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{
"id": "jvasp-28864",
"created_at": "2022-09-04T14:37:41.148625Z",
"updated_at": "2022-09-04T14:37:41.148645Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n3.291672 -0.000000 -0.000004\n-1.645836 2.850669 -0.000011\n-0.000052 0.000019 34.584125\nMo W Se S\n1 3 6 2\ndirect\n0.666666 0.333334 0.284763 Mo\n0.333306 0.666617 0.092944 W\n0.333333 0.666667 0.469906 W\n0.666692 0.333380 0.655303 W\n0.333338 0.666677 0.333500 Se\n0.333358 0.666708 0.704283 Se\n0.666629 0.333265 0.043964 Se\n0.666652 0.333306 0.141989 Se\n0.333328 0.666662 0.236017 Se\n0.333362 0.666721 0.606275 Se\n0.666671 0.333347 0.425301 S\n0.666663 0.333321 0.514508 S\n",
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"volume": 324.5190070248319,
"volume_molar": 16.28582616332472,
"formula_full": "Mo1 W3 Se6 S2",
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{
"id": "jvasp-25807",
"created_at": "2022-09-04T14:37:41.146369Z",
"updated_at": "2022-09-04T14:37:41.146394Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n7.646649 -0.010646 0.925681\n0.819106 7.602659 0.925681\n-0.011871 -0.010646 7.702466\nK Si Sn O\n4 6 2 18\ndirect\n0.780183 0.220971 0.992097 K\n0.499867 0.499866 0.499866 K\n0.992098 0.780183 0.220972 K\n0.220973 0.992097 0.780183 K\n0.451908 0.540792 0.020203 Si\n0.106258 0.513404 0.890934 Si\n0.513405 0.890933 0.106258 Si\n0.540792 0.020202 0.451908 Si\n0.020203 0.451908 0.540792 Si\n0.890934 0.106257 0.513404 Si\n0.745230 0.745229 0.745230 Sn\n0.223518 0.223518 0.223518 Sn\n-0.005283 0.109056 0.315904 O\n0.157282 0.494867 0.677590 O\n0.848008 0.596246 0.540382 O\n0.256558 0.621062 0.956056 O\n0.124742 0.448043 0.345140 O\n0.540382 0.848007 0.596247 O\n0.621063 0.956056 0.256557 O\n0.922439 0.920771 0.635073 O\n0.635074 0.922438 0.920772 O\n0.109057 0.315904 -0.005283 O\n0.448043 0.345140 0.124742 O\n0.677590 0.157281 0.494868 O\n0.596248 0.540381 0.848008 O\n0.494868 0.677590 0.157281 O\n0.345140 0.124741 0.448043 O\n0.315904 -0.005283 0.109056 O\n0.920773 0.635072 0.922439 O\n0.956056 0.256557 0.621063 O\n",
"nsites": 30,
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"elements": [
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"Sn",
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],
"chemical_system": "K-O-Si-Sn",
"density": 3.151745883339838,
"density_atomic": 0.06696429591578212,
"volume": 447.9999317506392,
"volume_molar": 8.99306216490914,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.282579666666667,
"spacegroup": 146
},
{
"id": "jvasp-109856",
"created_at": "2022-09-04T14:37:51.214904Z",
"updated_at": "2022-09-04T14:37:51.214923Z",
"structure_string": "K2 Ga1 Ag1 Cl6\n1.0\n6.174859 -0.000000 3.565057\n2.058286 5.821713 3.565057\n-0.000000 -0.000000 7.130113\nK Ga Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.762973 0.237027 0.237027 Cl\n0.237027 0.237027 0.762973 Cl\n0.237028 0.762973 0.762973 Cl\n0.237028 0.762973 0.237027 Cl\n0.762973 0.237027 0.762973 Cl\n0.762974 0.762973 0.237027 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ga",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Ga-K",
"density": 3.035217514672518,
"density_atomic": 0.03901447349614867,
"volume": 256.31513394605093,
"volume_molar": 15.43565815541373,
"formula_full": "K2 Ga1 Ag1 Cl6",
"formula_reduced": "K2GaAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-26404",
"created_at": "2022-09-04T14:37:41.146082Z",
"updated_at": "2022-09-04T14:37:41.146102Z",
"structure_string": "Sr2 Bi2 Br2 O4\n1.0\n0.000000 5.821195 0.000064\n5.724296 0.000000 0.000000\n0.000000 -2.910537 -6.413681\nSr Bi Br O\n2 2 2 4\ndirect\n0.603686 0.750001 0.207356 Sr\n0.396315 0.250000 0.792644 Sr\n0.080608 0.250000 0.161230 Bi\n0.919393 0.750001 0.838770 Bi\n0.254910 0.750001 0.509858 Br\n0.745090 0.250000 0.490142 Br\n0.764853 0.000000 0.999990 O\n0.235148 0.500001 0.000011 O\n0.235148 -0.000000 0.000011 O\n0.764853 0.500000 0.999990 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-Sr",
"density": 6.34797396601904,
