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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=918",
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"results": [
{
"id": "jvasp-1723",
"created_at": "2022-09-04T14:36:08.220284Z",
"updated_at": "2022-09-04T14:36:08.220297Z",
"structure_string": "Rb1 Er1 Se2\n1.0\n4.041544 0.002107 7.213391\n1.884687 3.575197 7.213391\n0.003490 0.002107 8.268438\nRb Er Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.499999 0.500001 0.499999 Er\n0.232025 0.232026 0.232025 Se\n0.767973 0.767977 0.767973 Se\n",
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{
"id": "jvasp-104825",
"created_at": "2022-09-04T14:36:56.882670Z",
"updated_at": "2022-09-04T14:36:56.882732Z",
"structure_string": "Li1 Mn1 F4\n1.0\n4.541280 0.020520 0.000000\n-0.200788 4.536886 0.000000\n-0.000000 -0.000000 3.138187\nLi Mn F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500001 0.500000 Mn\n0.695654 0.304346 -0.000000 F\n0.304346 0.695655 -0.000000 F\n0.209473 0.209473 0.500000 F\n0.790527 0.790528 0.500000 F\n",
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"volume": 64.66984284910698,
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"formula_full": "Li1 Mn1 F4",
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{
"id": "jvasp-4204",
"created_at": "2022-09-04T14:38:17.227380Z",
"updated_at": "2022-09-04T14:38:17.227397Z",
"structure_string": "Pd8 Br16\n1.0\n3.963941 0.000000 0.000000\n0.000000 6.642314 0.033801\n0.000000 1.323632 25.079975\nPd Br\n8 16\ndirect\n0.750000 0.624999 0.875000 Pd\n0.250000 0.375000 0.125000 Pd\n0.750000 0.625000 0.375000 Pd\n0.750000 0.125000 0.875000 Pd\n0.250000 0.874999 0.625000 Pd\n0.250000 0.874999 0.125000 Pd\n0.750000 0.125000 0.375000 Pd\n0.250000 0.375000 0.625000 Pd\n0.570052 0.360511 0.941952 Br\n0.070052 0.639488 0.558048 Br\n0.429948 0.639489 0.058048 Br\n0.929948 0.360511 0.441952 Br\n0.570052 0.389488 0.808048 Br\n0.429948 0.139489 0.558048 Br\n0.929948 0.860510 0.941952 Br\n0.929948 0.889488 0.808048 Br\n0.429948 0.110511 0.691952 Br\n0.070052 0.110511 0.191952 Br\n0.570052 0.889488 0.308048 Br\n0.929948 0.389489 0.308048 Br\n0.429948 0.610511 0.191952 Br\n0.070052 0.610511 0.691952 Br\n0.070052 0.139489 0.058048 Br\n0.570052 0.860510 0.441952 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Pd",
"density": 5.3571743804879315,
"density_atomic": 0.036354168088607954,
"volume": 660.1718939490933,
"volume_molar": 16.565200296488467,
"formula_full": "Pd8 Br16",
"formula_reduced": "PdBr2",
"formula_anonymous": "AB2",
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"spacegroup": 15
},
{
"id": "jvasp-119732",
"created_at": "2022-09-04T14:38:50.435128Z",
"updated_at": "2022-09-04T14:38:50.435155Z",
"structure_string": "Li2 Mn2 F8\n1.0\n5.176212 -0.007004 -1.918553\n-2.466885 4.531057 -1.964195\n-0.014521 0.007004 5.520308\nLi Mn F\n2 2 8\ndirect\n0.000062 0.750000 0.250062 Li\n-0.000063 0.249999 0.749937 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.695681 0.945719 0.749962 F\n0.304243 0.554282 0.749962 F\n0.209532 0.000027 0.709560 F\n0.790468 -0.000027 0.290441 F\n0.209532 0.499973 0.209505 F\n0.790467 0.500028 0.790495 F\n0.304318 0.054282 0.250038 F\n0.695756 0.445719 0.250038 F\n",
"nsites": 12,
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"elements": [
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"Mn",
"F"
