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{
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"results": [
{
"id": "jvasp-117703",
"created_at": "2022-09-04T14:38:51.546685Z",
"updated_at": "2022-09-04T14:38:51.546700Z",
"structure_string": "Be2 S1\n1.0\n3.250299 -0.604954 -0.013767\n2.612582 -3.755089 -0.586258\n0.618913 0.159771 -4.263215\nBe S\n2 1\ndirect\n0.439741 0.346753 0.337151 Be\n0.467431 0.008477 0.760733 Be\n0.040053 0.886368 0.047938 S\n",
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"volume": 45.7814598159943,
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{
"id": "jvasp-93170",
"created_at": "2022-09-04T14:36:07.307451Z",
"updated_at": "2022-09-04T14:36:07.307478Z",
"structure_string": "Li1 Mg6 Si1\n1.0\n6.187113 0.027893 0.000000\n-3.069400 5.372144 0.000000\n0.000000 0.000000 4.961162\nLi Mg Si\n1 6 1\ndirect\n0.169226 0.330773 0.250000 Li\n0.169273 0.843336 0.250000 Mg\n0.656663 0.330726 0.250000 Mg\n0.663989 0.836010 0.250000 Mg\n0.333828 0.657444 0.750000 Mg\n0.842555 0.166171 0.750000 Mg\n0.834132 0.665866 0.750000 Mg\n0.330329 0.169670 0.750000 Si\n",
"nsites": 8,
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"elements": [
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"Mg",
"Si"
],
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"density": 1.816548082578697,
"density_atomic": 0.04838978197356458,
"volume": 165.32415881456984,
"volume_molar": 12.44506694262418,
"formula_full": "Li1 Mg6 Si1",
"formula_reduced": "LiMg6Si",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-35169",
"created_at": "2022-09-04T14:37:34.390933Z",
"updated_at": "2022-09-04T14:37:34.390963Z",
"structure_string": "Li8 P1 O3\n1.0\n4.973350 -0.000000 0.000000\n0.000000 4.973350 0.000000\n0.000000 0.000000 4.973350\nLi P O\n8 1 3\ndirect\n0.266892 0.266892 0.266892 Li\n0.733108 0.733108 0.266892 Li\n0.733108 0.266892 0.733108 Li\n0.266892 0.733108 0.733108 Li\n0.266892 0.266892 0.733108 Li\n0.733108 0.733108 0.733108 Li\n0.733108 0.266892 0.266892 Li\n0.266892 0.733108 0.266892 Li\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"P",
"O"
],
"chemical_system": "Li-O-P",
"density": 1.8156167790478257,
"density_atomic": 0.0975515500599682,
"volume": 123.01188441007037,
"volume_molar": 6.173290692252444,
"formula_full": "Li8 P1 O3",
"formula_reduced": "Li8PO3",
"formula_anonymous": "AB3C8",
"energy_above_hull": 1.4821805,
"spacegroup": 221
},
{
"id": "jvasp-70106",
"created_at": "2022-09-04T14:36:21.813895Z",
"updated_at": "2022-09-04T14:36:21.813917Z",
"structure_string": "Na1 Be2 Cl1\n1.0\n-2.047359 2.047359 4.171214\n2.047359 -2.047359 4.171214\n2.047359 2.047359 -4.171214\nNa Be Cl\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.499999 0.499999 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Be-Cl-Na",
"density": 1.8155718469550282,
"density_atomic": 0.05719387536602986,
"volume": 69.93755842563151,
"volume_molar": 10.529345531246923,
"formula_full": "Na1 Be2 Cl1",
"formula_reduced": "NaBe2Cl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.899366316875,
"spacegroup": 119
},
{
"id": "jvasp-85660",
"created_at": "2022-09-04T14:36:17.852200Z",
"updated_at": "2022-09-04T14:36:17.852228Z",
