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{
"id": "jvasp-91865",
"created_at": "2022-09-04T14:35:41.769387Z",
"updated_at": "2022-09-04T14:35:41.769416Z",
"structure_string": "Mg7 Ga1\n1.0\n6.271087 0.000000 0.000000\n-3.135543 5.430920 0.000000\n-0.000000 0.000000 5.116690\nMg Ga\n7 1\ndirect\n0.165604 0.832801 0.250000 Mg\n0.667199 0.334397 0.250000 Mg\n0.667199 0.832801 0.250000 Mg\n0.331428 0.168572 0.750000 Mg\n0.331428 0.662857 0.750000 Mg\n0.837143 0.168572 0.750000 Mg\n0.833334 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Ga\n",
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{
"id": "jvasp-64862",
"created_at": "2022-09-04T14:35:44.503988Z",
"updated_at": "2022-09-04T14:35:44.504018Z",
"structure_string": "Ba4 Tl1 Zn1\n1.0\n0.000000 5.073173 5.073173\n5.073173 -0.000000 5.073173\n5.073173 5.073173 0.000000\nBa Tl Zn\n4 1 1\ndirect\n0.126026 0.624658 0.624658 Ba\n0.624658 0.624658 0.624658 Ba\n0.624658 0.126026 0.624658 Ba\n0.624658 0.624658 0.126026 Ba\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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"volume": 261.1373622164912,
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{
"id": "jvasp-91451",
"created_at": "2022-09-04T14:36:15.366248Z",
"updated_at": "2022-09-04T14:36:15.366271Z",
"structure_string": "Mn2 Cd2 F10\n1.0\n5.157321 0.000178 -1.962779\n-2.165105 5.027115 -0.694730\n-0.023230 0.006829 7.757547\nMn Cd F\n2 2 10\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.705761 0.455741 0.249932 Cd\n0.294240 0.544261 0.750069 Cd\n0.333899 0.083418 0.249670 F\n0.666102 0.916583 0.750331 F\n0.569501 0.735723 0.377390 F\n0.859072 0.191822 0.123437 F\n0.752265 0.677218 0.025436 F\n0.152206 0.726596 0.474392 F\n0.247736 0.322783 0.974565 F\n0.847796 0.273405 0.525609 F\n0.140930 0.808180 0.876564 F\n0.430500 0.264278 0.622611 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cd",
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"chemical_system": "Cd-F-Mn",
"density": 4.335618975114241,
"density_atomic": 0.06966807011282727,
"volume": 200.95288957088997,
"volume_molar": 8.644047050890252,
"formula_full": "Mn2 Cd2 F10",
"formula_reduced": "MnCdF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-3417",
"created_at": "2022-09-04T14:35:48.315456Z",
"updated_at": "2022-09-04T14:35:48.315473Z",
"structure_string": "Ba1 Pb1 F6\n1.0\n5.064004 -0.018796 -0.623061\n-0.702141 5.015127 -0.623061\n-0.016409 -0.018796 5.102164\nBa Pb F\n1 1 6\ndirect\n0.499999 0.499999 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.702118 0.702119 0.067526 F\n0.702118 0.067525 0.702118 F\n0.297881 0.932474 0.297881 F\n0.297880 0.297880 0.932473 F\n0.932473 0.297880 0.297881 F\n0.067526 0.702119 0.702119 F\n",
"nsites": 8,
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"elements": [
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"Pb",
"F"
],
"chemical_system": "Ba-F-Pb",
"density": 5.884363589373538,
"density_atomic": 0.06182790768089078,
"volume": 129.3914075386473,
"volume_molar": 9.74016586665324,
"formula_full": "Ba1 Pb1 F6",
"formula_reduced": "BaPbF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-61470",
"created_at": "2022-09-04T14:35:41.776343Z",
"updated_at": "2022-09-04T14:35:41.776374Z",
