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{
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"results": [
{
"id": "jvasp-26635",
"created_at": "2022-09-04T14:37:41.892089Z",
"updated_at": "2022-09-04T14:37:41.892105Z",
"structure_string": "Rb2 Sb2 Br2 F6\n1.0\n4.415251 -0.009793 -0.056299\n-1.799316 7.415549 -0.012300\n-1.485996 -3.543253 8.092635\nRb Sb Br F\n2 2 2 6\ndirect\n0.983132 0.305839 0.648997 Rb\n0.016866 0.694162 0.351003 Rb\n0.305997 0.159447 0.207918 Sb\n0.694002 0.840554 0.792083 Sb\n0.429995 0.761360 0.064769 Br\n0.570003 0.238641 0.935232 Br\n0.597600 0.549680 0.677720 F\n0.695665 0.885740 0.583031 F\n0.304333 0.114261 0.416970 F\n0.402398 0.450321 0.322280 F\n0.211087 0.762997 0.698131 F\n0.788912 0.237004 0.301869 F\n",
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"elements": [
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"Sb",
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],
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"density": 4.334800700713292,
"density_atomic": 0.04551478832005636,
"volume": 263.65057254835415,
"volume_molar": 13.23117382783984,
"formula_full": "Rb2 Sb2 Br2 F6",
"formula_reduced": "RbSbBrF3",
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"spacegroup": 2
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{
"id": "jvasp-29160",
"created_at": "2022-09-04T14:37:55.509979Z",
"updated_at": "2022-09-04T14:37:55.510004Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290984 0.000000 0.000000\n-1.645492 2.850119 0.000059\n0.000000 0.000713 34.445938\nMo W Se S\n2 2 6 2\ndirect\n0.333335 0.666670 0.095120 Mo\n0.666691 0.333383 0.659670 Mo\n0.333348 0.666695 0.467127 W\n0.666621 0.333245 0.281001 W\n0.333343 0.666688 0.708569 Se\n0.666683 0.333366 0.046221 Se\n0.666692 0.333384 0.417902 Se\n0.666664 0.333329 0.144066 Se\n0.666671 0.333343 0.516366 Se\n0.333366 0.666734 0.610711 Se\n0.333280 0.666562 0.325788 S\n0.333298 0.666598 0.236209 S\n",
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"Se",
"S"
],
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"density_atomic": 0.037141074727587604,
"volume": 323.0924276697533,
"volume_molar": 16.214233982644778,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.5918959999999998,
"spacegroup": 156
},
{
"id": "jvasp-28865",
"created_at": "2022-09-04T14:37:41.614744Z",
"updated_at": "2022-09-04T14:37:41.614772Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.470507 0.000000 0.000000\n-1.735254 3.006238 -0.000041\n0.000000 -0.000789 35.729645\nTe Mo W S\n6 2 2 2\ndirect\n0.333313 0.666627 0.717678 Te\n0.666701 0.333399 0.043062 Te\n0.666591 0.333179 0.411320 Te\n0.666656 0.333308 0.147046 Te\n0.666769 0.333534 0.514849 Te\n0.333374 0.666747 0.613738 Te\n0.333279 0.666555 0.463116 Mo\n0.666667 0.333334 0.279053 Mo\n0.333288 0.666575 0.094987 W\n0.666784 0.333567 0.665773 W\n0.333280 0.666559 0.320536 S\n0.333309 0.666619 0.237591 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.188665667106423,
"density_atomic": 0.03219113283197048,
"volume": 372.7734610222307,
"volume_molar": 18.707452115568724,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.3974882,
"spacegroup": 156
},
{
"id": "jvasp-29152",
"created_at": "2022-09-04T14:37:40.985995Z",
