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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=3575",
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"results": [
{
"id": "jvasp-44446",
"created_at": "2022-09-04T14:38:10.851597Z",
"updated_at": "2022-09-04T14:38:10.851624Z",
"structure_string": "Li4 Mn6 Cu2 O16\n1.0\n5.708107 -0.008939 -0.083984\n-2.861795 4.956775 0.167966\n-0.136061 0.235665 9.594518\nLi Mn Cu O\n4 6 2 16\ndirect\n0.325639 0.649150 0.894923 Li\n0.008376 0.025969 0.996131 Li\n-0.008377 0.017593 0.496131 Li\n0.674360 0.323511 0.394923 Li\n0.822617 0.660232 0.713873 Mn\n0.326786 0.161546 0.714922 Mn\n0.818970 0.162997 0.715481 Mn\n0.181029 0.344027 0.215480 Mn\n0.177382 0.837615 0.213872 Mn\n0.673213 0.834758 0.214922 Mn\n0.329113 0.669321 0.494679 Cu\n0.670886 0.340206 0.994679 Cu\n0.324207 0.170314 0.105357 O\n0.855103 0.703248 0.107387 O\n0.657908 0.338894 0.607859 O\n0.502746 0.009098 0.821121 O\n0.506749 0.464695 0.831945 O\n0.675792 0.846106 0.605358 O\n0.497254 0.506353 0.321121 O\n0.044270 0.509267 0.329860 O\n0.149105 0.321118 0.606263 O\n0.988823 0.984497 0.814127 O\n0.011174 0.995674 0.314127 O\n0.342091 0.680985 0.107859 O\n0.955729 0.464996 0.829860 O\n0.144895 0.848144 0.607387 O\n0.493249 0.957945 0.331945 O\n0.850895 0.172012 0.106264 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.537318832414056,
"density_atomic": 0.10332324201646118,
"volume": 270.99420666203173,
"volume_molar": 5.828447348797447,
"formula_full": "Li4 Mn6 Cu2 O16",
"formula_reduced": "Li2Mn3CuO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 9
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{
"id": "jvasp-58153",
"created_at": "2022-09-04T14:36:54.663058Z",
"updated_at": "2022-09-04T14:36:54.663090Z",
"structure_string": "Ba1 Ca1 Ti4 O8\n1.0\n2.783752 -4.821600 -0.000000\n2.783752 4.821600 -0.000000\n-0.000000 -0.000000 7.696400\nBa Ca Ti O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.755402 Ti\n0.666667 0.333333 0.755402 Ti\n0.333333 0.666667 0.244598 Ti\n0.666667 0.333333 0.244598 Ti\n0.328425 0.328425 0.693274 O\n0.671575 -0.000000 0.693274 O\n-0.000000 0.671575 0.693274 O\n0.671574 0.671574 0.306726 O\n-0.000000 0.328425 0.306726 O\n0.328425 -0.000000 0.306726 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ca",
"Ti",
"O"
],
"chemical_system": "Ba-Ca-O-Ti",
"density": 3.9934748414965915,
"density_atomic": 0.06776238583079155,
"volume": 206.60429570704892,
"volume_molar": 8.88714393120366,
"formula_full": "Ba1 Ca1 Ti4 O8",
"formula_reduced": "BaCaTi4O8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.781153408809524,
"spacegroup": 162
},
{
"id": "jvasp-92572",
"created_at": "2022-09-04T14:35:51.457171Z",
"updated_at": "2022-09-04T14:35:51.457196Z",
"structure_string": "Tb1 Si3 Rh1\n1.0\n4.206447 -0.000000 -0.000000\n-0.000000 4.206447 -0.000000\n-2.103222 -2.103222 4.897578\nTb Si Rh\n1 3 1\ndirect\n0.998671 0.998671 0.997338 Tb\n0.414810 0.414810 0.829619 Si\n0.763822 0.263822 0.527642 Si\n0.263822 0.763822 0.527642 Si\n0.652880 0.652880 0.305759 Rh\n",
"nsites": 5,
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"elements": [
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"Rh"
],
"chemical_system": "Rh-Si-Tb",
