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{
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"results": [
{
"id": "jvasp-116648",
"created_at": "2022-09-04T14:38:41.518160Z",
"updated_at": "2022-09-04T14:38:41.518188Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n5.361616 -0.000000 0.000000\n0.000000 5.362650 0.000000\n-0.000000 -0.000000 7.577617\nSr Ca Mn O\n2 2 4 12\ndirect\n0.018965 0.247904 0.500000 Sr\n0.518965 0.752096 0.500000 Sr\n0.965078 0.256025 -0.000000 Ca\n0.465078 0.743975 -0.000000 Ca\n0.492623 0.246548 0.755351 Mn\n-0.007377 0.753452 0.244649 Mn\n0.492623 0.246548 0.244649 Mn\n-0.007377 0.753452 0.755351 Mn\n0.017414 0.817989 -0.000000 O\n0.517414 0.182011 -0.000000 O\n0.722132 0.532028 0.788751 O\n0.222132 0.467972 0.211249 O\n0.283067 0.969508 0.269855 O\n0.722132 0.532028 0.211249 O\n0.283067 0.969508 0.730146 O\n0.783068 0.030492 0.269855 O\n0.502904 0.294044 0.500000 O\n0.222132 0.467972 0.788751 O\n0.783068 0.030492 0.730146 O\n0.002903 0.705956 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr",
"density": 5.08462473381012,
"density_atomic": 0.09179566774436133,
"volume": 217.87520578528094,
"volume_molar": 6.5603757867646415,
"formula_full": "Sr2 Ca2 Mn4 O12",
"formula_reduced": "SrCaMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.377509221275861,
"spacegroup": 26
},
{
"id": "jvasp-119555",
"created_at": "2022-09-04T14:38:51.946909Z",
"updated_at": "2022-09-04T14:38:51.946937Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n8.447022 0.001278 2.952513\n-4.387901 7.217930 2.952513\n0.004215 0.007497 7.573591\nSr Ca I\n2 2 8\ndirect\n0.636272 0.363729 0.749999 Sr\n0.363729 0.636272 0.249999 Sr\n0.001515 0.998485 0.249999 Ca\n0.998486 0.001515 0.749999 Ca\n0.640033 0.761124 0.730340 I\n0.941489 0.297644 0.411037 I\n0.297644 0.941489 0.911037 I\n0.238877 0.359968 0.769658 I\n0.761124 0.640032 0.230340 I\n0.702357 0.058511 0.088962 I\n0.058512 0.702357 0.588961 I\n0.359968 0.238877 0.269659 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.572592519669107,
"density_atomic": 0.026006082959317712,
"volume": 461.43050526955744,
"volume_molar": 23.156662114093308,
"formula_full": "Sr2 Ca2 I8",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0097649999999999,
"spacegroup": 15
},
{
"id": "jvasp-42667",
"created_at": "2022-09-04T14:36:02.622331Z",
"updated_at": "2022-09-04T14:36:02.622353Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n-5.322737 5.313168 4.760115\n5.322737 -5.313168 4.760115\n5.322737 5.313168 -4.760115\nSr Ca I\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250705 0.250000 0.000705 Ca\n0.749295 0.750001 0.999295 Ca\n0.748591 0.042493 0.291083 I\n0.693527 0.500775 0.192752 I\n0.808024 0.000775 0.807248 I\n0.748591 0.457508 0.706099 I\n0.251410 0.542493 0.293902 I\n0.306473 0.499226 0.807248 I\n0.191977 0.999226 0.192752 I\n0.251410 0.957508 0.708917 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.918346259269291,
"density_atomic": 0.02228513418669184,
"volume": 538.475555025651,
"volume_molar": 27.02312990152997,
"formula_full": "Sr2 Ca2 I8",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0099599999999999,
"spacegroup": 65
},
{
"id": "jvasp-42671",
"created_at": "2022-09-04T14:36:18.532184Z",
"updated_at": "2022-09-04T14:36:18.532209Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n-0.000004 7.858602 0.000000\n3.929304 -3.929300 8.113796\n7.858602 0.000004 -0.000000\nSr Ca I\n2 2 8\ndirect\n0.625000 0.750000 0.125000 Sr\n0.374999 0.250000 0.875000 Sr\n0.875000 0.250000 0.375000 Ca\n0.125000 0.750000 0.624999 Ca\n0.571199 0.055874 0.212796 I\n0.231331 0.444126 0.071199 I\n0.712796 0.444126 0.484675 I\n0.015325 0.944126 0.268668 I\n0.984674 0.055874 0.731331 I\n0.287204 0.555874 0.515324 I\n0.768669 0.555874 0.928801 I\n0.428801 0.944126 0.787203 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.210698356586848,
