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{
"id": "jvasp-58507",
"created_at": "2022-09-04T14:37:04.629088Z",
"updated_at": "2022-09-04T14:37:04.629114Z",
"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n6.440294 -0.035624 -0.140366\n-0.143764 6.412876 -0.161935\n-0.035744 0.021590 6.416395\nCa Cu Ir O\n4 2 2 12\ndirect\n0.750000 0.602044 0.397956 Ca\n0.250000 0.397597 0.602402 Ca\n0.627676 0.737254 0.890096 Ca\n0.872324 0.109903 0.262745 Ca\n0.250001 0.852315 0.147685 Cu\n0.750000 0.184783 0.815216 Cu\n0.014505 0.497843 0.001660 Ir\n0.485495 -0.001660 0.502156 Ir\n0.054714 0.428498 0.293439 O\n0.445287 0.706561 0.571501 O\n0.720000 0.391428 0.034605 O\n0.780000 0.965395 0.608571 O\n0.292882 0.612690 0.966590 O\n0.951810 0.790594 0.110097 O\n0.040133 0.210577 0.899457 O\n0.459868 0.100543 0.789422 O\n0.573516 0.279569 0.438902 O\n0.548191 0.889903 0.209405 O\n0.207119 0.033409 0.387310 O\n0.926485 0.561098 0.720430 O\n",
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"formula_full": "Ca4 Cu2 Ir2 O12",
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"spacegroup": 5
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{
"id": "jvasp-104708",
"created_at": "2022-09-04T14:36:58.121951Z",
"updated_at": "2022-09-04T14:36:58.121983Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n3.745922 -0.058048 -4.747929\n-0.496329 3.713349 -4.747929\n0.051605 0.058048 6.047487\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500000 Fe\n0.626976 0.626976 -0.000001 Ge\n0.373023 0.373023 -0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Fe",
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],
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"density": 7.7258190737206744,
"density_atomic": 0.05811314464487589,
"volume": 86.03905416845953,
"volume_molar": 10.362785901194561,
"formula_full": "Nd1 Mn1 Fe1 Ge2",
"formula_reduced": "NdMnFeGe2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-52861",
"created_at": "2022-09-04T14:36:59.349962Z",
"updated_at": "2022-09-04T14:36:59.349975Z",
"structure_string": "H4 Pb4 Cl4 O4\n1.0\n4.039183 0.000000 0.000000\n-0.000000 7.105200 0.000000\n0.000000 0.000000 9.786385\nH Pb Cl O\n4 4 4 4\ndirect\n0.250000 0.720610 0.616838 H\n0.250000 0.220610 0.883163 H\n0.749999 0.279390 0.383163 H\n0.749999 0.779390 0.116838 H\n0.250000 0.294857 0.589448 Pb\n0.250000 0.794857 0.910552 Pb\n0.749999 0.705143 0.410552 Pb\n0.749999 0.205143 0.089448 Pb\n0.250000 0.056418 0.322155 Cl\n0.250000 0.556418 0.177845 Cl\n0.749999 0.943582 0.677845 Cl\n0.749999 0.443582 0.822156 Cl\n0.250000 0.630289 0.541145 O\n0.250000 0.130289 0.958856 O\n0.749999 0.369711 0.458856 O\n0.749999 0.869711 0.041145 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Pb",
"density": 6.140766391734091,
"density_atomic": 0.056967590195837664,
"volume": 280.86145025613246,
"volume_molar": 10.571169921876049,
"formula_full": "H4 Pb4 Cl4 O4",
"formula_reduced": "HPbClO",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.029007096875,
"spacegroup": 62
},
{
"id": "jvasp-28644",
"created_at": "2022-09-04T14:36:44.577549Z",
"updated_at": "2022-09-04T14:36:44.577581Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292711 0.000001 0.000000\n-1.646354 2.851540 0.000000\n-0.000001 0.000140 35.021028\nMo W Se S\n2 2 6 2\ndirect\n0.333369 0.666735 0.096673 Mo\n0.666648 0.333297 0.658253 Mo\n0.333330 0.666658 0.468862 W\n0.666653 0.333307 0.279126 W\n0.333321 0.666640 0.327536 Se\n0.333313 0.666624 0.706332 Se\n0.666669 0.333337 0.420452 Se\n0.666656 0.333311 0.517274 Se\n0.333329 0.666656 0.230724 Se\n0.333321 0.666641 0.610115 Se\n0.666699 0.333398 0.052875 S\n0.666698 0.333394 0.140525 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.54206725081851,
"density_atomic": 0.0364938092093661,
"volume": 328.8228951698528,
