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{
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{
"id": "jvasp-99128",
"created_at": "2022-09-04T14:36:14.665174Z",
"updated_at": "2022-09-04T14:36:14.665198Z",
"structure_string": "Ba4 Zn2 Si4 O14\n1.0\n6.703542 0.004534 -1.544422\n-2.014428 6.393713 -1.544422\n0.004138 0.005645 8.523321\nBa Zn Si O\n4 2 4 14\ndirect\n0.816663 0.731349 0.026330 Ba\n0.731349 0.816663 0.526330 Ba\n0.268650 0.183336 0.473670 Ba\n0.183336 0.268651 0.973670 Ba\n0.741000 0.258999 0.250000 Zn\n0.258999 0.741000 0.750000 Zn\n0.167862 0.604023 0.362611 Si\n0.395976 0.832137 0.137390 Si\n0.832137 0.395976 0.637390 Si\n0.604024 0.167863 0.862611 Si\n0.759210 0.023236 0.867049 O\n0.618452 0.325315 0.044487 O\n0.976764 0.240790 0.632951 O\n0.674685 0.381547 0.455514 O\n0.041849 0.355314 0.263912 O\n0.665273 0.334727 0.750000 O\n0.355315 0.041850 0.763912 O\n0.334727 0.665272 0.250000 O\n0.240790 0.976764 0.132951 O\n0.023236 0.759209 0.367049 O\n0.958150 0.644685 0.736088 O\n0.381548 0.674685 0.955514 O\n0.644685 0.958150 0.236088 O\n0.325315 0.618452 0.544487 O\n",
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],
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"formula_full": "Ba4 Zn2 Si4 O14",
"formula_reduced": "Ba2ZnSi2O7",
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{
"id": "jvasp-100887",
"created_at": "2022-09-04T14:36:37.369021Z",
"updated_at": "2022-09-04T14:36:37.369042Z",
"structure_string": "Rb2 Cu1 Pd1 F6\n1.0\n5.134731 -0.000000 2.964538\n1.711577 4.841071 2.964538\n-0.000000 -0.000000 5.929077\nRb Cu Pd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750001 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pd\n0.256156 0.256156 0.743844 F\n0.256157 0.743843 0.743844 F\n0.743844 0.743843 0.256157 F\n0.256157 0.743843 0.256157 F\n0.743844 0.256156 0.743844 F\n0.743844 0.256156 0.256157 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.06785061067859323,
"volume": 147.382608645481,
"volume_molar": 8.875588148390797,
"formula_full": "Rb2 Cu1 Pd1 F6",
"formula_reduced": "Rb2CuPdF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-105919",
"created_at": "2022-09-04T14:36:13.725709Z",
"updated_at": "2022-09-04T14:36:13.725735Z",
"structure_string": "Nb1 Ga1 Pb2 O6\n1.0\n4.914812 -0.000000 2.837568\n1.638271 4.633728 2.837568\n-0.000000 -0.000000 5.675135\nNb Ga Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500001 Ga\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750001 Pb\n0.748954 0.251046 0.251046 O\n0.251045 0.748955 0.748955 O\n0.251045 0.748955 0.251046 O\n0.748954 0.251046 0.748955 O\n0.251046 0.251046 0.748955 O\n0.748954 0.748955 0.251047 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ga-Nb-O-Pb",
"density": 8.647033737647769,
"density_atomic": 0.07737245123445245,
"volume": 129.24496820836399,
"volume_molar": 7.78331391072493,
"formula_full": "Nb1 Ga1 Pb2 O6",
"formula_reduced": "NbGa(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1990904365000006,
"spacegroup": 225
},
{
"id": "jvasp-100314",
"created_at": "2022-09-04T14:36:34.136045Z",
"updated_at": "2022-09-04T14:36:34.136081Z",
"structure_string": "Zr1 Ti1 Ni2 H6\n1.0\n5.408173 -0.002532 0.000000\n-4.325242 3.246631 0.000000\n0.000000 0.000000 4.263052\nZr Ti Ni H\n1 1 2 6\ndirect\n0.142084 0.857916 0.000000 Zr\n0.858105 0.141896 0.500000 Ti\n0.565602 0.434398 0.500000 Ni\n0.428192 0.571808 0.000000 Ni\n0.693727 0.306274 0.743966 H\n0.316186 0.683814 0.727939 H\n0.693727 0.306274 0.256034 H\n0.316186 0.683814 0.272061 H\n0.059176 0.940824 0.500000 H\n0.927016 0.072985 0.000000 H\n",
"nsites": 10,
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"elements": [
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"H"
],
"chemical_system": "H-Ni-Ti-Zr",
"density": 5.8275675838659025,
"density_atomic": 0.13368011987935896,
"volume": 74.80543860242351,
"volume_molar": 4.504888808773321,
"formula_full": "Zr1 Ti1 Ni2 H6",
"formula_reduced": "ZrTi(NiH3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.034471763333334,
"spacegroup": 38
},
{
"id": "jvasp-86926",
