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{
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{
"id": "jvasp-44565",
"created_at": "2022-09-04T14:37:26.987197Z",
"updated_at": "2022-09-04T14:37:26.987217Z",
"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
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{
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"structure_string": "Ca4 Fe6 O16\n1.0\n2.916342 -5.051252 0.000000\n2.916342 5.051252 -0.000000\n0.000000 0.000000 10.463000\nCa Fe O\n4 6 16\ndirect\n0.333333 0.666667 0.023440 Ca\n0.666667 0.333333 0.523440 Ca\n0.333333 0.666667 0.440044 Ca\n0.666667 0.333333 0.940044 Ca\n0.327108 0.163554 0.246396 Fe\n0.163554 0.836446 0.746396 Fe\n0.163554 0.327108 0.746396 Fe\n0.672892 0.836446 0.746396 Fe\n0.836446 0.672892 0.246396 Fe\n0.836446 0.163554 0.246396 Fe\n0.520640 0.479359 0.344564 O\n0.479359 0.958718 0.844564 O\n0.666667 0.333333 0.154280 O\n0.000000 0.000000 0.840392 O\n0.000000 0.000000 0.340392 O\n0.479359 0.520640 0.844564 O\n0.520640 0.041281 0.344564 O\n0.847990 0.152009 0.654156 O\n0.304019 0.152009 0.654156 O\n0.152009 0.304019 0.154156 O\n0.152009 0.847990 0.154156 O\n0.958718 0.479359 0.344564 O\n0.847990 0.695980 0.654156 O\n0.695980 0.847990 0.154156 O\n0.041281 0.520640 0.844564 O\n0.333333 0.666667 0.654280 O\n",
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"volume": 308.2646383652104,
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"formula_full": "Ca4 Fe6 O16",
"formula_reduced": "Ca2Fe3O8",
"formula_anonymous": "A2B3C8",
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"spacegroup": 186
},
{
"id": "jvasp-44526",
"created_at": "2022-09-04T14:38:07.213347Z",
"updated_at": "2022-09-04T14:38:07.213369Z",
"structure_string": "Na6 Cu2 C2 S2 O14\n1.0\n0.000000 5.140472 -0.080951\n6.970256 0.000000 0.000000\n0.000000 0.123372 -8.953337\nNa Cu C S O\n6 2 2 2 14\ndirect\n0.268378 0.750000 0.077762 Na\n0.769933 0.009682 0.259345 Na\n0.769933 0.490319 0.259345 Na\n0.230066 0.509682 0.740655 Na\n0.230066 0.990319 0.740655 Na\n0.731621 0.250000 0.922238 Na\n0.307594 0.250000 0.366610 Cu\n0.692406 0.750000 0.633390 Cu\n0.766724 0.750000 0.939123 C\n0.233275 0.250000 0.060877 C\n0.280548 0.750000 0.403544 S\n0.719451 0.250000 0.596456 S\n0.567804 0.750000 0.850823 O\n0.789985 0.078369 0.684991 O\n0.789985 0.421631 0.684991 O\n0.426678 0.250000 0.578404 O\n0.151574 0.750000 0.553098 O\n0.848425 0.250000 0.446902 O\n0.723399 0.750000 0.083326 O\n0.210014 0.578370 0.315009 O\n0.210014 0.921631 0.315009 O\n0.432195 0.250000 0.149177 O\n-0.000645 0.250000 0.116007 O\n0.000644 0.750000 0.883993 O\n0.573321 0.750000 0.421596 O\n0.276600 0.250000 0.916674 O\n",
"nsites": 26,
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],
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"formula_full": "Na6 Cu2 C2 S2 O14",
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"formula_anonymous": "ABCD3E7",
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{
"id": "jvasp-40220",
"created_at": "2022-09-04T14:38:07.197767Z",
