04T14:36:38.616438Z",
"updated_at": "2022-09-04T14:36:38.616487Z",
"structure_string": "Ca1 Fe1 Si2 Rh1\n1.0\n3.803844 0.013015 -4.236791\n-0.548530 3.764108 -4.236791\n-0.011217 -0.013015 5.693812\nCa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.749999 0.250000 0.499999 Fe\n0.631630 0.631630 -0.000001 Si\n0.368369 0.368369 -0.000000 Si\n0.249999 0.750001 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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"Fe",
"Si",
"Rh"
],
"chemical_system": "Ca-Fe-Rh-Si",
"density": 5.218153238950491,
"density_atomic": 0.06161669596032422,
"volume": 81.14683726663247,
"volume_molar": 9.773553524969488,
"formula_full": "Ca1 Fe1 Si2 Rh1",
"formula_reduced": "CaFeSi2Rh",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.447325223999999,
"spacegroup": 119
},
{
"id": "jvasp-55320",
"created_at": "2022-09-04T14:36:51.936999Z",
"updated_at": "2022-09-04T14:36:51.937023Z",
"structure_string": "Ca2 Fe2 Si4 O12\n1.0\n5.114136 -0.137438 1.070761\n1.258324 6.546833 0.619812\n-0.183744 0.182021 6.690417\nCa Fe Si O\n2 2 4 12\ndirect\n0.750001 0.303227 0.696772 Ca\n0.250000 0.696772 0.303228 Ca\n0.750000 0.918229 0.081771 Fe\n0.250001 0.081771 0.918230 Fe\n0.268240 0.192788 0.385828 Si\n0.768240 0.385828 0.192788 Si\n0.731761 0.807211 0.614172 Si\n0.231761 0.614171 0.807212 Si\n-0.014338 0.624947 0.672269 O\n0.014339 0.375052 0.327732 O\n0.828933 0.886565 0.382224 O\n0.671067 0.617775 0.113434 O\n0.846388 0.217208 0.027503 O\n0.328934 0.382224 0.886566 O\n0.514339 0.327731 0.375052 O\n0.153613 0.782791 0.972497 O\n0.346388 0.027503 0.217208 O\n0.653613 0.972496 0.782792 O\n0.171068 0.113434 0.617776 O\n0.485662 0.672268 0.624948 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.6435445424745194,
"density_atomic": 0.08844331786999425,
"volume": 226.13353367632206,
"volume_molar": 6.809039851775059,
"formula_full": "Ca2 Fe2 Si4 O12",
"formula_reduced": "CaFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.573399412,
"spacegroup": 15
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{
"id": "jvasp-91738",
"created_at": "2022-09-04T14:36:03.109825Z",
"updated_at": "2022-09-04T14:36:03.109854Z",
"structure_string": "Ca2 Fe2 S2 O2\n1.0\n-1.881971 -3.259671 0.000000\n-1.881971 3.259671 0.000000\n0.000000 0.000000 -11.091922\nCa Fe S O\n2 2 2 2\ndirect\n0.333333 0.666667 0.792387 Ca\n0.666667 0.333333 0.292388 Ca\n0.000000 0.000000 0.056069 Fe\n0.000000 0.000000 0.556069 Fe\n0.666667 0.333333 0.975991 S\n0.333333 0.666667 0.475991 S\n0.000000 0.000000 0.224513 O\n0.000000 0.000000 0.724513 O\n",
"nsites": 8,
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"elements": [
"Ca",
"Fe",
"S",
"O"
],
"chemical_system": "Ca-Fe-O-S",
"density": 3.5138246451325905,
"density_atomic": 0.05878499542670597,
"volume": 136.08914897296407,
"volume_molar": 10.244350137797488,
"formula_full": "Ca2 Fe2 S2 O2",
"formula_reduced": "CaFeSO",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.3823298549999996,
"spacegroup": 186
},
{
"id": "jvasp-8321",
"created_at": "2022-09-04T14:37:05.375580Z",
"updated_at": "2022-09-04T14:37:05.375589Z",
"structure_string": "Ca1 Fe1 W1 O6\n1.0\n4.606404 0.000047 2.659588\n1.535511 4.342945 2.659590\n0.000067 0.000050 5.319060\nCa Fe W O\n1 1 1 6\ndirect\n0.750000 0.750003 0.750002 Ca\n0.499998 0.500001 0.500002 Fe\n0.999997 -0.000000 0.999998 W\n0.254635 0.745373 0.745369 O\n0.254629 0.745371 0.254626 O\n0.745372 0.254634 0.745370 O\n0.254630 0.254628 0.745368 O\n0.745369 0.254628 0.254628 O\n0.745371 0.745374 0.254633 O\n",
"nsites": 9,
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"elements": [
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"Fe",
"W",
"O"
],
"chemical_system": "Ca-Fe-O-W",
"density": 5.863866842440627,
