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{
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"results": [
{
"id": "jvasp-12048",
"created_at": "2022-09-04T14:37:56.728059Z",
"updated_at": "2022-09-04T14:37:56.728075Z",
"structure_string": "Bi4 Br12\n1.0\n7.164619 0.000000 -0.197611\n0.000000 12.416967 0.000000\n-2.188132 0.000000 6.479051\nBi Br\n4 12\ndirect\n0.500341 0.333647 0.000276 Bi\n-0.000341 0.833647 -0.000276 Bi\n0.000341 0.166353 0.000276 Bi\n0.499659 0.666354 -0.000276 Bi\n0.247590 0.168439 0.742949 Br\n0.254405 0.499822 0.736420 Br\n0.253406 0.331328 0.257909 Br\n0.246594 0.831328 0.742091 Br\n0.245595 -0.000178 0.263580 Br\n0.747590 0.331561 0.742949 Br\n0.252410 0.668439 0.257051 Br\n0.754405 0.000178 0.736420 Br\n0.753406 0.168672 0.257909 Br\n0.746594 0.668672 0.742092 Br\n0.745595 0.500178 0.263580 Br\n0.752410 0.831561 0.257051 Br\n",
"nsites": 16,
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"elements": [
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"formula_full": "Bi4 Br12",
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{
"id": "jvasp-108769",
"created_at": "2022-09-04T14:37:56.679455Z",
"updated_at": "2022-09-04T14:37:56.679476Z",
"structure_string": "K5 As4\n1.0\n5.928222 -0.038639 2.245253\n3.693002 4.637569 2.245253\n-0.016019 -0.007657 10.421326\nK As\n5 4\ndirect\n0.396194 0.396194 0.896022 K\n0.609076 0.609076 0.099994 K\n0.749744 0.749744 0.666140 K\n0.255519 0.255519 0.329868 K\n0.502642 0.502642 0.497987 K\n0.102053 0.102052 0.889995 As\n0.903194 0.903194 0.106014 As\n0.047658 0.047657 0.683497 As\n0.957619 0.957620 0.312485 As\n",
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"volume": 288.20238221485755,
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"formula_full": "K5 As4",
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"spacegroup": 12
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{
"id": "jvasp-79557",
"created_at": "2022-09-04T14:37:56.781247Z",
"updated_at": "2022-09-04T14:37:56.781272Z",
"structure_string": "Na1 N3\n1.0\n2.344451 2.900769 -1.945962\n2.344451 -2.900769 -1.945962\n0.538770 0.000000 -6.174097\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 N\n0.933005 0.933005 0.623148 N\n0.066994 0.066994 0.376852 N\n",
"nsites": 4,
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"elements": [
"Na",
"N"
],
"chemical_system": "N-Na",
"density": 1.3858757989023966,
"density_atomic": 0.05135182846657072,
"volume": 77.89401311394278,
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"formula_full": "Na1 N3",
"formula_reduced": "NaN3",
"formula_anonymous": "AB3",
"energy_above_hull": 3.876999687500001,
"spacegroup": 12
},
{
"id": "jvasp-48202",
"created_at": "2022-09-04T14:37:56.995457Z",
"updated_at": "2022-09-04T14:37:56.995488Z",
"structure_string": "Li2 V2 P2 O10\n1.0\n0.000000 5.842740 0.000000\n-7.313700 2.921371 0.117111\n-0.810019 0.000000 4.903661\nLi V P O\n2 2 2 10\ndirect\n0.135994 0.728012 0.052249 Li\n0.864006 0.271988 0.947751 Li\n0.221100 0.000000 0.500000 V\n0.778899 0.000000 0.500000 V\n0.642037 0.715924 0.719522 P\n0.357963 0.284076 0.280478 P\n0.376115 0.805691 0.823898 O\n0.818193 0.805691 0.823898 O\n0.051764 0.896473 0.315779 O\n0.581795 0.836410 0.415294 O\n0.744389 0.511221 0.755517 O\n0.255611 0.488779 0.244483 O\n0.418205 0.163590 0.584705 O\n0.948236 0.103527 0.684221 O\n0.181807 0.194309 0.176102 O\n0.623884 0.194309 0.176102 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.6832717768360763,
"density_atomic": 0.07655897269204726,
"volume": 208.98922017094984,
"volume_molar": 7.86601563245057,
"formula_full": "Li2 V2 P2 O10",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 12
},
{
"id": "jvasp-29973",
"created_at": "2022-09-04T14:37:57.050588Z",
"updated_at": "2022-09-04T14:37:57.050615Z",
