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{
"id": "jvasp-29495",
"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
"nsites": 22,
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],
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"volume": 501.9596672389305,
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"formula_full": "Cu4 As8 S6 Cl4",
"formula_reduced": "Cu2As4S3Cl2",
"formula_anonymous": "A2B2C3D4",
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"spacegroup": 11
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{
"id": "jvasp-46743",
"created_at": "2022-09-04T14:38:00.738393Z",
"updated_at": "2022-09-04T14:38:00.738407Z",
"structure_string": "Li3 Mn1 Si2 O7\n1.0\n4.620770 -0.002577 0.006402\n-2.296266 4.695438 -0.028869\n-0.089609 -1.266567 6.618418\nLi Mn Si O\n3 1 2 7\ndirect\n0.708347 0.416020 0.151304 Li\n0.845918 0.714112 0.550149 Li\n0.283938 0.570148 0.832348 Li\n-0.006751 -0.005534 0.006633 Mn\n0.585492 0.163311 0.713549 Si\n0.436123 0.835610 0.289579 Si\n0.755212 0.083776 0.204234 O\n0.891002 0.457162 0.692228 O\n0.367923 0.235274 0.889798 O\n0.689010 0.921657 0.785574 O\n0.515060 0.579366 0.329453 O\n0.338730 0.986279 0.501922 O\n0.130914 0.742708 0.115170 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density_atomic": 0.09064921900129627,
"volume": 143.40995039145457,
"volume_molar": 6.6433454433996655,
"formula_full": "Li3 Mn1 Si2 O7",
"formula_reduced": "Li3MnSi2O7",
"formula_anonymous": "AB2C3D7",
"energy_above_hull": 2.595392995490716,
"spacegroup": 1
},
{
"id": "jvasp-29151",
"created_at": "2022-09-04T14:37:39.222120Z",
"updated_at": "2022-09-04T14:37:39.222146Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.444021 -0.000009 0.000033\n-1.722018 2.982620 -0.000141\n0.000357 -0.001550 36.292358\nTe Mo W Se\n4 2 2 4\ndirect\n0.333327 0.666733 0.716705 Te\n0.666650 0.333279 0.413714 Te\n0.666699 0.333424 0.516691 Te\n0.333306 0.666667 0.614286 Te\n0.333342 0.666624 0.096705 Mo\n0.666654 0.333370 0.665541 Mo\n0.333337 0.666681 0.465192 W\n0.666663 0.333316 0.275479 W\n0.333340 0.666695 0.320738 Se\n0.666668 0.333248 0.051692 Se\n0.666699 0.333355 0.141765 Se\n0.333310 0.666607 0.230241 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.1726465212526325,
"density_atomic": 0.03218866753547731,
"volume": 372.8020113530324,
"volume_molar": 18.70888489982566,
"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.3787163611111115,
"spacegroup": 156
},
{
"id": "jvasp-109746",
"created_at": "2022-09-04T14:38:03.686883Z",
"updated_at": "2022-09-04T14:38:03.686917Z",
"structure_string": "Ga2 Cu1 Ag1 S4\n1.0\n5.044293 0.022367 -4.277983\n-1.067768 4.930037 -4.277983\n-0.017959 -0.022367 6.614054\nGa Cu Ag S\n2 1 1 4\ndirect\n0.749999 0.250000 0.500000 Ga\n0.500000 0.500001 0.000001 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Ag\n0.648363 0.615277 0.498837 S\n0.116439 0.149526 0.501162 S\n0.850473 0.351637 0.966913 S\n0.384723 0.883561 0.033088 S\n",
"nsites": 8,
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"elements": [
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"Ag",
"S"
],
"chemical_system": "Ag-Cu-Ga-S",
"density": 4.4549430519819575,
"density_atomic": 0.048876447307303346,
"volume": 163.67801754700372,
"volume_molar": 12.32115076232258,
"formula_full": "Ga2 Cu1 Ag1 S4",
"formula_reduced": "Ga2CuAgS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.799904045,
"spacegroup": 82
},
{
"id": "jvasp-29499",
"created_at": "2022-09-04T14:37:53.446089Z",
"updated_at": "2022-09-04T14:37:53.446106Z",
"structure_string": "Cd2 Bi2 S4 Br2\n1.0\n4.058357 -0.000000 0.000000\n-2.029178 6.541732 -0.148550\n0.000000 -0.041374 9.562708\nCd Bi S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.279031 0.558062 0.698607 Bi\n0.720970 0.441939 0.301394 Bi\n0.355630 0.711259 0.444774 S\n0.918481 0.836962 0.745438 S\n0.644371 0.288742 0.555227 S\n0.081519 0.163038 0.254562 S\n0.359340 0.718679 0.071206 Br\n0.640661 0.281321 0.928794 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"S",