"density": 6.631665600529847,
"density_atomic": 0.05769760688080911,
"volume": 86.65870683907096,
"volume_molar": 10.437418613289202,
"formula_full": "Tb1 Si3 Rh1",
"formula_reduced": "TbSi3Rh",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.78118544,
"spacegroup": 107
},
{
"id": "jvasp-90865",
"created_at": "2022-09-04T14:35:44.456967Z",
"updated_at": "2022-09-04T14:35:44.456985Z",
"structure_string": "Ba1 Mg1 C2 O4\n1.0\n3.517213 2.607048 -0.960767\n-3.517213 2.607048 0.960767\n0.266880 -2.607048 5.952439\nBa Mg C O\n1 1 2 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.084460 0.230177 0.814636 C\n0.915541 0.769824 0.185364 C\n0.243213 0.895316 0.216620 O\n0.178697 0.526594 0.783381 O\n0.756787 0.104684 0.783380 O\n0.821304 0.473406 0.216619 O\n",
"nsites": 8,
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"elements": [
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"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.751657061644015,
"density_atomic": 0.07239869070430614,
"volume": 110.49923585875256,
"volume_molar": 8.318024402673093,
"formula_full": "Ba1 Mg1 C2 O4",
"formula_reduced": "BaMg(CO2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.7812761274999995,
"spacegroup": 12
},
{
"id": "jvasp-52123",
"created_at": "2022-09-04T14:37:09.503639Z",
"updated_at": "2022-09-04T14:37:09.503661Z",
"structure_string": "Ni5 P4 O16\n1.0\n5.001789 0.020065 -0.027419\n-1.439046 7.643257 0.024772\n-0.113171 -3.062508 7.437238\nNi P O\n5 4 16\ndirect\n0.894761 0.761906 0.234287 Ni\n0.347400 0.595150 0.322220 Ni\n0.652600 0.404851 0.677779 Ni\n0.000000 0.000000 -0.000000 Ni\n0.105239 0.238095 0.765713 Ni\n0.152462 0.209558 0.427142 P\n0.619944 0.297396 0.030962 P\n0.380056 0.702605 0.969038 P\n0.847538 0.790443 0.572858 P\n0.740852 0.624335 0.622599 O\n0.917464 0.974870 0.742028 O\n0.347997 0.501988 0.816901 O\n0.747504 0.169059 0.097675 O\n0.252496 0.830942 0.902324 O\n0.358588 0.179377 0.561960 O\n0.773062 0.327148 0.872917 O\n0.088015 0.758900 0.449689 O\n0.306991 0.220761 0.971020 O\n0.693008 0.779240 0.028980 O\n0.652002 0.498012 0.183099 O\n0.641412 0.820624 0.438040 O\n0.226938 0.672852 0.127083 O\n0.259148 0.375666 0.377401 O\n0.082536 0.025130 0.257972 O\n0.911985 0.241101 0.550311 O\n",
"nsites": 25,
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"elements": [
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"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.9263575044184735,
"density_atomic": 0.08778863745165148,
"volume": 284.7748948577593,
"volume_molar": 6.859818006990507,
"formula_full": "Ni5 P4 O16",
"formula_reduced": "Ni5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy_above_hull": 2.7813,
"spacegroup": 2
},
{
"id": "jvasp-34183",
"created_at": "2022-09-04T14:37:08.433055Z",
"updated_at": "2022-09-04T14:37:08.433086Z",
