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{
"id": "jvasp-39634",
"created_at": "2022-09-04T14:37:53.655234Z",
"updated_at": "2022-09-04T14:37:53.655253Z",
"structure_string": "Tb1 Mn12\n1.0\n-4.135248 4.135248 2.280162\n4.135248 -4.135248 2.280162\n4.135248 4.135248 -2.280162\nTb Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.499999 0.499999 0.500000 Mn\n0.000001 0.000001 0.500000 Mn\n0.499999 0.999998 0.000000 Mn\n0.999998 0.499999 0.000000 Mn\n-0.000000 0.364749 0.364749 Mn\n-0.000000 0.635253 0.635253 Mn\n0.635253 -0.000000 0.635253 Mn\n0.364749 -0.000000 0.364749 Mn\n0.500001 0.273066 0.773067 Mn\n0.500000 0.726934 0.226933 Mn\n0.726934 0.500000 0.226933 Mn\n0.273066 0.500001 0.773067 Mn\n",
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{
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"structure_string": "Mg2 Mn3 O8\n1.0\n5.206096 2.753919 -0.077182\n-5.206096 2.753919 0.077182\n-1.643293 0.000000 4.553029\nMg Mn O\n2 3 8\ndirect\n0.267479 0.732521 0.336932 Mg\n0.732521 0.267479 0.663068 Mg\n0.000000 -0.000000 0.500000 Mn\n0.281115 0.281115 0.000000 Mn\n0.718886 0.718886 -0.000000 Mn\n0.099630 0.900370 0.913924 O\n0.122653 0.347144 0.597636 O\n0.652856 0.877348 0.597636 O\n0.380645 0.619355 0.065172 O\n0.619355 0.380645 0.934828 O\n0.347144 0.122652 0.402364 O\n0.877348 0.652856 0.402364 O\n0.900370 0.099630 0.086076 O\n",
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"formula_full": "Mg2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-23468",
"created_at": "2022-09-04T14:37:38.448778Z",
"updated_at": "2022-09-04T14:37:38.448803Z",
"structure_string": "Mg1 Fe6 Ge6\n1.0\n2.539813 -4.399086 -0.000000\n2.539813 4.399086 0.000000\n-0.000000 -0.000000 7.769599\nMg Fe Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000001 0.249128 Fe\n0.499999 0.499999 0.249128 Fe\n-0.000001 0.500000 0.249128 Fe\n0.500000 -0.000001 0.750872 Fe\n0.499999 0.499999 0.750872 Fe\n-0.000001 0.500000 0.750872 Fe\n0.000000 0.000000 0.337392 Ge\n0.000000 0.000000 0.662608 Ge\n0.333332 0.666667 0.000000 Ge\n0.666667 0.333332 0.000000 Ge\n0.333332 0.666667 0.500000 Ge\n0.666667 0.333332 0.500000 Ge\n",
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"density": 7.605729339244176,
"density_atomic": 0.07487736584820996,
"volume": 173.61721867130535,
"volume_molar": 8.042671763063854,
"formula_full": "Mg1 Fe6 Ge6",
"formula_reduced": "Mg(FeGe)6",
"formula_anonymous": "AB6C6",
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"spacegroup": 191
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{
"id": "jvasp-9286",
"created_at": "2022-09-04T14:37:35.966952Z",
"updated_at": "2022-09-04T14:37:35.966977Z",
"structure_string": "Zn1 Sn4 O8\n1.0\n3.259821 0.023470 0.326247\n-1.641468 7.456147 -0.583366\n-0.764840 -2.423963 7.805636\nZn Sn O\n1 4 8\ndirect\n0.736560 0.131766 0.859692 Zn\n0.780489 0.219900 0.469750 Sn\n0.498846 0.656597 0.809842 Sn\n0.372454 0.403586 0.148199 Sn\n0.085424 0.829725 0.466414 Sn\n0.513918 0.686751 0.324815 O\n0.850802 0.360296 0.298245 O\n0.026603 0.712178 0.655816 O\n0.353892 0.366639 0.619740 O\n0.189617 0.038210 0.349209 O\n0.232932 0.124444 0.979290 O\n0.678535 0.015916 0.605687 O\n0.892971 0.444635 0.004512 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.884163968952975,
"density_atomic": 0.06893564178284073,
"volume": 188.5816924857574,
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"formula_full": "Zn1 Sn4 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 8
},
{
"id": "jvasp-54486",
"created_at": "2022-09-04T14:37:46.242285Z",
"updated_at": "2022-09-04T14:37:46.242311Z",
