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{
"id": "jvasp-86626",
"created_at": "2022-09-04T14:36:18.444100Z",
"updated_at": "2022-09-04T14:36:18.444119Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.626055 0.004443 -0.028490\n-2.800996 4.923245 -2.129153\n-0.012480 -0.033934 7.320560\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637338 0.236744 0.317790 Cr\n0.362663 0.763257 0.682210 Cr\n0.000000 0.000000 0.500000 Ag\n0.240193 0.490953 0.955677 H\n0.702708 0.436454 0.800378 H\n0.759807 0.509048 0.044324 H\n0.297292 0.563547 0.199623 H\n0.167363 0.918448 0.742528 O\n0.779378 0.580335 0.938814 O\n0.220622 0.419666 0.061187 O\n0.608387 0.298043 0.548987 O\n0.832637 0.081553 0.257473 O\n0.677713 0.966965 0.828898 O\n0.322288 0.033036 0.171103 O\n0.211403 0.475646 0.712303 O\n0.788597 0.524355 0.287698 O\n0.391614 0.701958 0.451014 O\n",
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"elements": [
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"density_atomic": 0.08891153578253475,
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"volume_molar": 6.773182700082157,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
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{
"id": "jvasp-52816",
"created_at": "2022-09-04T14:35:58.539410Z",
"updated_at": "2022-09-04T14:35:58.539435Z",
"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
"nsites": 23,
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"elements": [
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"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si",
"density": 4.97144963192059,
"density_atomic": 0.08418677716434818,
"volume": 273.2020487623578,
"volume_molar": 7.15330953724914,
"formula_full": "Nd3 Al3 Si3 N2 O12",
"formula_reduced": "Nd3Al3Si3(NO6)2",
"formula_anonymous": "A2B3C3D3E12",
"energy_above_hull": 3.1105642260869564,
"spacegroup": 5
},
{
"id": "jvasp-43202",
"created_at": "2022-09-04T14:37:09.369137Z",
"updated_at": "2022-09-04T14:37:09.369157Z",
"structure_string": "Li3 Mn1 P2 H1 O8\n1.0\n5.033736 0.081895 0.022702\n-2.045691 4.633044 -0.021189\n0.002356 -0.058423 6.191428\nLi Mn P H O\n3 1 2 1 8\ndirect\n0.619723 0.223749 0.755876 Li\n0.000001 0.000000 0.500000 Li\n0.380278 0.776250 0.244124 Li\n0.000000 0.000000 0.000000 Mn\n0.638823 0.361965 0.248278 P\n0.361178 0.638034 0.751722 P\n0.000000 0.500000 0.500000 H\n0.754498 0.253429 0.050944 O\n0.781210 0.295781 0.458227 O\n0.309365 0.193651 0.265933 O\n0.275647 0.309024 0.757979 O\n0.724355 0.690975 0.242021 O\n0.690636 0.806347 0.734067 O\n0.218791 0.704218 0.541773 O\n0.245503 0.746570 0.949056 O\n",
"nsites": 15,
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"elements": [
"Li",
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"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 3.0454124408631746,
"density_atomic": 0.10314452897231684,
"volume": 145.42700567303845,
"volume_molar": 5.838545989789041,
"formula_full": "Li3 Mn1 P2 H1 O8",
"formula_reduced": "Li3MnP2HO8",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 2