"structure_string": "Ni2 P2 S6\n1.0\n5.535548 0.000425 1.821202\n2.767435 5.045386 0.910514\n-0.091852 0.000137 6.539265\nNi P S\n2 2 6\ndirect\n0.332914 0.334172 -0.000000 Ni\n0.667086 0.665828 -0.000001 Ni\n0.060033 0.000002 0.824480 P\n0.939966 0.999999 0.175518 P\n0.082071 0.345950 0.756885 S\n0.571981 0.345946 0.243115 S\n0.263521 0.999999 0.243187 S\n0.736478 0.000002 0.756812 S\n0.428019 0.654054 0.756884 S\n0.917929 0.654051 0.243113 S\n",
"nsites": 10,
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"elements": [
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"S"
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"density": 3.3643569081444338,
"density_atomic": 0.05450445280714483,
"volume": 183.47124840209622,
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"formula_full": "Ni2 P2 S6",
"formula_reduced": "NiPS3",
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"spacegroup": 12
},
{
"id": "jvasp-12744",
"created_at": "2022-09-04T14:37:57.062779Z",
"updated_at": "2022-09-04T14:37:57.062799Z",
"structure_string": "Li2 H6 O4\n1.0\n3.061019 -0.000558 -0.727157\n-1.445877 5.311982 -0.635798\n0.020664 -0.001311 5.541798\nLi H O\n2 6 4\ndirect\n0.499999 0.347682 0.652318 Li\n0.499999 0.652318 0.347681 Li\n0.856293 0.018085 0.753711 H\n0.143705 0.246289 0.981915 H\n0.143705 0.981914 0.246288 H\n0.312632 0.735815 0.735814 H\n0.687366 0.264185 0.264185 H\n0.856293 0.753710 0.018085 H\n0.604505 0.715255 0.715255 O\n0.395493 0.284745 0.284744 O\n-0.000001 0.792499 0.207500 O\n-0.000001 0.207501 0.792499 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"H",
"O"
],
"chemical_system": "H-Li-O",
"density": 1.545377653420933,
"density_atomic": 0.13306499905597477,
"volume": 90.18149088891596,
"volume_molar": 4.525713600664246,
"formula_full": "Li2 H6 O4",
"formula_reduced": "LiH3O2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.2221645000000003,
"spacegroup": 12
},
{
"id": "jvasp-56861",
"created_at": "2022-09-04T14:37:57.282680Z",
"updated_at": "2022-09-04T14:37:57.282695Z",
"structure_string": "Sr2 C1 N2 Cl2\n1.0\n4.242814 0.000000 0.000000\n-2.121407 4.804322 -0.674457\n0.000000 -0.025833 7.264811\nSr C N Cl\n2 1 2 2\ndirect\n0.682537 0.365077 0.270076 Sr\n0.317462 0.634924 0.729923 Sr\n0.000000 0.000000 0.500000 C\n0.114917 0.229833 0.445517 N\n0.885082 0.770167 0.554483 N\n0.371304 0.742608 0.148939 Cl\n0.628695 0.257392 0.851061 Cl\n",
"nsites": 7,
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"elements": [
"Sr",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Sr",
"density": 3.2105525649983444,
"density_atomic": 0.04729382849339063,
"volume": 148.01085517909084,
"volume_molar": 12.733460055663713,
"formula_full": "Sr2 C1 N2 Cl2",
"formula_reduced": "Sr2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.266523893571428,
"spacegroup": 12
},
{
"id": "jvasp-35234",
"created_at": "2022-09-04T14:37:57.548665Z",
"updated_at": "2022-09-04T14:37:57.548694Z",
"structure_string": "K2 Cu1 O2\n1.0\n3.207763 -0.630470 -2.386514\n-0.016013 3.946774 -1.064379\n-1.710766 -0.044564 7.708853\nK Cu O\n2 1 2\ndirect\n-0.023110 0.661916 0.323842 K\n0.023109 0.338084 0.676158 K\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
"K",
"Cu",
"O"
],
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"density": 3.601665602384757,
"density_atomic": 0.0624195995758832,
"volume": 80.1030451007864,
"volume_molar": 9.647836258031282,
"formula_full": "K2 Cu1 O2",
"formula_reduced": "K2CuO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-39322",
"created_at": "2022-09-04T14:37:57.476875Z",
"updated_at": "2022-09-04T14:37:57.476903Z",
"structure_string": "Lu2 Mo2 C3\n1.0\n5.616731 1.666651 0.035570\n-5.616731 1.666651 -0.035570\n-1.876413 0.000000 5.271414\nLu Mo C\n2 2 3\ndirect\n0.615847 0.384150 0.817849 Lu\n0.384150 0.615848 0.182151 Lu\n0.852542 0.147455 0.634716 Mo\n0.147456 0.852542 0.365282 Mo\n0.268923 0.731074 0.747931 C\n0.731075 0.268922 0.252069 C\n0.999998 0.999998 0.500000 C\n",