"density_atomic": 0.023947852406928333,
"volume": 501.0887738947435,
"volume_molar": 25.14689274708299,
"formula_full": "Sr2 Ca2 I8",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0166149999999999,
"spacegroup": 88
},
{
"id": "jvasp-57518",
"created_at": "2022-09-04T14:37:28.803373Z",
"updated_at": "2022-09-04T14:37:28.803389Z",
"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.290251 0.000000 0.000000\n0.000000 6.432407 0.000000\n0.000000 0.000000 7.315047\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.112407 0.255679 Sr\n0.000000 0.887594 0.755680 Sr\n0.500000 0.482120 0.549420 Ca\n0.500000 0.517880 0.049420 Ca\n0.500000 0.962269 0.076696 C\n0.500000 0.037731 0.576696 C\n0.000000 0.587619 0.338053 C\n0.000000 0.412381 0.838053 C\n0.000000 0.241114 0.924481 O\n0.210757 0.506912 0.795769 O\n0.500000 0.151979 0.134371 O\n0.711475 0.137319 0.551882 O\n0.711475 0.862681 0.051882 O\n0.288524 0.862681 0.051882 O\n0.210757 0.493088 0.295768 O\n0.789242 0.506912 0.795769 O\n0.500000 0.848021 0.634371 O\n0.789242 0.493088 0.295768 O\n0.000000 0.758886 0.424480 O\n0.288524 0.137319 0.551882 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O-Sr",
"density": 3.304957555880137,
"density_atomic": 0.0803457817959685,
"volume": 248.92408229704395,
"volume_molar": 7.495279310733113,
"formula_full": "Sr2 Ca2 C4 O12",
"formula_reduced": "SrCa(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.816367773,
"spacegroup": 26
},
{
"id": "jvasp-87166",
"created_at": "2022-09-04T14:36:00.800669Z",
"updated_at": "2022-09-04T14:36:00.800693Z",
"structure_string": "Sr2 Ca1 W1 O6\n1.0\n5.089674 0.000000 2.938525\n1.696558 4.798591 2.938525\n-0.000000 -0.000000 5.877049\nSr Ca W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 W\n0.232188 0.767812 0.767813 O\n0.232188 0.767812 0.232189 O\n0.767812 0.232188 0.767813 O\n0.232188 0.232188 0.767813 O\n0.767812 0.232188 0.232189 O\n0.767812 0.767812 0.232189 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-Sr-W",
"density": 5.728312827997129,
"density_atomic": 0.06966858454541393,
"volume": 143.53671838246453,
"volume_molar": 8.643983223276809,
"formula_full": "Sr2 Ca1 W1 O6",
"formula_reduced": "Sr2CaWO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.191906404,
"spacegroup": 225
},
{
"id": "jvasp-99260",
"created_at": "2022-09-04T14:37:46.245867Z",
"updated_at": "2022-09-04T14:37:46.245893Z",
"structure_string": "Sr2 Ca1 Tl1 Cu2 O7\n1.0\n3.773558 0.000000 0.000000\n0.000000 3.773558 0.000000\n0.000000 -0.000000 12.204720\nSr Ca Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.210049 Sr\n0.500000 0.500000 0.789951 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.359453 Cu\n0.000000 0.000000 0.640547 Cu\n0.500000 0.000000 0.627646 O\n0.000000 0.500000 0.627646 O\n0.500000 0.000000 0.372354 O\n0.000000 0.500000 0.372354 O\n0.000000 0.000000 0.826991 O\n0.000000 0.000000 0.173009 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Sr-Tl",
"density": 6.294563556965088,
"density_atomic": 0.07480204531113636,
"volume": 173.7920393209434,
"volume_molar": 8.0507701827552,
"formula_full": "Sr2 Ca1 Tl1 Cu2 O7",
"formula_reduced": "Sr2CaTlCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy_above_hull": 1.1606577723076923,
"spacegroup": 123
},
{
"id": "jvasp-110087",
"created_at": "2022-09-04T14:38:27.188774Z",
"updated_at": "2022-09-04T14:38:27.188784Z",
"structure_string": "Sr2 Ca1 Os1 O6\n1.0\n5.063115 -0.000000 2.923191\n1.687705 4.773551 2.923191\n-0.000000 -0.000000 5.846382\nSr Ca Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.749999 Sr\n0.500001 0.500000 0.499999 Ca\n0.000000 0.000000 0.000000 Os\n0.767044 0.232956 0.232956 O\n0.232957 0.767043 0.767043 O\n0.232957 0.767043 0.232956 O\n0.767044 0.232956 0.767043 O\n0.232957 0.232956 0.767043 O\n0.767045 0.767043 0.232955 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ca",
