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{
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{
"id": "jvasp-29474",
"created_at": "2022-09-04T14:38:06.330243Z",
"updated_at": "2022-09-04T14:38:06.330265Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n3.980238 0.000000 -0.000000\n-1.990120 6.522275 -0.144115\n-0.000000 -0.028201 9.662690\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.283842 0.567684 0.689244 Sb\n0.716158 0.432317 0.310756 Sb\n0.915266 0.830532 0.741328 S\n0.353781 0.707562 0.447565 S\n0.646220 0.292439 0.552434 S\n0.084735 0.169469 0.258672 S\n0.362853 0.725707 0.075578 Br\n0.637147 0.274294 0.924422 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density_atomic": 0.03986775797283032,
"volume": 250.82925422630865,
"volume_molar": 15.105290756766555,
"formula_full": "Cd2 Sb2 S4 Br2",
"formula_reduced": "CdSbS2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
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{
"id": "jvasp-14125",
"created_at": "2022-09-04T14:38:06.324547Z",
"updated_at": "2022-09-04T14:38:06.324566Z",
"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
"nsites": 14,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 6.194092755874457,
"density_atomic": 0.03517219301836694,
"volume": 398.041714165767,
"volume_molar": 17.121880221842392,
"formula_full": "Tl4 Sn4 S6",
"formula_reduced": "Tl2Sn2S3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.7836355142857144,
"spacegroup": 15
},
{
"id": "jvasp-43409",
"created_at": "2022-09-04T14:38:06.319184Z",
"updated_at": "2022-09-04T14:38:06.319214Z",
"structure_string": "Na2 Ni2 B2 O6\n1.0\n4.998981 -0.030014 0.017618\n-2.467402 -4.349129 -0.106328\n-1.097927 -0.112435 -5.439037\nNa Ni B O\n2 2 2 6\ndirect\n0.653126 0.320331 0.746012 Na\n0.343804 0.674248 0.250688 Na\n0.998451 0.997291 0.498367 Ni\n0.998439 0.997258 0.998363 Ni\n0.323416 0.657208 0.746887 B\n0.673471 0.337355 0.249811 B\n0.128795 0.344327 0.728365 O\n0.868082 0.650234 0.268355 O\n0.627790 0.782848 0.707035 O\n0.213305 0.842014 0.806428 O\n0.783616 0.152585 0.190271 O\n0.369098 0.211704 0.289660 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Ni",
"B",
"O"
],
"chemical_system": "B-Na-Ni-O",
"density": 3.937051857109061,
"density_atomic": 0.10125594974003556,
"volume": 118.5115544400975,
"volume_molar": 5.947443854372251,
"formula_full": "Na2 Ni2 B2 O6",
"formula_reduced": "NaNiBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.929634080555556,
"spacegroup": 2
},
{
"id": "jvasp-9459",
"created_at": "2022-09-04T14:38:06.315525Z",
"updated_at": "2022-09-04T14:38:06.315553Z",
"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.5970223210514556,
"density_atomic": 0.08005723109687873,
"volume": 162.3838324394265,
"volume_molar": 7.5222945853729275,
"formula_full": "Ca2 Ti3 O8",
"formula_reduced": "Ca2Ti3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.566391833846154,
"spacegroup": 12
},
{
"id": "jvasp-37108",
"created_at": "2022-09-04T14:38:06.308050Z",
"updated_at": "2022-09-04T14:38:06.308067Z",
"structure_string": "Ru2 C2\n1.0\n-1.391693 -2.410482 -0.000000\n-2.783384 0.000000 0.000000\n-1.391693 -0.803494 -6.279288\nRu C\n2 2\ndirect\n0.228806 0.228806 0.313580 Ru\n0.771192 0.771192 0.686420 Ru\n0.036943 0.036944 0.889169 C\n0.963055 0.963054 0.110831 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Ru",
"density": 8.914154555248958,
"density_atomic": 0.09494510293384438,
"volume": 42.129608335746504,
"volume_molar": 6.34276078903837,