"created_at": "2022-09-04T14:36:14.672128Z",
"updated_at": "2022-09-04T14:36:14.672145Z",
"structure_string": "La2 Cu2 S2 O2\n1.0\n3.999343 -0.000000 -0.000000\n0.000000 3.999343 0.000000\n-0.000000 0.000000 8.514691\nLa Cu S O\n2 2 2 2\ndirect\n0.749999 0.749999 0.851150 La\n0.250000 0.250000 0.148850 La\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.250000 0.250000 0.662635 S\n0.749999 0.749999 0.337365 S\n0.749999 0.250000 0.000000 O\n0.250000 0.749999 0.000000 O\n",
"nsites": 8,
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"elements": [
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"S",
"O"
],
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"density": 6.108972066409295,
"density_atomic": 0.05874133194921083,
"volume": 136.19030645946185,
"volume_molar": 10.251964945580207,
"formula_full": "La2 Cu2 S2 O2",
"formula_reduced": "LaCuSO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-85433",
"created_at": "2022-09-04T14:36:13.286627Z",
"updated_at": "2022-09-04T14:36:13.286642Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n4.882089 0.005126 -0.079328\n-2.416750 2.360003 -0.577545\n-0.200656 1.200620 12.773355\nCa Fe Cl O\n2 2 2 4\ndirect\n0.421017 0.743962 0.827665 Ca\n0.742622 0.425069 0.471188 Ca\n0.142329 0.248780 0.270603 Fe\n0.009186 0.811384 0.004097 Fe\n0.636014 0.250953 0.257877 Cl\n0.328780 0.075048 0.643512 Cl\n0.072450 0.149993 0.130707 O\n0.506953 0.153756 -0.000420 O\n-0.063472 -0.217090 0.858693 O\n0.217275 0.383038 0.420541 O\n",
"nsites": 10,
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"elements": [
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"Cl",
"O"
],
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"density": 3.595436862553559,
"density_atomic": 0.06626550388270668,
"volume": 150.90808058594877,
"volume_molar": 9.087897031100068,
"formula_full": "Ca2 Fe2 Cl2 O4",
"formula_reduced": "CaFeClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.3079693975,
"spacegroup": 8
},
{
"id": "jvasp-42645",
"created_at": "2022-09-04T14:36:10.799926Z",
"updated_at": "2022-09-04T14:36:10.799955Z",
"structure_string": "Li2 Co6 O2 F10\n1.0\n5.958807 -0.011053 -0.039958\n-0.247698 6.057440 -0.016483\n-0.189469 -0.268933 6.103568\nLi Co O F\n2 6 2 10\ndirect\n0.506637 0.499502 0.494190 Li\n0.995228 0.988763 0.986642 Li\n0.277347 0.100152 0.561497 Co\n0.928955 0.455041 0.756030 Co\n0.409743 0.727529 0.910160 Co\n0.562535 0.239062 0.103037 Co\n0.067621 0.577849 0.235722 Co\n0.750356 0.948974 0.426944 Co\n0.541295 0.169444 0.401756 O\n0.091017 0.668937 0.940179 O\n0.080573 0.934958 0.323017 F\n0.314563 0.087772 0.904843 F\n0.928030 0.102882 0.694735 F\n0.591937 0.440545 0.816628 F\n0.181147 0.419356 0.528770 F\n0.817359 0.616632 0.461550 F\n0.452168 0.800365 0.599008 F\n0.907563 0.289355 0.097727 F\n0.417697 0.540187 0.197677 F\n0.678227 0.892707 0.059892 F\n",
"nsites": 20,
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"elements": [
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"O",
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],
"chemical_system": "Co-F-Li-O",
"density": 4.444827647930938,
"density_atomic": 0.09081938054982389,
"volume": 220.21731351743716,
"volume_molar": 6.630898298955287,
"formula_full": "Li2 Co6 O2 F10",
"formula_reduced": "LiCo3OF5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
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{
"id": "jvasp-100473",
"created_at": "2022-09-04T14:36:39.065615Z",
"updated_at": "2022-09-04T14:36:39.065640Z",
"structure_string": "K2 Cu1 Bi1 Br6\n1.0\n6.698416 0.000000 3.867332\n2.232805 6.315327 3.867332\n0.000000 0.000000 7.734665\nK Cu Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Cu\n0.000000 0.000000 0.000000 Bi\n0.738815 0.261186 0.261185 Br\n0.261186 0.261186 0.738813 Br\n0.261186 0.738815 0.738813 Br\n0.261186 0.738815 0.261185 Br\n0.738815 0.261186 0.738813 Br\n0.738815 0.738815 0.261185 Br\n",
"nsites": 10,
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"elements": [
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"Bi",
"Br"
],
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"density": 4.213030793721685,
