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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=3578",
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"results": [
{
"id": "jvasp-112074",
"created_at": "2022-09-04T14:38:43.819389Z",
"updated_at": "2022-09-04T14:38:43.819419Z",
"structure_string": "H4 C2 S2 N4 O2\n1.0\n4.510686 -0.040841 0.094262\n1.730022 4.833942 0.894158\n0.093111 0.202992 7.110673\nH C S N O\n4 2 2 4 2\ndirect\n0.221408 0.756894 0.754992 H\n0.721413 0.756894 0.254994 H\n0.745886 0.782635 0.838813 H\n0.245890 0.782634 0.338814 H\n0.358602 0.134507 0.237972 C\n0.858598 0.134506 0.737972 C\n0.246254 0.467679 0.131538 S\n0.746251 0.467677 0.631538 S\n0.162202 0.963322 0.764136 N\n0.662207 0.963323 0.264137 N\n0.651840 -0.002702 0.815203 N\n0.151844 -0.002702 0.315204 N\n0.386412 0.074643 0.676618 O\n0.886415 0.074644 0.176617 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.93416222320724,
"density_atomic": 0.09048903078182924,
"volume": 154.7148850975569,
"volume_molar": 6.6551058266051,
"formula_full": "H4 C2 S2 N4 O2",
"formula_reduced": "H2CSN2O",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 4.233922857142858,
"spacegroup": 1
},
{
"id": "jvasp-47734",
"created_at": "2022-09-04T14:38:34.100098Z",
"updated_at": "2022-09-04T14:38:34.100119Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n1.727488 4.398083 2.370389\n6.884505 -3.757771 2.370389\n1.727488 4.398083 -2.370389\nLi Co Si O\n2 2 2 8\ndirect\n0.779175 0.131071 0.576222 Li\n-0.054849 0.631071 0.910247 Li\n0.294755 0.492997 0.034480 Co\n0.041483 0.992998 0.787753 Co\n0.431513 0.253394 0.358317 Si\n0.604925 0.753394 0.684905 Si\n0.458024 0.300459 0.056449 O\n0.786448 0.154008 0.220305 O\n0.181851 0.123077 0.500392 O\n0.295517 0.430097 0.663971 O\n0.255991 0.800459 0.758483 O\n0.566297 0.654009 0.940456 O\n0.877316 0.623077 0.304928 O\n0.733874 0.930098 0.725614 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.009359085703707,
"density_atomic": 0.08031252252343796,
"volume": 174.31901726053144,
"volume_molar": 7.4983832791984995,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4456305,
"spacegroup": 9
},
{
"id": "jvasp-112747",
"created_at": "2022-09-04T14:38:42.130922Z",
"updated_at": "2022-09-04T14:38:42.130943Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.096262 -0.175920 2.945436\n-1.524609 4.866474 2.944710\n0.001302 0.002531 5.892873\nCr Cu O\n4 2 8\ndirect\n0.624998 0.875001 0.750001 Cr\n0.124997 0.375001 0.250001 Cr\n0.624998 0.375001 0.250001 Cr\n0.624998 0.375001 0.750001 Cr\n0.000006 -0.000007 -0.000000 Cu\n0.250009 0.749990 0.500001 Cu\n0.388977 0.165849 0.222591 O\n0.388438 0.611569 0.777411 O\n0.861558 0.138432 0.722591 O\n0.861019 0.584152 0.277411 O\n0.834150 0.611022 0.777410 O\n0.388430 0.611561 0.222591 O\n0.861567 0.138440 0.277410 O\n0.415847 0.138980 0.722591 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 5.321482838748455,
"density_atomic": 0.09688654239456519,
"volume": 144.49891237717782,
"volume_molar": 6.215662785730507,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.8075027500000007,
"spacegroup": 227
},
{
"id": "jvasp-112731",
"created_at": "2022-09-04T14:38:42.005465Z",
"updated_at": "2022-09-04T14:38:42.005496Z",
"structure_string": "Lu1 Mg2 Mn3 S8\n1.0\n6.386470 0.006376 3.759089\n2.151778 6.012716 3.760101\n0.012071 0.007850 7.412668\nLu Mg Mn S\n1 2 3 8\ndirect\n0.499999 0.500002 0.500000 Lu\n0.875468 0.875473 0.875490 Mg\n0.124531 0.124525 0.124509 Mg\n0.499998 0.499998 0.000001 Mn\n0.000001 0.500000 0.499999 Mn\n0.500003 0.000001 0.500002 Mn\n0.740720 0.740713 0.740889 S\n0.248232 0.248216 0.720209 S\n0.248275 0.720178 0.248331 S\n0.720179 0.248286 0.248350 S\n0.751727 0.279819 0.751668 S\n0.279821 0.751720 0.751648 S\n0.259281 0.259283 0.259113 S\n0.751768 0.751788 0.279790 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Lu",
"Mg",
"Mn",
"S"
],
"chemical_system": "Lu-Mg-Mn-S",
"density": 3.768818767110021,
"density_atomic": 0.04927019901933219,
"volume": 284.14742133488863,
"volume_molar": 12.222684056212332,
"formula_full": "Lu1 Mg2 Mn3 S8",
