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{
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"results": [
{
"id": "jvasp-45691",
"created_at": "2022-09-04T14:36:34.844326Z",
"updated_at": "2022-09-04T14:36:34.844352Z",
"structure_string": "Pr2 Zn2 Fe4 O12\n1.0\n0.000000 5.241352 0.000073\n5.405718 0.000000 0.000000\n0.000000 -5.241010 -7.486720\nPr Zn Fe O\n2 2 4 12\ndirect\n0.759375 0.286187 0.749999 Pr\n0.759375 0.713813 0.249999 Pr\n0.230204 0.768138 0.749997 Zn\n0.230204 0.231862 0.249997 Zn\n0.001285 0.757927 0.001135 Fe\n0.499005 0.757928 0.498861 Fe\n0.001285 0.242074 0.501135 Fe\n0.499005 0.242072 -0.001139 Fe\n0.854296 0.454502 0.053523 O\n0.185549 0.988132 0.450173 O\n0.785198 0.988134 0.049822 O\n0.317599 0.227370 0.749995 O\n0.620252 0.260997 0.249998 O\n0.185549 0.011868 0.950173 O\n0.854296 0.545498 0.553523 O\n0.785198 0.011867 0.549822 O\n0.247245 0.454501 0.446472 O\n0.317599 0.772630 0.249995 O\n0.247245 0.545500 0.946472 O\n0.620252 0.739003 0.749998 O\n",
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"formula_full": "Pr2 Zn2 Fe4 O12",
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"spacegroup": 31
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{
"id": "jvasp-116012",
"created_at": "2022-09-04T14:38:40.697832Z",
"updated_at": "2022-09-04T14:38:40.697856Z",
"structure_string": "Li1 Mn1 F4\n1.0\n3.137586 -3.276753 0.000000\n3.137586 3.276753 0.000000\n0.000000 0.000000 3.094690\nLi Mn F\n1 1 4\ndirect\n0.000000 0.000000 0.499999 Li\n0.500001 0.500001 0.000000 Mn\n0.791117 0.791117 0.000000 F\n0.697101 0.302902 0.499999 F\n0.208886 0.208886 0.000000 F\n0.302902 0.697101 0.499999 F\n",
"nsites": 6,
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],
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"volume": 63.633599675327304,
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"formula_full": "Li1 Mn1 F4",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-40658",
"created_at": "2022-09-04T14:38:00.462394Z",
"updated_at": "2022-09-04T14:38:00.462419Z",
"structure_string": "Li8 V2 F12\n1.0\n0.000000 5.154006 0.676586\n8.865174 0.000000 0.000000\n0.000000 -2.467329 -5.430313\nLi V F\n8 2 12\ndirect\n0.244076 0.834191 0.895486 Li\n0.744076 0.665808 0.895486 Li\n0.069998 0.159912 0.593946 Li\n0.569998 0.340088 0.593946 Li\n0.430002 0.659912 0.406053 Li\n0.930002 0.840087 0.406053 Li\n0.255924 0.334191 0.104513 Li\n0.755924 0.165809 0.104513 Li\n0.500000 0.000000 0.499999 V\n-0.000000 0.500000 0.500000 V\n0.547159 0.176506 0.287974 F\n0.002361 0.668703 0.253217 F\n0.029058 0.013723 0.290249 F\n0.047159 0.323493 0.287975 F\n0.952841 0.676506 0.712024 F\n0.497639 0.168703 0.746782 F\n-0.002361 0.331297 0.746782 F\n0.452841 0.823493 0.712024 F\n0.470942 0.513723 0.709750 F\n0.529059 0.486277 0.290249 F\n0.970942 0.986276 0.709750 F\n0.502361 0.831297 0.253217 F\n",
"nsites": 22,
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"elements": [
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"V",
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],
"chemical_system": "F-Li-V",
"density": 2.7428567216096167,