"density_atomic": 0.08457999555500105,
"volume": 106.40813990286203,
"volume_molar": 7.120053294497865,
"formula_full": "Ca1 Fe1 W1 O6",
"formula_reduced": "CaFeWO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 3.100689657777777,
"spacegroup": 216
},
{
"id": "jvasp-114713",
"created_at": "2022-09-04T14:38:41.822063Z",
"updated_at": "2022-09-04T14:38:41.822080Z",
"structure_string": "Ca1 Ga1\n1.0\n3.207613 0.000000 -0.000000\n0.000000 3.207613 0.000000\n0.000000 0.000000 6.057420\nCa Ga\n1 1\ndirect\n0.000000 0.000000 0.750010 Ca\n0.000000 0.000000 0.249990 Ga\n",
"nsites": 2,
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"elements": [
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"density": 2.925524744969586,
"density_atomic": 0.03209064000721,
"volume": 62.32346876069308,
"volume_molar": 18.766035076417825,
"formula_full": "Ca1 Ga1",
"formula_reduced": "CaGa",
"formula_anonymous": "AB",
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"spacegroup": 123
},
{
"id": "jvasp-15694",
"created_at": "2022-09-04T14:36:56.526935Z",
"updated_at": "2022-09-04T14:36:56.526959Z",
"structure_string": "Ca2 Ga2\n1.0\n3.797821 0.000000 -1.391130\n0.000000 4.410162 0.000000\n0.066543 -0.000000 6.061305\nCa Ga\n2 2\ndirect\n0.645568 0.250000 0.291136 Ca\n0.354431 0.750000 0.708863 Ca\n0.929919 0.250000 0.859839 Ga\n0.070080 0.750000 0.140160 Ga\n",
"nsites": 4,
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"elements": [
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"density": 3.577562897674658,
"density_atomic": 0.03924297111136623,
"volume": 101.9290814818415,
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"formula_full": "Ca2 Ga2",
"formula_reduced": "CaGa",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-16464",
"created_at": "2022-09-04T14:37:37.468677Z",
"updated_at": "2022-09-04T14:37:37.468704Z",
"structure_string": "Ca2 Ga4\n1.0\n2.236646 -3.873985 0.000000\n2.236646 3.873985 -0.000000\n-0.000000 0.000000 7.344703\nCa Ga\n2 4\ndirect\n0.000000 0.000000 0.750000 Ca\n0.000000 0.000000 0.250000 Ca\n0.333334 0.666668 0.955714 Ga\n0.666668 0.333334 0.455714 Ga\n0.666668 0.333334 0.044285 Ga\n0.333334 0.666668 0.544285 Ga\n",
"nsites": 6,
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"elements": [
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"density": 4.684272888785682,
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"volume": 127.27978171637965,
"volume_molar": 12.774946023301876,
"formula_full": "Ca2 Ga4",
"formula_reduced": "CaGa2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-19933",
"created_at": "2022-09-04T14:36:33.845671Z",
"updated_at": "2022-09-04T14:36:33.845701Z",
"structure_string": "Ca1 Ga2\n1.0\n2.143891 -3.713328 0.000000\n2.143891 3.713328 -0.000000\n0.000000 -0.000000 4.283956\nCa Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
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"formula_full": "Ca1 Ga2",
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"spacegroup": 191
},
{
"id": "jvasp-90873",
"created_at": "2022-09-04T14:36:09.984147Z",
"updated_at": "2022-09-04T14:36:09.984162Z",
"structure_string": "Ca2 Ga4 Ni2\n1.0\n4.044830 0.000000 -0.000000\n-2.022415 5.148794 -0.000000\n-0.000000 0.000000 6.927487\nCa Ga Ni\n2 4 2\ndirect\n0.441478 0.882956 0.750000 Ca\n0.558521 0.117043 0.250000 Ca\n0.157849 0.315699 0.944601 Ga\n0.842149 0.684300 0.055399 Ga\n0.157849 0.315699 0.555399 Ga\n0.842149 0.684300 0.444601 Ga\n0.282357 0.564715 0.250000 Ni\n0.717642 0.435284 0.750000 Ni\n",
"nsites": 8,
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"formula_full": "Ca2 Ga4 Ni2",
"formula_reduced": "CaGa2Ni",
"formula_anonymous": "ABC2",
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"spacegroup": 63
}
]
}