},
{
"id": "jvasp-43661",
"created_at": "2022-09-04T14:36:58.357681Z",
"updated_at": "2022-09-04T14:36:58.357700Z",
"structure_string": "Li4 Mn3 Co3 Sn2 O16\n1.0\n5.764210 -0.025613 0.025828\n-2.849158 5.010921 0.020642\n-0.041841 -0.065057 9.572744\nLi Mn Co Sn O\n4 3 3 2 16\ndirect\n0.332942 0.667036 0.101723 Li\n0.998224 0.001831 0.003954 Li\n0.998403 0.001623 0.506023 Li\n0.666409 0.333621 0.607494 Li\n0.169438 0.830616 0.784886 Mn\n0.830956 0.661449 0.284559 Mn\n0.338525 0.169013 0.284549 Mn\n0.168577 0.338957 0.785041 Co\n0.829962 0.170023 0.284629 Co\n0.661108 0.831480 0.785043 Co\n0.336452 0.663569 0.509718 Sn\n0.668600 0.331438 0.004713 Sn\n0.844778 0.155288 0.897091 O\n0.845311 0.687110 0.896904 O\n0.665632 0.334351 0.390014 O\n0.513145 0.031506 0.167273 O\n0.968483 0.486840 0.167278 O\n0.158761 0.841226 0.397228 O\n0.029699 0.515922 0.667798 O\n0.484432 0.515629 0.670590 O\n0.159404 0.312234 0.396693 O\n-0.000969 0.000922 0.190232 O\n0.000068 0.000002 0.691483 O\n0.332466 0.667604 0.888864 O\n0.514640 0.485317 0.166978 O\n0.687775 0.840594 0.396698 O\n0.484138 0.970343 0.667802 O\n0.312935 0.154752 0.896900 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O-Sn",
"density": 5.194333192729741,
"density_atomic": 0.10151601974416674,
"volume": 275.8185365281613,
"volume_molar": 5.932207325677818,
"formula_full": "Li4 Mn3 Co3 Sn2 O16",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-42243",
"created_at": "2022-09-04T14:35:58.197918Z",
"updated_at": "2022-09-04T14:35:58.197934Z",
"structure_string": "Li4 V2 P4 H2 O16\n1.0\n0.000000 4.839198 -0.001527\n8.021948 0.000000 0.000000\n0.000000 -1.848052 -7.298353\nLi V P H O\n4 2 4 2 16\ndirect\n0.371451 0.634205 0.909090 Li\n0.628550 0.134205 0.090910 Li\n0.860136 0.865062 0.409765 Li\n0.139865 0.365061 0.590235 Li\n0.749037 0.499939 0.253304 V\n0.250964 -0.000061 0.746696 V\n0.884430 0.844797 0.012287 P\n0.115570 0.344796 0.987713 P\n0.382768 0.651816 0.517632 P\n0.617232 0.151816 0.482368 P\n0.775092 0.489633 0.760385 H\n0.224908 0.989633 0.239615 H\n0.888570 0.322107 0.097813 O\n0.111431 0.822107 0.902187 O\n0.987238 0.437486 0.800727 O\n0.863718 0.041710 0.592468 O\n0.736663 0.322299 0.442063 O\n0.012762 0.937486 0.199273 O\n0.607199 0.675482 0.403270 O\n0.263338 0.822299 0.557937 O\n0.766849 0.677970 0.061082 O\n0.639806 0.957762 0.909541 O\n0.505551 0.559834 0.699912 O\n0.392801 0.175482 0.596730 O\n0.233152 0.177970 0.938918 O\n0.360195 0.457762 0.090459 O\n0.494450 0.059834 0.300088 O\n0.136283 0.541710 0.407532 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
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],
"chemical_system": "H-Li-O-P-V",
"density": 2.997940215866064,
"density_atomic": 0.09882008710914612,
"volume": 283.34320297728726,
"volume_molar": 6.094045184708839,
"formula_full": "Li4 V2 P4 H2 O16",
"formula_reduced": "Li2VP2HO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.798295942857143,
"spacegroup": 4
},
{
"id": "jvasp-86950",
"created_at": "2022-09-04T14:35:41.605720Z",