"Br"
],
"chemical_system": "Bi-Br-Cd-S",
"density": 6.089027762142555,
"density_atomic": 0.03939297499431948,
"volume": 253.8523683840079,
"volume_molar": 15.287346946678692,
"formula_full": "Cd2 Bi2 S4 Br2",
"formula_reduced": "CdBiS2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-46810",
"created_at": "2022-09-04T14:38:00.345188Z",
"updated_at": "2022-09-04T14:38:00.345211Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n0.000000 5.556582 -0.000000\n2.858245 -2.778291 3.950957\n5.716490 0.000000 0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.369641 0.239280 0.380359 P\n0.630359 0.760721 0.619641 P\n0.260849 0.021698 0.263656 O\n0.739151 0.978303 0.285356 O\n0.260648 0.478590 0.260705 O\n0.717941 0.478590 0.260705 O\n0.260849 0.021698 0.714644 O\n0.739151 0.978303 0.736345 O\n0.282059 0.521411 0.739295 O\n0.739352 0.521411 0.739295 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.250115538954011,
"density_atomic": 0.11155487573031492,
"volume": 125.49877276404438,
"volume_molar": 5.3983662485166395,
"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.062530271428572,
"spacegroup": 74
},
{
"id": "jvasp-24911",
"created_at": "2022-09-04T14:37:43.825430Z",
"updated_at": "2022-09-04T14:37:43.825456Z",
"structure_string": "Ca4 Ga4 B4 O16\n1.0\n5.896721 0.000000 0.000000\n0.000000 7.354268 -3.942112\n0.000000 -0.004292 8.822984\nCa Ga B O\n4 4 4 16\ndirect\n0.899702 0.448096 0.180885 Ca\n0.399703 0.732789 0.180885 Ca\n0.899702 0.551904 0.819115 Ca\n0.399703 0.267212 0.819115 Ca\n0.627509 0.224748 0.411633 Ga\n0.127509 0.813116 0.588367 Ga\n0.127509 0.186885 0.411633 Ga\n0.627509 0.775252 0.588367 Ga\n0.358463 0.651821 0.784710 B\n0.858463 0.132889 0.784710 B\n0.358463 0.348180 0.215290 B\n0.858463 0.867111 0.215290 B\n0.166564 0.719166 0.742595 O\n0.666564 0.023429 0.742594 O\n0.882780 0.309549 0.543644 O\n0.075887 0.064156 0.729602 O\n0.666564 0.976572 0.257406 O\n0.575886 0.334553 0.270398 O\n0.382780 0.234095 0.543643 O\n0.323095 0.428798 0.113533 O\n0.075887 0.935844 0.270398 O\n0.323095 0.571203 0.886467 O\n0.823095 0.315267 0.886467 O\n0.882780 0.690451 0.456357 O\n0.823095 0.684734 0.113533 O\n0.166564 0.280834 0.257406 O\n0.382780 0.765906 0.456357 O\n0.575886 0.665448 0.729602 O\n",
"nsites": 28,
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],
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"density": 3.205613112794988,
"density_atomic": 0.07319910435761258,
"volume": 382.5183415251453,
"volume_molar": 8.227068914093492,
"formula_full": "Ca4 Ga4 B4 O16",
"formula_reduced": "CaGaBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.7777070469047624,
"spacegroup": 37
},
{
"id": "jvasp-57813",
"created_at": "2022-09-04T14:37:52.681256Z",
"updated_at": "2022-09-04T14:37:52.681273Z",
"structure_string": "Ta1 Bi4 Cl1 O8\n1.0\n3.908216 0.000000 -0.000000\n-0.000000 3.908216 0.000000\n-0.000000 -0.000000 14.112960\nTa Bi Cl O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500001 0.500001 0.181973 Bi\n0.500001 0.500001 0.818027 Bi\n0.000000 0.000000 0.638813 Bi\n0.000000 0.000000 0.361187 Bi\n0.500001 0.500001 0.500000 Cl\n0.000000 0.000000 0.142555 O\n0.000000 0.500001 0.283599 O\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n0.500001 0.000000 0.283599 O\n0.000000 0.500001 0.716401 O\n0.500001 0.000000 0.716401 O\n0.000000 0.000000 0.857445 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.092279603284583,
"density_atomic": 0.06494605983268031,
"volume": 215.56350048129198,
"volume_molar": 9.2725267329762,
"formula_full": "Ta1 Bi4 Cl1 O8",
"formula_reduced": "TaBi4ClO8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 123
},
{
"id": "jvasp-28555",
"created_at": "2022-09-04T14:37:59.665531Z",