"density_atomic": 0.046790811892529885,
"volume": 213.71717214414252,
"volume_molar": 12.870348934811773,
"formula_full": "Sr2 Bi2 Br2 O4",
"formula_reduced": "SrBiBrO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-3750",
"created_at": "2022-09-04T14:37:51.272628Z",
"updated_at": "2022-09-04T14:37:51.272642Z",
"structure_string": "Mn1 H4 Br2 O2\n1.0\n3.865717 -0.008647 -0.344296\n-0.598040 5.751040 -0.806721\n-0.020616 0.042406 5.839366\nMn H Br O\n1 4 2 2\ndirect\n-0.000007 -0.000006 -0.000013 Mn\n0.845399 0.226056 0.613386 H\n0.154585 0.386987 0.774320 H\n0.845412 0.613013 0.225675 H\n0.154599 0.773948 0.386617 H\n0.445106 0.750728 0.750456 Br\n0.554902 0.249274 0.249563 Br\n0.000159 0.759681 0.239818 O\n0.999848 0.240322 0.760180 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-Mn-O",
"density": 3.205977568356813,
"density_atomic": 0.06928941149453459,
"volume": 129.88997605658554,
"volume_molar": 8.69128576806431,
"formula_full": "Mn1 H4 Br2 O2",
"formula_reduced": "MnH4(BrO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.418776939042145,
"spacegroup": 12
},
{
"id": "jvasp-28792",
"created_at": "2022-09-04T14:37:39.971864Z",
"updated_at": "2022-09-04T14:37:39.971892Z",
"structure_string": "Te2 Mo4 Se2 S4\n1.0\n3.312547 0.000004 0.000013\n-1.656270 2.868749 -0.000013\n0.000212 -0.000062 35.388472\nTe Mo Se S\n2 4 2 4\ndirect\n0.666657 0.333315 0.410701 Te\n0.666635 0.333302 0.519051 Te\n0.333390 0.666727 0.101015 Mo\n0.333312 0.666643 0.464904 Mo\n0.666693 0.333354 0.274336 Mo\n0.666602 0.333270 0.662695 Mo\n0.333273 0.666621 0.710076 Se\n0.333273 0.666600 0.615230 Se\n0.333356 0.666688 0.317523 S\n0.666725 0.333389 0.057843 S\n0.666715 0.333387 0.144217 S\n0.333372 0.666702 0.231158 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te",
"density": 4.568144593037584,
"density_atomic": 0.035683260601611144,
"volume": 336.29213804128045,
"volume_molar": 16.87665493138285,
"formula_full": "Te2 Mo4 Se2 S4",
"formula_reduced": "TeMo2SeS2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.235423822222222,
"spacegroup": 156
},
{
"id": "jvasp-26414",
"created_at": "2022-09-04T14:37:41.100664Z",
"updated_at": "2022-09-04T14:37:41.100686Z",
"structure_string": "Ba2 Cu1 Br1 O2\n1.0\n4.208566 -0.013878 9.203932\n1.993377 3.706572 9.203932\n-0.023310 -0.013878 10.120466\nBa Cu Br O\n2 1 1 2\ndirect\n0.747754 0.747751 0.747752 Ba\n0.252251 0.252250 0.252250 Ba\n0.500000 0.499998 0.499998 Cu\n0.000000 0.000000 0.000000 Br\n0.438407 0.438406 0.438406 O\n0.561593 0.561592 0.561592 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Br",
"O"
],
"chemical_system": "Ba-Br-Cu-O",
"density": 4.693809212741187,
"density_atomic": 0.03768043183399074,
"volume": 159.23384388040702,
"volume_molar": 15.982143693394596,
"formula_full": "Ba2 Cu1 Br1 O2",
"formula_reduced": "Ba2CuBrO2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.3406755824999999,
"spacegroup": 166
},
{
"id": "jvasp-59646",
"created_at": "2022-09-04T14:37:51.244201Z",
"updated_at": "2022-09-04T14:37:51.244218Z",
"structure_string": "Ba2 Lu1 Cu3 O7\n1.0\n3.808550 0.000000 0.000000\n-0.000000 3.902495 0.000000\n0.000000 0.000000 11.685844\nBa Lu Cu O\n2 1 3 7\ndirect\n0.500000 0.499999 0.183139 Ba\n0.500000 0.499999 0.816861 Ba\n0.500000 0.499999 0.500000 Lu\n0.000000 0.000000 0.357486 Cu\n0.000000 0.000000 0.642514 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.499999 0.000000 O\n0.000000 0.499999 0.382661 O\n0.000000 0.499999 0.617339 O\n0.500000 0.000000 0.384192 O\n0.500000 0.000000 0.615808 O\n0.000000 0.000000 0.161256 O\n0.000000 0.000000 0.838744 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density": 7.192037841239095,
"density_atomic": 0.07484818112161284,
"volume": 173.68491532048967,
"volume_molar": 8.045807753451303,
"formula_full": "Ba2 Lu1 Cu3 O7",
"formula_reduced": "Ba2LuCu3O7",
"formula_anonymous": "AB2C3D7",
"energy_above_hull": 1.397524887692308,
"spacegroup": 47
},
{
"id": "jvasp-28555",
"created_at": "2022-09-04T14:37:59.665531Z",
