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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume_molar&page=489",
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"results": [
{
"id": "jvasp-51022",
"created_at": "2022-09-04T14:36:48.992956Z",
"updated_at": "2022-09-04T14:36:48.992973Z",
"structure_string": "Ba2 H8 O6\n1.0\n4.163516 -0.017239 0.131729\n0.063455 6.250887 0.107903\n0.275189 2.429999 6.566758\nBa H O\n2 8 6\ndirect\n0.732343 0.137205 0.709716 Ba\n0.274021 0.852819 0.286509 Ba\n0.248273 0.378915 0.902179 H\n0.758102 0.611089 0.094081 H\n0.150479 0.767917 0.858999 H\n0.855863 0.222098 0.137228 H\n0.467182 0.316864 0.318353 H\n0.078015 0.321105 0.326672 H\n0.928313 0.668922 0.669556 H\n0.539150 0.673153 0.677887 H\n0.270234 0.377596 0.378573 O\n0.736087 0.612425 0.617668 O\n0.202827 0.216861 0.929237 O\n0.803509 0.773156 0.066993 O\n0.234132 0.806841 0.714492 O\n0.772193 0.183200 0.281730 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.7076722368534973,
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"volume": 169.61295903515855,
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"formula_full": "Ba2 H8 O6",
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"formula_anonymous": "AB3C4",
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},
{
"id": "jvasp-35198",
"created_at": "2022-09-04T14:38:12.027599Z",
"updated_at": "2022-09-04T14:38:12.027629Z",
"structure_string": "Na2 Li4 B2 P4 O16\n1.0\n-5.444135 0.013539 0.028289\n-0.328032 -7.405406 0.007027\n2.631465 1.724889 7.347138\nNa Li B P O\n2 4 2 4 16\ndirect\n0.252690 0.882969 0.743590 Na\n0.747309 0.117031 0.256411 Na\n0.309057 0.503607 0.857898 Li\n0.690941 0.496394 0.142103 Li\n0.858307 0.467186 0.596227 Li\n0.141691 0.532815 0.403774 Li\n0.748533 0.047579 0.766593 B\n0.251466 0.952421 0.233408 B\n0.146513 0.250587 0.054041 P\n0.853486 0.749413 0.945959 P\n0.378234 0.227797 0.547399 P\n0.621764 0.772203 0.452602 P\n0.197936 0.067802 0.393992 O\n0.802063 0.932199 0.606009 O\n0.356996 0.376984 0.054406 O\n0.643003 0.623016 0.945595 O\n0.275841 0.065118 0.106291 O\n0.724157 0.934882 0.893710 O\n0.200340 0.379561 0.597122 O\n0.032915 0.816720 0.149295 O\n0.987622 0.335137 0.176728 O\n0.012376 0.664864 0.823273 O\n0.496581 0.138312 0.717559 O\n0.503417 0.861688 0.282442 O\n0.411305 0.712943 0.515572 O\n0.967084 0.183280 0.850706 O\n0.799658 0.620439 0.402879 O\n0.588693 0.287057 0.484429 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Li",
"B",
"P",
"O"
],
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"density": 2.6585657711666006,
"density_atomic": 0.09432641216020975,
"volume": 296.8415670516874,
"volume_molar": 6.384363215015141,
"formula_full": "Na2 Li4 B2 P4 O16",
"formula_reduced": "NaLi2B(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.506575041666667,
"spacegroup": 2
},
{
"id": "jvasp-49921",
"created_at": "2022-09-04T14:37:51.746532Z",
"updated_at": "2022-09-04T14:37:51.746548Z",
"structure_string": "Ga6 N2 O6\n1.0\n-4.178008 4.178008 -0.000000\n4.226905 0.048897 4.226905\n4.226905 4.226905 0.048897\nGa N O\n6 2 6\ndirect\n0.500000 -0.000000 -0.000000 Ga\n0.500000 0.000000 0.499999 Ga\n0.137520 0.275040 0.137520 Ga\n0.500001 0.500000 0.499999 Ga\n0.862481 0.724959 0.862479 Ga\n0.000000 0.500000 0.499999 Ga\n0.732283 0.464564 0.732281 N\n0.267719 0.535436 0.267718 N\n0.740197 0.000853 0.740195 O\n0.740197 0.480392 0.260656 O\n0.260657 0.000853 0.740195 O\n0.739344 0.999146 0.259804 O\n0.259804 0.999146 0.259804 O\n0.259804 0.519607 0.739343 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 6.067799643447251,
"density_atomic": 0.09432618883403415,
"volume": 148.4211349260897,
"volume_molar": 6.384378330599032,
"formula_full": "Ga6 N2 O6",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.5814158178571427,
"spacegroup": 166
},
{
"id": "jvasp-11035",
"created_at": "2022-09-04T14:37:18.761110Z",
"updated_at": "2022-09-04T14:37:18.761129Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n2.758631 -0.000069 0.565818\n1.168672 7.695544 1.309991\n-0.027254 1.104055 7.139453\nMg Fe O\n2 4 8\ndirect\n0.330031 0.144131 0.195904 Mg\n0.665419 0.832916 0.836336 Mg\n0.589875 0.199266 0.621088 Fe\n0.157661 0.477895 0.206898 Fe\n0.837816 0.499153 0.825329 Fe\n0.405599 0.777780 0.411144 Fe\n0.844440 0.701353 0.609932 O\n0.434270 0.378898 0.752658 O\n0.561206 0.598150 0.279568 O\n0.151031 0.275695 0.422300 O\n0.110277 0.021040 0.758520 O\n0.781699 0.343464 0.093232 O\n0.885186 0.956006 0.273709 O\n0.213770 0.633583 0.939000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.474953211159172,
"density_atomic": 0.09432428349313536,
"volume": 148.42413301786573,