"structure_string": "Ni5 P4 O16\n1.0\n5.002187 0.019938 -0.026811\n-1.439355 7.642215 0.023415\n-0.112190 -3.063225 7.438276\nNi P O\n5 4 16\ndirect\n0.894638 0.761935 0.234259 Ni\n0.347285 0.595200 0.322198 Ni\n0.652717 0.404799 0.677802 Ni\n0.000000 0.000000 -0.000000 Ni\n0.105364 0.238064 0.765741 Ni\n0.152544 0.209588 0.427156 P\n0.619931 0.297402 0.030959 P\n0.380070 0.702597 0.969041 P\n0.847457 0.790412 0.572844 P\n0.740901 0.624256 0.622565 O\n0.917557 0.974857 0.742047 O\n0.348074 0.501923 0.816903 O\n0.747472 0.169082 0.097671 O\n0.252529 0.830918 0.902329 O\n0.358733 0.179344 0.561802 O\n0.773051 0.327132 0.872923 O\n0.087851 0.758896 0.449593 O\n0.307002 0.220756 0.971042 O\n0.692999 0.779244 0.028958 O\n0.651928 0.498077 0.183097 O\n0.641268 0.820655 0.438198 O\n0.226950 0.672868 0.127077 O\n0.259101 0.375743 0.377435 O\n0.082445 0.025142 0.257953 O\n0.912150 0.241103 0.550407 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.926289360929212,
"density_atomic": 0.08778711384508565,
"volume": 284.77983732460416,
"volume_molar": 6.859937063914672,
"formula_full": "Ni5 P4 O16",
"formula_reduced": "Ni5(PO4)4",
"formula_anonymous": "A4B5C16",
"energy_above_hull": 2.7813004,
"spacegroup": 2
},
{
"id": "jvasp-18032",
"created_at": "2022-09-04T14:38:12.283349Z",
"updated_at": "2022-09-04T14:38:12.283376Z",
"structure_string": "Th1 Mn2 Ge2\n1.0\n3.802550 -0.000000 -1.330949\n-0.465852 3.773906 -1.330949\n0.016127 0.018240 6.143534\nTh Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250001 0.750001 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.623863 0.623863 0.247725 Ge\n0.376139 0.376138 0.752274 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Th",
"density": 9.157108427176706,
"density_atomic": 0.056594887194455636,
"volume": 88.34720321679215,
"volume_molar": 10.640785870476943,
"formula_full": "Th1 Mn2 Ge2",
"formula_reduced": "Th(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.781316396551724,
"spacegroup": 139
},
{
"id": "jvasp-44421",
"created_at": "2022-09-04T14:38:17.089972Z",
"updated_at": "2022-09-04T14:38:17.089997Z",
"structure_string": "Li2 Fe1 Si3 O8\n1.0\n5.061715 0.059029 -0.100887\n1.790591 5.890627 0.023285\n1.638704 1.074214 5.787475\nLi Fe Si O\n2 1 3 8\ndirect\n0.248312 0.645917 0.147467 Li\n0.777112 0.327868 0.862999 Li\n0.658556 0.301662 0.361755 Fe\n0.297578 0.120327 0.179373 Si\n0.331231 0.746430 0.609761 Si\n0.728469 0.880263 0.811393 Si\n0.983616 0.186776 0.123369 O\n0.063168 0.752083 0.840368 O\n0.438421 0.337736 0.107763 O\n0.340146 0.561985 0.462451 O\n0.712412 0.139198 0.668382 O\n0.286515 0.010294 0.457604 O\n0.506269 0.892892 0.059450 O\n0.628181 0.695171 0.709261 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.712732746733051,
"density_atomic": 0.0811091115429171,
"volume": 172.6069948700179,
"volume_molar": 7.424740137627469,
"formula_full": "Li2 Fe1 Si3 O8",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.781405664285714,
"spacegroup": 1
},
{
"id": "jvasp-44991",
"created_at": "2022-09-04T14:36:06.585111Z",
"updated_at": "2022-09-04T14:36:06.585135Z",
"structure_string": "Fe1 Sb4 O12\n1.0\n5.004073 -0.054203 0.028996\n-0.050598 5.485957 0.070924\n0.043494 0.715435 7.465295\nFe Sb O\n1 4 12\ndirect\n-0.000875 0.392185 0.707494 Fe\n0.998739 0.007031 0.030032 Sb\n0.506042 0.540959 0.490325 Sb\n0.011627 0.004738 0.499524 Sb\n0.490479 0.533600 0.017293 Sb\n0.318995 0.207177 0.082861 O\n0.157493 0.362072 0.472887 O\n0.832216 0.352325 0.927898 O\n0.327659 0.537345 0.751960 O\n0.655983 0.511830 0.257548 O\n0.827405 0.690807 0.605565 O\n0.120341 0.075986 0.757928 O\n0.677376 0.847765 0.936319 O\n0.839448 0.016954 0.271262 O\n0.713759 0.236556 0.597847 O\n0.169580 0.695399 0.090385 O\n0.353719 0.868686 0.443578 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.96266401355164,