"updated_at": "2022-09-04T14:37:59.665552Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.234674 -0.000000 -0.000001\n-1.617338 2.801304 -0.000015\n-0.000007 -0.000180 29.721439\nMo W Se S\n2 1 2 4\ndirect\n0.333310 0.666622 0.115671 Mo\n0.666686 0.333376 0.346963 Mo\n0.333309 0.666621 0.578317 W\n0.666640 0.333283 0.520568 Se\n0.666648 0.333299 0.635923 Se\n0.333355 0.666714 0.399197 S\n0.666641 0.333284 0.063577 S\n0.666647 0.333296 0.167888 S\n0.333349 0.666702 0.294735 S\n",
"nsites": 9,
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],
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"density_atomic": 0.03341811258530364,
"volume": 269.31503019586904,
"volume_molar": 18.02058911803526,
"formula_full": "Mo2 W1 Se2 S4",
"formula_reduced": "Mo2W(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.894385392592592,
"spacegroup": 156
},
{
"id": "jvasp-41340",
"created_at": "2022-09-04T14:37:39.224007Z",
"updated_at": "2022-09-04T14:37:39.224034Z",
"structure_string": "Ba2 Yb2 Cd2 Sb4\n1.0\n4.742325 -0.000000 -0.000000\n0.000000 -0.000000 7.395827\n2.371162 -9.379123 -0.000000\nYb Ba Cd Sb\n2 2 2 4\ndirect\n0.480598 0.222214 0.038807 Yb\n0.519403 0.722215 0.961193 Yb\n0.302420 0.526541 0.395162 Ba\n0.697580 0.026539 0.604838 Ba\n0.906424 0.892470 0.187150 Cd\n0.093576 0.392469 0.812849 Cd\n0.940694 0.500823 0.118615 Sb\n0.333841 0.013814 0.332319 Sb\n0.666160 0.513815 0.667679 Sb\n0.059308 0.000822 0.881384 Sb\n",
"nsites": 10,
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],
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"density_atomic": 0.030399028969964118,
"volume": 328.9578759203309,
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"formula_full": "Ba2 Yb2 Cd2 Sb4",
"formula_reduced": "BaYbCdSb2",
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"energy_above_hull": 0.0,
"spacegroup": 36
},
{
"id": "jvasp-45233",
"created_at": "2022-09-04T14:38:00.601048Z",
"updated_at": "2022-09-04T14:38:00.601067Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n5.084593 -0.151905 0.000000\n2.088683 4.638272 -0.000000\n-3.586639 -2.243183 2.824946\nLi Cr Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500001 Li\n0.500000 0.499999 -0.000000 Li\n0.750000 0.250000 0.500001 Cr\n0.000000 0.000000 0.000000 Fe\n0.513457 0.013457 0.500001 O\n0.235484 0.235484 -0.000000 O\n0.986543 0.486543 0.500001 O\n0.764515 0.764514 -0.000000 O\n",
"nsites": 8,
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],
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"volume": 67.51905337034742,
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"formula_full": "Li2 Cr1 Fe1 O4",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5589096125,
"spacegroup": 119
},
{
"id": "jvasp-45798",
"created_at": "2022-09-04T14:38:03.379815Z",
"updated_at": "2022-09-04T14:38:03.379836Z",
"structure_string": "Li3 Mn3 Fe2 O10\n1.0\n4.951991 -0.016887 0.021820\n0.789052 4.977116 -0.024929\n2.386367 1.997711 6.787453\nLi Mn Fe O\n3 3 2 10\ndirect\n0.221515 0.501213 0.572683 Li\n0.500000 -0.000000 0.500000 Li\n0.778486 0.498788 0.427316 Li\n-0.000000 0.500000 -0.000000 Mn\n0.686767 0.005775 0.108370 Mn\n0.313233 0.994225 0.891630 Mn\n0.105907 -0.000282 0.310571 Fe\n0.894094 0.000281 0.689429 Fe\n0.875212 0.775508 0.538226 O\n0.784481 0.237370 0.236871 O\n0.547388 0.211608 0.662677 O\n0.452612 0.788392 0.337322 O\n0.036078 0.778570 0.140442 O\n0.124789 0.224492 0.461773 O\n0.346080 0.213836 0.055877 O\n0.653921 0.786165 0.944122 O\n0.215519 0.762630 0.763128 O\n0.963922 0.221430 0.859557 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.5364058908879965,
"density_atomic": 0.10752613629359326,
"volume": 167.4011605034533,
"volume_molar": 5.600629732995267,
"formula_full": "Li3 Mn3 Fe2 O10",
"formula_reduced": "Li3Mn3(FeO5)2",
"formula_anonymous": "A2B3C3D10",
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}
]
}