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{
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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",
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{
"id": "jvasp-55688",
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"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",
"nsites": 26,
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],
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"volume": 303.0823614255356,
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"formula_full": "Tl2 B12 H12",
"formula_reduced": "Tl(BH)6",
"formula_anonymous": "AB6C6",
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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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],
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"formula_full": "Na6 Co2 Si2 C2 O14",
"formula_reduced": "Na3CoSiCO7",
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{
"id": "jvasp-46828",
"created_at": "2022-09-04T14:38:08.249378Z",
"updated_at": "2022-09-04T14:38:08.249392Z",
"structure_string": "Na6 Sr2 P2 C2 O14\n1.0\n0.000000 5.181298 -0.034879\n7.187751 0.000000 0.000000\n0.000000 -0.010732 -9.416352\nNa Sr P C O\n6 2 2 2 14\ndirect\n0.236735 0.750000 0.080319 Na\n0.760153 -0.001053 0.239969 Na\n0.760153 0.501053 0.239969 Na\n0.239848 0.498947 0.760031 Na\n0.239848 0.001053 0.760031 Na\n0.763265 0.250000 0.919681 Na\n0.238056 0.250000 0.383882 Sr\n0.761945 0.750000 0.616118 Sr\n0.701116 0.250000 0.607464 P\n0.298885 0.750000 0.392536 P\n0.261864 0.250000 0.064538 C\n0.738137 0.750000 0.935462 C\n0.528347 0.750000 0.859506 O\n0.815565 0.076639 0.681962 O\n0.815565 0.423361 0.681962 O\n0.403183 0.250000 0.625724 O\n0.243003 0.750000 0.556731 O\n0.756998 0.250000 0.443269 O\n0.721075 0.750000 0.072887 O\n0.184436 0.576639 0.318038 O\n0.184436 0.923361 0.318038 O\n0.471654 0.250000 0.140494 O\n0.035792 0.250000 0.125685 O\n0.964209 0.750000 0.874315 O\n0.596818 0.750000 0.374276 O\n0.278926 0.250000 0.927112 O\n",
"nsites": 26,
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],
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"density_atomic": 0.07414053850497547,
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"volume_molar": 8.122601860513681,
"formula_full": "Na6 Sr2 P2 C2 O14",
"formula_reduced": "Na3SrPCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-117302",
"created_at": "2022-09-04T14:38:26.339510Z",
"updated_at": "2022-09-04T14:38:26.339535Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n4.618818 0.029829 -1.140928\n-0.860385 7.215592 -3.493020\n0.021478 -0.041446 8.626390\nLi Mn P O\n4 2 4 16\ndirect\n0.117073 0.912924 0.684027 Li\n0.363188 0.589265 0.392446 Li\n0.636813 0.410734 0.607554 Li\n0.882930 0.087076 0.315974 Li\n0.274039 0.762647 0.035693 Mn\n0.725963 0.237353 0.964308 Mn\n0.864142 0.682383 0.237226 P\n0.685142 0.800481 0.805649 P\n0.135859 0.317617 0.762774 P\n0.314859 0.199518 0.194351 P\n0.379825 0.336845 0.387939 O\n0.979012 0.261393 0.568862 O\n0.996387 0.183078 0.819988 O\n0.530629 0.702265 0.211170 O\n0.448554 0.015926 0.177446 O\n0.449715 0.285755 0.095704 O\n0.620177 0.663154 0.612060 O\n0.020990 0.738607 0.431139 O\n0.551447 0.984074 0.822553 O\n0.469370 0.297734 0.788829 O\n0.003616 0.816922 0.180011 O\n0.914887 0.479637 0.121522 O\n0.085115 0.520361 0.878477 O\n0.025088 0.840716 0.876835 O\n0.550286 0.714244 0.904296 O\n0.974915 0.159283 0.123165 O\n",
"nsites": 26,
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],
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"density_atomic": 0.09053470846840979,
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"formula_full": "Li4 Mn2 P4 O16",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-112310",
"created_at": "2022-09-04T14:38:26.346990Z",
"updated_at": "2022-09-04T14:38:26.347011Z",