"structure_string": "Ba1 Co2 P2 O8\n1.0\n4.814443 -0.003360 -0.006183\n-2.404793 4.174879 -0.003106\n-2.394770 -1.376480 7.882704\nBa Co P O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.336524 0.167848 0.505320 Co\n0.663476 0.832152 0.494679 Co\n0.149367 0.574671 0.724277 P\n0.850633 0.425329 0.275722 P\n0.902226 0.144011 0.340630 O\n0.278542 0.639197 0.917782 O\n0.721458 0.360803 0.082217 O\n0.583063 0.438950 0.341057 O\n0.097774 0.855989 0.659369 O\n0.802972 0.241957 0.659370 O\n0.197028 0.758043 0.340629 O\n0.416936 0.561050 0.658943 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "Ba-Co-O-P",
"density": 4.670180077447103,
"density_atomic": 0.08213628417003566,
"volume": 158.273534423445,
"volume_molar": 7.331888483697624,
"formula_full": "Ba1 Co2 P2 O8",
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"formula_anonymous": "AB2C2D8",
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},
{
"id": "jvasp-23734",
"created_at": "2022-09-04T14:37:39.399045Z",
"updated_at": "2022-09-04T14:37:39.399056Z",
"structure_string": "Zr1 Mn6 Ge6\n1.0\n2.521494 -4.367356 0.000000\n2.521494 4.367356 0.000000\n-0.000000 -0.000000 8.062989\nZr Mn Ge\n1 6 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 -0.000001 0.251174 Mn\n0.499999 0.499999 0.251174 Mn\n-0.000001 0.500000 0.251174 Mn\n0.500000 -0.000001 0.748827 Mn\n0.499999 0.499999 0.748827 Mn\n-0.000001 0.500000 0.748827 Mn\n0.000000 0.000000 0.158044 Ge\n0.000000 0.000000 0.841956 Ge\n0.333332 0.666666 0.500000 Ge\n0.666666 0.333332 0.500000 Ge\n0.333332 0.666666 0.000000 Ge\n0.666666 0.333332 0.000000 Ge\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ge-Mn-Zr",
"density": 8.01071626014968,
"density_atomic": 0.0732050018390238,
"volume": 177.583493933744,
"volume_molar": 8.226406131704712,
"formula_full": "Zr1 Mn6 Ge6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 191
},
{
"id": "jvasp-38510",
"created_at": "2022-09-04T14:37:45.498110Z",
"updated_at": "2022-09-04T14:37:45.498126Z",
"structure_string": "Pr1 Al8 Fe4\n1.0\n-0.000000 -0.000000 -5.062447\n4.399683 4.399683 2.531225\n4.399683 -4.399683 -2.531225\nPr Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.225070 0.225070 Al\n0.274929 0.774929 0.225071 Al\n-0.000000 0.342348 0.342348 Al\n0.657653 0.657653 0.342348 Al\n0.342347 0.342348 0.657653 Al\n0.000000 0.657653 0.657653 Al\n0.725072 0.225071 0.774929 Al\n0.500000 0.774929 0.774929 Al\n0.000001 0.500000 0.000000 Fe\n0.500001 0.500000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.499999 0.000000 0.500000 Fe\n",
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"elements": [
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"Al",
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],
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"density": 4.915284036838038,
"density_atomic": 0.0663300148151831,
"volume": 195.98970445313802,
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"formula_full": "Pr1 Al8 Fe4",
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"formula_anonymous": "AB4C8",
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"spacegroup": 139
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{
"id": "jvasp-35211",
"created_at": "2022-09-04T14:37:59.816290Z",
"updated_at": "2022-09-04T14:37:59.816299Z",
"structure_string": "Li1 C12\n1.0\n2.147236 -3.719121 0.000000\n2.147236 3.719121 -0.000000\n-0.000000 0.000000 6.973156\nLi C\n1 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.333226 0.000000 0.266485 C\n0.666775 0.666775 0.266485 C\n0.000000 0.333226 0.266485 C\n0.666775 0.000001 0.266485 C\n0.333227 0.333227 0.266485 C\n0.000001 0.666775 0.266485 C\n0.666775 0.000001 0.733515 C\n0.333227 0.333227 0.733515 C\n0.000001 0.666775 0.733515 C\n0.333226 0.000000 0.733515 C\n0.666775 0.666775 0.733515 C\n0.000000 0.333226 0.733515 C\n",
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"elements": [
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"density": 2.252403206916614,
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"volume": 111.37288372592383,
