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{
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"results": [
{
"id": "jvasp-46433",
"created_at": "2022-09-04T14:38:27.434442Z",
"updated_at": "2022-09-04T14:38:27.434463Z",
"structure_string": "Li4 Al1 Cr3 O8\n1.0\n1.453845 0.839378 4.754534\n5.815128 -0.000624 0.000190\n-2.908105 5.036973 0.000002\nLi Al Cr O\n4 1 3 8\ndirect\n0.997912 0.999611 0.499805 Li\n0.002087 0.000391 0.000196 Li\n-0.000000 0.500001 0.498410 Li\n0.000000 0.500000 0.001590 Li\n0.500000 0.500001 0.250001 Al\n0.499999 0.000001 0.750000 Cr\n0.500000 0.000001 0.250000 Cr\n0.499999 0.500001 0.750000 Cr\n0.273178 0.242169 0.621083 O\n0.722623 0.264241 0.889846 O\n0.278576 0.250902 0.125450 O\n0.722623 0.264239 0.374393 O\n0.277376 0.735762 0.610154 O\n0.726821 0.757834 0.878917 O\n0.277376 0.735762 0.125608 O\n0.721423 0.749100 0.374551 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"density": 4.039218911513381,
"density_atomic": 0.11489889360312404,
"volume": 139.25286395938775,
"volume_molar": 5.241252174978524,
"formula_full": "Li4 Al1 Cr3 O8",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
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{
"id": "jvasp-25022",
"created_at": "2022-09-04T14:38:27.456289Z",
"updated_at": "2022-09-04T14:38:27.456302Z",
"structure_string": "Nd5 As2 Cl1 O10\n1.0\n5.421912 0.000057 1.833134\n2.176865 6.031681 2.496569\n0.010420 0.042824 8.904590\nNd As Cl O\n5 2 1 10\ndirect\n0.500735 0.705755 0.292783 Nd\n0.253415 0.363177 0.130008 Nd\n0.000000 0.000000 0.000000 Nd\n0.746584 0.636822 0.869992 Nd\n0.499264 0.294244 0.707217 Nd\n0.213819 0.968261 0.604091 As\n0.786180 0.031739 0.395909 As\n-0.000000 0.500000 0.500000 Cl\n0.132509 0.325477 0.915799 O\n0.376593 0.966320 0.751777 O\n0.626216 0.325474 0.915798 O\n0.373783 0.674526 0.084202 O\n0.867490 0.674523 0.084201 O\n0.359111 0.683164 0.598663 O\n0.905316 0.966315 0.751786 O\n0.623406 0.033680 0.248223 O\n0.640888 0.316835 0.401337 O\n0.094683 0.033685 0.248214 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-Nd-O",
"density": 6.092409653885938,
"density_atomic": 0.06192293946942861,
"volume": 290.6838750587189,
"volume_molar": 9.725217845921437,
"formula_full": "Nd5 As2 Cl1 O10",
"formula_reduced": "Nd5As2ClO10",
"formula_anonymous": "AB2C5D10",
"energy_above_hull": 2.4192088926388893,
"spacegroup": 12
},
{
"id": "jvasp-25585",
"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
"nsites": 39,
"nelements": 5,
"elements": [
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"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-O-Si",
"density": 2.955413297220228,
"density_atomic": 0.0850272389897809,
"volume": 458.6765425217119,
"volume_molar": 7.08260180096378,
"formula_full": "Ca2 Mg5 Si8 O22 F2",
"formula_reduced": "Ca2Mg5Si8(O11F)2",
"formula_anonymous": "A2B2C5D8E22",
"energy_above_hull": 2.335804421923077,
"spacegroup": 12
},
{
"id": "jvasp-108173",
"created_at": "2022-09-04T14:38:27.580486Z",
"updated_at": "2022-09-04T14:38:27.580507Z",
"structure_string": "Mn2 Cd1 N2\n1.0\n3.028691 0.021016 0.933847\n-1.687114 2.694418 -0.000000\n0.245321 0.153608 8.016272\nMn Cd N\n2 1 2\ndirect\n0.540789 0.270394 0.114467 Mn\n0.459213 0.729608 0.885533 Mn\n0.000000 0.000000 0.500000 Cd\n0.834820 0.417411 0.845889 N\n0.165182 0.582592 0.154111 N\n",
"nsites": 5,
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"elements": [
"Mn",
"Cd",
"N"
],
"chemical_system": "Cd-Mn-N",
"density": 6.409925374947546,
"density_atomic": 0.07711026231384874,
"volume": 64.84221230696056,
"volume_molar": 7.809778594046416,
"formula_full": "Mn2 Cd1 N2",
"formula_reduced": "Mn2CdN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.559802146551724,
"spacegroup": 12
},
{
"id": "jvasp-109679",
"created_at": "2022-09-04T14:38:27.640108Z",