"density_atomic": 0.09429185771012849,
"volume": 233.318130899831,
"volume_molar": 6.386702846085854,
"formula_full": "Li8 V2 F12",
"formula_reduced": "Li4VF6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.4186914450000001,
"spacegroup": 14
},
{
"id": "jvasp-39034",
"created_at": "2022-09-04T14:38:04.305961Z",
"updated_at": "2022-09-04T14:38:04.305969Z",
"structure_string": "Yb2 Co2 O5\n1.0\n3.691140 0.000000 0.000000\n0.000000 3.691140 -0.000000\n0.000000 -0.000000 7.005547\nYb Co O\n2 2 5\ndirect\n0.000000 0.000000 0.999986 Yb\n0.000000 0.000000 0.499844 Yb\n0.500000 0.500000 0.231661 Co\n0.500000 0.500000 0.768331 Co\n0.500000 0.000000 0.211972 O\n0.500000 0.000000 0.788111 O\n0.000000 0.500000 0.211972 O\n0.000000 0.500000 0.788111 O\n0.500000 0.500000 0.500007 O\n",
"nsites": 9,
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"elements": [
"Yb",
"Co",
"O"
],
"chemical_system": "Co-O-Yb",
"density": 9.463236949902827,
"density_atomic": 0.09429299339315045,
"volume": 95.44717667912927,
"volume_molar": 6.386625923403398,
"formula_full": "Yb2 Co2 O5",
"formula_reduced": "Yb2Co2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.9948267444444443,
"spacegroup": 123
},
{
"id": "jvasp-38047",
"created_at": "2022-09-04T14:38:00.806762Z",
"updated_at": "2022-09-04T14:38:00.806783Z",
"structure_string": "Na2 Li1 N1 F6\n1.0\n-0.000000 3.756901 3.756901\n3.756901 -0.000000 3.756901\n3.756901 3.756901 0.000000\nNa Li N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 N\n0.241253 0.758747 0.758747 F\n0.241253 0.758747 0.241253 F\n0.758747 0.241253 0.758747 F\n0.758747 0.758747 0.241253 F\n0.241253 0.241253 0.758747 F\n0.758747 0.241253 0.241253 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"N",
"F"
],
"chemical_system": "F-Li-N-Na",
"density": 2.832766681213412,
"density_atomic": 0.09429328188092585,
"volume": 106.0520940678262,
"volume_molar": 6.386606383692104,
"formula_full": "Na2 Li1 N1 F6",
"formula_reduced": "Na2LiNF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.2541842944999999,
"spacegroup": 225
},
{
"id": "jvasp-68524",
"created_at": "2022-09-04T14:36:04.821401Z",
"updated_at": "2022-09-04T14:36:04.821428Z",
"structure_string": "Li1 Be1 Ni1\n1.0\n1.235933 -2.140700 0.000000\n1.235933 2.140700 -0.000000\n0.000000 0.000000 6.012475\nLi Be Ni\n1 1 1\ndirect\n0.333332 0.666666 0.661892 Li\n0.000000 0.000000 0.023350 Be\n0.666666 0.333332 0.314759 Ni\n",
"nsites": 3,
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"elements": [
"Li",
"Be",
"Ni"
],
"chemical_system": "Be-Li-Ni",
"density": 3.896054357144873,
"density_atomic": 0.09429469023288665,
"volume": 31.815153033438843,
"volume_molar": 6.386510995610324,
"formula_full": "Li1 Be1 Ni1",
"formula_reduced": "LiBeNi",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-45530",
"created_at": "2022-09-04T14:37:10.220546Z",
"updated_at": "2022-09-04T14:37:10.220564Z",