"formula_full": "Ru2 C2",
"formula_reduced": "RuC",
"formula_anonymous": "AB",
"energy_above_hull": 3.67203025,
"spacegroup": 166
},
{
"id": "jvasp-36795",
"created_at": "2022-09-04T14:38:06.306238Z",
"updated_at": "2022-09-04T14:38:06.306265Z",
"structure_string": "Ba2 Au2 O4\n1.0\n-2.116907 3.269321 -0.008862\n-5.029605 -3.275732 -1.994783\n-0.005362 0.000051 6.325067\nBa Au O\n2 2 4\ndirect\n0.000001 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.500001 Au\n0.726771 0.752787 0.752788 O\n0.500000 0.301227 0.698774 O\n0.500001 0.698774 0.301227 O\n0.273230 0.247213 0.247214 O\n",
"nsites": 8,
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"elements": [
"Ba",
"Au",
"O"
],
"chemical_system": "Au-Ba-O",
"density": 8.22499085664155,
"density_atomic": 0.05409018248537481,
"volume": 147.90114642639784,
"volume_molar": 11.133519029314234,
"formula_full": "Ba2 Au2 O4",
"formula_reduced": "BaAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.840945135,
"spacegroup": 12
},
{
"id": "jvasp-14089",
"created_at": "2022-09-04T14:38:06.302118Z",
"updated_at": "2022-09-04T14:38:06.302140Z",
"structure_string": "Ga1 Co2 Ni1\n1.0\n3.515526 0.000000 -0.000000\n0.000000 3.515526 0.000000\n-0.000000 -0.000000 3.724413\nGa Co Ni\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500001 0.500000 Co\n0.500001 0.000000 0.500000 Co\n0.500001 0.500001 0.000000 Ni\n",
"nsites": 4,
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"elements": [
"Ga",
"Co",
"Ni"
],
"chemical_system": "Co-Ga-Ni",
"density": 8.884739523085518,
"density_atomic": 0.08690035067809083,
"volume": 46.029733698283835,
"volume_molar": 6.929938386909516,
"formula_full": "Ga1 Co2 Ni1",
"formula_reduced": "GaCo2Ni",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.76128413125,
"spacegroup": 123
},
{
"id": "jvasp-43407",
"created_at": "2022-09-04T14:38:06.301929Z",
"updated_at": "2022-09-04T14:38:06.301946Z",
"structure_string": "Li6 W1 O6\n1.0\n5.614662 0.015862 0.005554\n2.715562 4.914142 0.003377\n2.721086 1.612750 4.638693\nLi W O\n6 1 6\ndirect\n0.086227 0.719804 0.509643 Li\n0.490387 0.913761 0.280181 Li\n0.280236 0.490420 0.913820 Li\n0.719764 0.509579 0.086179 Li\n0.509614 0.086238 0.719819 Li\n0.913773 0.280195 0.490356 Li\n0.000000 0.000000 0.000000 W\n0.204746 0.901272 0.646976 O\n0.352971 0.795163 0.098802 O\n0.098875 0.352962 0.795247 O\n0.901126 0.647038 0.204752 O\n0.647030 0.204836 0.901197 O\n0.795255 0.098728 0.353024 O\n",
"nsites": 13,
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"elements": [
"Li",
"W",
"O"
],
"chemical_system": "Li-O-W",
"density": 4.1801429238023635,
"density_atomic": 0.10179540721539261,
"volume": 127.7071368504163,
"volume_molar": 5.915925801306077,
"formula_full": "Li6 W1 O6",
"formula_reduced": "Li6WO6",
"formula_anonymous": "AB6C6",
"energy_above_hull": 2.331585461538461,
"spacegroup": 148
},
{
"id": "jvasp-36781",
"created_at": "2022-09-04T14:38:06.301692Z",
"updated_at": "2022-09-04T14:38:06.301711Z",
"structure_string": "Fe1 Au1 O2\n1.0\n-2.799600 -0.000000 0.689486\n-1.484703 2.471599 -0.000000\n-2.912235 -0.067661 -5.796377\nFe Au O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Au\n0.385771 0.385771 0.842690 O\n0.614229 0.614230 0.157310 O\n",
"nsites": 4,
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"elements": [
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"Au",
"O"
],
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"density": 10.477139616457892,
"density_atomic": 0.08861307932828254,