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"chemical_system": "F-Li-Mn",
"density": 3.5397819350603887,
"density_atomic": 0.09276849559654558,
"volume": 129.3542589306239,
"volume_molar": 6.4915796265475345,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3432030618965517,
"spacegroup": 65
},
{
"id": "jvasp-103706",
"created_at": "2022-09-04T14:36:37.558141Z",
"updated_at": "2022-09-04T14:36:37.558158Z",
"structure_string": "La1 Ga3 Pd1\n1.0\n4.051424 -0.010459 -4.609396\n-0.583632 4.009180 -4.609396\n0.009070 0.010459 6.136814\nLa Ga Pd\n1 3 1\ndirect\n0.000000 0.000000 0.000000 La\n0.618454 0.618454 -0.000001 Ga\n0.381546 0.381546 -0.000001 Ga\n0.749999 0.250000 0.499998 Ga\n0.250000 0.750000 0.499999 Pd\n",
"nsites": 5,
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"elements": [
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"Ga",
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"chemical_system": "Ga-La-Pd",
"density": 7.544521232898714,
"density_atomic": 0.04998319214645876,
"volume": 100.03362701104001,
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"formula_full": "La1 Ga3 Pd1",
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},
{
"id": "jvasp-114177",
"created_at": "2022-09-04T14:38:39.810701Z",
"updated_at": "2022-09-04T14:38:39.810711Z",
"structure_string": "Ca1 Sn1 S1\n1.0\n6.527574 -0.176129 0.000000\n0.109689 4.090649 0.000000\n0.000000 0.000000 3.745169\nCa Sn S\n1 1 1\ndirect\n0.430915 0.093631 0.000000 Ca\n-0.191290 -0.406333 0.000000 Sn\n0.184454 0.593576 0.000000 S\n",
"nsites": 3,
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"elements": [
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"spacegroup": 25
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{
"id": "jvasp-8781",
"created_at": "2022-09-04T14:36:49.643468Z",
"updated_at": "2022-09-04T14:36:49.643491Z",
"structure_string": "Bi1 Te1 Br1\n1.0\n2.163766 -3.747753 -0.000000\n2.163766 3.747753 0.000000\n0.000000 0.000000 6.582104\nBi Te Br\n1 1 1\ndirect\n0.000000 0.000000 0.006630 Bi\n0.666668 0.333334 0.273281 Te\n0.333334 0.666668 0.720088 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 6.47846098878668,
"density_atomic": 0.028102520043577606,
"volume": 106.75199218248056,
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"formula_full": "Bi1 Te1 Br1",
"formula_reduced": "BiTeBr",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-48653",
"created_at": "2022-09-04T14:35:57.175746Z",
"updated_at": "2022-09-04T14:35:57.175759Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.534415 -0.000000 0.000000\n-0.000000 5.017987 0.000000\n0.000000 0.000000 11.206504\nLi Mn F\n4 4 16\ndirect\n0.000000 0.750000 0.058345 Li\n0.000000 0.250000 0.941654 Li\n0.500001 0.750000 0.558345 Li\n0.500001 0.250000 0.441655 Li\n0.000000 0.750000 0.322923 Mn\n0.000000 0.250000 0.677077 Mn\n0.500001 0.750000 0.822923 Mn\n0.500001 0.250000 0.177077 Mn\n0.254488 0.904597 0.935801 F\n0.254488 0.404597 0.064199 F\n0.245512 0.404597 0.564199 F\n0.245512 0.904597 0.435801 F\n0.275434 0.403832 0.302610 F\n0.275434 0.903833 0.697390 F\n0.724568 0.596168 0.697390 F\n0.745513 0.595404 0.935801 F\n0.754489 0.595404 0.435801 F\n0.754489 0.095403 0.564199 F\n0.224567 0.903833 0.197390 F\n0.745513 0.095403 0.064199 F\n0.775434 0.096168 0.802609 F\n0.775434 0.596168 0.197390 F\n0.724568 0.096168 0.302610 F\n0.224567 0.403832 0.802609 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.591420761158479,