"formula_reduced": "LuMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.3476568267241382,
"spacegroup": 166
},
{
"id": "jvasp-116875",
"created_at": "2022-09-04T14:38:47.408044Z",
"updated_at": "2022-09-04T14:38:47.408071Z",
"structure_string": "Li4 Mn2 F8\n1.0\n5.331387 -0.035664 -1.973746\n-2.541063 4.665924 -2.023065\n-0.015467 0.035664 5.684991\nLi Mn F\n4 2 8\ndirect\n0.748709 0.001869 0.253160 Li\n0.748708 0.495548 0.746839 Li\n0.745563 0.498713 0.246850 Li\n0.251862 0.498712 0.753149 Li\n0.369979 0.869978 0.500000 Mn\n0.119867 0.119867 0.000000 Mn\n0.463466 0.661809 0.198344 F\n0.463465 0.265121 0.801655 F\n0.036317 0.340075 0.303758 F\n0.036317 0.732558 0.696242 F\n0.515107 0.213443 0.301663 F\n0.590107 0.786340 0.803766 F\n0.982576 0.786341 0.196234 F\n0.911780 0.213443 0.698336 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4030904680146334,
"density_atomic": 0.09906332796972177,
"volume": 141.32373994420047,
"volume_molar": 6.079081819097213,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4155397673399013,
"spacegroup": 141
},
{
"id": "jvasp-20878",
"created_at": "2022-09-04T14:38:33.941636Z",
"updated_at": "2022-09-04T14:38:33.941667Z",
"structure_string": "Tl2 Mo6 Se6\n1.0\n4.534985 -7.854824 -0.000000\n4.534984 7.854824 0.000000\n-0.000000 -0.000000 4.517709\nTl Mo Se\n2 6 6\ndirect\n0.333333 0.666666 0.750000 Tl\n0.666666 0.333333 0.250000 Tl\n0.968108 0.817199 0.250000 Mo\n0.817199 0.849090 0.750000 Mo\n0.031891 0.182800 0.750000 Mo\n0.182800 0.150909 0.250000 Mo\n0.849091 0.031891 0.250000 Mo\n0.150908 0.968108 0.750000 Mo\n0.934723 0.635248 0.750000 Se\n0.299475 0.934723 0.250000 Se\n0.700524 0.065276 0.750000 Se\n0.065276 0.364751 0.250000 Se\n0.635248 0.700524 0.250000 Se\n0.364751 0.299475 0.750000 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tl",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Tl",
"density": 7.523080854641423,
"density_atomic": 0.043497822964560756,
"volume": 321.85518827933765,
"volume_molar": 13.844694629674812,
"formula_full": "Tl2 Mo6 Se6",
"formula_reduced": "Tl(MoSe)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.4333143428571424,
"spacegroup": 176
},
{
"id": "jvasp-58462",
"created_at": "2022-09-04T14:38:33.954921Z",
"updated_at": "2022-09-04T14:38:33.954933Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.064562 -0.000000 2.924026\n1.688188 4.774914 2.924026\n0.000000 0.000000 5.848053\nMg Ni O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Mg\n0.875000 0.874999 0.875001 Mg\n0.500000 0.500000 0.000001 Ni\n0.500000 0.500000 0.500001 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.736796 0.736795 0.736797 O\n0.263204 0.263204 0.710387 O\n0.263204 0.710387 0.263205 O\n0.710387 0.263204 0.263205 O\n0.736796 0.289613 0.736797 O\n0.289613 0.736795 0.736796 O\n0.263204 0.263204 0.263204 O\n0.736796 0.736795 0.289614 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.830279465402327,
"density_atomic": 0.09899409499269259,
"volume": 141.42257678130633,
"volume_molar": 6.08333331442096,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5571596928571427,
"spacegroup": 227
},
{
"id": "jvasp-112694",
"created_at": "2022-09-04T14:38:43.408957Z",
"updated_at": "2022-09-04T14:38:43.408997Z",
"structure_string": "Ca2 Sm2 Cr2 O8\n1.0\n6.453499 -0.040112 0.000000\n-4.233633 4.870894 0.000000\n-0.000000 -0.000000 5.559941\nCa Sm Cr O\n2 2 2 8\ndirect\n0.896171 0.103830 0.515259 Ca\n0.103829 0.896170 0.015259 Ca\n0.611502 0.388498 0.481918 Sm\n0.388498 0.611502 0.981918 Sm\n0.249557 0.750442 0.498414 Cr\n0.750443 0.249557 0.998414 Cr\n0.525401 0.977935 0.251468 O\n0.474599 0.022065 0.751468 O\n0.977936 0.525401 0.751468 O\n0.022065 0.474599 0.251468 O\n0.083206 0.916793 0.436542 O\n0.423091 0.576909 0.564930 O\n0.916794 0.083206 0.936542 O\n0.576910 0.423090 0.064930 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O-Sm",
"density": 5.854519420444508,
"density_atomic": 0.08053905007536133,
"volume": 173.8287201910134,
"volume_molar": 7.477293008006691,
"formula_full": "Ca2 Sm2 Cr2 O8",