"updated_at": "2022-09-04T14:38:07.197791Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.887412 2.821750 3.276923\n-0.000000 -5.643497 3.276923\n4.887413 2.821748 3.276923\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.217369 0.780050 0.723768 H\n0.723768 0.217368 0.780051 H\n0.975820 0.708834 0.647431 H\n0.647431 0.975821 0.708834 H\n0.352568 0.024177 0.291165 H\n0.219948 0.276229 0.782632 H\n0.276230 0.782632 0.219948 H\n0.780050 0.723770 0.217367 H\n0.782629 0.219949 0.276230 H\n0.291165 0.352567 0.024178 H\n0.708832 0.647431 0.975822 H\n0.024178 0.291165 0.352567 H\n0.233883 0.229076 0.921135 O\n0.078864 0.766118 0.770924 O\n0.770924 0.078863 0.766119 O\n0.229075 0.921137 0.233881 O\n0.766118 0.770924 0.078863 O\n0.921136 0.233882 0.229076 O\n0.450495 0.766470 0.621802 F\n0.378197 0.549504 0.233529 F\n0.549504 0.233530 0.378196 F\n0.766470 0.621802 0.450494 F\n0.233529 0.378196 0.549504 F\n0.621802 0.450495 0.766470 F\n",
"nsites": 26,
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],
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"density_atomic": 0.09588673640093225,
"volume": 271.15324784113955,
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"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
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"spacegroup": 148
},
{
"id": "jvasp-57102",
"created_at": "2022-09-04T14:38:17.326360Z",
"updated_at": "2022-09-04T14:38:17.326394Z",
"structure_string": "Ga2 I6 O18\n1.0\n4.569838 -7.915191 0.000000\n4.569838 7.915191 0.000000\n0.000000 0.000000 5.244519\nGa I O\n2 6 18\ndirect\n0.666667 0.333333 0.607792 Ga\n0.333333 0.666667 0.107792 Ga\n0.686487 0.023007 0.238448 I\n0.313513 0.976993 0.738448 I\n0.023007 0.336521 0.738448 I\n0.336521 0.313513 0.238448 I\n0.663479 0.686488 0.738448 I\n0.976993 0.663479 0.238448 I\n0.807065 0.282341 0.840852 O\n0.447720 0.571996 0.893875 O\n0.524724 0.807065 0.340852 O\n0.282341 0.475277 0.340852 O\n0.124276 0.552281 0.893875 O\n0.428005 0.875724 0.893875 O\n0.945929 0.779150 0.492485 O\n0.475276 0.192936 0.840852 O\n0.220850 0.166779 0.492485 O\n0.717659 0.524724 0.840852 O\n0.054072 0.220850 0.992485 O\n0.166779 0.945929 0.992485 O\n0.779150 0.833222 0.992485 O\n0.875724 0.447720 0.393875 O\n0.571995 0.124276 0.393875 O\n0.833222 0.054072 0.492485 O\n0.552281 0.428005 0.393875 O\n0.192936 0.717659 0.340852 O\n",
"nsites": 26,
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],
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"density_atomic": 0.06852917212504517,
"volume": 379.4004683517525,
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"formula_full": "Ga2 I6 O18",
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"formula_anonymous": "AB3C9",
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},
{
"id": "jvasp-46717",
"created_at": "2022-09-04T14:38:18.809071Z",
"updated_at": "2022-09-04T14:38:18.809101Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 8.513021 0.082096\n4.970491 0.000000 0.000000\n0.000000 -5.624257 -8.243491\nLi Mn P O\n2 4 4 16\ndirect\n0.503079 0.569014 0.994655 Li\n0.503079 0.430986 0.494655 Li\n0.494885 0.091642 0.765448 Mn\n0.000557 0.447926 0.230131 Mn\n0.000556 0.552074 0.730131 Mn\n0.494885 0.908358 0.265448 Mn\n0.747409 0.429873 0.364269 P\n0.248515 0.055767 0.885893 P\n0.747409 0.570127 0.864269 P\n0.248515 0.944232 0.385893 P\n0.936533 0.512715 0.391869 O\n0.742327 0.517526 0.512351 O\n0.715144 0.125176 0.333167 O\n0.276404 0.005105 0.049945 O\n0.572651 0.581281 0.213000 O\n0.260206 0.360540 0.852791 O\n0.276403 -0.005105 0.549945 O\n0.572651 0.418719 0.713000 O\n0.742327 0.482473 0.012352 O\n0.057617 0.057874 0.243075 O\n0.422186 0.919007 0.895259 O\n0.936533 0.487285 0.891869 O\n0.260206 0.639460 0.352791 O\n0.715143 0.874824 0.833167 O\n0.057617 0.942126 0.743075 O\n0.422186 0.080993 0.395259 O\n",
