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{
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"results": [
{
"id": "jvasp-43059",
"created_at": "2022-09-04T14:38:10.686887Z",
"updated_at": "2022-09-04T14:38:10.686911Z",
"structure_string": "Li2 Cr6 O16\n1.0\n1.960487 4.573546 0.074813\n-0.017171 -0.011272 12.311334\n4.975981 -0.020480 0.074813\nLi Cr O\n2 6 16\ndirect\n-0.000001 0.000001 -0.000001 Li\n0.000000 0.499999 0.000000 Li\n0.641884 0.127659 0.641883 Cr\n0.641862 0.627645 0.641861 Cr\n0.358140 0.372353 0.358139 Cr\n0.358117 0.872341 0.358116 Cr\n0.000012 0.250006 0.000012 Cr\n-0.000012 0.749994 -0.000012 Cr\n0.780995 0.635024 0.268686 O\n0.781015 0.135037 0.268708 O\n0.731292 0.864963 0.218985 O\n0.731316 0.364975 0.219007 O\n0.268686 0.635024 0.780994 O\n0.268708 0.135037 0.781014 O\n0.228749 0.770733 0.228748 O\n0.259829 0.985836 0.259828 O\n0.771230 0.729253 0.771229 O\n0.771252 0.229268 0.771251 O\n0.219007 0.364975 0.731315 O\n0.259852 0.485848 0.259852 O\n0.740149 0.514150 0.740149 O\n0.740173 0.014165 0.740172 O\n0.228772 0.270745 0.228771 O\n0.218985 0.864963 0.731291 O\n",
"nsites": 24,
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"elements": [
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"Cr",
"O"
],
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"density": 3.442261919614233,
"density_atomic": 0.08550583736963434,
"volume": 280.682591251052,
"volume_molar": 7.042958639147415,
"formula_full": "Li2 Cr6 O16",
"formula_reduced": "LiCr3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.323447516666667,
"spacegroup": 12
},
{
"id": "jvasp-53402",
"created_at": "2022-09-04T14:38:10.685283Z",
"updated_at": "2022-09-04T14:38:10.685314Z",
"structure_string": "Rb2 Pb2 F6\n1.0\n6.502075 -0.096473 -0.107529\n3.041898 5.757647 -0.067285\n3.074421 1.783539 5.457110\nRb Pb F\n2 2 6\ndirect\n0.757215 0.787042 0.789361 Rb\n0.257209 0.287319 0.289065 Rb\n0.011753 0.042204 0.044193 Pb\n0.511748 0.542089 0.544320 Pb\n0.818321 0.376930 0.197063 F\n0.164644 0.849572 0.378747 F\n0.664628 0.876633 0.351692 F\n0.318498 0.695017 0.878967 F\n0.347007 0.194538 0.851925 F\n0.847117 0.349659 0.696583 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Rb",
"density": 5.582498108310224,
"density_atomic": 0.04807284226426186,
"volume": 208.0176567266164,
"volume_molar": 12.527116093730449,
"formula_full": "Rb2 Pb2 F6",
"formula_reduced": "RbPbF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.999999999890978e-06,
"spacegroup": 161
},
{
"id": "jvasp-44219",
"created_at": "2022-09-04T14:38:10.684432Z",
"updated_at": "2022-09-04T14:38:10.684452Z",
"structure_string": "Li1 Cr1 Co2 O6\n1.0\n2.856904 0.000794 -0.000629\n-0.001836 5.834908 0.078192\n-1.426509 -1.548788 5.872254\nLi Cr Co O\n1 1 2 6\ndirect\n0.666671 0.833290 0.333308 Li\n0.666536 0.333311 0.333339 Cr\n0.337931 0.659813 0.675788 Co\n0.995482 0.006880 0.990883 Co\n0.506089 0.221281 0.012044 O\n0.174269 0.563762 0.348633 O\n0.158943 0.102881 0.318046 O\n0.838510 0.876526 0.676922 O\n0.827326 0.445417 0.654622 O\n0.494888 0.790167 0.989743 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.611583120933323,