"updated_at": "2022-09-04T14:37:40.986014Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386359 -0.000000 0.000000\n-1.693180 2.932680 -0.000012\n0.000000 -0.000151 36.190690\nTe Mo W Se\n2 2 2 6\ndirect\n0.666659 0.333316 0.416801 Te\n0.666666 0.333331 0.521421 Te\n0.333333 0.666665 0.096399 Mo\n0.666698 0.333395 0.660225 Mo\n0.333328 0.666656 0.469110 W\n0.666645 0.333289 0.277185 W\n0.333311 0.666622 0.323115 Se\n0.333380 0.666759 0.705864 Se\n0.666679 0.333357 0.050754 Se\n0.666653 0.333305 0.142097 Se\n0.333304 0.666611 0.231280 Se\n0.333348 0.666697 0.614497 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.953134891992532,
"density_atomic": 0.0333877157935327,
"volume": 359.41362608353205,
"volume_molar": 18.036995394475312,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.447885627777778,
"spacegroup": 156
},
{
"id": "jvasp-112102",
"created_at": "2022-09-04T14:38:44.210540Z",
"updated_at": "2022-09-04T14:38:44.210563Z",
"structure_string": "H2 C2 N2 O6\n1.0\n4.453474 -0.000213 0.002300\n0.000959 4.670905 1.146052\n-0.001197 0.001383 5.519563\nH C N O\n2 2 2 6\ndirect\n0.601462 0.539579 0.286125 H\n0.601460 0.039581 0.786124 H\n0.101439 0.727404 0.259792 C\n0.101437 0.227405 0.759792 C\n0.601463 0.748519 0.174632 N\n0.601461 0.248521 0.674631 N\n0.101528 0.480497 0.242483 O\n0.101526 0.980495 0.742483 O\n0.853911 0.389888 0.769164 O\n0.853913 0.889887 0.269164 O\n0.348848 0.889912 0.269107 O\n0.348846 0.389913 0.769106 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 2.1701944165328313,
"density_atomic": 0.10452092442539948,
"volume": 114.80954714062878,
"volume_molar": 5.761660445606017,
"formula_full": "H2 C2 N2 O6",
"formula_reduced": "HCNO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.817775625,
"spacegroup": 6
},
{
"id": "jvasp-112864",
"created_at": "2022-09-04T14:38:44.011549Z",
"updated_at": "2022-09-04T14:38:44.011561Z",
"structure_string": "Na4 Fe4 B4 O12\n1.0\n4.943602 -0.000216 0.958308\n0.000373 8.950508 0.000832\n0.019209 -0.000926 5.546486\nNa Fe B O\n4 4 4 12\ndirect\n-0.000008 0.335241 0.749958 Na\n0.500003 0.835222 0.750022 Na\n0.499994 0.164755 0.249985 Na\n0.000011 0.664781 0.250038 Na\n0.500010 0.499998 0.499974 Fe\n0.499997 0.499998 0.000021 Fe\n-0.000011 0.000001 0.500027 Fe\n0.000002 0.000002 0.999979 Fe\n0.000001 0.331660 0.249964 B\n0.500001 0.831674 0.250030 B\n0.499991 0.168338 0.749974 B\n0.000005 0.668326 0.750034 B\n0.214759 0.407694 0.314696 O\n0.500012 0.323278 0.749919 O\n-0.000031 0.823270 0.750021 O\n0.000028 0.176718 0.249982 O\n0.499998 0.676732 0.250075 O\n0.285204 0.092321 0.685263 O\n0.785244 0.592294 0.685305 O\n0.714748 0.092327 0.814740 O\n0.214807 0.592336 0.814768 O\n0.785209 0.407657 0.185222 O\n0.285229 0.907676 0.185274 O\n0.714787 0.907693 0.314741 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Na-O",
"density": 3.727767567585427,
"density_atomic": 0.09785742653782414,
"volume": 245.25476347697995,
"volume_molar": 6.153994615495334,
"formula_full": "Na4 Fe4 B4 O12",
"formula_reduced": "NaFeBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.3518129305555555,
"spacegroup": 15
},
{
"id": "jvasp-117276",
"created_at": "2022-09-04T14:38:46.765230Z",