"updated_at": "2022-09-04T14:35:41.605754Z",
"structure_string": "Ba2 Ca1 Cu2 Hg1 O6\n1.0\n3.894191 0.000000 0.000000\n-0.000000 3.894191 0.000000\n0.000000 0.000000 12.926970\nBa Ca Cu Hg O\n2 1 2 1 6\ndirect\n0.500000 0.500000 0.229064 Ba\n0.500000 0.500000 0.770936 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.385581 Cu\n0.000000 0.000000 0.614419 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.844619 O\n0.000000 0.000000 0.155381 O\n0.500000 0.000000 0.620824 O\n0.000000 0.500000 0.620824 O\n0.500000 0.000000 0.379176 O\n0.000000 0.500000 0.379176 O\n",
"nsites": 12,
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"elements": [
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"Hg",
"O"
],
"chemical_system": "Ba-Ca-Cu-Hg-O",
"density": 6.254832208971571,
"density_atomic": 0.06121389407130606,
"volume": 196.03392631779957,
"volume_molar": 9.837865816843813,
"formula_full": "Ba2 Ca1 Cu2 Hg1 O6",
"formula_reduced": "Ba2CaCu2HgO6",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 0.9647990716666666,
"spacegroup": 123
},
{
"id": "jvasp-98873",
"created_at": "2022-09-04T14:35:40.992739Z",
"updated_at": "2022-09-04T14:35:40.992754Z",
"structure_string": "Fe4 Te4 S8 N8 Cl20\n1.0\n7.308607 0.000000 -0.946326\n0.000000 12.148112 0.000000\n-0.003109 0.000000 12.377628\nFe Te S N Cl\n4 4 8 8 20\ndirect\n0.727501 0.857004 0.461605 Fe\n0.272500 0.357004 0.038395 Fe\n0.272500 0.142996 0.538395 Fe\n0.727500 0.642995 0.961605 Fe\n0.135034 0.939738 0.261077 Te\n0.864966 0.439738 0.238923 Te\n0.864966 0.060262 0.738923 Te\n0.135034 0.560262 0.761077 Te\n0.378838 0.018712 0.158175 S\n0.705945 0.196730 0.914800 S\n0.705945 0.303269 0.414800 S\n0.621163 0.518712 0.341825 S\n0.294055 0.696730 0.585200 S\n0.378838 0.481288 0.658175 S\n0.621162 0.981288 0.841825 S\n0.294055 0.803269 0.085200 S\n0.596677 0.085985 0.920593 N\n0.156478 0.694342 0.671697 N\n0.156478 0.805658 0.171697 N\n0.843522 0.194342 0.828303 N\n0.843522 0.305658 0.328303 N\n0.403323 0.585985 0.579407 N\n0.403323 0.914015 0.079407 N\n0.596677 0.414015 0.420593 N\n0.266300 0.328468 0.861165 Cl\n0.862006 0.496610 0.648960 Cl\n0.467352 0.796574 0.372536 Cl\n0.945433 0.762529 0.396834 Cl\n0.733700 0.828468 0.638835 Cl\n0.236859 0.968362 0.570570 Cl\n0.763141 0.468362 0.929430 Cl\n0.945433 0.737471 0.896834 Cl\n0.236860 0.531638 0.070570 Cl\n0.763141 0.031638 0.429430 Cl\n0.733701 0.671531 0.138835 Cl\n0.137994 0.503390 0.351040 Cl\n0.862006 0.003390 0.148960 Cl\n0.266300 0.171532 0.361165 Cl\n0.054568 0.262529 0.103165 Cl\n0.054568 0.237471 0.603165 Cl\n0.137994 0.996610 0.851040 Cl\n0.532649 0.203426 0.627463 Cl\n0.467352 0.703426 0.872537 Cl\n0.532649 0.296574 0.127463 Cl\n",
"nsites": 44,
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"elements": [
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"Te",
"S",
"N",
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],
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"density": 2.7371589828034075,
"density_atomic": 0.040039254096139267,
"volume": 1098.9215706753798,