"updated_at": "2022-09-04T14:37:59.665552Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.234674 -0.000000 -0.000001\n-1.617338 2.801304 -0.000015\n-0.000007 -0.000180 29.721439\nMo W Se S\n2 1 2 4\ndirect\n0.333310 0.666622 0.115671 Mo\n0.666686 0.333376 0.346963 Mo\n0.333309 0.666621 0.578317 W\n0.666640 0.333283 0.520568 Se\n0.666648 0.333299 0.635923 Se\n0.333355 0.666714 0.399197 S\n0.666641 0.333284 0.063577 S\n0.666647 0.333296 0.167888 S\n0.333349 0.666702 0.294735 S\n",
"nsites": 9,
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],
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"density": 4.081134303507577,
"density_atomic": 0.03341811258530364,
"volume": 269.31503019586904,
"volume_molar": 18.02058911803526,
"formula_full": "Mo2 W1 Se2 S4",
"formula_reduced": "Mo2W(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.894385392592592,
"spacegroup": 156
},
{
"id": "jvasp-26386",
"created_at": "2022-09-04T14:37:41.124770Z",
"updated_at": "2022-09-04T14:37:41.124797Z",
"structure_string": "Ba2 Bi2 I2 O4\n1.0\n0.000000 6.143065 0.000107\n5.928968 0.000000 0.000000\n0.000000 -3.071455 -7.041426\nBa Bi I O\n2 2 2 4\ndirect\n0.397253 0.250000 0.794506 Ba\n0.602747 0.750000 0.205494 Ba\n0.929733 0.750000 0.859464 Bi\n0.070267 0.250000 0.140537 Bi\n0.747224 0.250000 0.494449 I\n0.252776 0.750000 0.505551 I\n0.224018 0.500001 0.000001 O\n0.775982 0.499999 0.999999 O\n0.775982 0.000001 0.999999 O\n0.224018 -0.000001 0.000001 O\n",
"nsites": 10,
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"elements": [
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"I",
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],
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"density": 6.542294207430068,
"density_atomic": 0.038992264973433576,
"volume": 256.46112137402775,
"volume_molar": 15.444449723818396,
"formula_full": "Ba2 Bi2 I2 O4",
"formula_reduced": "BaBiIO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-28674",
"created_at": "2022-09-04T14:37:38.361225Z",
"updated_at": "2022-09-04T14:37:38.361253Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224176 0.000000 -0.000000\n-1.612087 2.792172 -0.000013\n-0.000000 -0.000144 34.130623\nMo W Se S\n2 2 2 6\ndirect\n0.333309 0.666619 0.095931 Mo\n0.333320 0.666639 0.469331 Mo\n0.666681 0.333360 0.280253 W\n0.666690 0.333377 0.657393 W\n0.666638 0.333273 0.419203 Se\n0.666679 0.333355 0.519467 Se\n0.333349 0.666699 0.326147 S\n0.333334 0.666668 0.703204 S\n0.666639 0.333274 0.050347 S\n0.666656 0.333310 0.141568 S\n0.333337 0.666676 0.234368 S\n0.333374 0.666750 0.611538 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.039054953209307575,
"volume": 307.2593618455587,
"volume_molar": 15.419659390514399,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-29431",
"created_at": "2022-09-04T14:37:58.167097Z",
"updated_at": "2022-09-04T14:37:58.167129Z",
"structure_string": "Cd4 Sb4 S8 Cl4\n1.0\n3.955727 0.000000 0.000000\n-0.000000 9.587592 0.000000\n0.000000 0.000000 12.573216\nCd Sb S Cl\n4 4 8 4\ndirect\n0.750001 0.000188 0.269140 Cd\n0.250000 0.499812 0.769140 Cd\n0.250000 -0.000188 0.730860 Cd\n0.750001 0.500188 0.230860 Cd\n0.750001 0.812576 0.969930 Sb\n0.750001 0.312576 0.530070 Sb\n0.250000 0.187424 0.030070 Sb\n0.250000 0.687423 0.469930 Sb\n0.750001 0.741238 0.332996 S\n0.250000 0.258762 0.667004 S\n0.250000 0.946881 0.110406 S\n0.250000 0.758762 0.832996 S\n0.750001 0.053119 0.889594 S\n0.250000 0.446881 0.389594 S\n0.750001 0.241238 0.167004 S\n0.750001 0.553119 0.610406 S\n0.750001 0.426241 0.896070 Cl\n0.250000 0.073759 0.396070 Cl\n0.250000 0.573759 0.103930 Cl\n0.750001 0.926241 0.603931 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"S",
"Cl"
],
"chemical_system": "Cd-Cl-S-Sb",
"density": 4.648933518622831,
"density_atomic": 0.04194186742736233,
"volume": 476.8504891833276,
"volume_molar": 14.358303836684282,
"formula_full": "Cd4 Sb4 S8 Cl4",
"formula_reduced": "CdSbS2Cl",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.6360759835000003,
"spacegroup": 62
}
]
}