"density_atomic": 0.08306633213198993,
"volume": 204.65571987682696,
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"formula_full": "Fe1 Sb4 O12",
"formula_reduced": "Fe(SbO3)4",
"formula_anonymous": "AB4C12",
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"spacegroup": 1
},
{
"id": "jvasp-85937",
"created_at": "2022-09-04T14:35:52.198444Z",
"updated_at": "2022-09-04T14:35:52.198463Z",
"structure_string": "Cr1 Fe1 Bi2 O6\n1.0\n4.740678 -0.013036 2.674457\n1.555575 4.478135 2.674538\n-0.018626 -0.013276 5.443043\nCr Fe Bi O\n1 1 2 6\ndirect\n0.228519 0.228520 0.228518 Cr\n0.726444 0.726441 0.726445 Fe\n0.495614 0.495614 0.495618 Bi\n-0.003751 -0.003747 -0.003751 Bi\n0.409656 0.545434 0.951368 O\n0.951367 0.409657 0.545439 O\n0.904161 0.455941 0.040607 O\n0.040604 0.904161 0.455945 O\n0.545439 0.951362 0.409659 O\n0.455943 0.040604 0.904160 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.901059672565266,
"density_atomic": 0.08620710973296604,
"volume": 115.99971314403027,
"volume_molar": 6.9856660067297245,
"formula_full": "Cr1 Fe1 Bi2 O6",
"formula_reduced": "CrFe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.78158625,
"spacegroup": 146
},
{
"id": "jvasp-86536",
"created_at": "2022-09-04T14:35:53.389634Z",
"updated_at": "2022-09-04T14:35:53.389649Z",
"structure_string": "Cr1 Fe1 Bi2 O6\n1.0\n4.740694 -0.013017 2.674547\n1.555588 4.478173 2.674644\n-0.018582 -0.013224 5.443148\nCr Fe Bi O\n1 1 2 6\ndirect\n0.228519 0.228520 0.228519 Cr\n0.726441 0.726440 0.726441 Fe\n0.495614 0.495616 0.495617 Bi\n-0.003742 -0.003739 -0.003741 Bi\n0.409666 0.545431 0.951361 O\n0.951366 0.409664 0.545433 O\n0.904163 0.455941 0.040601 O\n0.040599 0.904164 0.455944 O\n0.545434 0.951363 0.409662 O\n0.455940 0.040598 0.904166 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Bi-Cr-Fe-O",
"density": 8.900869093512304,
"density_atomic": 0.08620526396741274,
"volume": 116.00219684705327,
"volume_molar": 6.985815578821829,
"formula_full": "Cr1 Fe1 Bi2 O6",
"formula_reduced": "CrFe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.78158625,
"spacegroup": 146
},
{
"id": "jvasp-112839",
"created_at": "2022-09-04T14:38:44.262483Z",
"updated_at": "2022-09-04T14:38:44.262499Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n5.015043 -0.010976 -2.755432\n-1.641579 4.749159 -2.896324\n-0.035400 -0.093582 5.798517\nLi Mn Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500001 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.000000 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Ni\n0.726654 0.750570 0.976135 O\n0.242506 0.748923 0.966123 O\n0.242496 0.276431 0.493617 O\n0.742166 0.261970 0.480262 O\n0.257833 0.738030 0.519739 O\n0.757503 0.723569 0.506385 O\n0.757493 0.251077 0.033878 O\n0.273345 0.249430 0.023866 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.554304214338812,
"density_atomic": 0.1104946226135333,
"volume": 135.75321264695475,
"volume_molar": 5.450166367881158,
"formula_full": "Li3 Mn3 Ni1 O8",
"formula_reduced": "Li3Mn3NiO8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.7816414749425293,
"spacegroup": 12
}
]
}