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{
"id": "jvasp-46394",
"created_at": "2022-09-04T14:38:09.485568Z",
"updated_at": "2022-09-04T14:38:09.485603Z",
"structure_string": "Li4 Mn4 B4 O16\n1.0\n4.433910 0.000000 0.000000\n0.000000 5.472424 0.000000\n0.000000 0.000000 9.402558\nLi Mn B O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.989434 0.250000 0.729442 Mn\n0.510566 0.250000 0.229442 Mn\n0.489434 0.749999 0.770559 Mn\n0.010566 0.749999 0.270559 Mn\n0.561960 0.749999 0.090760 B\n0.938041 0.749999 0.590761 B\n0.061960 0.250000 0.409240 B\n0.438041 0.250000 0.909240 B\n0.244289 0.749999 0.102775 O\n0.255711 0.749999 0.602775 O\n0.680925 0.749999 0.946550 O\n0.819075 0.749999 0.446550 O\n0.775388 0.539003 0.669790 O\n0.724612 0.539003 0.169790 O\n0.224612 0.460996 0.330211 O\n0.224612 0.039003 0.330211 O\n0.744289 0.250000 0.397225 O\n0.319075 0.250000 0.053450 O\n0.755711 0.250000 0.897225 O\n0.180925 0.250000 0.553450 O\n0.775388 0.960996 0.669790 O\n0.275388 0.039003 0.830211 O\n0.275388 0.460996 0.830211 O\n0.724612 0.960996 0.169790 O\n",
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{
"id": "jvasp-34672",
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"structure_string": "Ca4 Bi2 As2 O12\n1.0\n5.614676 0.000000 0.000000\n0.000000 7.117716 -2.100274\n-0.000000 0.051908 7.420939\nCa Bi As O\n4 2 2 12\ndirect\n0.763387 0.698224 0.907919 Ca\n0.763387 0.092082 0.301777 Ca\n0.263387 0.907919 0.698224 Ca\n0.263387 0.301777 0.092082 Ca\n0.251696 0.407346 0.592655 Bi\n0.751697 0.592655 0.407346 Bi\n0.803655 0.182281 0.817720 As\n0.303655 0.817720 0.182281 As\n0.423910 0.597815 0.086900 O\n0.423348 0.952769 0.047232 O\n0.011608 0.658334 0.650802 O\n0.497492 0.188826 0.811174 O\n0.011608 0.349199 0.341666 O\n0.923910 0.402186 0.913101 O\n0.511608 0.341666 0.349199 O\n0.423910 0.913101 0.402186 O\n0.923349 0.047232 0.952769 O\n0.511608 0.650802 0.658334 O\n0.997493 0.811175 0.188827 O\n0.923910 0.086900 0.597815 O\n",
"nsites": 20,
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"elements": [
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"volume_molar": 8.948301035020172,
"formula_full": "Ca4 Bi2 As2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 36
},
{
"id": "jvasp-43047",
"created_at": "2022-09-04T14:38:09.922341Z",
"updated_at": "2022-09-04T14:38:09.922361Z",
"structure_string": "Li5 Mn5 Ni2 O12\n1.0\n5.071262 0.125712 -0.080530\n2.326780 4.507725 0.080530\n-0.595247 0.950408 9.590300\nLi Mn Ni O\n5 5 2 12\ndirect\n0.175724 0.651652 0.508642 Li\n0.305976 0.866017 0.986085 Li\n0.651650 0.175725 0.991358 Li\n0.866015 0.305978 0.513915 Li\n0.921615 0.921617 0.750000 Li\n0.072914 0.072915 0.250000 Mn\n0.986832 0.526453 0.990983 Mn\n0.526452 0.986834 0.509017 Mn\n0.412723 0.412723 0.250000 Mn\n0.579842 0.579843 0.750000 Mn\n0.748614 0.748615 0.250000 Ni\n0.254239 0.254241 0.750000 Ni\n0.804198 0.022465 0.382853 O\n0.933387 0.255440 0.867374 O\n0.255439 0.933389 0.632626 O\n0.178525 0.323831 0.381801 O\n0.323830 0.178526 0.118199 O\n0.297207 0.552340 0.867827 O\n0.552339 0.297208 0.632173 O\n0.429002 0.718279 0.357475 O\n0.718278 0.429003 0.142525 O\n0.632911 0.849807 0.876237 O\n0.849805 0.632912 0.623763 O\n0.022465 0.804199 0.117147 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.11129694826907825,
"volume": 215.63933578822076,
"volume_molar": 5.410876806289879,
"formula_full": "Li5 Mn5 Ni2 O12",
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"formula_anonymous": "A2B5C5D12",
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},
{
"id": "jvasp-109442",
"created_at": "2022-09-04T14:38:16.021205Z",
"updated_at": "2022-09-04T14:38:16.021234Z",