"updated_at": "2022-09-04T14:38:27.640144Z",
"structure_string": "Te1 I4\n1.0\n7.573108 0.050663 2.209264\n6.327580 4.161281 2.209264\n-0.830926 -0.251773 6.394863\nTe I\n1 4\ndirect\n0.000000 0.000000 0.000000 Te\n0.157525 0.157525 0.219819 I\n0.589047 0.589047 0.697423 I\n0.842475 0.842474 0.780179 I\n0.410952 0.410952 0.302575 I\n",
"nsites": 5,
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"elements": [
"Te",
"I"
],
"chemical_system": "I-Te",
"density": 5.078121603620699,
"density_atomic": 0.024071396655246043,
"volume": 207.71540893994268,
"volume_molar": 25.017828613145944,
"formula_full": "Te1 I4",
"formula_reduced": "TeI4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-119248",
"created_at": "2022-09-04T14:38:28.203105Z",
"updated_at": "2022-09-04T14:38:28.203126Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n5.153546 -0.013083 -2.566766\n1.957263 6.225366 0.669987\n0.046528 0.029919 6.549613\nLi V O F\n8 4 8 4\ndirect\n1.000000 0.666672 0.333335 Li\n0.499999 0.666671 0.333335 Li\n0.250001 0.666671 0.833335 Li\n0.750002 0.666672 0.833335 Li\n0.243017 -0.000967 0.485447 Li\n0.743017 -0.000968 0.485446 Li\n0.256984 0.334310 0.181224 Li\n0.756983 0.334310 0.181224 Li\n0.498284 0.015781 0.004427 V\n0.501715 0.317563 0.662242 V\n0.998281 0.015779 0.004428 V\n0.001721 0.317565 0.662240 V\n0.871061 0.991064 0.237636 O\n0.371060 0.991063 0.237638 O\n0.128938 0.342282 0.429032 O\n0.628938 0.342282 0.429029 O\n0.629191 0.000419 0.758561 O\n0.129190 0.000417 0.758561 O\n0.370809 0.332927 0.908106 O\n0.870810 0.332930 0.908107 O\n0.378904 0.660600 0.588089 F\n0.121096 0.672746 0.078580 F\n0.621097 0.672745 0.078580 F\n0.878903 0.660599 0.588089 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.64966067018032,
"density_atomic": 0.11385928257595253,
"volume": 210.78650292733255,
"volume_molar": 5.289108295568953,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.4865035804166675,
"spacegroup": 12
},
{
"id": "jvasp-56751",
"created_at": "2022-09-04T14:38:27.797045Z",
"updated_at": "2022-09-04T14:38:27.797064Z",
"structure_string": "Yb4 Mn2 Sn5\n1.0\n4.401534 0.000000 -1.194115\n-0.570998 7.371637 -2.104708\n-0.045524 -0.127397 8.541330\nYb Mn Sn\n4 2 5\ndirect\n0.919188 0.133153 0.838376 Yb\n0.851788 0.557576 0.703576 Yb\n0.080812 0.866847 0.161623 Yb\n0.148211 0.442424 0.296424 Yb\n0.274857 0.894598 0.549714 Mn\n0.725143 0.105402 0.450285 Mn\n0.428120 0.838767 0.856238 Sn\n0.300399 0.256251 0.600798 Sn\n0.499999 0.500000 -0.000000 Sn\n0.571880 0.161233 0.143761 Sn\n0.699601 0.743749 0.399201 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Yb",
"density": 8.412666685086663,
"density_atomic": 0.03993196095718359,
"volume": 275.4685654379602,
"volume_molar": 15.081004327478794,
"formula_full": "Yb4 Mn2 Sn5",
"formula_reduced": "Yb4Mn2Sn5",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 0.7761723438871477,
"spacegroup": 12
},
{
"id": "jvasp-119233",
"created_at": "2022-09-04T14:38:27.820782Z",
"updated_at": "2022-09-04T14:38:27.820808Z",
"structure_string": "Zn8 Fe3 N8\n1.0\n10.326353 -0.047850 3.816967\n0.586841 3.384025 -0.000000\n0.178175 -0.030898 7.826872\nZn Fe N\n8 3 8\ndirect\n0.110403 0.944800 0.699320 Zn\n0.889596 0.055201 0.300680 Zn\n0.638729 0.680636 0.511279 Zn\n0.361270 0.319364 0.488722 Zn\n0.836568 0.581715 0.888033 Zn\n0.163431 0.418286 0.111967 Zn\n0.600076 0.199961 0.852213 Zn\n0.399923 0.800039 0.147788 Zn\n0.632548 0.183726 0.198941 Fe\n0.367451 0.816275 0.801060 Fe\n-0.000000 0.500000 0.500000 Fe\n0.260472 0.869765 0.039802 N\n0.739528 0.130235 0.960199 N\n0.308386 0.845808 0.613489 N\n0.691614 0.154193 0.386511 N\n0.539967 0.730017 0.784957 N\n0.460032 0.269984 0.215044 N\n0.021902 0.489050 0.725154 N\n0.978097 0.510951 0.274846 N\n",
"nsites": 19,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-N-Zn",