"updated_at": "2022-09-04T14:38:46.765257Z",
"structure_string": "Li4 Al4 Ni4 O12\n1.0\n5.328401 -0.040994 -1.664262\n2.201105 5.095653 -1.922470\n0.083142 -0.024111 8.757941\nLi Al Ni O\n4 4 4 12\ndirect\n0.941552 0.132511 0.376855 Li\n0.441551 0.632512 0.876860 Li\n0.558447 0.367490 0.123142 Li\n0.058447 0.867490 0.623144 Li\n0.627185 0.786450 0.376085 Al\n0.127186 0.286452 0.876085 Al\n0.872813 0.713550 0.123915 Al\n0.372813 0.213549 0.623915 Al\n0.281497 0.463974 0.370296 Ni\n0.218503 0.036029 0.129705 Ni\n0.781495 0.963971 0.870295 Ni\n0.718502 0.536027 0.629704 Ni\n0.860841 0.021190 0.115897 O\n0.942504 0.789643 0.359341 O\n0.442503 0.289643 0.859342 O\n0.557494 0.710357 0.140658 O\n0.057496 0.210357 0.640658 O\n0.327636 0.095749 0.385180 O\n0.827634 0.595749 0.885180 O\n0.172364 0.404253 0.114819 O\n0.672362 0.904252 0.614819 O\n0.639159 0.478810 0.384102 O\n0.139159 0.978810 0.884102 O\n0.360838 0.521192 0.615898 O\n",
"nsites": 24,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 3.9056472344292597,
"density_atomic": 0.1003612765271352,
"volume": 239.13605755613318,
"volume_molar": 6.000462497477065,
"formula_full": "Li4 Al4 Ni4 O12",
"formula_reduced": "LiAlNiO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.6133576166666663,
"spacegroup": 2
},
{
"id": "jvasp-116525",
"created_at": "2022-09-04T14:38:43.515976Z",
"updated_at": "2022-09-04T14:38:43.516004Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n8.180117 -0.085363 0.000000\n-6.977048 4.271114 0.000000\n-0.000000 -0.000000 10.107012\nK Hg Br O\n2 2 6 2\ndirect\n0.758758 0.241243 0.329572 K\n0.241242 0.758757 0.829571 K\n-0.000010 0.000010 0.579827 Hg\n0.000010 -0.000010 0.079827 Hg\n0.844917 0.155084 0.632369 Br\n0.155083 0.844915 0.132369 Br\n0.845001 0.155000 0.026794 Br\n0.154999 0.845000 0.526794 Br\n0.539450 0.460550 0.829571 Br\n0.460550 0.539450 0.329571 Br\n0.346808 0.653192 0.329566 O\n0.653192 0.346808 0.829565 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Br-Hg-K-O",
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"density_atomic": 0.03457203210222983,
"volume": 347.10137849334063,
"volume_molar": 17.419111327307782,
"formula_full": "K2 Hg2 Br6 O2",
"formula_reduced": "KHgBr3O",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-10077",
"created_at": "2022-09-04T14:38:06.665944Z",
"updated_at": "2022-09-04T14:38:06.665963Z",
"structure_string": "Zr2 Tl2 Cu2 S6\n1.0\n3.735856 0.000000 0.000000\n-1.867928 7.048835 0.000000\n0.000000 -0.000000 9.814151\nZr Tl Cu S\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.255911 0.511824 0.250000 Tl\n0.744089 0.488176 0.750000 Tl\n0.460412 0.920825 0.750000 Cu\n0.539588 0.079175 0.250000 Cu\n0.376127 0.752253 0.549088 S\n0.623874 0.247746 0.450912 S\n0.623874 0.247746 0.049088 S\n0.061687 0.123374 0.750000 S\n0.938314 0.876625 0.250000 S\n0.376127 0.752253 0.950912 S\n",
"nsites": 12,
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],
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"density_atomic": 0.0464323899221221,
"volume": 258.4402831757484,
"volume_molar": 12.969698027821806,
"formula_full": "Zr2 Tl2 Cu2 S6",
"formula_reduced": "ZrTlCuS3",
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"spacegroup": 63
},
{