"structure_string": "Ca4 Cr4 O12\n1.0\n5.283861 0.000000 0.000000\n0.000000 5.357856 0.000000\n0.000000 0.000000 7.492006\nCa Cr O\n4 4 12\ndirect\n0.008274 0.041803 0.750000 Ca\n0.508274 0.458198 0.250000 Ca\n0.491726 0.541803 0.750000 Ca\n0.991726 0.958198 0.250000 Ca\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.790786 0.210071 0.037705 O\n0.290786 0.289929 0.962295 O\n0.709214 0.710071 0.037705 O\n0.209214 0.789930 0.962295 O\n0.790786 0.210071 0.462295 O\n0.572165 0.986024 0.750000 O\n0.927835 0.486024 0.750000 O\n0.427835 0.013976 0.250000 O\n0.709214 0.710071 0.462295 O\n0.072165 0.513977 0.250000 O\n0.290786 0.289929 0.537705 O\n0.209214 0.789930 0.537705 O\n",
"nsites": 20,
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"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 4.3865270384541155,
"density_atomic": 0.09429517214411957,
"volume": 212.09993624522204,
"volume_molar": 6.386478356278765,
"formula_full": "Ca4 Cr4 O12",
"formula_reduced": "CaCrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.936275664,
"spacegroup": 62
},
{
"id": "jvasp-36633",
"created_at": "2022-09-04T14:37:16.441192Z",
"updated_at": "2022-09-04T14:37:16.441216Z",
"structure_string": "V1 Zn1 O3\n1.0\n3.756867 0.000000 -0.000000\n-0.000000 3.756867 -0.000000\n0.000000 -0.000000 3.756867\nV Zn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"V",
"Zn",
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],
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"density_atomic": 0.09429584199332672,
"volume": 53.02460738781937,
"volume_molar": 6.3864329886636835,
"formula_full": "V1 Zn1 O3",
"formula_reduced": "VZnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-9389",
"created_at": "2022-09-04T14:38:13.265961Z",
"updated_at": "2022-09-04T14:38:13.265982Z",
"structure_string": "Ca2 C2 O6\n1.0\n4.319036 0.000000 0.000000\n0.000000 4.962645 0.000000\n0.000000 0.000000 4.947644\nCa C O\n2 2 6\ndirect\n0.604681 0.500000 0.000000 Ca\n0.395320 0.000000 0.500000 Ca\n0.989365 0.000000 0.000000 C\n0.010636 0.500000 0.500000 C\n0.131713 0.227773 0.000000 O\n0.131713 0.772228 0.000000 O\n0.313642 0.500000 0.500000 O\n0.686358 0.000000 0.000000 O\n0.868288 0.272227 0.500000 O\n0.868288 0.727774 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.1344247992492864,
"density_atomic": 0.09429779196496779,
"volume": 106.04702179787053,
"volume_molar": 6.386300924455645,
"formula_full": "Ca2 C2 O6",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.277454184,
"spacegroup": 59
},
{
"id": "jvasp-51003",
"created_at": "2022-09-04T14:37:15.976199Z",
"updated_at": "2022-09-04T14:37:15.976221Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.746579 0.071035 -0.361701\n1.719003 5.670622 -0.345795\n0.711786 2.251872 6.887882\nMo H O\n2 4 8\ndirect\n0.231165 0.120939 0.767368 Mo\n0.853876 0.906024 0.211467 Mo\n0.680472 0.621365 0.812399 H\n0.788697 0.480226 0.167555 H\n0.251521 0.623713 0.811914 H\n0.353418 0.351581 0.174461 H\n0.194293 0.206518 0.526538 O\n0.897050 0.812080 0.451731 O\n0.300735 0.943901 0.135036 O\n0.760718 0.045170 0.835619 O\n0.077287 0.403700 0.822700 O\n0.935530 0.598644 0.160989 O\n0.414923 0.728809 0.808960 O\n0.621683 0.257290 0.170824 O\n",
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],
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"density": 3.6230597776325446,
"density_atomic": 0.0943048780380407,
"volume": 148.4546747873708,