"density_atomic": 0.10180210369695475,
"volume": 98.22979719326895,
"volume_molar": 5.915536655241186,
"formula_full": "Li1 Cr1 Co2 O6",
"formula_reduced": "LiCr(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.0204220200000003,
"spacegroup": 12
},
{
"id": "jvasp-42998",
"created_at": "2022-09-04T14:38:10.680100Z",
"updated_at": "2022-09-04T14:38:10.680128Z",
"structure_string": "Mn6 O2 F10\n1.0\n0.000000 4.768295 -0.000825\n9.760868 0.000000 0.000000\n0.000000 -0.000636 -4.789031\nMn O F\n6 2 10\ndirect\n0.968820 0.000000 0.023462 Mn\n0.996594 0.657444 0.984206 Mn\n0.996594 0.342557 0.984206 Mn\n0.503399 0.157446 0.484211 Mn\n0.503399 0.842554 0.484211 Mn\n0.531173 0.500000 0.523451 Mn\n0.820946 0.500000 0.805679 O\n0.679045 0.000000 0.305679 O\n0.185919 0.823749 0.190347 F\n0.314082 0.323751 0.690347 F\n0.314082 0.676249 0.690347 F\n0.272073 0.000000 0.712439 F\n0.792084 0.832414 0.804657 F\n0.707911 0.667586 0.304656 F\n0.792084 0.167586 0.804657 F\n0.227919 0.500000 0.212438 F\n0.707911 0.332415 0.304656 F\n0.185919 0.176252 0.190347 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.109442251844891,
"density_atomic": 0.08075571954252728,
"volume": 222.89442905057527,
"volume_molar": 7.457231257568875,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
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"spacegroup": 31
},
{
"id": "jvasp-46461",
"created_at": "2022-09-04T14:38:10.678215Z",
"updated_at": "2022-09-04T14:38:10.678234Z",
"structure_string": "Li4 Cr2 Fe2 O8\n1.0\n-2.867713 0.000912 -0.002728\n-0.001555 -4.924232 0.009398\n1.424500 0.867096 9.530493\nLi Cr Fe O\n4 2 2 8\ndirect\n0.994888 -0.000028 -0.000385 Li\n0.746179 0.244738 0.502457 Li\n0.494865 0.499920 0.999602 Li\n0.243368 0.755375 0.496742 Li\n0.869678 0.624480 0.749159 Cr\n0.119967 0.375531 0.250048 Cr\n0.370123 0.124971 0.750053 Fe\n0.619517 0.875017 0.249142 Fe\n0.926693 0.306924 0.863249 O\n0.176256 0.056643 0.362683 O\n0.562667 0.189743 0.135391 O\n0.677077 0.561812 0.364331 O\n0.312553 0.438195 0.634876 O\n0.813379 0.943357 0.636510 O\n0.062951 0.693060 0.135947 O\n0.426974 0.810252 0.863812 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.582854743514303,
"density_atomic": 0.11888215522605423,
"volume": 134.58706203278385,
"volume_molar": 5.0656389502267265,
"formula_full": "Li4 Cr2 Fe2 O8",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5555633625,
"spacegroup": 12
},
{
"id": "jvasp-12698",
"created_at": "2022-09-04T14:38:10.675141Z",
"updated_at": "2022-09-04T14:38:10.675162Z",
"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-P",
"density": 3.088389317251133,
"density_atomic": 0.09786972133811776,
"volume": 194.1356298988458,
"volume_molar": 6.153221525169021,
"formula_full": "Ca2 Mn1 P2 H4 O10",
"formula_reduced": "Ca2MnP2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 2.785262320072595,
"spacegroup": 2
},
{
"id": "jvasp-44662",
"created_at": "2022-09-04T14:38:10.674527Z",
"updated_at": "2022-09-04T14:38:10.674551Z",