"volume_molar": 16.50181466519648,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.5943543333333325,
"spacegroup": 156
},
{
"id": "jvasp-28422",
"created_at": "2022-09-04T14:36:59.413795Z",
"updated_at": "2022-09-04T14:36:59.413815Z",
"structure_string": "Mo1 W1 Se2 S2\n1.0\n3.256182 -0.000037 0.000804\n-1.628116 2.819934 -0.000348\n-0.003781 -0.000236 12.984440\nMo W Se S\n1 1 2 2\ndirect\n0.332939 0.666950 0.050994 Mo\n0.667058 0.333046 0.550873 W\n0.666248 0.333618 0.920159 Se\n0.666291 0.333617 0.181828 Se\n0.333747 0.666378 0.670566 S\n0.333707 0.666380 0.431182 S\n",
"nsites": 6,
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"elements": [
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"S"
],
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"density": 6.989364611655633,
"density_atomic": 0.05032493576976111,
"volume": 119.22518942597911,
"volume_molar": 11.966514547681829,
"formula_full": "Mo1 W1 Se2 S2",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.668682105555556,
"spacegroup": 187
},
{
"id": "jvasp-10477",
"created_at": "2022-09-04T14:37:09.182316Z",
"updated_at": "2022-09-04T14:37:09.182327Z",
"structure_string": "Li2 Al2 Pd2 F12\n1.0\n2.512183 -4.351229 0.000000\n2.512183 4.351229 0.000000\n-0.000000 -0.000000 9.144785\nLi Al Pd F\n2 2 2 12\ndirect\n0.333332 0.666666 0.250000 Li\n0.666666 0.333332 0.750000 Li\n0.666666 0.333332 0.250000 Al\n0.333332 0.666666 0.750000 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.975202 0.346932 0.361691 F\n0.024797 0.371729 0.861691 F\n0.653067 0.628270 0.361691 F\n0.371729 0.346932 0.138308 F\n0.975202 0.628269 0.138308 F\n0.346932 0.371729 0.638308 F\n0.628269 0.975202 0.638308 F\n0.346932 0.975202 0.861691 F\n0.024797 0.653067 0.638308 F\n0.653067 0.024797 0.138308 F\n0.371729 0.024797 0.361691 F\n0.628270 0.653067 0.861691 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Al",
"Pd",
"F"
],
"chemical_system": "Al-F-Li-Pd",
"density": 4.224886315985273,
"density_atomic": 0.09003384495215545,
"volume": 199.92481726805417,
"volume_molar": 6.688752172252783,
"formula_full": "Li2 Al2 Pd2 F12",
"formula_reduced": "LiAlPdF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.108334466111111,
"spacegroup": 163
},
{
"id": "jvasp-50177",
"created_at": "2022-09-04T14:37:10.862981Z",
"updated_at": "2022-09-04T14:37:10.862993Z",
"structure_string": "Li2 Nb1 O1 F5\n1.0\n4.972771 -0.003652 0.013700\n-2.489548 4.312091 -0.027440\n0.012649 -0.021952 4.599575\nLi Nb O F\n2 1 1 5\ndirect\n0.319305 0.653021 0.491914 Li\n0.680700 0.333716 0.491907 Li\n-0.000002 0.974882 0.980215 Nb\n0.999999 0.685329 0.751264 O\n-0.000001 0.324373 0.257994 F\n0.326498 0.331778 0.756366 F\n0.325618 0.008620 0.256998 F\n0.674384 0.683007 0.256991 F\n0.673488 0.005276 0.756357 F\n",
"nsites": 9,
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"elements": [
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"Nb",
"O",
"F"
],
"chemical_system": "F-Li-Nb-O",
"density": 3.668258772961126,
"density_atomic": 0.09129264504527222,
"volume": 98.58406441764153,
"volume_molar": 6.596523473510497,
"formula_full": "Li2 Nb1 O1 F5",
"formula_reduced": "Li2NbOF5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 0.778457145833333,
"spacegroup": 8
},
{
"id": "jvasp-34736",
"created_at": "2022-09-04T14:37:11.006495Z",
"updated_at": "2022-09-04T14:37:11.006516Z",
"structure_string": "Ba2 Ag4 Hg4 O8\n1.0\n6.893174 0.000000 0.000000\n0.000000 6.893174 -0.000000\n0.000000 0.000000 7.097046\nBa Ag Hg O\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.250000 0.500000 Ag\n0.500000 0.000000 0.779732 Hg\n0.500000 0.000000 0.220268 Hg\n0.000000 0.500000 0.779732 Hg\n0.000000 0.500000 0.220268 Hg\n0.290612 0.209388 0.210747 O\n0.290612 0.790612 0.789254 O\n0.209388 0.709388 0.210747 O\n0.709388 0.209388 0.789254 O\n0.790612 0.290612 0.210747 O\n0.209388 0.290612 0.789254 O\n0.709388 0.790612 0.210747 O\n0.790612 0.709388 0.789254 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 8.05831477009764,
