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{
"id": "jvasp-9445",
"created_at": "2022-09-04T14:38:11.787294Z",
"updated_at": "2022-09-04T14:38:11.787319Z",
"structure_string": "Nd2 Nb2 O8\n1.0\n4.887937 0.019793 -1.846714\n-1.233758 4.943717 -2.089099\n-0.020699 0.000718 6.775720\nNd Nb O\n2 2 8\ndirect\n0.121109 0.371110 0.742219 Nd\n0.878891 0.628890 0.257781 Nd\n0.644358 0.894358 0.788717 Nb\n0.355642 0.105642 0.211284 Nb\n0.785654 0.945248 0.583673 O\n0.298018 0.638425 0.583672 O\n0.214346 0.054752 0.416328 O\n0.701982 0.361576 0.416328 O\n0.081025 0.275007 0.064600 O\n0.483574 0.789594 0.064600 O\n0.918975 0.724993 0.935400 O\n0.516426 0.210407 0.935400 O\n",
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{
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"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.967746 0.006616 0.003047\n0.818400 6.401027 0.047124\n0.822961 0.630702 6.369763\nLi Cr Fe O\n6 3 3 12\ndirect\n0.498300 0.163906 0.834461 Li\n0.499393 0.496765 0.500436 Li\n0.000581 -0.000462 0.003198 Li\n0.993052 0.338237 0.663922 Li\n0.506936 0.836139 0.161767 Li\n0.001712 0.665536 0.336089 Li\n0.750007 0.413742 0.086280 Cr\n0.250007 0.583910 0.916069 Cr\n0.250017 0.921055 0.578940 Cr\n0.750128 0.081299 0.418720 Fe\n0.249826 0.246485 0.253501 Fe\n0.750039 0.753824 0.746175 Fe\n0.120967 0.637990 0.633956 O\n0.877041 0.032998 0.695446 O\n0.623128 0.471016 0.802558 O\n0.879912 0.357899 0.366618 O\n0.876890 0.697471 0.028983 O\n0.619869 0.133492 0.142268 O\n0.384045 0.198828 0.529957 O\n0.379106 0.866030 0.861976 O\n0.623060 0.804642 0.467021 O\n0.121743 0.300866 0.971436 O\n0.378201 0.528464 0.199111 O\n0.116047 0.969877 0.301106 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li6 Cr3 Fe3 O12",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 5
},
{
"id": "jvasp-113156",
"created_at": "2022-09-04T14:38:47.322444Z",
"updated_at": "2022-09-04T14:38:47.322469Z",
"structure_string": "Ca2 Fe3 O8\n1.0\n4.704397 -0.015391 -1.451760\n-0.847202 5.046059 -2.798721\n-0.019032 0.059975 6.190390\nCa Fe O\n2 3 8\ndirect\n0.669647 0.724541 0.449083 Ca\n0.330354 0.275460 0.550918 Ca\n0.500000 0.000000 -0.000000 Fe\n0.000002 0.743653 0.000003 Fe\n-0.000002 0.256347 0.999997 Fe\n0.036170 0.397797 0.795588 O\n0.963831 0.602204 0.204413 O\n0.100424 0.903356 0.806708 O\n0.899577 0.096645 0.193293 O\n0.389713 0.320846 0.199201 O\n0.389718 0.878359 0.199206 O\n0.610283 0.121641 0.800794 O\n0.610288 0.679154 0.800800 O\n",
"nsites": 13,
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"elements": [
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"density": 4.226739659565298,
"density_atomic": 0.0880794331890418,
"volume": 147.59404697914616,
"volume_molar": 6.837170201895931,
"formula_full": "Ca2 Fe3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
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{
"id": "jvasp-50542",
"created_at": "2022-09-04T14:37:10.731914Z",
"updated_at": "2022-09-04T14:37:10.731945Z",
"structure_string": "Hf4 Bi4 O16\n1.0\n5.466766 -0.009500 0.003980\n-0.370515 7.752983 0.016918\n-0.190387 -1.134496 7.693481\nHf Bi O\n4 4 16\ndirect\n0.782023 0.324418 0.637584 Hf\n0.742964 0.822157 0.672414 Hf\n0.257036 0.177842 0.327587 Hf\n0.217977 0.675581 0.362416 Hf\n0.279860 0.146382 0.818854 Bi\n0.242627 0.631559 0.864394 Bi\n0.757372 0.368440 0.135606 Bi\n0.720139 0.853617 0.181146 Bi\n0.410361 0.174390 0.081201 O\n0.389341 0.928840 0.319487 O\n0.924100 0.092941 0.188508 O\n0.104887 0.420980 0.327840 O\n0.904687 0.816449 0.432834 O\n0.414664 0.696811 0.588023 O\n0.585336 0.303188 0.411977 O\n0.610659 0.071159 0.680513 O\n0.895112 0.579019 0.672160 O\n0.075899 0.907058 0.811492 O\n0.493494 0.613251 0.187982 O\n0.589638 0.825609 0.918799 O\n0.506505 0.386748 0.812018 O\n0.996754 0.322854 0.883491 O\n0.095312 0.183550 0.567166 O\n0.003245 0.677145 0.116509 O\n",
