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{
"id": "jvasp-26342",
"created_at": "2022-09-04T14:38:28.820913Z",
"updated_at": "2022-09-04T14:38:28.820939Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793530 -0.000034 1.099267\n1.483365 5.742831 1.976133\n-0.002534 -0.035645 7.104249\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000000 -0.000000 0.000000 Hg\n0.819310 0.611106 0.750283 Pb\n0.180690 0.388895 0.249717 Pb\n0.430201 0.795541 0.344070 Cl\n0.569799 0.204460 0.655930 Cl\n0.193279 0.680292 0.933160 O\n0.806720 0.319709 0.066840 O\n",
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{
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"structure_string": "Li8 Fe2 O6 F2\n1.0\n5.549130 -0.007705 -0.020119\n0.120700 5.548684 -0.013638\n0.040333 0.029256 6.159074\nLi Fe O F\n8 2 6 2\ndirect\n0.122699 0.027050 0.303649 Li\n0.799305 0.827647 0.495041 Li\n0.804035 0.822947 0.995050 Li\n0.299944 0.639161 0.213963 Li\n0.121113 0.391398 0.489018 Li\n0.615263 0.323370 0.713711 Li\n0.367419 0.144991 0.989000 Li\n0.003252 0.146225 0.803338 Li\n0.663861 0.299768 0.250677 Fe\n0.276181 0.687474 0.750927 Fe\n0.162628 0.862303 0.989209 O\n0.141071 0.745264 0.480626 O\n0.265855 0.355164 0.767002 O\n0.331492 0.289773 0.267050 O\n0.721343 0.164572 0.980299 O\n0.838595 0.186233 0.488929 O\n0.666054 0.672681 0.238445 F\n0.649116 0.689469 0.738437 F\n",
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"formula_full": "Li8 Fe2 O6 F2",
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{
"id": "jvasp-109125",
"created_at": "2022-09-04T14:38:10.204106Z",
"updated_at": "2022-09-04T14:38:10.204128Z",
"structure_string": "Zn1 Ga1 P1 S1\n1.0\n3.706157 0.002453 5.599429\n1.687050 3.299920 5.599429\n0.004006 0.002453 6.714849\nZn Ga P S\n1 1 1 1\ndirect\n0.001775 0.001775 0.001775 Zn\n0.498840 0.498838 0.498838 Ga\n0.125862 0.125861 0.125861 P\n0.623527 0.623525 0.623526 S\n",
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"volume": 81.99326032119694,
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"formula_full": "Zn1 Ga1 P1 S1",
"formula_reduced": "ZnGaPS",
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{
"id": "jvasp-110202",
"created_at": "2022-09-04T14:38:18.940279Z",
"updated_at": "2022-09-04T14:38:18.940299Z",
"structure_string": "Na1 Li1 Zn1 S2\n1.0\n3.963253 0.000000 0.000000\n-1.981627 3.432278 0.000000\n-0.000000 -0.000000 6.753303\nNa Li Zn S\n1 1 1 2\ndirect\n0.666666 0.333334 0.023810 Na\n0.000000 0.000000 0.354749 Li\n0.333333 0.666667 0.613423 Zn\n0.000000 0.000000 0.739073 S\n0.333333 0.666667 0.268945 S\n",
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"formula_full": "Na1 Li1 Zn1 S2",
"formula_reduced": "NaLiZnS2",
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"spacegroup": 156
},
{
"id": "jvasp-108745",
"created_at": "2022-09-04T14:38:17.767007Z",
"updated_at": "2022-09-04T14:38:17.767016Z",
"structure_string": "Nd1 Sm1 Mn4 Ge4\n1.0\n3.985557 -0.000000 0.000000\n0.000000 3.985557 0.000000\n-0.000000 -0.000000 10.912024\nNd Sm Mn Ge\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.251800 Mn\n0.500000 0.000000 0.748200 Mn\n0.500000 0.000000 0.251800 Mn\n-0.000000 0.500000 0.748200 Mn\n0.500000 0.500000 0.125101 Ge\n0.000000 0.000000 0.621880 Ge\n0.000000 0.000000 0.378120 Ge\n0.500000 0.500000 0.874899 Ge\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:38:06.040376Z",
"updated_at": "2022-09-04T14:38:06.040409Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
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"volume": 352.1502489264032,
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"formula_full": "Na3 Mn3 Cr3 F18",
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{
"id": "jvasp-42986",
"created_at": "2022-09-04T14:38:09.856210Z",