"volume_molar": 15.040591779107784,
"formula_full": "Fe4 Te4 S8 N8 Cl20",
"formula_reduced": "FeTeS2N2Cl5",
"formula_anonymous": "ABC2D2E5",
"energy_above_hull": 2.0605109185606065,
"spacegroup": 14
},
{
"id": "jvasp-102745",
"created_at": "2022-09-04T14:36:38.513046Z",
"updated_at": "2022-09-04T14:36:38.513065Z",
"structure_string": "K2 Na1 Mo1 O3 F3\n1.0\n5.200870 0.004903 3.014023\n1.853095 4.845686 2.873257\n0.012994 -0.018788 5.887280\nK Na Mo O F\n2 1 1 3 3\ndirect\n0.760609 0.760610 0.739391 K\n0.260609 0.260610 0.239390 K\n0.503250 0.503251 0.496750 Na\n0.021288 0.021289 0.978711 Mo\n0.196141 0.763245 0.803859 O\n0.225936 0.225937 0.774064 O\n0.763244 0.196142 0.236756 O\n0.240170 0.766007 0.233994 F\n0.762737 0.762738 0.237262 F\n0.766006 0.240171 0.759829 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
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],
"chemical_system": "F-K-Mo-Na-O",
"density": 3.382822645191985,
"density_atomic": 0.06742966057377298,
"volume": 148.3026892751339,
"volume_molar": 8.930996699013987,
"formula_full": "K2 Na1 Mo1 O3 F3",
"formula_reduced": "K2NaMo(OF)3",
"formula_anonymous": "ABC2D3E3",
"energy_above_hull": 0.9626102247500002,
"spacegroup": 42
},
{
"id": "jvasp-47562",
"created_at": "2022-09-04T14:36:38.206285Z",
"updated_at": "2022-09-04T14:36:38.206308Z",
"structure_string": "Li4 Mn2 Cr2 P4 O16\n1.0\n0.000000 4.736750 0.005428\n6.203159 0.000000 0.000000\n0.000000 -0.290851 -10.250670\nLi Mn Cr P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.031763 0.750000 0.283437 Mn\n0.968238 0.250000 0.716562 Mn\n0.558425 0.250000 0.214893 Cr\n0.441575 0.750000 0.785106 Cr\n0.423371 0.250000 0.910193 P\n0.906228 0.750000 0.595927 P\n0.093772 0.250000 0.404072 P\n0.576630 0.750000 0.089807 P\n0.284607 0.052338 0.839026 O\n0.284607 0.447662 0.839026 O\n0.778715 0.547284 0.662404 O\n0.778715 0.952716 0.662404 O\n0.233172 0.750000 0.603445 O\n0.215235 0.250000 0.546665 O\n0.784765 0.750000 0.453335 O\n0.252765 0.750000 0.090796 O\n0.221285 0.047284 0.337596 O\n0.221285 0.452716 0.337596 O\n0.715394 0.552338 0.160973 O\n0.715394 0.947662 0.160973 O\n0.747235 0.250000 0.909203 O\n0.307554 0.250000 0.051302 O\n0.766829 0.250000 0.396554 O\n0.692447 0.750000 0.948698 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.426660804333128,
"density_atomic": 0.09296650899653103,
"volume": 301.18373059533513,
"volume_molar": 6.477752929525096,
"formula_full": "Li4 Mn2 Cr2 P4 O16",
"formula_reduced": "Li2MnCr(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.990750260098522,
"spacegroup": 11
},
{
"id": "jvasp-52408",
"created_at": "2022-09-04T14:35:42.512729Z",
"updated_at": "2022-09-04T14:35:42.512745Z",
"structure_string": "Na1 Cu2 H2 Se2 O10\n1.0\n4.091156 3.155767 -2.355377\n-4.091156 3.155767 2.355377\n-0.314299 0.000000 7.804134\nNa Cu H Se O\n1 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.291997 0.708004 0.801196 H\n0.708004 0.291997 0.198804 H\n0.912795 0.087206 0.690358 Se\n0.087206 0.912795 0.309641 Se\n0.183201 0.255019 0.256899 O\n0.744982 0.816800 0.256899 O\n0.816800 0.744982 0.743100 O\n0.255019 0.183201 0.743100 O\n0.180223 0.819778 0.178635 O\n0.765757 0.234244 0.448227 O\n0.329821 0.670180 0.947751 O\n0.819778 0.180223 0.821365 O\n0.234243 0.765757 0.551773 O\n0.670180 0.329821 0.052248 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.9649738073051632,