"structure_string": "Al2 F6\n1.0\n4.437723 -2.433986 0.035187\n4.437733 2.434001 0.035208\n3.071131 0.000023 4.023355\nAl F\n2 6\ndirect\n0.999947 0.000010 0.000043 Al\n0.499946 0.500012 0.500041 Al\n0.848968 0.250028 0.651019 F\n0.249964 0.650993 0.849061 F\n0.650923 0.849031 0.250057 F\n0.150923 0.749994 0.349066 F\n0.749931 0.349029 0.151023 F\n0.348969 0.150993 0.750026 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"density": 3.2283233462731338,
"density_atomic": 0.09260381252423666,
"volume": 86.38953172588015,
"volume_molar": 6.5031240030467,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
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"spacegroup": 167
},
{
"id": "jvasp-92923",
"created_at": "2022-09-04T14:35:58.747117Z",
"updated_at": "2022-09-04T14:35:58.747153Z",
"structure_string": "Mg6 Cd1 B1\n1.0\n6.751773 -0.410059 0.000000\n-3.731008 5.642178 0.000000\n0.000000 0.000000 4.541465\nMg Cd B\n6 1 1\ndirect\n0.170637 0.877919 0.250000 Mg\n0.622081 0.329363 0.250000 Mg\n0.671378 0.828622 0.250000 Mg\n0.318804 0.680910 0.750001 Mg\n0.819090 0.181196 0.750001 Mg\n0.825436 0.674564 0.750001 Mg\n0.158615 0.341385 0.250000 Cd\n0.413958 0.086042 0.750001 B\n",
"nsites": 8,
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"elements": [
"Mg",
"Cd",
"B"
],
"chemical_system": "B-Cd-Mg",
"density": 2.6904596605594246,
"density_atomic": 0.04817604564348856,
"volume": 166.0576307819335,
"volume_molar": 12.500280335511405,
"formula_full": "Mg6 Cd1 B1",
"formula_reduced": "Mg6CdB",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-61492",
"created_at": "2022-09-04T14:35:51.798487Z",
"updated_at": "2022-09-04T14:35:51.798506Z",
"structure_string": "Ca12 Au4\n1.0\n6.738890 -0.000000 0.000000\n0.000000 7.805322 0.000000\n0.000000 0.000000 9.700044\nCa Au\n12 4\ndirect\n0.862933 0.033388 0.750000 Ca\n0.362933 0.466612 0.250000 Ca\n0.137067 0.966612 0.250000 Ca\n0.637067 0.533388 0.750000 Ca\n0.338220 0.175494 0.937809 Ca\n0.838220 0.324506 0.062190 Ca\n0.661780 0.824506 0.437809 Ca\n0.161780 0.675494 0.562190 Ca\n0.661780 0.824506 0.062190 Ca\n0.161780 0.675494 0.937809 Ca\n0.338220 0.175494 0.562190 Ca\n0.838220 0.324506 0.437809 Ca\n0.047539 0.378441 0.750000 Au\n0.547539 0.121559 0.250000 Au\n0.952461 0.621559 0.250000 Au\n0.452461 0.878440 0.750000 Au\n",
"nsites": 16,
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"elements": [
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"Au"
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"density": 4.129430401008716,
"density_atomic": 0.03135935250115089,
"volume": 510.2146161791064,
"volume_molar": 19.2036514777497,
"formula_full": "Ca12 Au4",
"formula_reduced": "Ca3Au",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-92211",
"created_at": "2022-09-04T14:35:43.757335Z",
"updated_at": "2022-09-04T14:35:43.757357Z",
"structure_string": "Sr2 Cu2 Sn4\n1.0\n4.589911 -0.000000 0.000000\n0.000000 4.513996 -1.055190\n-0.000000 -0.034090 10.036970\nSr Cu Sn\n2 2 4\ndirect\n0.750000 0.392211 0.784422 Sr\n0.250000 0.607790 0.215578 Sr\n0.750000 0.175428 0.350854 Cu\n0.250000 0.824573 0.649146 Cu\n0.250000 0.249607 0.499214 Sn\n0.250000 0.956659 0.913317 Sn\n0.750000 0.750394 0.500786 Sn\n0.750000 0.043341 0.086683 Sn\n",
"nsites": 8,
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"elements": [
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"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Sr",