"updated_at": "2022-09-04T14:38:09.856237Z",
"structure_string": "Li2 Ti2 Fe2 O8\n1.0\n5.756968 -0.000000 0.000000\n2.878484 5.013594 -0.082646\n2.878484 1.593278 4.754410\nLi Ti Fe O\n2 2 2 8\ndirect\n0.125028 0.124972 0.124972 Li\n0.874971 0.875028 0.875027 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.263491 0.258202 0.258201 O\n0.256587 0.273938 0.712886 O\n0.256587 0.712886 0.273938 O\n0.720106 0.258202 0.258201 O\n0.279893 0.741798 0.741798 O\n0.743413 0.726062 0.287113 O\n0.743412 0.287114 0.726062 O\n0.736509 0.741798 0.741798 O\n",
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"volume": 137.9850786720038,
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"formula_full": "Li2 Ti2 Fe2 O8",
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{
"id": "jvasp-45939",
"created_at": "2022-09-04T14:38:09.864744Z",
"updated_at": "2022-09-04T14:38:09.864771Z",
"structure_string": "Li2 Mn1 Fe3 O8\n1.0\n-0.038155 2.936636 -4.747662\n-1.577789 2.477067 4.747662\n3.506546 3.994697 2.445989\nLi Mn Fe O\n2 1 3 8\ndirect\n0.500001 0.500001 0.500000 Li\n-0.000000 -0.000000 0.500001 Li\n1.000000 0.000002 -0.000001 Mn\n0.000000 0.500000 -0.000000 Fe\n0.500001 0.500002 -0.000000 Fe\n0.500001 0.000000 1.000000 Fe\n0.761905 0.527642 0.209628 O\n0.264239 0.521792 0.213970 O\n0.262731 0.028468 0.209629 O\n0.763776 0.020517 0.215708 O\n0.236225 0.979485 0.784292 O\n0.737270 0.971532 0.790371 O\n0.735763 0.478210 0.786031 O\n0.238097 0.472361 0.790372 O\n",
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{
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"created_at": "2022-09-04T14:38:10.190994Z",
"updated_at": "2022-09-04T14:38:10.191022Z",
"structure_string": "Fe1 Cu2 Ge1 S4\n1.0\n4.854506 -0.000000 -2.194044\n-0.991621 4.752149 -2.194044\n0.012109 0.014896 6.494315\nFe Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250001 0.750001 0.500001 Cu\n0.750001 0.250000 0.500001 Cu\n0.500000 0.500000 0.000001 Ge\n0.626865 0.626865 0.748991 S\n0.877876 0.373136 0.251012 S\n0.373136 0.877876 0.251012 S\n0.122125 0.122125 0.748990 S\n",
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{
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"created_at": "2022-09-04T14:38:10.190705Z",
"updated_at": "2022-09-04T14:38:10.190726Z",
"structure_string": "Ba2 Co1 Mo1 O6\n1.0\n4.913792 0.000000 2.836979\n1.637931 4.632768 2.836979\n0.000000 0.000000 5.673959\nBa Co Mo O\n2 1 1 6\ndirect\n0.749999 0.750001 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Co\n0.500000 0.500001 0.499999 Mo\n0.255777 0.744223 0.744225 O\n0.255777 0.744223 0.255778 O\n0.744224 0.255777 0.744224 O\n0.255777 0.255777 0.744223 O\n0.744224 0.255777 0.255777 O\n0.744222 0.744223 0.255778 O\n",
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{
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"structure_string": "Na2 Li1 Bi1 F6\n1.0\n5.171790 -0.000000 2.985934\n1.723930 4.876010 2.985934\n-0.000000 -0.000000 5.971868\nNa Li Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Bi\n0.734696 0.265304 0.265303 F\n0.265304 0.265304 0.734696 F\n0.265304 0.734696 0.734696 F\n0.265304 0.734696 0.265303 F\n0.734696 0.265304 0.734696 F\n0.734696 0.734696 0.265303 F\n",
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{
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"structure_string": "Li2 Cr1 Co1 O4\n1.0\n0.000000 4.939239 -0.009277\n2.893774 0.000000 0.000000\n0.000000 -1.655221 -4.724804\nLi Cr Co O\n2 1 1 4\ndirect\n0.500000 0.499999 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.499999 0.500000 Co\n0.234564 0.000000 0.722934 O\n0.744425 0.499999 0.727241 O\n0.255575 0.499999 0.272758 O\n0.765436 0.000000 0.277066 O\n",
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}
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