"nsites": 7,
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"Mo",
"C"
],
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"density": 9.700585887469911,
"density_atomic": 0.07076764138808067,
"volume": 98.91526498124895,
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"formula_full": "Lu2 Mo2 C3",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 5.273943328571429,
"spacegroup": 12
},
{
"id": "jvasp-37937",
"created_at": "2022-09-04T14:37:57.490873Z",
"updated_at": "2022-09-04T14:37:57.490897Z",
"structure_string": "Ba4 Pr2 Ru2 O12\n1.0\n0.000000 6.105699 0.020347\n6.044988 0.000000 0.000000\n0.000000 -6.123193 -8.577819\nBa Pr Ru O\n4 2 2 12\ndirect\n0.749262 0.499967 0.251644 Ba\n0.250738 -0.000033 0.248356 Ba\n0.250738 0.500033 0.748356 Ba\n0.749263 0.000033 0.751644 Ba\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.180144 0.500028 0.227763 O\n0.819856 0.000028 0.272237 O\n0.251964 0.729904 0.025065 O\n0.748036 0.229904 0.474934 O\n0.748036 0.270096 0.974934 O\n0.748114 0.729988 0.974930 O\n0.251886 0.270012 0.025070 O\n0.748114 0.770012 0.474930 O\n0.180144 -0.000028 0.727763 O\n0.251886 0.229988 0.525070 O\n0.251965 0.770096 0.525065 O\n0.819856 0.499973 0.772237 O\n",
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"elements": [
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],
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"density": 6.441731353967306,
"density_atomic": 0.06332229313545558,
"volume": 315.8445313598656,
"volume_molar": 9.510301130626724,
"formula_full": "Ba4 Pr2 Ru2 O12",
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"spacegroup": 12
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{
"id": "jvasp-40102",
"created_at": "2022-09-04T14:37:57.647719Z",
"updated_at": "2022-09-04T14:37:57.647749Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n5.940082 -3.207289 0.300823\n5.940082 3.207289 0.300823\n-1.988339 0.000000 6.499869\nYb Mo Cl O\n2 2 2 8\ndirect\n0.287867 0.287867 0.153931 Yb\n0.712132 0.712132 0.846069 Yb\n0.631990 0.631990 0.259269 Mo\n0.368009 0.368009 0.740731 Mo\n0.978260 0.978260 0.347669 Cl\n0.021739 0.021739 0.652332 Cl\n0.886812 0.457346 0.120590 O\n0.457346 0.886812 0.120590 O\n0.482610 0.482610 0.245710 O\n0.288757 0.288757 0.486089 O\n0.711241 0.711241 0.513912 O\n0.517389 0.517389 0.754289 O\n0.542653 0.113187 0.879408 O\n0.113187 0.542653 0.879408 O\n",
"nsites": 14,
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],
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"density_atomic": 0.0556655419282654,
"volume": 251.50208755788998,
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"formula_full": "Yb2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-4489",
"created_at": "2022-09-04T14:37:58.186371Z",
"updated_at": "2022-09-04T14:37:58.186394Z",
"structure_string": "Cd2 P2 S6\n1.0\n6.193905 -0.000438 -0.943192\n-3.311330 5.234459 -0.943192\n0.003725 0.006764 6.910566\nCd P S\n2 2 6\ndirect\n0.331816 0.668184 0.000000 Cd\n0.668184 0.331816 0.000000 Cd\n0.056093 0.056093 0.172281 P\n0.943905 0.943906 0.827720 P\n0.397684 0.084555 0.261360 S\n0.915443 0.602314 0.738640 S\n0.230924 0.230925 0.744230 S\n0.769074 0.769074 0.255770 S\n0.602314 0.915445 0.738640 S\n0.084555 0.397685 0.261361 S\n",
"nsites": 10,
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],
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"density": 3.55014028153888,
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"volume": 224.12159679238474,
"volume_molar": 13.496918032397055,
"formula_full": "Cd2 P2 S6",
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"formula_anonymous": "ABC3",
"energy_above_hull": 1.35067905,
"spacegroup": 12
}
]
}