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{
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"results": [
{
"id": "jvasp-101970",
"created_at": "2022-09-04T14:37:03.550194Z",
"updated_at": "2022-09-04T14:37:03.550214Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n3.960457 0.004963 0.004854\n1.969007 5.897743 1.593839\n-0.011826 0.021973 10.401788\nSn H C Cl\n2 8 4 4\ndirect\n0.987391 0.972480 0.270653 Sn\n0.980478 0.972513 0.770646 Sn\n0.926828 0.743377 0.592761 H\n0.697436 0.201401 0.948589 H\n0.270439 0.743570 0.092719 H\n0.040989 0.201640 0.448533 H\n0.623504 0.150405 0.453914 H\n0.165962 0.150728 0.953876 H\n0.801903 0.794244 0.087432 H\n0.344328 0.794602 0.587377 H\n0.055611 0.874801 0.580355 C\n0.912221 0.070208 0.460938 C\n0.957744 0.070220 0.960942 C\n0.010127 0.874749 0.080365 C\n0.643079 0.670444 0.861298 Cl\n0.341333 0.274573 0.679986 Cl\n0.626510 0.670419 0.361319 Cl\n0.324768 0.274539 0.179989 Cl\n",
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"elements": [
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],
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"density": 2.978282376188953,
"density_atomic": 0.07415874682831407,
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"formula_full": "Sn2 H8 C4 Cl4",
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{
"id": "jvasp-12573",
"created_at": "2022-09-04T14:37:00.636424Z",
"updated_at": "2022-09-04T14:37:00.636438Z",
"structure_string": "Cu2 H8 Cl4 O4\n1.0\n3.777320 0.000000 0.000000\n-0.000000 7.341678 0.000000\n0.000000 0.000000 7.978850\nCu H Cl O\n2 8 4 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.136984 0.085689 0.314076 H\n0.863016 0.914312 0.685924 H\n0.136984 0.414311 0.185924 H\n0.863016 0.585689 0.814076 H\n0.863016 0.914312 0.314076 H\n0.136984 0.414311 0.814076 H\n0.136984 0.085689 0.685924 H\n0.863016 0.585689 0.185924 H\n0.619941 0.747421 0.500000 Cl\n0.380059 0.247421 0.000000 Cl\n0.380059 0.252580 0.500000 Cl\n0.619941 0.752580 0.000000 Cl\n0.000000 0.500000 0.743001 O\n0.000000 0.000000 0.756999 O\n0.000000 0.500000 0.256999 O\n0.000000 0.000000 0.243001 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cl-Cu-H-O",
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"density_atomic": 0.08134916389647567,
"volume": 221.2684081536064,
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"formula_full": "Cu2 H8 Cl4 O4",
"formula_reduced": "CuH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.8654117316666663,
"spacegroup": 53
},
{
"id": "jvasp-27170",
"created_at": "2022-09-04T14:38:04.676690Z",
"updated_at": "2022-09-04T14:38:04.676722Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n3.659156 0.105066 -0.420452\n-0.778825 5.528735 -0.843088\n0.126970 -0.053920 5.644931\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.837174 0.601526 0.229129 H\n0.162825 0.770871 0.398473 H\n0.162826 0.398474 0.770871 H\n0.837175 0.229129 0.601526 H\n0.444996 0.753993 0.753993 Cl\n0.555003 0.246007 0.246006 Cl\n-0.000001 0.753960 0.246039 O\n-0.000000 0.246039 0.753960 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cl-H-Mn-O",
"density": 2.3422387628747305,
"density_atomic": 0.07842343383998335,
"volume": 114.76161600324426,
"volume_molar": 7.679006726851173,
"formula_full": "Mn1 H4 Cl2 O2",
"formula_reduced": "MnH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.4549480418199234,
"spacegroup": 12
},
{
"id": "jvasp-28557",
"created_at": "2022-09-04T14:37:52.128765Z",
"updated_at": "2022-09-04T14:37:52.128793Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.239151 0.000000 0.000000\n-1.619576 2.790218 -0.264640\n0.000000 -1.858489 19.383969\nMo W Se S\n2 1 2 4\ndirect\n0.308928 0.617860 0.016538 Mo\n0.448149 0.896300 0.681561 Mo\n0.576182 0.152365 0.342847 W\n0.723073 0.446147 0.592358 Se\n0.839916 0.679833 0.770735 Se\n0.296702 0.593405 0.424545 S\n0.589021 0.178044 0.935393 S\n0.695802 0.391606 0.097607 S\n0.188821 0.377644 0.261260 S\n",