"Os",
"O"
],
"chemical_system": "Ca-O-Os-Sr",
"density": 5.89402448864182,
"density_atomic": 0.07077069373270692,
"volume": 141.30142679919027,
"volume_molar": 8.5093708177356,
"formula_full": "Sr2 Ca1 Os1 O6",
"formula_reduced": "Sr2CaOsO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0122379040000005,
"spacegroup": 225
},
{
"id": "jvasp-101244",
"created_at": "2022-09-04T14:36:40.290856Z",
"updated_at": "2022-09-04T14:36:40.290883Z",
"structure_string": "Sr2 Ca1 N2\n1.0\n3.757541 0.000410 0.000236\n-1.878316 3.254763 -0.000411\n0.000461 -0.000900 9.462532\nSr Ca N\n2 1 2\ndirect\n0.666675 0.333272 0.215091 Sr\n0.333323 0.666727 0.784910 Sr\n-0.000000 -0.000000 0.500000 Ca\n0.666713 0.333230 0.661385 N\n0.333285 0.666769 0.338616 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"N"
],
"chemical_system": "Ca-N-Sr",
"density": 3.491318352989188,
"density_atomic": 0.04320283072167858,
"volume": 115.73315721395703,
"volume_molar": 13.939227266833173,
"formula_full": "Sr2 Ca1 N2",
"formula_reduced": "Sr2CaN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.7140979079999998,
"spacegroup": 164
},
{
"id": "jvasp-11727",
"created_at": "2022-09-04T14:38:10.313927Z",
"updated_at": "2022-09-04T14:38:10.313948Z",
"structure_string": "Sr2 Ca1 Mo1 O6\n1.0\n5.073671 -0.000000 2.929285\n1.691224 4.783503 2.929285\n-0.000000 0.000000 5.858570\nSr Ca Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.749999 Sr\n0.500000 0.500000 0.499999 Ca\n0.000000 0.000000 0.000000 Mo\n0.231501 0.768498 0.768498 O\n0.231501 0.768498 0.231501 O\n0.768498 0.231502 0.768498 O\n0.231502 0.231502 0.768498 O\n0.768498 0.231502 0.231501 O\n0.768498 0.768498 0.231501 O\n",
"nsites": 10,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Ca-Mo-O-Sr",
"density": 4.756143028519706,
"density_atomic": 0.07032990386926816,
"volume": 142.18702784790338,
"volume_molar": 8.562702959461141,
"formula_full": "Sr2 Ca1 Mo1 O6",
"formula_reduced": "Sr2CaMoO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.972631994,
"spacegroup": 225
},
{
"id": "jvasp-49898",
"created_at": "2022-09-04T14:38:16.041387Z",
"updated_at": "2022-09-04T14:38:16.041414Z",
"structure_string": "Sr2 Ca1 I6\n1.0\n8.042309 0.000000 0.000039\n-4.021155 6.964809 -0.000020\n0.000003 0.000000 7.048806\nSr Ca I\n2 1 6\ndirect\n0.333317 0.666668 0.500001 Sr\n0.666649 0.333332 0.500001 Sr\n-0.000012 -0.000000 0.000001 Ca\n0.999984 0.669895 0.761620 I\n0.999984 0.330093 0.238393 I\n0.330089 0.330105 0.761620 I\n0.669892 0.669907 0.238393 I\n0.330095 -0.000000 0.238374 I\n0.669903 -0.000000 0.761598 I\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ca-I-Sr",
"density": 4.107945656868737,
"density_atomic": 0.02279486293029842,
"volume": 394.8258003358029,
"volume_molar": 26.418850503354005,
"formula_full": "Sr2 Ca1 I6",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 162
},
{
"id": "jvasp-68887",
"created_at": "2022-09-04T14:35:52.176838Z",
"updated_at": "2022-09-04T14:35:52.176859Z",
"structure_string": "Sr2 Ca1 Be1\n1.0\n3.783557 0.000000 -0.000000\n-0.000000 3.783557 -0.000000\n0.000000 0.000000 9.950159\nSr Ca Be\n2 1 1\ndirect\n0.000000 0.000000 0.984091 Sr\n0.500000 0.500000 0.326341 Sr\n0.500000 0.500000 0.672308 Ca\n0.000000 0.000000 0.517260 Be\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Be"
],
"chemical_system": "Be-Ca-Sr",
"density": 2.6152079230694243,
"density_atomic": 0.028082088811097018,
"volume": 142.43954667714553,
"volume_molar": 21.444774997009016,
"formula_full": "Sr2 Ca1 Be1",
"formula_reduced": "Sr2CaBe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1222422849999999,
"spacegroup": 99
}
]
}