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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4174",
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{
"id": "jvasp-90594",
"created_at": "2022-09-04T14:35:51.302593Z",
"updated_at": "2022-09-04T14:35:51.302624Z",
"structure_string": "Mg2 Ga6\n1.0\n5.905688 0.000000 0.000000\n-2.952843 5.114475 -0.000000\n0.000000 0.000000 5.022177\nMg Ga\n2 6\ndirect\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666666 0.250000 Mg\n0.164030 0.835969 0.750000 Ga\n0.671941 0.835969 0.750000 Ga\n0.164030 0.328059 0.750000 Ga\n0.835970 0.164030 0.250000 Ga\n0.835970 0.671940 0.250000 Ga\n0.328059 0.164030 0.250000 Ga\n",
"nsites": 8,
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"formula_full": "Mg2 Ga6",
"formula_reduced": "MgGa3",
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{
"id": "jvasp-11333",
"created_at": "2022-09-04T14:37:13.463053Z",
"updated_at": "2022-09-04T14:37:13.463074Z",
"structure_string": "Mn2 Zn2 F10\n1.0\n5.132387 -0.026581 -0.034404\n-1.847515 5.095459 -0.076398\n-2.164922 -2.305402 6.904179\nMn Zn F\n2 2 10\ndirect\n0.997014 -0.000607 -0.000814 Mn\n0.496996 -0.000619 0.499175 Mn\n0.791300 0.518250 0.259274 Zn\n0.202698 0.480515 0.739084 Zn\n0.885317 0.165092 0.768657 F\n0.108641 0.833665 0.229678 F\n0.338222 0.215685 0.615690 F\n0.001103 0.713256 0.824718 F\n0.595426 0.759211 0.953407 F\n0.260308 0.693648 0.549230 F\n0.398570 0.239585 0.044922 F\n0.733622 0.305113 0.449099 F\n0.992899 0.285520 0.173647 F\n0.655763 0.783082 0.382655 F\n",
"nsites": 14,
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"volume": 178.78370912903537,
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"formula_full": "Mn2 Zn2 F10",
"formula_reduced": "MnZnF5",
"formula_anonymous": "ABC5",
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"spacegroup": 2
},
{
"id": "jvasp-38243",
"created_at": "2022-09-04T14:37:46.246420Z",
"updated_at": "2022-09-04T14:37:46.246444Z",
"structure_string": "Rb3 Mg1\n1.0\n5.171905 0.000000 0.000000\n2.585953 -3.508808 7.038624\n0.000000 -7.017620 0.000000\nRb Mg\n3 1\ndirect\n0.467910 0.064177 0.384565 Rb\n0.250001 0.500000 0.666481 Rb\n0.032089 0.935821 0.948745 Rb\n0.750000 0.500000 0.166878 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 1.824636480332525,
"density_atomic": 0.015657839557620266,
"volume": 255.46308513892666,
"volume_molar": 38.46086644226202,
"formula_full": "Rb3 Mg1",
"formula_reduced": "Rb3Mg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0094074999999999,
"spacegroup": 71
},
{
"id": "jvasp-101114",
"created_at": "2022-09-04T14:36:57.190618Z",
"updated_at": "2022-09-04T14:36:57.190646Z",
"structure_string": "Sr2 Zn5 Si3\n1.0\n4.281824 0.000000 0.000000\n0.000000 4.281824 0.000000\n-0.000000 -0.000000 10.659929\nSr Zn Si\n2 5 3\ndirect\n0.000000 0.000000 0.995942 Sr\n0.500000 0.500000 0.503521 Sr\n-0.000000 0.500000 0.252463 Zn\n0.500000 0.000000 0.748232 Zn\n0.500000 0.000000 0.252463 Zn\n-0.000000 0.500000 0.748232 Zn\n0.500000 0.500000 0.115280 Zn\n0.000000 0.000000 0.614606 Si\n0.000000 0.000000 0.387562 Si\n0.500000 0.500000 0.881700 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Si"
],
"chemical_system": "Si-Sr-Zn",
"density": 4.983516570663403,
"density_atomic": 0.05116677725054205,
"volume": 195.43931702077373,
"volume_molar": 11.769630771373633,
"formula_full": "Sr2 Zn5 Si3",
"formula_reduced": "Sr2Zn5Si3",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.0093900419999999,
"spacegroup": 99
},
{
"id": "jvasp-25181",
"created_at": "2022-09-04T14:38:33.059011Z",
"updated_at": "2022-09-04T14:38:33.059045Z",
"structure_string": "Ti2\n1.0\n2.920565 -0.000000 0.000000\n-1.460282 2.529283 0.000000\n0.000000 0.000000 4.625412\nTi\n2\ndirect\n0.333334 0.666666 0.250000 Ti\n0.666668 0.333333 0.750000 Ti\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.058534952671789146,
"volume": 34.16761966502619,
"volume_molar": 10.288110752846586,
"formula_full": "Ti2",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy_above_hull": 0.0093900000000006,
"spacegroup": 194
},
{
"id": "jvasp-14732",
"created_at": "2022-09-04T14:36:51.555983Z",
"updated_at": "2022-09-04T14:36:51.556006Z",
"structure_string": "Ti2\n1.0\n1.460282 -2.529283 0.000000\n1.460282 2.529283 -0.000000\n-0.000000 0.000000 4.625413\nTi\n2\ndirect\n0.333332 0.666666 0.250000 Ti\n0.666666 0.333332 0.750000 Ti\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Ti",
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"density_atomic": 0.05853496005905436,
"volume": 34.16761535298313,