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"elements": [
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"chemical_system": "Mo-S-Se-W",
"density": 6.331356927314476,
"density_atomic": 0.05184391957718489,
"volume": 173.59798551883907,
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"formula_full": "Mo2 W1 Se2 S4",
"formula_reduced": "Mo2W(SeS2)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-21165",
"created_at": "2022-09-04T14:37:57.510169Z",
"updated_at": "2022-09-04T14:37:57.510189Z",
"structure_string": "Al8 Si4 O16 F8\n1.0\n4.691499 0.000000 0.000000\n-0.000000 8.467216 0.000000\n0.000000 0.000000 8.878159\nAl Si O F\n8 4 16 8\ndirect\n0.096826 0.916951 0.130336 Al\n0.596827 0.083050 0.369665 Al\n0.903174 0.416951 0.869665 Al\n0.403174 0.583050 0.630336 Al\n0.596827 0.416951 0.369665 Al\n0.096826 0.583050 0.130336 Al\n0.403174 0.916951 0.630336 Al\n0.903174 0.083050 0.869665 Al\n0.897695 0.750000 0.439931 Si\n0.397695 0.250000 0.060069 Si\n0.102305 0.250000 0.560069 Si\n0.602305 0.750000 0.939931 Si\n0.295126 0.750000 0.031366 O\n0.795126 0.250000 0.468634 O\n0.704874 0.250000 0.968634 O\n0.204874 0.750000 0.531366 O\n0.789195 0.908063 0.989255 O\n0.289195 0.091938 0.510745 O\n0.210805 0.408063 0.010745 O\n0.710805 0.591938 0.489255 O\n0.289195 0.408063 0.510745 O\n0.041978 0.250000 0.744594 O\n0.958022 0.750000 0.255407 O\n0.210805 0.091938 0.010745 O\n0.710805 0.908063 0.489255 O\n0.789195 0.591938 0.989255 O\n0.458022 0.250000 0.244594 O\n0.541978 0.750000 0.755407 O\n0.096035 0.557673 0.752158 F\n0.096035 0.942328 0.752158 F\n0.596035 0.057672 0.747842 F\n0.596035 0.442328 0.747842 F\n0.403965 0.557673 0.252158 F\n0.903965 0.057672 0.247842 F\n0.403965 0.942328 0.252158 F\n0.903965 0.442328 0.247842 F\n",
"nsites": 36,
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"elements": [
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"O",
"F"
],
"chemical_system": "Al-F-O-Si",
"density": 3.46619641274526,
"density_atomic": 0.10207686306991243,
"volume": 352.67541455837653,
"volume_molar": 5.899613858505268,
"formula_full": "Al8 Si4 O16 F8",
"formula_reduced": "Al2Si(O2F)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 62
},
{
"id": "jvasp-28548",
"created_at": "2022-09-04T14:37:52.579444Z",
"updated_at": "2022-09-04T14:37:52.579470Z",
"structure_string": "Te2 Mo2 W1 S4\n1.0\n3.309115 0.000000 0.000000\n-1.654557 2.853440 -0.264939\n0.000000 -1.994817 19.912164\nTe Mo W S\n2 2 1 4\ndirect\n0.712898 0.425800 0.583408 Te\n0.843458 0.686919 0.778862 Te\n0.340061 0.680123 0.024133 Mo\n0.444850 0.889704 0.681150 Mo\n0.548384 0.096769 0.335649 W\n0.267350 0.534703 0.413963 S\n0.621395 0.242792 0.946284 S\n0.725328 0.450657 0.101898 S\n0.162864 0.325728 0.257491 S\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mo-S-Te-W",
"density": 6.767891177068791,
"density_atomic": 0.04831722911256836,
"volume": 186.2689596506457,
"volume_molar": 12.46375438038832,
"formula_full": "Te2 Mo2 W1 S4",
"formula_reduced": "Te2Mo2WS4",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.785304148148147,
"spacegroup": 160
},
{
"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",
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"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",
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"spacegroup": 156
},
{
"id": "jvasp-28544",
"created_at": "2022-09-04T14:37:46.293192Z",
"updated_at": "2022-09-04T14:37:46.293203Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.237720 0.000000 0.000000\n-1.618860 2.800890 0.129706\n0.000000 0.998564 19.161039\nMo W Se S\n1 2 2 4\ndirect\n0.445967 0.891931 0.009167 Mo\n0.220304 0.440605 0.685165 W\n0.667040 0.334078 0.346629 W\n0.303488 0.606978 0.436522 Se\n0.363908 0.727818 0.256740 Se\n0.806611 0.613220 0.927914 S\n0.581127 0.162253 0.603425 S\n0.751969 0.503937 0.090473 S\n0.526186 0.052370 0.766805 S\n",