"structure_string": "Mn2 Nb8 Se16\n1.0\n6.961045 -0.000000 0.000000\n-3.480522 6.028442 0.000000\n-0.000000 -0.000000 12.391524\nMn Nb Se\n2 8 16\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.492257 0.507742 0.750000 Nb\n0.492257 0.984515 0.750000 Nb\n0.507742 0.492257 0.250000 Nb\n0.015485 0.507742 0.750000 Nb\n0.507742 0.015485 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.984514 0.492257 0.250000 Nb\n0.833936 0.667874 0.614478 Se\n0.166063 0.833936 0.114479 Se\n0.332126 0.166063 0.885521 Se\n0.833936 0.667874 0.885521 Se\n0.833936 0.166063 0.885521 Se\n0.332126 0.166063 0.614478 Se\n0.833936 0.166063 0.614478 Se\n0.666666 0.333333 0.391003 Se\n0.166063 0.332126 0.385521 Se\n0.166063 0.833936 0.385521 Se\n0.333333 0.666666 0.608996 Se\n0.166063 0.332126 0.114479 Se\n0.666666 0.333333 0.108996 Se\n0.333333 0.666666 0.891003 Se\n0.667874 0.833936 0.385521 Se\n0.667874 0.833936 0.114479 Se\n",
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],
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"density": 6.758658123450222,
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"formula_full": "Mn2 Nb8 Se16",
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{
"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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"elements": [
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],
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"formula_full": "Ga2 I6 O18",
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},
{
"id": "jvasp-119630",
"created_at": "2022-09-04T14:38:50.219989Z",
"updated_at": "2022-09-04T14:38:50.220015Z",
"structure_string": "Nb8 Fe2 S16\n1.0\n6.674036 0.000000 0.000000\n-3.337018 5.779885 0.000000\n0.000000 0.000000 11.667544\nNb Fe S\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.493468 0.986937 0.750000 Nb\n0.013064 0.506533 0.750000 Nb\n0.493468 0.506533 0.750000 Nb\n0.506533 0.013064 0.250000 Nb\n0.986937 0.493468 0.250000 Nb\n0.506533 0.493468 0.250000 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.835356 0.670711 0.614409 S\n0.164645 0.835356 0.385590 S\n0.670711 0.835356 0.385590 S\n0.164645 0.329290 0.385590 S\n0.164645 0.835356 0.114410 S\n0.670711 0.835356 0.114410 S\n0.164645 0.329290 0.114410 S\n0.666667 0.333334 0.389453 S\n0.329290 0.164645 0.885590 S\n0.835356 0.670711 0.885590 S\n0.333334 0.666667 0.610547 S\n0.329290 0.164645 0.614409 S\n0.666667 0.333334 0.110547 S\n0.333334 0.666667 0.889452 S\n0.835356 0.164645 0.885590 S\n0.835356 0.164645 0.614409 S\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Nb8 Fe2 S16",
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},
{
"id": "jvasp-119512",
"created_at": "2022-09-04T14:38:51.691731Z",
"updated_at": "2022-09-04T14:38:51.691751Z",
"structure_string": "Ca10 Rh4 N12\n1.0\n5.903544 -0.051268 -1.228674\n-3.647906 5.507141 0.000000\n-0.222819 -0.147594 12.008015\nCa Rh N\n10 4 12\ndirect\n-0.000000 0.394266 0.750000 Ca\n-0.000000 0.605735 0.250000 Ca\n0.118069 0.805898 0.000354 Ca\n0.881929 0.687828 0.499646 Ca\n0.881930 0.194102 -0.000354 Ca\n0.118069 0.312172 0.500355 Ca\n0.331327 0.049492 0.734588 Ca\n0.668672 0.718165 0.765413 Ca\n0.668672 0.950509 0.265413 Ca\n0.331326 0.281835 0.234587 Ca\n0.524895 0.692247 0.035984 Rh\n0.475103 0.167352 0.464017 Rh\n0.524895 0.832648 0.535984 Rh\n0.475103 0.307753 0.964017 Rh\n0.103544 -0.002293 0.374612 N\n0.265310 0.682471 0.628592 N\n0.734688 0.417160 0.871409 N\n0.734688 0.317530 0.371409 N\n0.265310 0.582840 0.128591 N\n0.574434 0.348442 0.607603 N\n0.425564 0.774007 0.892398 N\n0.425564 0.651558 0.392397 N\n0.574434 0.225994 0.107603 N\n0.896455 0.002293 0.625388 N\n0.103544 0.105838 0.874613 N\n0.896454 0.894162 0.125388 N\n",
"nsites": 26,
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"elements": [
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],
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"volume": 385.98539254326676,
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"formula_full": "Ca10 Rh4 N12",
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{
"id": "jvasp-119171",
"created_at": "2022-09-04T14:38:51.749687Z",
"updated_at": "2022-09-04T14:38:51.749722Z",