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"elements": [
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],
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"density": 2.940019916859145,
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"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
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{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
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"formula_full": "Na6 Mn2 Si2 C2 O14",
"formula_reduced": "Na3MnSiCO7",
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{
"id": "jvasp-45132",
"created_at": "2022-09-04T14:38:10.834119Z",
"updated_at": "2022-09-04T14:38:10.834144Z",
"structure_string": "Na6 Co2 Si2 C2 O14\n1.0\n0.000000 5.131422 -0.059917\n6.295769 0.000000 0.000000\n0.000000 -0.092561 -9.197250\nNa Co Si C O\n6 2 2 2 14\ndirect\n0.231465 0.750000 0.099265 Na\n0.747923 -0.001217 0.258680 Na\n0.747923 0.501217 0.258680 Na\n0.252077 0.498783 0.741321 Na\n0.252077 0.001217 0.741321 Na\n0.768535 0.250000 0.900735 Na\n0.211505 0.250000 0.352787 Co\n0.788495 0.750000 0.647213 Co\n0.679707 0.250000 0.569898 Si\n0.320293 0.750000 0.430102 Si\n0.277475 0.250000 0.058768 C\n0.722525 0.750000 0.941232 C\n0.487938 0.750000 0.894165 O\n0.741523 0.045409 0.679432 O\n0.741523 0.454591 0.679432 O\n0.359864 0.250000 0.541295 O\n0.157554 0.750000 0.580830 O\n0.842446 0.250000 0.419170 O\n0.775977 0.750000 0.078615 O\n0.258477 0.545409 0.320568 O\n0.258477 0.954591 0.320568 O\n0.512062 0.250000 0.105835 O\n0.080755 0.250000 0.150722 O\n0.919245 0.750000 0.849278 O\n0.640136 0.750000 0.458706 O\n0.224023 0.250000 0.921386 O\n",
"nsites": 26,
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"formula_full": "Na6 Co2 Si2 C2 O14",
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},
{
"id": "jvasp-55688",
"created_at": "2022-09-04T14:38:10.749312Z",
"updated_at": "2022-09-04T14:38:10.749341Z",
"structure_string": "Tl2 B12 H12\n1.0\n6.529639 -0.000000 3.769889\n2.176547 6.156203 3.769889\n-0.000000 -0.000000 7.539778\nTl B H\n2 12 12\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750001 0.750000 0.750000 Tl\n0.218256 0.781744 0.052514 B\n0.947486 0.781744 0.218255 B\n0.218255 0.052514 0.947486 B\n0.947486 0.218255 0.052514 B\n0.052515 0.947485 0.218255 B\n0.781745 0.218255 0.947486 B\n0.052515 0.781744 0.947486 B\n0.781745 0.052514 0.218255 B\n0.947486 0.052514 0.781745 B\n0.218256 0.947485 0.781745 B\n0.052515 0.218255 0.781745 B\n0.781745 0.947485 0.052514 B\n0.907147 0.626864 0.373136 H\n0.373136 0.092853 0.907147 H\n0.907147 0.373136 0.092853 H\n0.092854 0.907147 0.373136 H\n0.626864 0.373136 0.907147 H\n0.092853 0.626864 0.907147 H\n0.626864 0.092853 0.373136 H\n0.907147 0.092853 0.626864 H\n0.373137 0.907147 0.626864 H\n0.626864 0.907147 0.092853 H\n0.373137 0.626864 0.092853 H\n0.092853 0.373136 0.626864 H\n",
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{
"id": "jvasp-117447",
"created_at": "2022-09-04T14:38:27.536538Z",
"updated_at": "2022-09-04T14:38:27.536556Z",