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"formula_full": "Mo2 H4 O8",
"formula_reduced": "Mo(HO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 1
},
{
"id": "jvasp-49992",
"created_at": "2022-09-04T14:38:07.746391Z",
"updated_at": "2022-09-04T14:38:07.746403Z",
"structure_string": "Ga12 N4 O12\n1.0\n5.911761 0.002232 0.000895\n2.953931 5.161741 0.007435\n2.953769 1.682867 9.733867\nGa N O\n12 4 12\ndirect\n0.249772 0.251092 0.250254 Ga\n0.810870 0.319975 0.059168 Ga\n0.749785 0.751100 0.250249 Ga\n0.001097 0.492743 0.505958 Ga\n0.498423 0.009482 0.994544 Ga\n0.688672 0.182226 0.441338 Ga\n0.749783 0.251084 0.750254 Ga\n0.249790 0.751088 0.250251 Ga\n0.302083 0.842789 0.553940 Ga\n0.249761 0.251132 0.750245 Ga\n0.197450 0.659422 0.946563 Ga\n0.749745 0.751104 0.750257 Ga\n0.396129 0.343121 0.865513 N\n0.380874 0.886356 0.352813 N\n0.103409 0.159098 0.634984 N\n0.118696 0.615829 0.147690 N\n0.621755 0.118756 0.123321 O\n0.137055 0.118753 0.123319 O\n0.877798 0.383436 0.377179 O\n0.615484 0.649321 0.120618 O\n0.636065 0.629483 0.627258 O\n0.362491 0.383438 0.377184 O\n0.626813 0.112278 0.634987 O\n0.884075 0.852882 0.379883 O\n0.108069 0.629495 0.627263 O\n0.872711 0.389929 0.865519 O\n0.863458 0.872726 0.873246 O\n0.391441 0.872733 0.873243 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ga-N-O",
"density": 6.066998756788951,
"density_atomic": 0.09431373875482843,
"volume": 296.8814551269873,
"volume_molar": 6.38522111360122,
"formula_full": "Ga12 N4 O12",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-21668",
"created_at": "2022-09-04T14:38:33.440593Z",
"updated_at": "2022-09-04T14:38:33.440612Z",
"structure_string": "Li8 Mg4 Si4 O16\n1.0\n0.000000 5.019720 -0.006511\n10.743622 0.000000 0.000000\n0.000000 -4.962428 -6.284907\nLi Mg Si O\n8 4 4 16\ndirect\n0.687650 0.837728 0.997402 Li\n0.312350 0.337728 0.502599 Li\n0.312350 0.162272 0.002599 Li\n0.687650 0.662272 0.497401 Li\n0.535600 0.925488 0.238114 Li\n0.464400 0.425488 0.261886 Li\n0.464400 0.074512 0.761886 Li\n0.535600 0.574512 0.738114 Li\n0.190900 0.834219 0.500675 Mg\n0.809100 0.165780 0.499325 Mg\n0.190900 0.665780 0.000675 Mg\n0.809100 0.334220 -0.000675 Mg\n0.935318 0.913922 0.749783 Si\n0.935318 0.586078 0.249783 Si\n0.064682 0.086078 0.250218 Si\n0.064682 0.413922 0.750218 Si\n0.956696 0.941209 0.249071 O\n0.043304 0.058790 0.750929 O\n0.604324 0.910388 0.748409 O\n0.395676 0.410388 0.751592 O\n0.395676 0.089612 0.251591 O\n0.043304 0.441209 0.250929 O\n0.172854 0.159666 0.466900 O\n0.172854 0.340334 0.966900 O\n0.256149 0.660199 0.462999 O\n0.604324 0.589612 0.248409 O\n0.743851 0.339801 0.537002 O\n0.256149 0.839801 0.962999 O\n0.743851 0.160199 0.037002 O\n0.956696 0.558790 0.749071 O\n0.827146 0.840334 0.533101 O\n0.827146 0.659666 0.033100 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-O-Si",
"density": 2.5502350589423695,
"density_atomic": 0.09431404137308684,
"volume": 339.2920029098808,
"volume_molar": 6.3852006258301,
"formula_full": "Li8 Mg4 Si4 O16",
"formula_reduced": "Li2MgSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.58695520625,
"spacegroup": 14
}
]
}