"structure_string": "Li4 Mn6 O12\n1.0\n4.894418 0.025044 -0.000000\n2.456448 4.269128 -0.000000\n0.000000 0.000000 9.992312\nLi Mn O\n4 6 12\ndirect\n0.500000 0.157971 0.750000 Li\n0.500001 0.342028 0.250000 Li\n0.500001 0.657972 0.750000 Li\n0.500001 0.842028 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.324937 0.337531 0.000000 Mn\n0.324937 0.837531 0.500000 Mn\n0.675064 0.162469 0.500000 Mn\n0.675065 0.662469 0.000000 Mn\n0.661408 0.335138 0.893079 O\n0.661408 0.003453 0.106921 O\n0.338593 0.664861 0.106921 O\n0.338593 0.496546 0.606921 O\n0.338593 0.164861 0.393080 O\n0.000000 0.168526 0.603493 O\n0.338593 -0.003454 0.893079 O\n0.000000 0.668526 0.896507 O\n0.000000 0.331474 0.103492 O\n0.661408 0.503453 0.393080 O\n0.000000 0.831474 0.396507 O\n0.661408 0.835138 0.606921 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.382281566991468,
"density_atomic": 0.1056810229700842,
"volume": 208.17360943059455,
"volume_molar": 5.698412629583201,
"formula_full": "Li4 Mn6 O12",
"formula_reduced": "Li2Mn3O6",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.966077520376175,
"spacegroup": 64
},
{
"id": "jvasp-18052",
"created_at": "2022-09-04T14:38:10.674472Z",
"updated_at": "2022-09-04T14:38:10.674509Z",
"structure_string": "Dy4 In2\n1.0\n2.676575 -4.635963 0.000000\n2.676575 4.635963 -0.000000\n0.000000 0.000000 6.661293\nDy In\n4 2\ndirect\n0.333332 0.666666 0.250000 Dy\n0.666666 0.333332 0.750000 Dy\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.666666 0.333332 0.250000 In\n0.333332 0.666666 0.750000 In\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.8357655096173,
"density_atomic": 0.03629471074830282,
"volume": 165.31334390867315,
"volume_molar": 16.59233710873864,
"formula_full": "Dy4 In2",
"formula_reduced": "Dy2In",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-39255",
"created_at": "2022-09-04T14:38:10.672694Z",
"updated_at": "2022-09-04T14:38:10.672723Z",
"structure_string": "Nd2 B8 Rh8\n1.0\n5.367000 0.000000 0.000000\n0.000000 5.367000 0.000000\n0.000000 0.000000 7.558718\nNd B Rh\n2 8 8\ndirect\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.167437 0.500000 0.348606 B\n0.500000 0.167437 0.651394 B\n0.500000 0.832563 0.651394 B\n0.832563 0.500000 0.348606 B\n0.000000 0.332563 0.848606 B\n0.667437 0.000000 0.151394 B\n0.332563 0.000000 0.151394 B\n0.000000 0.667437 0.848606 B\n0.500000 0.748376 0.356915 Rh\n0.000000 0.751624 0.143085 Rh\n0.000000 0.248376 0.143085 Rh\n0.248376 0.000000 0.856915 Rh\n0.751624 0.000000 0.856915 Rh\n0.251624 0.500000 0.643085 Rh\n0.748376 0.500000 0.643085 Rh\n0.500000 0.251624 0.356915 Rh\n",
"nsites": 18,
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"elements": [
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],
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"density": 9.138457120413007,
"density_atomic": 0.08267251916955322,
"volume": 217.72652122870198,
"volume_molar": 7.2843319890242855,
"formula_full": "Nd2 B8 Rh8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 137
},
{
"id": "jvasp-30258",
"created_at": "2022-09-04T14:38:10.666446Z",
"updated_at": "2022-09-04T14:38:10.666466Z",