"density": 6.210736843563874,
"density_atomic": 0.038500544546828816,
"volume": 207.78926880552234,
"volume_molar": 15.641702814554158,
"formula_full": "Sr2 Cu2 Sn4",
"formula_reduced": "SrCuSn2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-90854",
"created_at": "2022-09-04T14:35:43.386296Z",
"updated_at": "2022-09-04T14:35:43.386320Z",
"structure_string": "K1 Cd4 As3\n1.0\n-2.266297 -3.925342 0.000000\n2.266297 -3.925342 0.000000\n-0.000000 -2.616894 12.031292\nK Cd As\n1 4 3\ndirect\n0.500000 0.500000 0.500000 K\n0.089762 0.089762 0.730713 Cd\n0.910237 0.910237 0.269287 Cd\n0.301042 0.301042 0.096873 Cd\n0.698957 0.698957 0.903127 Cd\n0.226460 0.226460 0.320621 As\n0.773540 0.773540 0.679379 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
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"elements": [
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"Cd",
"As"
],
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"density": 5.534913123847254,
"density_atomic": 0.03737260743468236,
"volume": 214.06052585391396,
"volume_molar": 16.113782723148613,
"formula_full": "K1 Cd4 As3",
"formula_reduced": "KCd4As3",
"formula_anonymous": "AB3C4",
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"spacegroup": 166
},
{
"id": "jvasp-3492",
"created_at": "2022-09-04T14:35:42.829074Z",
"updated_at": "2022-09-04T14:35:42.829097Z",
"structure_string": "Rb2 In2 Te4\n1.0\n7.038350 0.024812 -1.902169\n-4.120449 5.706216 -1.902169\n-0.012633 -0.024812 7.290848\nRb In Te\n2 2 4\ndirect\n0.750000 0.750000 -0.000000 Rb\n0.250000 0.250000 -0.000000 Rb\n0.750000 0.250000 0.500000 In\n0.250000 0.750001 0.500000 In\n0.326679 0.173322 0.500000 Te\n0.173322 0.673322 0.846644 Te\n0.826679 0.326679 0.153356 Te\n0.673322 0.826679 0.500000 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.164578853076978,
"density_atomic": 0.02731309808568965,
"volume": 292.8997646074979,
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"formula_full": "Rb2 In2 Te4",
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"formula_anonymous": "ABC2",
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"spacegroup": 140
},
{
"id": "jvasp-69256",
"created_at": "2022-09-04T14:36:03.108578Z",
"updated_at": "2022-09-04T14:36:03.108605Z",
"structure_string": "Ba2 Cd1 Sb1\n1.0\n0.000000 4.208159 4.208159\n4.208159 0.000000 4.208159\n4.208159 4.208159 -0.000000\nBa Cd Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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],
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"density_atomic": 0.02683821165027582,
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"formula_full": "Ba2 Cd1 Sb1",
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{
"id": "jvasp-107467",
"created_at": "2022-09-04T14:36:59.702992Z",
"updated_at": "2022-09-04T14:36:59.703011Z",
"structure_string": "Na2 Hg6\n1.0\n6.692038 0.000000 0.000000\n-3.346019 5.795475 0.000000\n0.000000 -0.000000 5.225918\nNa Hg\n2 6\ndirect\n0.666667 0.333334 0.250000 Na\n0.333334 0.666667 0.750000 Na\n0.832301 0.167700 0.750000 Hg\n0.335399 0.167700 0.750000 Hg\n0.832301 0.664602 0.750000 Hg\n0.167700 0.832301 0.250000 Hg\n0.664601 0.832301 0.250000 Hg\n0.167700 0.335399 0.250000 Hg\n",
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"formula_full": "Na2 Hg6",
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}