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"density_atomic": 0.05192033504038507,
"volume": 173.3424869658401,
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"formula_full": "Mo1 W2 Se2 S4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-28545",
"created_at": "2022-09-04T14:37:46.566065Z",
"updated_at": "2022-09-04T14:37:46.566089Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.237703 0.000000 0.000000\n-1.618852 2.800653 -0.134836\n0.000000 -0.960429 19.168473\nMo W Se S\n1 2 2 4\ndirect\n0.222948 0.445895 0.017132 Mo\n0.445002 0.890004 0.681176 W\n0.665350 0.330701 0.342625 W\n0.748186 0.496371 0.591310 Se\n0.808484 0.616966 0.771018 Se\n0.359440 0.718880 0.424324 S\n0.529022 0.058045 0.935901 S\n0.583562 0.167125 0.098403 S\n0.304603 0.609205 0.260950 S\n",
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"volume": 173.39434562655313,
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"formula_full": "Mo1 W2 Se2 S4",
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},
{
"id": "jvasp-28503",
"created_at": "2022-09-04T14:37:44.695217Z",
"updated_at": "2022-09-04T14:37:44.695241Z",
"structure_string": "Mo2 W1 Se4 S2\n1.0\n3.278249 0.000000 0.000000\n-1.639124 2.839041 0.000000\n-0.000000 0.000000 27.252913\nMo W Se S\n2 1 4 2\ndirect\n0.333324 0.666647 0.111610 Mo\n0.333324 0.666647 0.582355 Mo\n0.666668 0.333335 0.346982 W\n0.666658 0.333315 0.049636 Se\n0.666660 0.333318 0.520322 Se\n0.666660 0.333318 0.173643 Se\n0.666658 0.333315 0.644328 Se\n0.333327 0.666653 0.403744 S\n0.333327 0.666653 0.290221 S\n",
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"formula_full": "Mo2 W1 Se4 S2",
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},
{
"id": "jvasp-54805",
"created_at": "2022-09-04T14:37:44.444719Z",
"updated_at": "2022-09-04T14:37:44.444734Z",
"structure_string": "K4 Ag4 Sn2 Se8\n1.0\n0.000000 7.601103 0.002158\n5.874617 0.000000 0.000000\n0.000000 -4.985982 -11.304804\nK Ag Sn Se\n4 4 2 8\ndirect\n0.000000 0.523754 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.476246 0.250000 K\n0.000000 0.000000 0.500000 K\n0.499217 0.750637 0.967728 Ag\n0.499217 0.249363 0.467728 Ag\n0.500783 0.249363 0.032271 Ag\n0.500783 0.750637 0.532271 Ag\n0.500000 0.749526 0.250000 Sn\n0.500000 0.250475 0.750000 Sn\n0.740394 0.028565 0.690981 Se\n0.260268 0.524224 0.072577 Se\n0.739731 0.475777 0.927422 Se\n0.739731 0.524224 0.427423 Se\n0.259606 0.028565 0.809018 Se\n0.260268 0.475777 0.572577 Se\n0.740394 0.971436 0.190981 Se\n0.259606 0.971436 0.309019 Se\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ag-K-Se-Sn",
"density": 4.793289795583384,
"density_atomic": 0.03566216270826522,
"volume": 504.7366349385266,
"volume_molar": 16.88663923515856,
"formula_full": "K4 Ag4 Sn2 Se8",
"formula_reduced": "K2Ag2SnSe4",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 13
},
{
"id": "jvasp-24028",
"created_at": "2022-09-04T14:37:39.464379Z",
"updated_at": "2022-09-04T14:37:39.464388Z",
"structure_string": "Mg1 H4 Cl2 O2\n1.0\n3.644886 0.002425 -0.355693\n-0.653528 5.491883 -0.811048\n-0.025234 -0.017816 5.589698\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.836088 0.223338 0.605665 H\n0.163915 0.394335 0.776662 H\n0.163914 0.776661 0.394336 H\n0.836087 0.605665 0.223338 H\n0.439374 0.756152 0.756153 Cl\n0.560628 0.243848 0.243848 Cl\n0.000001 0.239617 0.760383 O\n-0.000000 0.760382 0.239617 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cl-H-Mg-O",
"density": 1.949415085850192,
"density_atomic": 0.0805056481014313,
"volume": 111.79339850367579,
"volume_molar": 7.480395353643433,
"formula_full": "Mg1 H4 Cl2 O2",
"formula_reduced": "MgH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.747383798333333,
"spacegroup": 12
}
]
}