"formula_reduced": "CaSmCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.097435813571429,
"spacegroup": 36
},
{
"id": "jvasp-111611",
"created_at": "2022-09-04T14:38:41.797338Z",
"updated_at": "2022-09-04T14:38:41.797364Z",
"structure_string": "Er2 Ga12\n1.0\n5.970523 0.000000 0.000000\n0.000000 5.970523 -0.000000\n0.000000 -0.000000 7.525693\nEr Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.500000 0.161534 Ga\n0.000000 0.000000 0.161534 Ga\n0.000000 0.000000 0.838466 Ga\n0.500000 0.500000 0.838466 Ga\n0.823479 0.676520 0.351306 Ga\n0.323480 0.823479 0.351306 Ga\n0.676520 0.176520 0.351306 Ga\n0.176520 0.323480 0.351306 Ga\n0.676520 0.823479 0.648694 Ga\n0.176520 0.676520 0.648694 Ga\n0.823479 0.323480 0.648694 Ga\n0.323480 0.176520 0.648694 Ga\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Er",
"Ga"
],
"chemical_system": "Er-Ga",
"density": 7.249477177934437,
"density_atomic": 0.05218633362519115,
"volume": 268.269468795217,
"volume_molar": 11.539689304965888,
"formula_full": "Er2 Ga12",
"formula_reduced": "ErGa6",
"formula_anonymous": "AB6",
"energy_above_hull": 0.0,
"spacegroup": 125
},
{
"id": "jvasp-113182",
"created_at": "2022-09-04T14:38:47.570601Z",
"updated_at": "2022-09-04T14:38:47.570628Z",
"structure_string": "Li4 Mn2 Cl8\n1.0\n6.423254 0.058586 -3.594523\n-2.169805 6.001716 -3.667912\n0.007066 -0.058586 7.360621\nLi Mn Cl\n4 2 8\ndirect\n0.110595 0.360594 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.889405 0.639406 0.250001 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.251661 0.761455 0.009794 Cl\n0.251661 0.241868 0.490207 Cl\n0.254632 0.239512 0.015121 Cl\n0.724392 0.239512 0.484880 Cl\n0.275608 0.760489 0.515121 Cl\n0.745368 0.760489 0.984880 Cl\n0.748338 0.758132 0.509794 Cl\n0.748338 0.238545 0.990207 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Cl"
],
"chemical_system": "Cl-Li-Mn",
"density": 2.4717748017685763,
"density_atomic": 0.049469030469180844,
"volume": 283.0053442976204,
"volume_molar": 12.173557279946666,
"formula_full": "Li4 Mn2 Cl8",
"formula_reduced": "Li2MnCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.753211930197044,
"spacegroup": 74
},
{
"id": "jvasp-112486",
"created_at": "2022-09-04T14:38:41.723869Z",
"updated_at": "2022-09-04T14:38:41.723898Z",
"structure_string": "V4 O10\n1.0\n6.567885 0.126710 0.181054\n1.560846 6.525196 0.363661\n-0.184151 -0.197866 4.304916\nV O\n4 10\ndirect\n0.228592 0.705767 0.608338 V\n0.771408 0.294233 0.391662 V\n0.690619 0.817878 0.396503 V\n0.309381 0.182122 0.603497 V\n0.962213 0.798071 0.496336 O\n0.037787 0.201929 0.503664 O\n0.384045 0.887922 0.501937 O\n0.615955 0.112078 0.498063 O\n0.232583 0.707191 0.983210 O\n0.767417 0.292809 0.016790 O\n0.689661 0.819788 0.023098 O\n0.310339 0.180213 0.976901 O\n0.313093 0.444173 0.500493 O\n0.686907 0.555827 0.499507 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.278021129447762,
"density_atomic": 0.0759758811514592,
"volume": 184.26900468703698,
"volume_molar": 7.926384885217403,
"formula_full": "V4 O10",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 3.0443137,
"spacegroup": 2
},
{
"id": "jvasp-119291",
"created_at": "2022-09-04T14:38:47.670003Z",
"updated_at": "2022-09-04T14:38:47.670028Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.177399 -0.000691 -2.991144\n-1.725061 4.881616 -2.991053\n0.000493 0.000669 5.979305\nCd Fe O\n2 4 8\ndirect\n0.375005 0.125005 0.250001 Cd\n0.624995 0.874996 0.750002 Cd\n-0.000000 0.500000 0.500002 Fe\n0.500001 0.500000 0.000002 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000001 Fe\n0.186641 0.728841 0.457800 O\n0.228959 0.271159 0.957801 O\n0.228829 0.686641 0.957811 O\n0.228830 0.271020 0.542190 O\n0.771170 0.313360 0.042191 O\n0.771169 0.728981 0.457812 O\n0.813359 0.271160 0.542202 O\n0.771041 0.728842 0.042202 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.330738663136677,
"density_atomic": 0.09263224309368681,
"volume": 151.13528003246793,
"volume_molar": 6.501128072553851,
"formula_full": "Cd2 Fe4 O8",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.196426392857142,
"spacegroup": 227
}
]
}