"nsites": 24,
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"density": 9.1939068872121,
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"volume": 326.1639520680841,
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"formula_full": "Hf4 Bi4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "jvasp-42742",
"created_at": "2022-09-04T14:35:56.447810Z",
"updated_at": "2022-09-04T14:35:56.447824Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n5.025379 0.000000 0.000000\n0.000000 6.863496 0.000000\n0.000000 0.000000 9.475464\nLi Mn Si O\n4 4 4 16\ndirect\n0.752960 0.471025 0.190719 Li\n0.252960 0.971026 0.309280 Li\n0.752960 0.028975 0.690719 Li\n0.252960 0.528975 0.809280 Li\n0.812820 0.976911 0.115801 Mn\n0.312819 0.476911 0.384199 Mn\n0.812820 0.523090 0.615801 Mn\n0.312819 0.023089 0.884199 Mn\n0.738760 0.731360 0.910246 Si\n0.238760 0.231359 0.589754 Si\n0.738760 0.768641 0.410246 Si\n0.238760 0.268641 0.089754 Si\n0.872659 0.567249 0.809830 O\n0.867687 0.958996 0.902035 O\n0.367686 0.458996 0.597964 O\n0.372659 0.067249 0.690169 O\n0.921163 0.258725 0.627575 O\n0.788106 0.798046 0.580857 O\n0.288106 0.201955 0.419143 O\n0.921163 0.241275 0.127575 O\n0.872659 0.932752 0.309830 O\n0.867687 0.541005 0.402035 O\n0.367686 0.041005 0.097965 O\n0.372659 0.432752 0.190169 O\n0.421163 0.758726 0.872425 O\n0.788106 0.701955 0.080857 O\n0.421163 0.741275 0.372425 O\n0.288106 0.298046 0.919143 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.1290200815516296,
"density_atomic": 0.0856728747507235,
"volume": 326.82456473498394,
"volume_molar": 7.029226902356449,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.554514263054187,
"spacegroup": 33
},
{
"id": "jvasp-74686",
"created_at": "2022-09-04T14:36:19.803003Z",
"updated_at": "2022-09-04T14:36:19.803028Z",
"structure_string": "Be2 Fe1 Co1\n1.0\n-1.880133 1.880133 2.658371\n1.880133 -1.880133 2.658371\n1.880133 1.880133 -2.658371\nBe Fe Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.749999 0.250000 0.499999 Fe\n0.500000 0.500000 0.000000 Co\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Co-Fe",
"density": 5.866820687958637,
"density_atomic": 0.10641608196353063,
"volume": 37.58830363037442,
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"formula_full": "Be2 Fe1 Co1",
"formula_reduced": "Be2FeCo",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-111645",
"created_at": "2022-09-04T14:38:50.613783Z",
"updated_at": "2022-09-04T14:38:50.613808Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.188625 -0.095403 0.868763\n-9.104659 4.574097 0.868763\n-0.032130 -0.132755 4.956593\nLi Mn Co O\n8 2 4 14\ndirect\n0.858222 0.141779 0.499999 Li\n0.286137 0.713864 0.499999 Li\n0.713864 0.286137 0.499999 Li\n0.141779 0.858221 0.499999 Li\n0.568415 0.431585 0.499999 Li\n-0.000000 -0.000001 0.500000 Li\n0.431585 0.568415 0.499999 Li\n0.500001 0.500001 -0.000001 Li\n0.928835 0.071167 -0.000001 Mn\n0.071167 0.928834 -0.000001 Mn\n0.214209 0.785792 -0.000001 Co\n0.642460 0.357542 -0.000001 Co\n0.357542 0.642459 -0.000001 Co\n0.785793 0.214209 -0.000001 Co\n0.221471 0.221471 0.768972 O\n0.613596 0.899194 0.221919 O\n0.046457 0.476156 0.216919 O\n0.476156 0.046457 0.216919 O\n0.899194 0.613596 0.221919 O\n0.321884 0.170379 0.226371 O\n0.778530 0.778530 0.231026 O\n0.170379 0.321884 0.226372 O\n0.100806 0.386404 0.778079 O\n0.523845 0.953544 0.783079 O\n0.953544 0.523845 0.783079 O\n0.386405 0.100806 0.778079 O\n0.829622 0.678117 0.773626 O\n0.678117 0.829622 0.773626 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.53206018778771,