"density_atomic": 0.08636375655290204,
"volume": 196.84183132523498,
"volume_molar": 6.972995386451426,
"formula_full": "Na1 Cu2 H2 Se2 O10",
"formula_reduced": "NaCu2H2(SeO5)2",
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},
{
"id": "jvasp-32228",
"created_at": "2022-09-04T14:36:58.125478Z",
"updated_at": "2022-09-04T14:36:58.125502Z",
"structure_string": "Ni1 Sn1 H12 O6 F6\n1.0\n6.462344 0.025650 -0.667381\n-0.742464 6.419602 -0.667382\n0.022764 0.025650 6.496673\nNi Sn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n0.309486 0.654932 0.808624 H\n0.690513 0.345068 0.191376 H\n0.191376 0.690513 0.345068 H\n0.345067 0.191375 0.690513 H\n0.808624 0.309487 0.654932 H\n0.678191 0.898795 0.549582 H\n0.450418 0.321809 0.101205 H\n0.101205 0.450418 0.321809 H\n0.321808 0.101205 0.450418 H\n0.549582 0.678191 0.898795 H\n0.898795 0.549582 0.678191 H\n0.654932 0.808624 0.309487 H\n0.442166 0.594609 0.798262 O\n0.557833 0.405391 0.201738 O\n0.405391 0.201738 0.557833 O\n0.594609 0.798262 0.442166 O\n0.201738 0.557833 0.405391 O\n0.798261 0.442166 0.594609 O\n0.851178 0.067022 0.733764 F\n0.067022 0.733764 0.851179 F\n0.733764 0.851179 0.067023 F\n0.148821 0.932977 0.266236 F\n0.932977 0.266236 0.148821 F\n0.266235 0.148821 0.932977 F\n",
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"elements": [
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],
"chemical_system": "F-H-Ni-O-Sn",
"density": 2.4581402531421683,
"density_atomic": 0.09634515716393155,
"volume": 269.8630711221004,
"volume_molar": 6.250590000858384,
"formula_full": "Ni1 Sn1 H12 O6 F6",
"formula_reduced": "NiSnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy_above_hull": 2.204373722884615,
"spacegroup": 148
},
{
"id": "jvasp-103847",
"created_at": "2022-09-04T14:36:58.383012Z",
"updated_at": "2022-09-04T14:36:58.383038Z",
"structure_string": "H3 C6 S1 N1 O2\n1.0\n3.762837 0.014676 0.724225\n0.443411 4.868445 0.514676\n-0.039192 0.032541 7.436941\nH C S N O\n3 6 1 1 2\ndirect\n0.217343 0.387698 0.242438 H\n0.154742 0.371393 0.604129 H\n0.492031 0.223574 0.902094 H\n0.346242 0.226275 0.326721 C\n0.312409 0.217744 0.520648 C\n0.493050 0.983455 0.593920 C\n0.558171 0.000615 0.256681 C\n0.530831 0.852822 0.778851 C\n0.671608 0.888505 0.078230 C\n0.703796 0.776199 0.427407 S\n0.539495 0.012797 0.920694 N\n0.569122 0.597931 0.798004 O\n0.876692 0.675391 0.070174 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.8662617880669399,
"density_atomic": 0.09539500997151198,
"volume": 136.27547189189684,
"volume_molar": 6.312846722064818,
"formula_full": "H3 C6 S1 N1 O2",
"formula_reduced": "H3C6SNO2",
"formula_anonymous": "ABC2D3E6",
"energy_above_hull": 5.256588480769231,
"spacegroup": 1
}
]
}