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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=935",
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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",
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"density": 5.08462473381012,
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"formula_full": "Sr2 Ca2 Mn4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 26
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{
"id": "jvasp-116647",
"created_at": "2022-09-04T14:38:52.438108Z",
"updated_at": "2022-09-04T14:38:52.438127Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n6.208415 -0.009773 2.135893\n-3.117452 5.308051 2.283173\n-0.122867 -0.009777 6.564403\nSr Ca Mn O\n2 2 4 12\ndirect\n0.500003 0.000003 -0.000003 Sr\n0.000002 0.000003 0.499997 Sr\n0.499989 0.499983 0.499988 Ca\n-0.000008 0.499984 -0.000011 Ca\n0.500017 -0.000014 0.499976 Mn\n0.000018 0.499997 0.499966 Mn\n0.000018 -0.000014 -0.000024 Mn\n0.500019 0.499998 -0.000035 Mn\n0.750005 0.296491 0.453513 O\n0.249990 0.296484 0.953533 O\n0.038849 0.788858 0.250010 O\n0.538840 0.788860 0.750018 O\n-0.038864 0.211150 0.750014 O\n0.250005 0.500006 0.250026 O\n0.749983 -0.000008 0.250019 O\n0.250000 0.000022 0.750005 O\n0.750004 0.703523 0.046481 O\n0.749988 0.500003 0.750011 O\n0.461142 0.211149 0.250009 O\n0.249989 0.703518 0.546501 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 5.088095264620371,
"density_atomic": 0.0918583232420298,
"volume": 217.72659563253376,
"volume_molar": 6.555901030473598,
"formula_full": "Sr2 Ca2 Mn4 O12",
"formula_reduced": "SrCaMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.379195221275862,
"spacegroup": 65
},
{
"id": "jvasp-80392",
"created_at": "2022-09-04T14:36:52.334940Z",
"updated_at": "2022-09-04T14:36:52.334969Z",
"structure_string": "Sr1 Ca1 Mg2\n1.0\n-11.778713 0.000000 -6.800444\n-7.682215 0.321369 -0.294900\n-6.638471 3.273523 -2.102718\nSr Ca Mg\n1 1 2\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.757038 0.000000 -0.000000 Mg\n0.242962 0.000000 -0.000000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-Mg-Sr",
"density": 1.9122854735441244,
"density_atomic": 0.026127123667594603,
"volume": 153.0976027399904,
"volume_molar": 23.0493828429696,
"formula_full": "Sr1 Ca1 Mg2",
"formula_reduced": "SrCaMg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-37602",
"created_at": "2022-09-04T14:38:31.490432Z",
"updated_at": "2022-09-04T14:38:31.490473Z",
"structure_string": "Sr1 Ca1 In2\n1.0\n0.000004 3.941562 3.941558\n3.941553 0.000008 3.941555\n3.941559 3.941563 0.000002\nSr Ca In\n1 1 2\ndirect\n0.750001 0.750000 0.749998 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500001 0.500000 0.499999 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-In-Sr",
"density": 4.844961597144703,
"density_atomic": 0.03266080554873903,
"volume": 122.47095357249793,
"volume_molar": 18.438433035625184,
"formula_full": "Sr1 Ca1 In2",
"formula_reduced": "SrCaIn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"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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],
"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-100874",
"created_at": "2022-09-04T14:36:50.638351Z",
"updated_at": "2022-09-04T14:36:50.638366Z",
"structure_string": "Sr1 Ca1 I4\n1.0\n4.600020 -0.000000 0.000000\n0.000000 6.964293 0.021678\n-0.000000 0.001911 8.008578\nSr Ca I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 -0.000000 0.500000 Ca\n-0.000000 0.254013 0.654974 I\n0.500000 0.263136 0.178863 I\n0.500000 0.736864 0.821137 I\n-0.000000 0.745986 0.345027 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.111941873649531,
"density_atomic": 0.023386186507990073,
"volume": 256.5617099628472,
"volume_molar": 25.75084551704267,
"formula_full": "Sr1 Ca1 I4",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 10
},
{
"id": "jvasp-50024",
"created_at": "2022-09-04T14:37:09.273323Z",
"updated_at": "2022-09-04T14:37:09.273340Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 9.493095 0.047013\n7.323866 0.000000 0.000000\n0.000000 -9.089397 -15.283017\nSr Ca I\n4 4 16\ndirect\n0.252287 0.404935 0.630213 Sr\n0.252287 0.095066 0.130213 Sr\n0.747712 0.904935 0.869787 Sr\n0.747712 0.595066 0.369787 Sr\n0.249508 0.095448 0.871989 Ca\n0.249508 0.404552 0.371989 Ca\n0.750492 0.595448 0.628011 Ca\n0.750492 0.904552 0.128011 Ca\n0.007520 0.251008 0.430488 I\n0.007520 0.248993 0.930488 I\n0.492849 0.736162 0.171703 I\n0.497365 0.737146 0.435281 I\n0.492849 0.763838 0.671704 I\n0.502634 0.237146 0.064719 I\n0.497365 0.762854 0.935282 I\n-0.007520 0.751008 0.069512 I\n0.502634 0.262854 0.564719 I\n0.507151 0.263838 0.828297 I\n0.007454 0.748505 0.815413 I\n-0.007520 0.748993 0.569512 I\n0.992546 0.251495 0.184587 I\n0.992546 0.248505 0.684587 I\n0.507151 0.236162 0.328297 I\n0.007454 0.751496 0.315413 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ca",
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],