"density_atomic": 0.12224618773262386,
"volume": 229.04599741990674,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-40665",
"created_at": "2022-09-04T14:38:03.390695Z",
"updated_at": "2022-09-04T14:38:03.390725Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.317198 -0.000000 0.000000\n-0.000000 8.594108 0.000000\n0.000000 0.000000 9.104154\nLi Mn P O\n4 4 4 16\ndirect\n0.250000 0.126338 0.898128 Li\n0.750000 0.626338 0.601871 Li\n0.250000 0.373662 0.398128 Li\n0.750000 0.873662 0.101871 Li\n0.250000 0.374324 0.101664 Mn\n0.750000 0.874324 0.398336 Mn\n0.250000 0.125676 0.601664 Mn\n0.750000 0.625676 0.898335 Mn\n0.250000 0.029146 0.244567 P\n0.750000 0.529146 0.255433 P\n0.250000 0.470854 0.744567 P\n0.750000 0.970854 0.755432 P\n0.988275 0.426193 0.255736 O\n0.750000 0.633964 0.115715 O\n0.250000 0.133963 0.384285 O\n0.011726 0.926193 0.244264 O\n0.488274 0.926193 0.244264 O\n0.750000 0.633421 0.394116 O\n0.250000 0.366579 0.605884 O\n0.488274 0.573808 0.744263 O\n0.988275 0.073808 0.755736 O\n0.750000 0.866037 0.615715 O\n0.250000 0.366037 0.884285 O\n0.011726 0.573808 0.744263 O\n0.511726 0.426193 0.255736 O\n0.750000 0.866579 0.894115 O\n0.511726 0.073808 0.755736 O\n0.250000 0.133421 0.105884 O\n",
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{
"id": "jvasp-68367",
"created_at": "2022-09-04T14:36:00.204727Z",
"updated_at": "2022-09-04T14:36:00.204742Z",
"structure_string": "Zr2 Be2 Tl1\n1.0\n-2.134338 2.134338 5.184333\n2.134338 -2.134338 5.184333\n2.134338 2.134338 -5.184333\nZr Be Tl\n2 2 1\ndirect\n0.750000 0.250000 0.500001 Zr\n0.250000 0.750000 0.500001 Zr\n0.597491 0.597491 0.000000 Be\n0.402509 0.402509 0.000000 Be\n0.000000 0.000000 0.000000 Tl\n",
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{
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"updated_at": "2022-09-04T14:35:41.767797Z",
"structure_string": "Be1 Re1 Bi4\n1.0\n-0.000000 4.517301 4.517301\n4.517301 -0.000000 4.517301\n4.517301 4.517301 0.000000\nBe Re Bi\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Re\n0.123793 0.625403 0.625403 Bi\n0.625403 0.625403 0.625403 Bi\n0.625403 0.123793 0.625403 Bi\n0.625403 0.625403 0.123793 Bi\n",
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},
{
"id": "jvasp-67039",
"created_at": "2022-09-04T14:35:45.628398Z",
"updated_at": "2022-09-04T14:35:45.628424Z",
"structure_string": "Ta1 Be2 Tl1\n1.0\n2.945087 -0.000000 -0.000000\n-0.000000 2.945087 -0.000000\n0.000000 0.000000 7.599835\nTa Be Tl\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.794952 Be\n0.000000 0.000000 0.205048 Be\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"spacegroup": 123
},
{
"id": "jvasp-49773",
"created_at": "2022-09-04T14:35:43.299771Z",
"updated_at": "2022-09-04T14:35:43.299801Z",
"structure_string": "Li2 Ta2 O6\n1.0\n5.411104 0.000017 0.000000\n0.000017 5.411118 0.000000\n0.000000 0.000000 3.942800\nLi Ta O\n2 2 6\ndirect\n-0.000032 0.499965 0.500000 Li\n0.499927 -0.000066 0.500000 Li\n0.999984 -0.000002 0.000000 Ta\n0.499999 0.499985 0.000000 Ta\n0.000079 0.000056 0.500000 O\n0.176460 0.676464 0.000000 O\n0.323570 0.176473 0.000000 O\n0.500054 0.500077 0.500000 O\n0.676473 0.823571 0.000000 O\n0.823562 0.323560 0.000000 O\n",
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"volume": 115.44566602300418,
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"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
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"spacegroup": 127
}
]
}