"structure_string": "Na6 Ni2 B2 P2 O14\n1.0\n6.691042 -0.000000 0.000000\n0.000000 5.069685 0.165885\n0.000000 0.033398 8.741283\nNa Ni B P O\n6 2 2 2 14\ndirect\n0.750000 0.227251 0.920685 Na\n0.990877 0.745873 0.733299 Na\n0.509122 0.745873 0.733299 Na\n0.490877 0.254128 0.266700 Na\n0.009122 0.254128 0.266700 Na\n0.250000 0.772751 0.079314 Na\n0.250000 0.217604 0.661495 Ni\n0.750000 0.782397 0.338504 Ni\n0.750000 0.724363 0.071110 B\n0.250000 0.275639 0.928890 B\n0.750000 0.279505 0.580373 P\n0.250000 0.720496 0.419626 P\n0.750000 0.523802 0.184912 O\n0.066865 0.786450 0.316464 O\n0.433135 0.786450 0.316464 O\n0.250000 0.416979 0.463874 O\n0.750000 0.127107 0.431282 O\n0.250000 0.872894 0.568717 O\n0.750000 0.694803 0.919975 O\n0.566865 0.213551 0.683535 O\n0.933135 0.213551 0.683535 O\n0.250000 0.476200 0.815087 O\n0.250000 0.034468 0.856556 O\n0.750000 0.965533 0.143443 O\n0.750000 0.583022 0.536125 O\n0.250000 0.305198 0.080025 O\n",
"nsites": 26,
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{
"id": "jvasp-46787",
"created_at": "2022-09-04T14:38:07.518738Z",
"updated_at": "2022-09-04T14:38:07.518773Z",
"structure_string": "Li4 Si4 Ni4 O14\n1.0\n5.015066 0.000000 0.000000\n-2.507533 4.112912 0.000000\n0.000000 0.000000 13.057951\nLi Si Ni O\n4 4 4 14\ndirect\n0.341689 0.594450 0.583241 Li\n0.341689 0.594450 0.916759 Li\n0.747239 0.405549 0.416759 Li\n0.747239 0.405549 0.083241 Li\n0.398683 0.702607 0.363633 Si\n0.398683 0.702607 0.136367 Si\n0.696076 0.297393 0.636367 Si\n0.696076 0.297393 0.863632 Si\n0.014176 0.996356 0.750000 Ni\n0.017819 0.003643 0.250000 Ni\n0.040040 0.000000 0.000000 Ni\n0.040040 0.000000 0.500000 Ni\n0.327909 0.193188 0.864917 O\n0.752618 0.027729 0.130255 O\n0.752618 0.027729 0.369745 O\n0.848825 0.487234 0.750000 O\n0.327909 0.193188 0.635083 O\n0.367973 0.446906 0.449333 O\n0.134721 0.806812 0.135083 O\n0.724889 0.972271 0.630255 O\n0.724889 0.972271 0.869745 O\n0.361590 0.512765 0.250000 O\n0.134721 0.806812 0.364917 O\n0.921069 0.553094 0.949333 O\n0.367973 0.446906 0.050667 O\n0.921069 0.553094 0.550667 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.6921677177869157,
"density_atomic": 0.0965322086880852,
"volume": 269.3401544764316,
"volume_molar": 6.238478163758521,
"formula_full": "Li4 Si4 Ni4 O14",
"formula_reduced": "Li2Si2Ni2O7",
"formula_anonymous": "A2B2C2D7",
"energy_above_hull": 2.3571551153846158,
"spacegroup": 40
},
{
"id": "jvasp-98503",
"created_at": "2022-09-04T14:38:18.084073Z",
"updated_at": "2022-09-04T14:38:18.084091Z",
"structure_string": "Nb4 Pd6 Se16\n1.0\n3.606989 0.000000 0.000000\n0.000000 10.770274 0.000000\n0.000000 -0.000000 15.330467\nNb Pd Se\n4 6 16\ndirect\n0.500000 0.786288 0.883615 Nb\n0.500000 0.213712 0.116385 Nb\n0.500000 0.286288 0.616386 Nb\n0.500000 0.713712 0.383615 Nb\n0.000000 0.878787 0.283628 Pd\n0.000000 0.378787 0.216373 Pd\n0.000000 0.121213 0.716373 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.621212 0.783628 Pd\n0.500000 0.751372 0.716466 Se\n0.500000 0.455213 0.116291 Se\n0.500000 0.544786 0.883709 Se\n0.500000 0.748628 0.216466 Se\n0.500000 0.251372 0.783534 Se\n0.500000 0.248628 0.283534 Se\n0.000000 0.543304 0.342677 Se\n0.000000 0.268779 0.490336 Se\n0.000000 0.043304 0.157323 Se\n0.000000 0.956696 0.842677 Se\n0.000000 0.731220 0.509664 Se\n0.500000 0.044786 0.616292 Se\n0.000000 0.231220 0.990336 Se\n0.000000 0.768779 0.009664 Se\n0.000000 0.456696 0.657323 Se\n0.500000 0.955213 0.383709 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nb",
"Pd",
"Se"
],
"chemical_system": "Nb-Pd-Se",
"density": 6.338962110407264,
"density_atomic": 0.043656246542724715,
"volume": 595.561965560983,
"volume_molar": 13.794453799655816,
"formula_full": "Nb4 Pd6 Se16",
"formula_reduced": "Nb2Pd3Se8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.514318679487179,
"spacegroup": 55
}
]
}