"chemical_system": "Ca-I-Sr",
"density": 3.9831120251865584,
"density_atomic": 0.022653481874381733,
"volume": 1059.4397864789612,
"volume_molar": 26.58373133716937,
"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0165866666666665,
"spacegroup": 14
},
{
"id": "jvasp-42668",
"created_at": "2022-09-04T14:36:08.316266Z",
"updated_at": "2022-09-04T14:36:08.316277Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.994232 0.007449\n7.818407 0.000000 0.000000\n0.000000 -4.648660 -16.183599\nSr Ca I\n4 4 16\ndirect\n0.278451 0.054950 0.842525 Sr\n0.278451 0.445050 0.342525 Sr\n0.721549 0.554951 0.657475 Sr\n0.721549 0.945050 0.157475 Sr\n0.198541 0.337393 0.595863 Ca\n0.198541 0.162607 0.095863 Ca\n0.801459 0.837393 0.904137 Ca\n0.801459 0.662607 0.404137 Ca\n0.948181 0.295559 0.419062 I\n0.948181 0.204441 0.919062 I\n0.537062 0.604638 0.233274 I\n0.509861 0.747538 0.480670 I\n0.537062 0.895362 0.733274 I\n0.490139 0.247538 0.019330 I\n0.509861 0.752462 0.980670 I\n0.051819 0.795559 0.080938 I\n0.490139 0.252462 0.519330 I\n0.462938 0.395362 0.766726 I\n0.047723 0.676173 0.819737 I\n0.051819 0.704441 0.580938 I\n0.952276 0.323827 0.180263 I\n0.952277 0.176173 0.680263 I\n0.462938 0.104638 0.266726 I\n0.047723 0.823827 0.319737 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-I-Sr",
"density": 4.172966753961219,
"density_atomic": 0.023733258348120505,
"volume": 1011.2391500554587,
"volume_molar": 25.374268765236394,
"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
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"spacegroup": 14
},
{
"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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],
"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",
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"spacegroup": 65
},
{
"id": "jvasp-49963",
"created_at": "2022-09-04T14:35:45.627759Z",
"updated_at": "2022-09-04T14:35:45.627784Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n7.052338 -0.000000 0.000000\n-0.000000 7.881294 0.000000\n0.000000 0.000000 18.548973\nSr Ca I\n4 4 16\ndirect\n0.000000 0.750000 0.066920 Sr\n0.000000 0.250000 0.933080 Sr\n0.500000 0.250000 0.433080 Sr\n0.500000 0.750000 0.566920 Sr\n0.000000 0.750000 0.314156 Ca\n0.000000 0.250000 0.685844 Ca\n0.500000 0.750000 0.814156 Ca\n0.500000 0.250000 0.185844 Ca\n0.257219 0.086992 0.805094 I\n0.257219 0.586992 0.194906 I\n0.242781 0.086992 0.305094 I\n0.242781 0.586992 0.694906 I\n0.237416 0.088291 0.561356 I\n0.237416 0.588290 0.438644 I\n0.762584 0.411709 0.561356 I\n0.742782 0.413007 0.805094 I\n0.757219 0.913007 0.694906 I\n0.757219 0.413007 0.305094 I\n0.262584 0.088291 0.061356 I\n0.742782 0.913007 0.194906 I\n0.737417 0.911709 0.938644 I\n0.737417 0.411709 0.061356 I\n0.762584 0.911709 0.438644 I\n0.262584 0.588290 0.938644 I\n",
"nsites": 24,
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],
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"density": 4.093061624362403,
"density_atomic": 0.023278807307428998,
"volume": 1030.9806547666576,
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"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
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"spacegroup": 60
},
{
"id": "jvasp-42702",
"created_at": "2022-09-04T14:37:11.851590Z",
"updated_at": "2022-09-04T14:37:11.851614Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.875978 -1.396382\n15.674496 0.000000 0.000000\n0.000000 0.883446 -7.935911\nSr Ca I\n4 4 16\ndirect\n0.396652 0.860432 0.150095 Sr\n0.396652 0.639569 0.650094 Sr\n0.603349 0.360432 0.349905 Sr\n0.603349 0.139568 0.849905 Sr\n0.101429 0.137375 0.357174 Ca\n0.101429 0.362625 0.857174 Ca\n0.898572 0.637375 0.142826 Ca\n0.898572 0.862625 0.642825 Ca\n0.656841 0.716480 0.888118 I\n0.863293 0.216622 0.095756 I\n0.758346 0.028861 0.486580 I\n0.758472 0.967571 -0.013841 I\n0.656841 0.783521 0.388118 I\n0.758346 0.471139 -0.013420 I\n0.241654 0.528861 0.013419 I\n0.136708 0.783378 0.904243 I\n0.241528 0.032430 0.013841 I\n0.241654 0.971139 0.513419 I\n0.758472 0.532430 0.486159 I\n0.343160 0.283521 0.111882 I\n0.241529 0.467571 0.513841 I\n0.136707 0.716622 0.404243 I\n0.343160 0.216479 0.611882 I\n0.863293 0.283378 0.595756 I\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.394013203264634,
"density_atomic": 0.02499043406927206,
"volume": 960.3674723485542,
"volume_molar": 24.097783749201675,
"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"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,
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"elements": [
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],
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"density": 4.210698356586848,
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"volume": 501.0887738947435,
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"formula_full": "Sr2 Ca2 I8",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
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"spacegroup": 88
}
]
}