"density_atomic": 0.09412181517932655,
"volume": 254.988707498615,
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"formula_full": "Li4 Mn4 F16",
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"formula_anonymous": "ABC4",
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"spacegroup": 60
},
{
"id": "jvasp-93528",
"created_at": "2022-09-04T14:36:06.786615Z",
"updated_at": "2022-09-04T14:36:06.786641Z",
"structure_string": "Mg2 Cd4\n1.0\n3.280850 0.000000 0.000000\n-1.640424 2.841299 0.000000\n0.000000 0.000000 14.238652\nMg Cd\n2 4\ndirect\n0.333334 0.666667 0.165266 Mg\n0.333334 0.666667 0.834734 Mg\n0.333334 0.666667 0.500000 Cd\n0.000000 0.000000 0.330017 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.669982 Cd\n",
"nsites": 6,
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"elements": [
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],
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"formula_full": "Mg2 Cd4",
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"spacegroup": 187
},
{
"id": "jvasp-64260",
"created_at": "2022-09-04T14:37:51.404046Z",
"updated_at": "2022-09-04T14:37:51.404072Z",
"structure_string": "Ba4 Li1 Pd1\n1.0\n0.000000 5.032318 5.032318\n5.032318 -0.000000 5.032318\n5.032318 5.032318 -0.000000\nBa Li Pd\n4 1 1\ndirect\n0.120993 0.626336 0.626336 Ba\n0.626336 0.626336 0.626336 Ba\n0.626336 0.120993 0.626336 Ba\n0.626336 0.626336 0.120993 Ba\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Ba4 Li1 Pd1",
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},
{
"id": "jvasp-44027",
"created_at": "2022-09-04T14:36:17.933096Z",
"updated_at": "2022-09-04T14:36:17.933115Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 5.762892 0.100605\n4.624870 0.000000 0.000000\n0.000000 -0.173358 -9.955233\nLi Mn F\n4 4 16\ndirect\n0.500008 0.249996 0.000002 Li\n0.499996 0.249997 0.500003 Li\n0.000009 0.750004 0.000002 Li\n-0.000004 0.750003 0.500002 Li\n0.208394 0.249351 0.749337 Mn\n0.791609 0.250649 0.250671 Mn\n0.708394 0.750649 0.749337 Mn\n0.291609 0.749351 0.250670 Mn\n0.448844 0.481056 0.829344 F\n0.510764 0.495399 0.331235 F\n0.010764 0.504601 0.331235 F\n0.948844 0.518944 0.829344 F\n0.279944 0.540926 0.092034 F\n0.726036 0.545176 0.590713 F\n0.273961 0.954829 0.409296 F\n0.551159 0.018942 0.170662 F\n0.051159 0.981058 0.170662 F\n0.989237 -0.004600 0.668774 F\n0.226036 0.454825 0.590713 F\n0.489238 0.004600 0.668773 F\n0.220063 0.040925 0.907971 F\n0.773961 0.045171 0.409296 F\n0.720063 0.959075 0.907972 F\n0.779944 0.459074 0.092034 F\n",
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"formula_full": "Li4 Mn4 F16",
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{
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"created_at": "2022-09-04T14:35:45.848665Z",
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"structure_string": "Er3 Ag3 Ge3\n1.0\n7.114458 -0.000000 0.000000\n-3.557229 6.161302 -0.000000\n0.000000 -0.000000 4.157024\nEr Ag Ge\n3 3 3\ndirect\n0.585459 0.000000 0.000000 Er\n0.414541 0.414541 0.000000 Er\n-0.000000 0.585458 0.000000 Er\n0.746612 0.746612 0.499999 Ag\n0.253388 0.000000 0.499999 Ag\n-0.000000 0.253388 0.499999 Ag\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.499999 Ge\n0.333333 0.666667 0.499999 Ge\n",
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}