"structure_string": "K6 Mn2 H10\n1.0\n-3.745877 3.745877 5.781419\n3.745877 -3.745877 5.781419\n3.745877 3.745877 -5.781419\nK Mn H\n6 2 10\ndirect\n0.181641 0.681642 0.863282 K\n0.818359 0.318359 0.136719 K\n0.681641 0.818359 0.500000 K\n0.318359 0.181641 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.287077 0.526091 0.500000 H\n0.026090 0.787078 0.500000 H\n0.787078 0.287077 0.760988 H\n0.526091 0.026090 0.239013 H\n0.473910 0.973910 0.760988 H\n0.973910 0.212923 0.500000 H\n0.212923 0.712923 0.239013 H\n0.500000 0.500000 0.000000 H\n0.712923 0.473910 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Mn",
"H"
],
"chemical_system": "H-K-Mn",
"density": 1.8143428416974745,
"density_atomic": 0.055471644737059185,
"volume": 324.4901081502395,
"volume_molar": 10.856250591713144,
"formula_full": "K6 Mn2 H10",
"formula_reduced": "K3MnH5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.865443471264368,
"spacegroup": 140
},
{
"id": "jvasp-118687",
"created_at": "2022-09-04T14:38:46.390931Z",
"updated_at": "2022-09-04T14:38:46.390957Z",
"structure_string": "Mg2 Cl1\n1.0\n5.268076 -0.000000 -0.000000\n-2.634038 4.562288 0.000000\n-0.000000 0.000000 3.201274\nMg Cl\n2 1\ndirect\n0.333334 0.666667 0.000000 Mg\n0.666667 0.333334 0.000000 Mg\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.8142469683375242,
"density_atomic": 0.03899093758433855,
"volume": 76.94095566465698,
"volume_molar": 15.44497550738279,
"formula_full": "Mg2 Cl1",
"formula_reduced": "Mg2Cl",
"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "jvasp-93207",
"created_at": "2022-09-04T14:36:19.956876Z",
"updated_at": "2022-09-04T14:36:19.956885Z",
"structure_string": "Li1 Mg6 C1\n1.0\n6.552425 1.162805 0.000000\n-2.269194 6.255968 0.000000\n0.000000 0.000000 3.457553\nLi Mg C\n1 6 1\ndirect\n0.150510 0.349490 0.250000 Li\n0.213730 0.964166 0.250000 Mg\n0.535834 0.286271 0.250000 Mg\n0.656678 0.843323 0.250000 Mg\n0.362574 0.586278 0.749999 Mg\n0.913723 0.137426 0.749999 Mg\n0.894425 0.605576 0.749999 Mg\n0.272532 0.227468 0.749999 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Mg",
"C"
],
"chemical_system": "C-Li-Mg",
"density": 1.813844794407591,
"density_atomic": 0.053031270693241345,
"volume": 150.85439016303965,
"volume_molar": 11.3558296478223,
"formula_full": "Li1 Mg6 C1",
"formula_reduced": "LiMg6C",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.2608330374999999,
"spacegroup": 38
},
{
"id": "jvasp-13364",
"created_at": "2022-09-04T14:37:02.468151Z",
"updated_at": "2022-09-04T14:37:02.468173Z",
"structure_string": "Li10 N2 Cl4\n1.0\n0.000000 6.668032 0.006944\n3.614993 0.000000 0.000000\n0.000000 -0.787419 -9.086897\nLi N Cl\n10 2 4\ndirect\n0.974224 0.500000 0.767889 Li\n0.542745 0.000000 0.754871 Li\n0.457255 0.000000 0.245130 Li\n0.871659 0.000000 0.063630 Li\n0.173812 0.000000 0.391073 Li\n0.826188 0.000000 0.608928 Li\n0.025775 0.500000 0.232112 Li\n0.279811 0.500000 0.101055 Li\n0.128341 0.000000 0.936371 Li\n0.720189 0.500000 0.898946 Li\n0.839149 0.000000 0.833071 N\n0.160851 0.000000 0.166930 N\n0.336752 0.500000 0.839218 Cl\n0.500000 0.000000 0.500000 Cl\n-0.000000 0.500000 0.500000 Cl\n0.663248 0.500000 0.160783 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"N",
"Cl"
],
"chemical_system": "Cl-Li-N",
"density": 1.8138150125098484,
"density_atomic": 0.07305306369682907,
"volume": 219.0188773793274,
"volume_molar": 8.243515679221808,
"formula_full": "Li10 N2 Cl4",
"formula_reduced": "Li5NCl2",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.1327639231250002,
"spacegroup": 10
},
{
"id": "jvasp-115651",
"created_at": "2022-09-04T14:38:47.576948Z",
"updated_at": "2022-09-04T14:38:47.576972Z",
"structure_string": "Be1 Sb1 Se1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nBe Sb Se\n1 1 1\ndirect\n0.275145 0.006591 0.000000 Be\n0.066860 0.364970 0.000000 Sb\n-0.054755 -0.077455 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"Sb",
