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{
"id": "jvasp-120656",
"created_at": "2022-09-04T14:38:48.162052Z",
"updated_at": "2022-09-04T14:38:48.162081Z",
"structure_string": "Ca1 Nd3 Mn4 O12\n1.0\n7.697486 -0.000000 0.000000\n0.000000 5.426657 0.027736\n-0.000000 -0.035903 5.497381\nCa Nd Mn O\n1 3 4 12\ndirect\n0.500000 0.490026 0.542844 Ca\n0.500000 0.009615 0.043862 Nd\n-0.000000 0.509498 0.457040 Nd\n-0.000000 0.991950 0.956470 Nd\n0.253551 0.000708 0.500754 Mn\n0.746795 0.499857 0.998569 Mn\n0.746450 0.000708 0.500754 Mn\n0.253206 0.499857 0.998569 Mn\n0.285539 0.208815 0.791089 O\n0.708273 0.286879 0.287222 O\n0.714461 0.208815 0.791089 O\n0.291728 0.286879 0.287222 O\n0.210034 0.786893 0.212789 O\n0.500000 0.920140 0.484974 O\n-0.000000 0.075428 0.510334 O\n-0.000000 0.427615 0.015252 O\n0.205431 0.716927 0.715609 O\n0.500000 0.575584 0.977165 O\n0.794569 0.716927 0.715609 O\n0.789966 0.786893 0.212789 O\n",
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"formula_full": "Ca1 Nd3 Mn4 O12",
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 6
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{
"id": "jvasp-12066",
"created_at": "2022-09-04T14:36:15.962165Z",
"updated_at": "2022-09-04T14:36:15.962192Z",
"structure_string": "Bi2 O4\n1.0\n3.766504 0.000000 0.000000\n-1.883252 3.261889 -0.000000\n-0.000000 0.000000 7.671478\nBi O\n2 4\ndirect\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n0.333333 0.666667 0.609859 O\n0.666667 0.333333 0.109859 O\n0.333333 0.666667 0.890141 O\n0.666667 0.333333 0.390141 O\n",
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"volume": 94.25114938640334,
"volume_molar": 9.459894806611809,
"formula_full": "Bi2 O4",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-120665",
"created_at": "2022-09-04T14:38:51.628668Z",
"updated_at": "2022-09-04T14:38:51.628684Z",
"structure_string": "Cd8 Sn2 N8\n1.0\n6.038327 0.005758 0.372028\n2.091482 5.237165 2.243933\n0.005761 -0.017283 9.120491\nCd Sn N\n8 2 8\ndirect\n0.714783 0.633177 0.207688 Cd\n0.285216 0.366825 0.792311 Cd\n0.751350 0.238638 0.995424 Cd\n0.248649 0.761364 0.004575 Cd\n0.750053 0.478929 0.588941 Cd\n0.249947 0.521072 0.411058 Cd\n0.248080 0.924045 0.585574 Cd\n0.751919 0.075957 0.414426 Cd\n0.272901 0.159903 0.212859 Sn\n0.727098 0.840099 0.787140 Sn\n0.955125 0.704714 0.622238 N\n0.044874 0.295288 0.377762 N\n0.853692 0.834223 0.993402 N\n0.146307 0.165779 0.006598 N\n0.476444 0.662915 0.811839 N\n0.523555 0.337087 0.188160 N\n0.444549 0.781272 0.370468 N\n0.555450 0.218730 0.629532 N\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cd-N-Sn",
"density": 7.186995370297549,
"density_atomic": 0.06238658843885248,
"volume": 288.52355050064165,
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"formula_full": "Cd8 Sn2 N8",
"formula_reduced": "Cd4SnN4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.808571522222222,
"spacegroup": 2
},
{
"id": "jvasp-12067",
"created_at": "2022-09-04T14:38:00.020480Z",
"updated_at": "2022-09-04T14:38:00.020507Z",
"structure_string": "Cr6 O16\n1.0\n5.629474 0.000000 0.000000\n-2.814737 4.875267 -0.000000\n-0.000000 -0.000000 8.870815\nCr O\n6 16\ndirect\n0.665863 0.832933 0.250074 Cr\n0.832933 0.167069 0.750074 Cr\n0.167068 0.334138 0.250074 Cr\n0.832931 0.665864 0.750074 Cr\n0.334138 0.167069 0.750074 Cr\n0.167068 0.832933 0.250074 Cr\n0.970358 0.485180 0.856668 O\n0.333333 0.666666 0.131778 O\n0.000000 0.000000 0.867632 O\n0.000000 0.000000 0.367632 O\n0.514819 0.029641 0.856668 O\n0.485180 0.970361 0.356667 O\n0.029640 0.514820 0.356667 O\n0.304906 0.152453 0.145170 O\n0.152453 0.847548 0.645169 O\n0.485179 0.514820 0.356667 O\n0.847546 0.695094 0.145170 O\n0.152453 0.304907 0.645169 O\n0.695093 0.847548 0.645169 O\n0.847547 0.152453 0.145170 O\n0.514819 0.485180 0.856668 O\n0.666666 0.333334 0.631778 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-O",
"density": 3.8738469229592347,
"density_atomic": 0.09036347747984258,
"volume": 243.46119265836742,
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"formula_full": "Cr6 O16",
"formula_reduced": "Cr3O8",
"formula_anonymous": "A3B8",