"structure_string": "V2 O2 F6\n1.0\n4.594723 0.002392 -0.000954\n2.300320 6.523618 -0.100581\n-0.000218 1.687275 4.212460\nV O F\n2 2 6\ndirect\n0.031439 0.359106 0.050828 V\n0.390983 0.639304 0.447690 V\n0.160250 0.604784 0.722202 O\n0.766125 0.393561 0.776310 O\n0.367390 0.180156 0.971703 F\n0.363280 0.408902 0.326409 F\n0.143484 0.835922 0.112103 F\n0.547715 0.818064 0.527073 F\n0.772687 0.589585 0.172010 F\n0.980867 0.162675 0.386494 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.240495631483402,
"density_atomic": 0.07872895516361282,
"volume": 127.01807078752938,
"volume_molar": 7.64920701346146,
"formula_full": "V2 O2 F6",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
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"spacegroup": 5
},
{
"id": "jvasp-30063",
"created_at": "2022-09-04T14:38:10.665042Z",
"updated_at": "2022-09-04T14:38:10.665067Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n6.398494 0.000000 -0.583194\n0.000000 6.825768 0.000000\n-0.056381 0.000000 6.378833\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.393849 0.918814 0.189361 H\n0.893848 0.581187 0.689361 H\n0.606151 0.081187 0.810639 H\n0.106151 0.418814 0.310639 H\n0.108203 0.647338 0.370642 H\n0.608202 0.852663 0.870642 H\n0.891797 0.352663 0.629359 H\n0.391797 0.147338 0.129358 H\n0.236915 0.105288 0.584354 Cl\n0.736914 0.394712 0.084355 Cl\n0.263085 0.605289 0.915645 Cl\n0.763085 0.894712 0.415646 Cl\n0.809862 0.477019 0.608898 O\n0.057316 0.729210 0.842425 O\n0.557316 0.770790 0.342426 O\n0.942683 0.270790 0.157575 O\n0.442684 0.229210 0.657574 O\n0.451632 0.660459 0.782767 O\n0.951632 0.839542 0.282767 O\n0.548367 0.339541 0.217234 O\n0.048368 0.160459 0.717233 O\n0.190138 0.522982 0.391102 O\n0.690137 0.977019 0.891102 O\n0.309862 0.022982 0.108898 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Zn",
"density": 2.8196916824449034,
"density_atomic": 0.0934012826203996,
"volume": 278.3687682927107,
"volume_molar": 6.447599637871264,
"formula_full": "Zn2 H8 Cl4 O12",
"formula_reduced": "ZnH4(ClO3)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 2.160315348846154,
"spacegroup": 14
},
{
"id": "jvasp-44666",
"created_at": "2022-09-04T14:38:10.664916Z",
"updated_at": "2022-09-04T14:38:10.664937Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n-0.011682 4.074254 4.074254\n4.074254 -0.011682 4.074254\n4.074254 4.074254 -0.011682\nLi Mn Fe O\n1 3 2 8\ndirect\n0.124481 0.124481 0.124481 Li\n0.498753 0.498753 0.003954 Mn\n0.003954 0.498753 0.498753 Mn\n0.498753 0.003954 0.498753 Mn\n0.499166 0.499166 0.499166 Fe\n0.875954 0.875954 0.875954 Fe\n0.711956 0.261748 0.261748 O\n0.262020 0.262020 0.262020 O\n0.261748 0.711956 0.261748 O\n0.261748 0.261748 0.711956 O\n0.739230 0.739230 0.283063 O\n0.739230 0.283063 0.739230 O\n0.283063 0.739230 0.739230 O\n0.739941 0.739941 0.739941 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 5.029418949793117,
"density_atomic": 0.10305994042607734,
"volume": 135.84327666133183,
"volume_molar": 5.84333809538688,
"formula_full": "Li1 Mn3 Fe2 O8",
"formula_reduced": "LiMn3(FeO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.367415051724138,
"spacegroup": 160
}
]
}