"density": 4.913028446042693,
"density_atomic": 0.07001863443459275,
"volume": 271.35633468757055,
"volume_molar": 8.600768650559056,
"formula_full": "Zn8 Fe3 N8",
"formula_reduced": "Zn8Fe3N8",
"formula_anonymous": "A3B8C8",
"energy_above_hull": 2.5887287210526315,
"spacegroup": 12
},
{
"id": "jvasp-26814",
"created_at": "2022-09-04T14:38:27.910252Z",
"updated_at": "2022-09-04T14:38:27.910267Z",
"structure_string": "Ba1 Zr1 P2 O8\n1.0\n5.044597 -0.030622 0.249058\n2.210465 4.534617 0.249058\n0.027268 0.016928 7.934072\nBa Zr P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Zr\n0.634076 0.634078 0.221043 P\n0.365923 0.365924 0.778957 P\n0.313347 0.313348 0.599410 O\n0.686652 0.686654 0.400590 O\n0.767473 0.296877 0.191498 O\n0.296875 0.767474 0.191498 O\n0.769086 0.769087 0.082548 O\n0.232527 0.703125 0.808502 O\n0.230913 0.230914 0.917452 O\n0.703124 0.232528 0.808502 O\n",
"nsites": 12,
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"elements": [
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"Zr",
"P",
"O"
],
"chemical_system": "Ba-O-P-Zr",
"density": 3.8185116093931724,
"density_atomic": 0.065938234467019,
"volume": 181.98849418696767,
"volume_molar": 9.133002739119677,
"formula_full": "Ba1 Zr1 P2 O8",
"formula_reduced": "BaZr(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.7312416225,
"spacegroup": 12
},
{
"id": "jvasp-109564",
"created_at": "2022-09-04T14:38:27.914616Z",
"updated_at": "2022-09-04T14:38:27.914647Z",
"structure_string": "Mg4 Sc2\n1.0\n5.916812 0.011040 1.546102\n5.054756 3.075423 1.546102\n-0.025598 -0.007201 7.604390\nMg Sc\n4 2\ndirect\n0.029220 0.029220 0.693960 Mg\n0.305417 0.305417 0.642089 Mg\n0.694583 0.694582 0.357911 Mg\n0.970781 0.970779 0.306039 Mg\n0.361530 0.361530 0.026088 Sc\n0.638470 0.638470 0.973911 Sc\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.2504108890494097,
"density_atomic": 0.0434526555345573,
"volume": 138.08131922405255,
"volume_molar": 13.859085678228974,
"formula_full": "Mg4 Sc2",
"formula_reduced": "Mg2Sc",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-108946",
"created_at": "2022-09-04T14:38:28.147603Z",
"updated_at": "2022-09-04T14:38:28.147627Z",
"structure_string": "Ce2 Ga2 Ag2\n1.0\n4.602824 0.016107 3.465788\n2.201990 4.041965 3.465788\n-0.000016 -0.000009 7.233512\nCe Ga Ag\n2 2 2\ndirect\n0.526296 0.526299 0.710659 Ce\n0.473701 0.473703 0.289342 Ce\n0.841991 0.841995 0.118716 Ga\n0.158006 0.158007 0.881285 Ga\n0.174560 0.174561 0.282678 Ag\n0.825437 0.825441 0.717323 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ce-Ga",
"density": 7.8553906939917075,
"density_atomic": 0.04466968501220009,
"volume": 134.31928159693297,
"volume_molar": 13.481493675980133,
"formula_full": "Ce2 Ga2 Ag2",
"formula_reduced": "CeGaAg",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2911083616666667,
"spacegroup": 12
},
{
"id": "jvasp-108768",
"created_at": "2022-09-04T14:38:28.198523Z",
"updated_at": "2022-09-04T14:38:28.198538Z",
"structure_string": "K1 Na4 Cl5\n1.0\n6.198670 0.000261 3.324887\n4.878707 3.823836 3.324887\n-0.015176 -0.005239 9.995992\nK Na Cl\n1 4 5\ndirect\n0.000000 0.000000 0.000000 K\n0.596682 0.596682 0.598662 Na\n0.201295 0.201295 0.207816 Na\n0.798705 0.798706 0.792184 Na\n0.403318 0.403318 0.401339 Na\n0.205630 0.205631 0.685696 Cl\n0.794369 0.794370 0.314305 Cl\n0.390124 0.390125 0.888249 Cl\n-0.000000 -0.000000 0.500000 Cl\n0.609875 0.609876 0.111751 Cl\n",
"nsites": 10,
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"elements": [
"K",
"Na",
"Cl"
],
"chemical_system": "Cl-K-Na",
"density": 2.1590274906490974,
"density_atomic": 0.04217004156279984,
"volume": 237.1351705951712,
"volume_molar": 14.280613764707338,
"formula_full": "K1 Na4 Cl5",
"formula_reduced": "KNa4Cl5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.000601,
"spacegroup": 12
}
]
}