"structure_string": "Li2 Al2 Si6 O16\n1.0\n6.650048 -0.058349 -2.434886\n-2.200021 6.158189 -3.187961\n-0.009337 -0.016322 7.545671\nLi Al Si O\n2 2 6 16\ndirect\n0.879843 0.754373 0.715801 Li\n0.120158 0.245627 0.284199 Li\n0.801919 0.147228 0.842069 Al\n0.198081 0.852772 0.157931 Al\n0.289310 0.574065 0.777793 Si\n0.239889 0.173684 0.816404 Si\n0.710690 0.425935 0.222206 Si\n0.366424 0.775292 0.533628 Si\n0.633576 0.224708 0.466371 Si\n0.760111 0.826317 0.183595 Si\n0.842480 0.282032 0.119501 O\n0.457879 0.318860 0.049580 O\n0.542121 0.681140 0.950419 O\n0.193878 0.319594 0.701160 O\n0.806122 0.680406 0.298840 O\n0.157520 0.717968 0.880499 O\n0.269721 0.960345 0.648199 O\n0.626274 0.871872 0.679051 O\n0.957428 0.900505 0.139996 O\n0.042572 0.099496 0.860004 O\n0.373726 0.128128 0.320949 O\n0.717545 0.298383 0.723175 O\n0.265787 0.561879 0.546096 O\n0.734213 0.438122 0.453904 O\n0.730279 0.039655 0.351801 O\n0.282455 0.701618 0.276825 O\n",
"nsites": 26,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.659017655386426,
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"formula_full": "Li2 Al2 Si6 O16",
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},
{
"id": "jvasp-116576",
"created_at": "2022-09-04T14:38:52.687600Z",
"updated_at": "2022-09-04T14:38:52.687633Z",
"structure_string": "K2 Zn4 P4 O16\n1.0\n4.987811 -0.213422 -1.033397\n-2.954170 8.080975 -0.185662\n-0.102669 1.034670 9.058944\nK Zn P O\n2 4 4 16\ndirect\n0.530902 0.821707 0.687977 K\n0.469097 0.178293 0.312023 K\n0.714435 0.863143 0.141072 Zn\n0.285564 0.136857 0.858928 Zn\n0.235911 0.527636 0.283689 Zn\n0.764088 0.472364 0.716310 Zn\n0.099191 0.755353 0.970503 P\n0.900809 0.244647 0.029497 P\n0.102513 0.306512 0.582788 P\n0.897486 0.693488 0.417212 P\n0.187285 0.230313 0.015549 O\n0.075181 0.129949 0.650947 O\n0.924818 0.870051 0.349053 O\n0.350979 0.441060 0.685241 O\n0.649020 0.558939 0.314758 O\n0.812714 0.769687 0.984450 O\n0.850423 0.687859 0.579817 O\n0.813375 0.330968 0.574663 O\n0.049889 0.597457 0.883701 O\n0.950111 0.402543 0.116298 O\n0.186624 0.669031 0.425337 O\n0.734033 0.094912 0.121258 O\n0.708316 0.249112 0.871944 O\n0.291683 0.750888 0.128055 O\n0.149576 0.312141 0.420182 O\n0.265966 0.905087 0.878741 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Zn",
"P",
"O"
],
"chemical_system": "K-O-P-Zn",
"density": 3.2952730446164513,
"density_atomic": 0.0716891222420018,
"volume": 362.6770587625762,
"volume_molar": 8.400354993427023,
"formula_full": "K2 Zn4 P4 O16",
"formula_reduced": "KZn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 1.843905984615385,
"spacegroup": 2
},
{
"id": "jvasp-116679",
"created_at": "2022-09-04T14:38:52.483664Z",
"updated_at": "2022-09-04T14:38:52.483690Z",
"structure_string": "Mg3 Fe3 P4 O16\n1.0\n5.136158 -0.005393 0.010027\n-0.582794 7.592835 -0.063099\n0.000897 -0.083072 8.261855\nMg Fe P O\n3 3 4 16\ndirect\n-0.000743 0.500226 0.500024 Mg\n0.502367 0.998195 0.000195 Mg\n0.403346 0.891598 0.641289 Mg\n0.906652 0.394429 0.865752 Fe\n0.594355 0.114218 0.361615 Fe\n0.090352 0.607482 0.135159 Fe\n0.041506 0.189881 0.195956 P\n0.536555 0.693471 0.304931 P\n0.459964 0.307304 0.697279 P\n0.961238 0.808973 0.800746 P\n0.549315 0.249698 0.868288 O\n0.693823 0.887015 0.797961 O\n0.192628 0.388182 0.699990 O\n0.955253 0.252376 0.367646 O\n0.449370 0.752501 0.134021 O\n0.052470 0.744466 0.631339 O\n0.826157 0.051310 0.138259 O\n0.552996 0.853483 0.425157 O\n0.183752 0.944639 0.855569 O\n0.676632 0.442813 0.638908 O\n0.060128 0.349159 0.080099 O\n0.805644 0.614669 0.302034 O\n0.938610 0.652465 0.920111 O\n0.436007 0.143442 0.581807 O\n0.320767 0.555065 0.359620 O\n0.310880 0.112957 0.196235 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 3.197617589966989,
"density_atomic": 0.08070941062556898,
"volume": 322.1433510476302,
"volume_molar": 7.461510018872779,
"formula_full": "Mg3 Fe3 P4 O16",
"formula_reduced": "Mg3Fe3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy_above_hull": 2.778082371153846,
"spacegroup": 1
}
]
}