"id": "jvasp-28597",
"created_at": "2022-09-04T14:37:54.035951Z",
"updated_at": "2022-09-04T14:37:54.035960Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223522 0.000000 -0.000002\n-1.611760 2.791654 -0.000037\n-0.000016 -0.000477 33.598497\nMo W Se S\n2 2 2 6\ndirect\n0.333313 0.666627 0.093240 Mo\n0.666685 0.333372 0.284564 Mo\n0.333312 0.666626 0.469299 W\n0.666685 0.333372 0.655813 W\n0.666635 0.333271 0.042373 Se\n0.666657 0.333316 0.144165 Se\n0.333360 0.666722 0.330874 S\n0.333358 0.666718 0.702359 S\n0.666637 0.333278 0.422731 S\n0.666653 0.333308 0.515874 S\n0.333343 0.666688 0.238230 S\n0.333345 0.666692 0.609228 S\n",
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"density_atomic": 0.039688909571863266,
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"formula_full": "Mo2 W2 Se2 S6",
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},
{
"id": "jvasp-24307",
"created_at": "2022-09-04T14:38:06.237428Z",
"updated_at": "2022-09-04T14:38:06.237455Z",
"structure_string": "Sb4 Te4 Cl4 O12\n1.0\n5.456733 -0.000000 0.000000\n0.000000 7.135830 0.000000\n0.000000 0.000000 11.307374\nSb Te Cl O\n4 4 4 12\ndirect\n0.250000 0.920119 0.752803 Sb\n0.750000 0.079881 0.247197 Sb\n0.750000 0.420119 0.747197 Sb\n0.250000 0.579881 0.252803 Sb\n0.750000 0.826595 0.933329 Te\n0.750000 0.673405 0.433330 Te\n0.250000 0.173405 0.066670 Te\n0.250000 0.326595 0.566670 Te\n0.250000 0.600363 0.926080 Cl\n0.750000 0.399637 0.073920 Cl\n0.750000 0.100363 0.573919 Cl\n0.250000 0.899637 0.426080 Cl\n0.002342 0.499541 0.623365 O\n0.997657 0.999541 0.876635 O\n0.002342 0.000459 0.123365 O\n0.750000 0.797379 0.281809 O\n0.497658 0.499541 0.623365 O\n0.997657 0.500459 0.376635 O\n0.502342 0.500459 0.376635 O\n0.750000 0.702621 0.781808 O\n0.497658 0.000459 0.123365 O\n0.502342 0.999541 0.876635 O\n0.250000 0.202621 0.718191 O\n0.250000 0.297379 0.218191 O\n",
"nsites": 24,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Sb-Te",
"density": 5.02074385746874,
"density_atomic": 0.054509510929976364,
"volume": 440.29013635493294,
"volume_molar": 11.047871568204165,
"formula_full": "Sb4 Te4 Cl4 O12",
"formula_reduced": "SbTeClO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.6218114056944448,
"spacegroup": 62
},
{
"id": "jvasp-40559",
"created_at": "2022-09-04T14:38:04.190731Z",
"updated_at": "2022-09-04T14:38:04.190747Z",
"structure_string": "Rb2 U2 Te6 Au2\n1.0\n4.401352 -0.000000 -0.000000\n2.200677 8.026364 0.000000\n-0.000000 -0.000000 11.382761\nRb U Te Au\n2 2 6 2\ndirect\n0.245145 0.509711 0.250000 Rb\n0.754856 0.490289 0.750000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.631465 0.737068 0.045317 Te\n0.927959 0.144081 0.250000 Te\n0.631465 0.737068 0.454683 Te\n0.368534 0.262932 0.545316 Te\n0.072041 0.855919 0.750000 Te\n0.368534 0.262932 0.954684 Te\n0.538942 0.922116 0.250000 Au\n0.461058 0.077883 0.750000 Au\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Au-Rb-Te-U",
"density": 7.460035199455554,
"density_atomic": 0.029842051441040334,
"volume": 402.11712735998367,
"volume_molar": 20.180049524738905,
"formula_full": "Rb2 U2 Te6 Au2",
"formula_reduced": "RbUTe3Au",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.391399478333334,
"spacegroup": 63
}
]
}