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"spacegroup": 186
},
{
"id": "jvasp-12068",
"created_at": "2022-09-04T14:36:53.687400Z",
"updated_at": "2022-09-04T14:36:53.687411Z",
"structure_string": "Ho2 C1\n1.0\n3.447611 0.023311 5.364142\n1.592602 3.057806 5.364142\n0.038133 0.023311 6.376409\nHo C\n2 1\ndirect\n0.740742 0.740744 0.740744 Ho\n0.259256 0.259257 0.259257 Ho\n0.000000 0.000000 0.000000 C\n",
"nsites": 3,
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"elements": [
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"C"
],
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"density": 8.584269135970906,
"density_atomic": 0.045364151095326065,
"volume": 66.13151414860477,
"volume_molar": 13.275109562494315,
"formula_full": "Ho2 C1",
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"spacegroup": 166
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{
"id": "jvasp-12069",
"created_at": "2022-09-04T14:37:00.026935Z",
"updated_at": "2022-09-04T14:37:00.026960Z",
"structure_string": "Zr2 Te2 P1\n1.0\n3.790569 0.006542 9.397978\n1.829219 3.320002 9.397978\n0.011053 0.006542 10.133620\nZr Te P\n2 2 1\ndirect\n0.617933 0.617932 0.617934 Zr\n0.382067 0.382066 0.382068 Zr\n0.220717 0.220717 0.220718 Te\n0.779283 0.779281 0.779284 Te\n0.000000 0.000000 0.000000 P\n",
"nsites": 5,
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"elements": [
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"Te",
"P"
],
"chemical_system": "P-Te-Zr",
"density": 6.130057252768494,
"density_atomic": 0.03938791435787842,
"volume": 126.9424919169373,
"volume_molar": 15.289311094979174,
"formula_full": "Zr2 Te2 P1",
"formula_reduced": "Zr2Te2P",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.6275780066666665,
"spacegroup": 166
},
{
"id": "jvasp-120690",
"created_at": "2022-09-04T14:38:52.964350Z",
"updated_at": "2022-09-04T14:38:52.964376Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.648409 0.000292 1.636358\n2.535340 5.047433 1.636358\n0.005201 0.003208 5.013273\nLi V Cr O\n4 2 2 8\ndirect\n0.120120 0.375263 0.753402 Li\n0.624737 0.879880 0.746598 Li\n0.375263 0.120120 0.253402 Li\n0.879881 0.624736 0.246598 Li\n0.617043 0.382957 0.750000 V\n0.382957 0.617043 0.250000 V\n0.120906 0.879094 0.750000 Cr\n0.879094 0.120906 0.250000 Cr\n0.484012 0.748242 0.509595 O\n0.988047 0.237776 0.509839 O\n0.237777 0.988046 0.009839 O\n0.515988 0.251758 0.490405 O\n0.011954 0.762223 0.490162 O\n0.251758 0.515988 0.990405 O\n0.748242 0.484012 0.009595 O\n0.762223 0.011954 0.990161 O\n",
"nsites": 16,
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"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.203318254290252,
"density_atomic": 0.11199365633429119,
"volume": 142.86523472580814,
"volume_molar": 5.3772159576828535,
"formula_full": "Li4 V2 Cr2 O8",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.64499195,
"spacegroup": 15
},
{
"id": "jvasp-1207",
"created_at": "2022-09-04T14:36:53.262032Z",
"updated_at": "2022-09-04T14:36:53.262057Z",
"structure_string": "Cd2 As4\n1.0\n4.416163 -0.000000 1.836558\n2.208082 5.708724 0.918280\n0.015989 -0.000000 6.189356\nCd As\n2 4\ndirect\n0.250000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.684105 0.190894 0.690895 As\n0.625000 0.809105 0.690895 As\n0.565894 0.809105 0.309106 As\n0.125000 0.190894 0.309106 As\n",
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"elements": [
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"As"
],
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"density": 5.587773125023816,
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"volume": 155.87008804265778,
"volume_molar": 15.64452684110797,
"formula_full": "Cd2 As4",
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"formula_anonymous": "AB2",
"energy_above_hull": 0.9056763333333332,
"spacegroup": 98
},
{
"id": "jvasp-12070",
"created_at": "2022-09-04T14:36:35.863948Z",
"updated_at": "2022-09-04T14:36:35.863983Z",
"structure_string": "Cu2 Te2\n1.0\n3.246073 -0.000000 0.000000\n0.000000 4.033582 0.000000\n0.000000 0.000000 7.085349\nCu Te\n2 2\ndirect\n0.250000 0.750000 0.459853 Cu\n0.749999 0.250000 0.540147 Cu\n0.250000 0.250000 0.224366 Te\n0.749999 0.750000 0.775634 Te\n",