"volume": 45.14006318617261,
"volume_molar": 6.795995360560639,
"formula_full": "Fe1 Au1 O2",
"formula_reduced": "FeAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.9315400175,
"spacegroup": 166
},
{
"id": "jvasp-38004",
"created_at": "2022-09-04T14:38:06.297332Z",
"updated_at": "2022-09-04T14:38:06.297347Z",
"structure_string": "Li6 P1 S5 Br1\n1.0\n5.092644 5.092644 -0.000000\n5.092644 -0.000000 -5.092644\n-0.000000 5.092644 -5.092644\nLi P S Br\n6 1 5 1\ndirect\n0.023282 0.476718 0.023282 Li\n0.476718 0.023282 0.476718 Li\n0.023282 0.476718 0.476718 Li\n0.476718 0.023282 0.023282 Li\n0.023282 0.023282 0.476718 Li\n0.476718 0.476718 0.023282 Li\n0.500000 0.500000 0.500000 P\n0.616754 0.616754 0.149735 S\n0.616754 0.149735 0.616754 S\n0.149735 0.616754 0.616754 S\n0.616754 0.616754 0.616754 S\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Br\n",
"nsites": 13,
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"elements": [
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"P",
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"Br"
],
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"density": 1.9666342056114832,
"density_atomic": 0.04921340368874698,
"volume": 264.15567763244445,
"volume_molar": 12.236789794275108,
"formula_full": "Li6 P1 S5 Br1",
"formula_reduced": "Li6PS5Br",
"formula_anonymous": "ABC5D6",
"energy_above_hull": 1.4717638157692308,
"spacegroup": 216
},
{
"id": "jvasp-45244",
"created_at": "2022-09-04T14:38:06.297304Z",
"updated_at": "2022-09-04T14:38:06.297333Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.973055 0.141711 -0.099452\n2.298305 4.412386 0.099452\n-0.633622 1.011683 9.402109\nLi Mn O\n7 5 12\ndirect\n0.255123 0.255121 0.750000 Li\n0.170820 0.658210 0.510767 Li\n0.325065 0.846370 0.989404 Li\n0.658211 0.170818 0.989233 Li\n0.846372 0.325063 0.510597 Li\n0.744127 0.744126 0.250000 Li\n0.922828 0.922826 0.750000 Li\n0.416411 0.416410 0.250000 Mn\n0.510689 0.002753 0.508217 Mn\n0.579496 0.579494 0.750000 Mn\n0.072291 0.072290 0.250000 Mn\n0.002755 0.510688 0.991783 Mn\n0.771996 0.055051 0.370188 O\n0.940609 0.248573 0.872730 O\n0.248575 0.940608 0.627270 O\n0.154268 0.339946 0.373766 O\n0.339946 0.154268 0.126234 O\n0.299119 0.547321 0.871492 O\n0.547323 0.299118 0.628508 O\n0.427982 0.720907 0.360919 O\n0.720908 0.427981 0.139081 O\n0.648966 0.841094 0.880941 O\n0.841096 0.648964 0.619059 O\n0.055052 0.771995 0.129812 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.230954037635188,
"density_atomic": 0.11867673042708622,
"volume": 202.2300404942935,
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"formula_full": "Li7 Mn5 O12",
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"formula_anonymous": "A5B7C12",
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"spacegroup": 5
},
{
"id": "jvasp-37683",
"created_at": "2022-09-04T14:38:06.292853Z",
"updated_at": "2022-09-04T14:38:06.292875Z",
"structure_string": "Pr2 Cd1 Sn1\n1.0\n0.000000 3.871020 3.871020\n3.871020 0.000000 3.871020\n3.871020 3.871020 -0.000000\nPr Cd Sn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Sn\n",
"nsites": 4,
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],
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"density": 7.341863250920229,
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"volume": 116.01288878821042,
"volume_molar": 17.466148656420724,
"formula_full": "Pr2 Cd1 Sn1",
"formula_reduced": "Pr2CdSn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3330027875,
"spacegroup": 225
}
]
}