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"spacegroup": 194
},
{
"id": "jvasp-64530",
"created_at": "2022-09-04T14:35:50.664941Z",
"updated_at": "2022-09-04T14:35:50.664973Z",
"structure_string": "Ba4 In1 Pb1\n1.0\n-0.000000 5.047763 5.047763\n5.047763 -0.000000 5.047763\n5.047763 5.047763 0.000000\nBa In Pb\n4 1 1\ndirect\n0.123656 0.625448 0.625448 Ba\n0.625448 0.625448 0.625448 Ba\n0.625448 0.123656 0.625448 Ba\n0.625448 0.625448 0.123656 Ba\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 6,
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"elements": [
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"In",
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],
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"density": 5.624745894272005,
"density_atomic": 0.02332514686322493,
"volume": 257.233107048932,
"volume_molar": 25.818232979680282,
"formula_full": "Ba4 In1 Pb1",
"formula_reduced": "Ba4InPb",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0093886566666666,
"spacegroup": 216
},
{
"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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"elements": [
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"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.093061624362403,
"density_atomic": 0.023278807307428998,
"volume": 1030.9806547666576,
"volume_molar": 25.86962759934074,
"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0093783333333332,
"spacegroup": 60
},
{
"id": "jvasp-101051",
"created_at": "2022-09-04T14:36:49.697567Z",
"updated_at": "2022-09-04T14:36:49.697591Z",
"structure_string": "Tl3 Cr1 F6\n1.0\n5.526392 -0.000000 3.190664\n1.842131 5.210332 3.190664\n-0.000000 -0.000000 6.381328\nTl Cr F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cr\n0.787113 0.212886 0.212886 F\n0.212886 0.787113 0.787114 F\n0.212886 0.787113 0.212886 F\n0.787113 0.212886 0.787114 F\n0.212886 0.212886 0.787114 F\n0.787113 0.787113 0.212886 F\n",
"nsites": 10,
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"elements": [
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"Cr",
"F"
],
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"density": 7.041163843242409,
"density_atomic": 0.0544229210032567,
"volume": 183.74610946372383,
"volume_molar": 11.06544935292913,
"formula_full": "Tl3 Cr1 F6",
"formula_reduced": "Tl3CrF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0093736895000005,
"spacegroup": 225
},
{
"id": "jvasp-50739",
"created_at": "2022-09-04T14:37:04.291460Z",
"updated_at": "2022-09-04T14:37:04.291479Z",
"structure_string": "Li2 Ag2 F6\n1.0\n-5.391203 -0.000000 0.000000\n-2.695601 -5.211107 -0.003288\n-2.695601 -1.397192 4.454959\nLi Ag F\n2 2 6\ndirect\n0.801298 0.596105 0.801298 Li\n0.301298 0.096105 0.301298 Li\n0.512671 0.461984 0.512672 Ag\n0.012671 0.961985 0.012671 Ag\n0.940059 0.244500 0.591291 F\n0.440059 0.744500 0.724149 F\n0.724148 0.744500 0.091291 F\n0.591291 0.244500 0.224149 F\n0.224149 0.244500 0.940060 F\n0.091291 0.744500 0.440060 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.55793450429488,
"density_atomic": 0.07988305781299987,
"volume": 125.18298965732178,
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"formula_full": "Li2 Ag2 F6",
"formula_reduced": "LiAgF3",
"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-108756",
"created_at": "2022-09-04T14:38:27.864786Z",
"updated_at": "2022-09-04T14:38:27.864802Z",
"structure_string": "Li2 Zn1 Cu3\n1.0\n4.261714 -0.000955 2.492168\n1.429186 4.014926 2.492168\n-0.001354 -0.000955 4.936913\nLi Zn Cu\n2 1 3\ndirect\n0.122359 0.122359 0.122359 Li\n0.877642 0.877640 0.877641 Li\n0.500001 0.499999 0.500000 Zn\n0.500000 -0.000001 0.500000 Cu\n0.000001 0.500000 0.499999 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 6,
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],
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"volume": 84.49991462825855,
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"formula_full": "Li2 Zn1 Cu3",
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},
{
"id": "jvasp-16477",
"created_at": "2022-09-04T14:37:38.691271Z",
"updated_at": "2022-09-04T14:37:38.691292Z",
"structure_string": "Li2 Cd1 Pb1\n1.0\n4.260722 0.000000 2.459930\n1.420240 4.017048 2.459930\n-0.000000 -0.000000 4.919859\nLi Cd Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.749999 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 84.20596867119231,
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}
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}