"Se"
],
"chemical_system": "Be-Sb-Se",
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"density_atomic": 0.015621142021024966,
"volume": 192.04741855379137,
"volume_molar": 38.55121957085225,
"formula_full": "Be1 Sb1 Se1",
"formula_reduced": "BeSbSe",
"formula_anonymous": "ABC",
"energy_above_hull": 1.7988618555555551,
"spacegroup": 6
},
{
"id": "jvasp-85753",
"created_at": "2022-09-04T14:35:51.723903Z",
"updated_at": "2022-09-04T14:35:51.723930Z",
"structure_string": "Na3 Li3 C3 O9\n1.0\n7.910079 -0.000000 -0.000000\n-3.955039 6.850329 0.000000\n0.000000 0.000000 4.560892\nNa Li C O\n3 3 3 9\ndirect\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.493998 0.506002 0.500000 Li\n0.012006 0.506002 0.500000 Li\n0.493998 0.987994 0.500000 Li\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.500000 C\n0.333333 0.666667 0.500000 C\n0.644050 0.822025 0.000000 O\n0.488264 0.511736 0.000000 O\n0.177975 0.355950 0.000000 O\n0.905242 0.810483 0.000000 O\n0.023471 0.511736 0.000000 O\n0.905242 0.094759 0.000000 O\n0.488264 0.976529 0.000000 O\n0.177975 0.822025 0.000000 O\n0.189517 0.094759 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Li",
"C",
"O"
],
"chemical_system": "C-Li-Na-O",
"density": 1.812924003976348,
"density_atomic": 0.07283338017785485,
"volume": 247.1394291469798,
"volume_molar": 8.268380164828661,
"formula_full": "Na3 Li3 C3 O9",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.4927415833333333,
"spacegroup": 187
},
{
"id": "jvasp-120212",
"created_at": "2022-09-04T14:38:51.203740Z",
"updated_at": "2022-09-04T14:38:51.203760Z",
"structure_string": "H2 Cl1\n1.0\n4.919731 0.000000 0.015855\n0.000000 2.951204 0.000000\n-0.032243 0.000000 2.364815\nH Cl\n2 1\ndirect\n-0.086273 0.000000 -0.258794 H\n0.019605 0.000000 0.525456 H\n0.466670 0.000000 0.133340 Cl\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.08737041783188855,
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"formula_full": "H2 Cl1",
"formula_reduced": "H2Cl",
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},
{
"id": "jvasp-103854",
"created_at": "2022-09-04T14:36:59.112503Z",
"updated_at": "2022-09-04T14:36:59.112537Z",
"structure_string": "H6 C10 S2 N2 O4\n1.0\n3.794430 -0.071029 0.057145\n-1.985407 7.350584 -2.106065\n0.349448 -0.117063 9.360560\nH C S N O\n6 10 2 2 4\ndirect\n0.793105 0.860960 0.321854 H\n0.793144 0.361010 0.821765 H\n0.110414 0.062832 0.144576 H\n0.111503 0.562647 0.644452 H\n0.738737 0.024464 0.853435 H\n0.737703 0.524577 0.353402 H\n0.780430 0.369274 0.140255 C\n0.780988 0.869138 0.640254 C\n0.139946 0.568108 0.001148 C\n0.140543 0.067921 0.501125 C\n0.427358 0.757038 0.835903 C\n0.008896 0.487789 0.857176 C\n0.008913 0.987721 0.357220 C\n0.175652 0.598379 0.762436 C\n0.175115 0.098436 0.262502 C\n0.426996 0.257055 0.335906 C\n0.469075 0.275119 0.523962 S\n0.468546 0.775299 0.024038 S\n0.654642 0.895248 0.781225 N\n0.653848 0.395344 0.281194 N\n0.696453 0.729425 0.535167 O\n0.030850 0.031729 0.634748 O\n0.029655 0.532043 0.134758 O\n0.696545 0.229501 0.035198 O\n",
"nsites": 24,
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],
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"volume": 258.74120994343036,
"volume_molar": 6.492399944550206,
"formula_full": "H6 C10 S2 N2 O4",
"formula_reduced": "H3C5SNO2",
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}
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}