"nsites": 4,
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"elements": [
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"density": 6.842800647122586,
"density_atomic": 0.043117102846862626,
"volume": 92.7706115646649,
"volume_molar": 13.966942030842398,
"formula_full": "Cu2 Te2",
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"formula_anonymous": "AB",
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"spacegroup": 59
},
{
"id": "jvasp-120706",
"created_at": "2022-09-04T14:38:48.258375Z",
"updated_at": "2022-09-04T14:38:48.258398Z",
"structure_string": "Ba6 Re2 N6 O1\n1.0\n6.832577 -0.022753 3.057743\n1.972662 6.541653 3.057743\n-0.030733 -0.022753 7.485516\nBa Re N O\n6 2 6 1\ndirect\n0.335313 0.181685 0.737042 Ba\n0.181685 0.737042 0.335313 Ba\n0.737042 0.335313 0.181684 Ba\n0.664687 0.818315 0.262957 Ba\n0.818316 0.262958 0.664687 Ba\n0.262958 0.664687 0.818315 Ba\n0.249488 0.249488 0.249488 Re\n0.750512 0.750512 0.750511 Re\n0.244824 0.030678 0.478939 N\n0.030677 0.478939 0.244824 N\n0.478939 0.244824 0.030677 N\n0.755177 0.969323 0.521060 N\n0.969323 0.521062 0.755176 N\n0.521061 0.755177 0.969322 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 15,
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"elements": [
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],
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"volume": 335.8662055497002,
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"formula_full": "Ba6 Re2 N6 O1",
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"formula_anonymous": "AB2C6D6",
"energy_above_hull": 3.7144916546666673,
"spacegroup": 148
},
{
"id": "jvasp-120709",
"created_at": "2022-09-04T14:38:51.832157Z",
"updated_at": "2022-09-04T14:38:51.832183Z",
"structure_string": "Sr1 Mn7 O12\n1.0\n6.060915 -0.000000 -2.142857\n-3.030458 5.248907 -2.142857\n-0.000000 -0.000000 6.428571\nSr Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.311233 0.820054 0.131286 O\n0.688768 0.179947 0.868714 O\n0.491180 0.311233 0.179946 O\n0.508821 0.688768 0.820053 O\n0.131286 0.311233 0.820053 O\n0.820054 0.131286 0.311232 O\n0.179947 0.491180 0.311232 O\n0.820054 0.508821 0.688767 O\n0.688768 0.820054 0.508820 O\n0.179947 0.868715 0.688767 O\n0.868715 0.688768 0.179946 O\n0.311233 0.179947 0.491179 O\n",
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"elements": [
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"density": 5.392781153994922,
"density_atomic": 0.09779315993233452,
"volume": 204.51328102945533,
"volume_molar": 6.158038828244087,
"formula_full": "Sr1 Mn7 O12",
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"formula_anonymous": "AB7C12",
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"spacegroup": 204
},
{
"id": "jvasp-12071",
"created_at": "2022-09-04T14:37:17.538670Z",
"updated_at": "2022-09-04T14:37:17.538687Z",
"structure_string": "Te8 O16\n1.0\n5.456931 0.000000 0.000000\n0.000000 5.723224 0.000000\n0.000000 0.000000 11.825722\nTe O\n8 16\ndirect\n0.020746 0.128920 0.120968 Te\n0.979254 0.628920 0.379031 Te\n0.479254 0.871080 0.620968 Te\n0.979254 0.871080 0.879031 Te\n0.479254 0.628920 0.120968 Te\n0.020746 0.371080 0.620968 Te\n0.520746 0.128920 0.379031 Te\n0.520746 0.371080 0.879031 Te\n0.854848 0.664512 0.531396 O\n0.354848 0.835487 0.468604 O\n0.145151 0.164512 0.968603 O\n0.645151 0.335487 0.031396 O\n0.718299 0.422979 0.325893 O\n0.854848 0.835487 0.031396 O\n0.354848 0.664512 0.968603 O\n0.218299 0.422979 0.174107 O\n0.718299 0.077020 0.825893 O\n0.781701 0.922979 0.325893 O\n0.281701 0.577020 0.674107 O\n0.781701 0.577020 0.825893 O\n0.281701 0.922979 0.174107 O\n0.218299 0.077020 0.674107 O\n0.645151 0.164512 0.531396 O\n0.145151 0.335487 0.468604 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 5.740527930492146,
"density_atomic": 0.06498219393770244,
"volume": 369.3319438092299,
"volume_molar": 9.267370636598304,
"formula_full": "Te8 O16",
"formula_reduced": "TeO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.3236682555555557,
"spacegroup": 61
}
]
}