"density_atomic": 0.03056261659052475,
"volume": 327.19711580913116,
"volume_molar": 19.70427087668609,
"formula_full": "K2 Cu1 Bi1 Br6",
"formula_reduced": "K2CuBiBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-103508",
"created_at": "2022-09-04T14:36:33.615696Z",
"updated_at": "2022-09-04T14:36:33.615734Z",
"structure_string": "Ca1 Nd1 Al1 O4\n1.0\n3.555343 0.006695 -5.615546\n-0.293264 3.543233 -5.615546\n-0.006152 -0.006695 6.646411\nCa Nd Al O\n1 1 1 4\ndirect\n0.642339 0.642338 -0.000002 Ca\n0.357368 0.357367 -0.000001 Nd\n0.009467 0.009467 -0.000000 Al\n0.830953 0.830951 -0.000002 O\n0.165584 0.165583 -0.000000 O\n0.497146 0.997144 0.499999 O\n0.997145 0.497144 0.499998 O\n",
"nsites": 7,
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],
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"density_atomic": 0.08385871194235137,
"volume": 83.47373621493432,
"volume_molar": 7.181294132134917,
"formula_full": "Ca1 Nd1 Al1 O4",
"formula_reduced": "CaNdAlO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.548041245714286,
"spacegroup": 107
},
{
"id": "jvasp-100631",
"created_at": "2022-09-04T14:36:39.051869Z",
"updated_at": "2022-09-04T14:36:39.051881Z",
"structure_string": "Zn1 In1 Ga1 O4\n1.0\n3.290529 0.003233 8.283759\n1.587662 2.882173 8.283759\n0.005466 0.003233 8.913373\nZn In Ga O\n1 1 1 4\ndirect\n0.219054 0.219053 0.219054 Zn\n0.003131 0.003131 0.003131 In\n0.787006 0.787001 0.787004 Ga\n0.295275 0.295273 0.295274 O\n0.711239 0.711235 0.711238 O\n0.120831 0.120830 0.120831 O\n0.863473 0.863468 0.863471 O\n",
"nsites": 7,
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"density_atomic": 0.08302535600105897,
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"formula_full": "Zn1 In1 Ga1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 160
},
{
"id": "jvasp-52825",
"created_at": "2022-09-04T14:36:13.762685Z",
"updated_at": "2022-09-04T14:36:13.762716Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.631904 0.003311 0.003781\n-0.077088 -7.516054 -0.003675\n2.228007 3.732364 9.636576\nRb H Se O\n3 3 3 12\ndirect\n0.997883 0.492660 0.000268 Rb\n0.427913 0.919944 0.670295 Rb\n0.570698 0.251099 0.328702 Rb\n0.457083 0.873156 0.008111 H\n0.852890 0.554277 0.685036 H\n0.147236 0.870641 0.316379 H\n0.989522 0.001218 0.997150 Se\n0.295312 0.407016 0.665143 Se\n0.706943 0.742462 0.334527 Se\n0.929833 0.848872 0.260355 O\n0.070532 0.588447 0.740264 O\n0.918456 0.691763 0.461423 O\n0.085079 0.231694 0.537813 O\n0.475646 0.908672 0.393667 O\n0.290593 0.891350 0.064303 O\n0.945629 0.187608 0.131101 O\n0.065671 0.060863 0.871439 O\n0.468027 0.346506 0.795222 O\n0.706295 0.834714 0.935652 O\n0.524728 0.513551 0.606590 O\n0.536121 0.553897 0.203775 O\n",
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],
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"density": 3.4068516905959405,
"density_atomic": 0.06259586468737265,
"volume": 335.48542072039294,
"volume_molar": 9.620668697647748,
"formula_full": "Rb3 H3 Se3 O12",
"formula_reduced": "RbHSeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 1
},
{
"id": "jvasp-104661",
"created_at": "2022-09-04T14:37:00.233331Z",
"updated_at": "2022-09-04T14:37:00.233361Z",
"structure_string": "Sr2 Fe1 Ir1 O6\n1.0\n4.831772 -0.060676 2.838994\n1.594433 4.516614 2.737405\n0.057951 -0.051067 5.604607\nSr Fe Ir O\n2 1 1 6\ndirect\n0.750067 0.750023 0.749910 Sr\n0.249933 0.249975 0.250090 Sr\n0.500000 0.499999 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n0.752797 0.248022 0.750263 O\n0.247203 0.751976 0.249737 O\n0.213875 0.708420 0.787753 O\n0.786125 0.291577 0.212247 O\n0.708823 0.787285 0.290429 O\n0.291177 0.212713 0.709571 O\n",
"nsites": 10,
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],
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"density": 7.036751358041168,
"density_atomic": 0.08160299971247632,
"volume": 122.54451472659643,
"volume_molar": 7.379803170494566,
"formula_full": "Sr2 Fe1 Ir1 O6",
"formula_reduced": "Sr2FeIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.359118022,
"spacegroup": 87
}
]
}