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"formula_full": "Li1 C12",
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{
"id": "jvasp-111737",
"created_at": "2022-09-04T14:38:54.032005Z",
"updated_at": "2022-09-04T14:38:54.032032Z",
"structure_string": "Na3 Eu2 Ge2 Se6\n1.0\n7.254895 0.039341 1.153411\n-3.854690 6.146254 1.153411\n0.090785 0.165155 7.630795\nNa Eu Ge Se\n3 2 2 6\ndirect\n0.666072 0.333928 -0.000000 Na\n0.333928 0.666071 -0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.833382 0.166618 0.500000 Eu\n0.166618 0.833382 0.500000 Eu\n0.559140 0.559139 0.320729 Ge\n0.440860 0.440861 0.679271 Ge\n0.219144 0.219144 0.253420 Se\n0.780856 0.780856 0.746580 Se\n0.582653 0.940722 0.261584 Se\n0.417347 0.059278 0.738416 Se\n0.059277 0.417347 0.738416 Se\n0.940723 0.582653 0.261584 Se\n",
"nsites": 13,
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"density_atomic": 0.03838637291362678,
"volume": 338.661848287967,
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"formula_full": "Na3 Eu2 Ge2 Se6",
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{
"id": "jvasp-111729",
"created_at": "2022-09-04T14:38:53.544416Z",
"updated_at": "2022-09-04T14:38:53.544438Z",
"structure_string": "Tb1 Ga4 Co8\n1.0\n6.318598 -0.002371 -0.946995\n-4.687549 4.236928 -0.946995\n0.000913 0.002371 6.389168\nTb Ga Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.343295 0.000000 0.343295 Ga\n0.656705 0.000000 0.656705 Ga\n-0.000000 0.343295 0.343295 Ga\n-0.000000 0.656705 0.656705 Ga\n0.275522 0.500000 0.775522 Co\n0.724478 0.500000 0.224477 Co\n0.500000 0.275522 0.775522 Co\n0.500000 0.724478 0.224477 Co\n0.500000 0.500000 0.499999 Co\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.829584512730598,
"density_atomic": 0.07602133537103613,
"volume": 171.0046256955512,
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"formula_full": "Tb1 Ga4 Co8",
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{
"id": "jvasp-120743",
"created_at": "2022-09-04T14:38:53.370640Z",
"updated_at": "2022-09-04T14:38:53.370668Z",
"structure_string": "Mn4 Ni1 O8\n1.0\n5.109946 -0.013723 2.810532\n1.921294 4.735015 2.810532\n0.093911 0.063059 5.720200\nMn Ni O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.736783 0.736783 0.797163 O\n0.722732 0.236897 0.776176 O\n0.236896 0.722732 0.776176 O\n0.250718 0.250719 0.772086 O\n0.749282 0.749281 0.227913 O\n0.763104 0.277268 0.223823 O\n0.277268 0.763103 0.223824 O\n0.263217 0.263217 0.202837 O\n",
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],
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"volume": 136.73639136779562,
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"formula_full": "Mn4 Ni1 O8",
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"spacegroup": 12
},
{
"id": "jvasp-111659",
"created_at": "2022-09-04T14:38:50.682525Z",
"updated_at": "2022-09-04T14:38:50.682554Z",
"structure_string": "Li2 Mn3 F8\n1.0\n5.325446 -0.103213 0.013490\n-2.669401 4.886282 -1.792371\n-0.005468 -0.025685 5.960595\nLi Mn F\n2 3 8\ndirect\n0.459914 0.911966 0.257183 Li\n0.540087 0.088033 0.742818 Li\n0.000000 0.000000 0.000000 Mn\n0.227971 0.466795 0.653387 Mn\n0.772029 0.533204 0.346613 Mn\n0.219724 0.767329 0.953130 F\n0.223918 0.743561 0.465540 F\n0.312932 0.247637 0.323785 F\n0.290308 0.233133 0.817294 F\n0.709693 0.766866 0.182706 F\n0.687068 0.752362 0.676215 F\n0.776082 0.256438 0.534460 F\n0.780277 0.232670 0.046871 F\n",
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"elements": [
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"F"
],
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"density": 3.583882275178361,
"density_atomic": 0.08484683518910367,
"volume": 153.21726462779728,
"volume_molar": 7.097661034236648,
"formula_full": "Li2 Mn3 F8",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.0186564603183024,
"spacegroup": 2
}
]
}