"density_atomic": 0.05337727547949422,
"volume": 337.2221575249753,
"volume_molar": 11.282218333368302,
"formula_full": "Ba2 Ag4 Hg4 O8",
"formula_reduced": "BaAg2(HgO2)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 125
},
{
"id": "jvasp-48144",
"created_at": "2022-09-04T14:37:04.524225Z",
"updated_at": "2022-09-04T14:37:04.524258Z",
"structure_string": "Li3 P2 W1 O8\n1.0\n5.026553 -0.010643 -0.017046\n-1.962762 -4.629093 0.002664\n-0.020720 0.009361 -6.111829\nLi P W O\n3 2 1 8\ndirect\n0.169030 0.338927 0.277007 Li\n0.502524 0.004567 0.499789 Li\n0.836058 0.670255 0.722573 Li\n0.151849 0.355148 0.761272 P\n0.853301 0.654084 0.238302 P\n0.502574 0.004617 0.999787 W\n0.745508 0.761571 0.436995 O\n0.755067 0.752118 0.022368 O\n0.257968 0.694540 0.760373 O\n0.812328 0.248706 0.760211 O\n0.192827 0.760533 0.239369 O\n0.747185 0.314695 0.239189 O\n0.250095 0.257131 0.977204 O\n0.259641 0.247661 0.562580 O\n",
"nsites": 14,
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],
"chemical_system": "Li-O-P-W",
"density": 4.603411791816554,
"density_atomic": 0.09835476009111496,
"volume": 142.3418651728755,
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"formula_full": "Li3 P2 W1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-49186",
"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
"nsites": 22,
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],
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"density": 4.289372607207274,
"density_atomic": 0.07543372936439384,
"volume": 291.6467233606565,
"volume_molar": 7.983352819412062,
"formula_full": "Ba2 Zn2 P4 O14",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 2
},
{
"id": "jvasp-10881",
"created_at": "2022-09-04T14:37:09.911258Z",
"updated_at": "2022-09-04T14:37:09.911287Z",
"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n5.639745 0.000000 1.322719\n2.819872 6.930288 0.661360\n0.023398 -0.000000 12.584830\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.804393 0.750000 0.391215 Rb\n0.445607 0.750000 0.108785 Rb\n0.195608 0.250000 0.608785 Rb\n0.554393 0.250000 0.891215 Rb\n0.625000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.125000 0.750000 0.750000 Cu\n0.875001 0.250000 0.250000 Cu\n0.822955 0.952394 0.636284 Se\n0.911632 0.547606 0.863716 Se\n0.224652 0.952394 0.863716 Se\n0.540763 0.547606 0.636284 Se\n0.459237 0.452394 0.363716 Se\n0.775349 0.047606 0.136284 Se\n0.088369 0.452394 0.136284 Se\n0.177046 0.047606 0.363716 Se\n",
"nsites": 16,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Rb-Se-Ta",
"density": 4.939555325713779,
"density_atomic": 0.032542528615892304,
"volume": 491.6643137616025,
"volume_molar": 18.505448150882344,
"formula_full": "Rb4 Ta2 Cu2 Se8",
"formula_reduced": "Rb2TaCuSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.327577889583333,
"spacegroup": 70
},
{
"id": "jvasp-107837",
"created_at": "2022-09-04T14:36:44.542381Z",
"updated_at": "2022-09-04T14:36:44.542400Z",
"structure_string": "Na2 Li1 Sb1 Cl6\n1.0\n6.250371 -0.000000 3.608653\n2.083457 5.892906 3.608653\n-0.000000 -0.000000 7.217306\nNa Li Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.742465 0.257536 0.257535 Cl\n0.257535 0.257536 0.742465 Cl\n0.257536 0.742465 0.742464 Cl\n0.257536 0.742465 0.257535 Cl\n0.742465 0.257536 0.742464 Cl\n0.742465 0.742465 0.257535 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.419895693632467,
"density_atomic": 0.03761746895271677,
"volume": 265.8339404112884,
"volume_molar": 16.008894079422312,
"formula_full": "Na2 Li1 Sb1 Cl6",
"formula_reduced": "Na2LiSbCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}