"volume_molar": 6.384507294389649,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.3015634357142853,
"spacegroup": 12
},
{
"id": "jvasp-36440",
"created_at": "2022-09-04T14:37:29.652180Z",
"updated_at": "2022-09-04T14:37:29.652201Z",
"structure_string": "Mn4 Al2 O8\n1.0\n5.176610 0.042974 2.919083\n1.725039 4.880920 2.919083\n0.060234 0.042974 5.942618\nMn Al O\n4 2 8\ndirect\n0.000000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.624989 0.624989 0.624989 Al\n0.375011 0.375010 0.375011 Al\n0.249917 0.750009 0.750010 O\n0.249990 0.249989 0.750083 O\n0.249990 0.750082 0.249990 O\n0.250003 0.250002 0.250003 O\n0.750010 0.750009 0.249917 O\n0.750083 0.249989 0.249990 O\n0.750010 0.249916 0.750010 O\n0.749997 0.749996 0.749998 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.494207541597416,
"density_atomic": 0.09432328664136322,
"volume": 148.4257016322058,
"volume_molar": 6.38457476879218,
"formula_full": "Mn4 Al2 O8",
"formula_reduced": "Mn2AlO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.922865897536945,
"spacegroup": 227
},
{
"id": "jvasp-101882",
"created_at": "2022-09-04T14:36:54.869362Z",
"updated_at": "2022-09-04T14:36:54.869381Z",
"structure_string": "Sn1 H4 C3 O6\n1.0\n4.567388 -0.014961 -0.093348\n-0.650702 4.875326 -1.474005\n0.058160 -0.124099 6.705163\nSn H C O\n1 4 3 6\ndirect\n0.127067 0.133586 0.857375 Sn\n0.519581 0.656647 0.288288 H\n0.453769 0.450052 0.460371 H\n0.338418 0.604885 0.877794 H\n0.147400 0.956755 0.152849 H\n0.816188 0.347166 0.258329 C\n0.806484 0.773797 0.556942 C\n0.624432 0.553251 0.386045 C\n0.365511 0.421931 0.775967 O\n0.280678 0.927024 0.033740 O\n0.899084 0.398008 0.084859 O\n0.885320 0.157292 0.319390 O\n0.689192 0.937713 0.711450 O\n0.089294 0.804145 0.557518 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.8502683985737183,
"density_atomic": 0.0943226438921539,
"volume": 148.42671305956225,
"volume_molar": 6.384618275634386,
"formula_full": "Sn1 H4 C3 O6",
"formula_reduced": "SnH4(CO2)3",
"formula_anonymous": "AB3C4D6",
"energy_above_hull": 3.7528987642857135,
"spacegroup": 1
},
{
"id": "jvasp-58501",
"created_at": "2022-09-04T14:36:48.426371Z",
"updated_at": "2022-09-04T14:36:48.426402Z",
"structure_string": "Mn4 Al2 O8\n1.0\n5.176585 0.042849 2.918870\n1.724913 4.880936 2.918870\n0.060059 0.042849 5.942493\nMn Al O\n4 2 8\ndirect\n-0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.624993 0.624995 0.624994 Al\n0.375005 0.375007 0.375006 Al\n0.249943 0.750011 0.750009 O\n0.249990 0.249991 0.750056 O\n0.249989 0.750057 0.249990 O\n0.249983 0.249984 0.249983 O\n0.750008 0.750011 0.249944 O\n0.750056 0.249991 0.249990 O\n0.750009 0.249944 0.750010 O\n0.750015 0.750018 0.750017 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.49415551188589,
"density_atomic": 0.09432219465498992,
"volume": 148.42741998539108,
"volume_molar": 6.3846486842547305,
"formula_full": "Mn4 Al2 O8",
"formula_reduced": "Mn2AlO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.922865897536945,
"spacegroup": 227
},
{
"id": "jvasp-39138",
"created_at": "2022-09-04T14:38:16.950327Z",
"updated_at": "2022-09-04T14:38:16.950351Z",
"structure_string": "Sc1 V1 O3\n1.0\n3.756522 -0.000000 0.000000\n-0.000000 3.756522 0.000000\n-0.000000 -0.000000 3.756522\nSc V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sc",
"V",
"O"
],
"chemical_system": "O-Sc-V",
"density": 4.507532204069586,
"density_atomic": 0.0943218248466146,
"volume": 53.01000068786795,
"volume_molar": 6.384673716600753,
"formula_full": "Sc1 V1 O3",
"formula_reduced": "ScVO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.50163399,
"spacegroup": 221
},
{
"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"
],
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"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
},
{
"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,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"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",
"energy_above_hull": 1.5829343892857142,
"spacegroup": 12
},
{
"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",
"nsites": 14,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 3.6230597776325446,
"density_atomic": 0.0943048780380407,
"volume": 148.4546747873708,
"volume_molar": 6.385821057496929,
"formula_full": "Mo2 H4 O8",
"formula_reduced": "Mo(HO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.159858557142857,
"spacegroup": 1
},
{
"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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"C",
"O"
],
"chemical_system": "C-Ca-O",
"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
}
]
}