"structure_string": "Na2 Sc1 Ag1 Cl6\n1.0\n6.267830 -0.000000 3.618733\n2.089277 5.909367 3.618733\n-0.000000 -0.000000 7.237467\nNa Sc Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.758771 0.241230 0.241229 Cl\n0.241230 0.241230 0.758771 Cl\n0.241230 0.758771 0.758770 Cl\n0.241230 0.758771 0.241229 Cl\n0.758771 0.241230 0.758770 Cl\n0.758771 0.758771 0.241228 Cl\n",
"nsites": 10,
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],
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"density": 2.549159549550414,
"density_atomic": 0.03730398537113581,
"volume": 268.06787265517113,
"volume_molar": 16.143424623631955,
"formula_full": "Na2 Sc1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-110198",
"created_at": "2022-09-04T14:38:16.750670Z",
"updated_at": "2022-09-04T14:38:16.750696Z",
"structure_string": "Nb1 Zn1 Pb2 O6\n1.0\n4.999805 -0.004628 3.011607\n1.699473 4.702112 3.011607\n-0.006600 -0.004628 5.836762\nNb Zn Pb O\n1 1 2 6\ndirect\n0.489168 0.489168 0.489169 Nb\n0.988254 0.988254 0.988257 Zn\n0.755794 0.755794 0.755796 Pb\n0.259747 0.259747 0.259748 Pb\n0.723906 0.723906 0.213681 O\n0.233215 0.233215 0.700111 O\n0.723907 0.213679 0.723908 O\n0.233215 0.700110 0.233217 O\n0.213679 0.723906 0.723908 O\n0.700110 0.233215 0.233217 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Nb-O-Pb-Zn",
"density": 8.081341794129054,
"density_atomic": 0.07277721028143751,
"volume": 137.40565159517513,
"volume_molar": 8.27476175125663,
"formula_full": "Nb1 Zn1 Pb2 O6",
"formula_reduced": "NbZn(PbO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 160
},
{
"id": "jvasp-34668",
"created_at": "2022-09-04T14:38:04.829194Z",
"updated_at": "2022-09-04T14:38:04.829205Z",
"structure_string": "K6 S2 O8 F2\n1.0\n6.304529 0.000000 -3.517155\n-1.962142 5.991417 -3.517155\n0.034505 0.047607 7.470887\nK S O F\n6 2 8 2\ndirect\n0.188508 0.688508 0.000001 K\n0.250000 0.250000 0.500001 K\n0.688508 0.811492 0.000001 K\n0.811492 0.311492 0.000001 K\n0.311492 0.188508 0.000000 K\n0.750000 0.750001 0.500002 K\n0.750000 0.250000 0.500001 S\n0.250000 0.750001 0.500001 S\n0.711196 0.448065 0.659261 O\n0.948064 0.211196 0.659261 O\n0.551936 0.051936 0.340740 O\n0.051936 0.788804 0.340741 O\n0.288804 0.551936 0.340741 O\n0.788804 0.288804 0.340741 O\n0.448064 0.948065 0.659262 O\n0.211196 0.711197 0.659261 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000001 F\n",
"nsites": 18,
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"elements": [
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"F"
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"density_atomic": 0.06331126888161104,
"volume": 284.30957581436434,
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"formula_full": "K6 S2 O8 F2",
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},
{
"id": "jvasp-9759",
"created_at": "2022-09-04T14:38:07.227473Z",
"updated_at": "2022-09-04T14:38:07.227491Z",
"structure_string": "Na2 Ta2 Ge2 O10\n1.0\n5.478068 -0.018586 -1.439663\n-1.916438 5.131943 -1.439663\n0.014384 0.020651 7.463387\nNa Ta Ge O\n2 2 2 10\ndirect\n0.673511 0.326488 0.250000 Na\n0.326488 0.673510 0.750000 Na\n-0.000000 -0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.682779 0.317219 0.750000 Ge\n0.317220 0.682779 0.250000 Ge\n0.066888 0.933110 0.750000 O\n0.933111 0.066888 0.250000 O\n0.103937 0.694295 0.387890 O\n0.305704 0.896061 0.112111 O\n0.896062 0.305704 0.612111 O\n0.694295 0.103937 0.887890 O\n0.366146 0.243971 0.585500 O\n0.756028 0.633853 0.914501 O\n0.633853 0.756028 0.414501 O\n0.243971 0.366146 0.085500 O\n",
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],
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"volume": 209.87985150953045,
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"formula_full": "Na2 Ta2 Ge2 O10",
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{
"id": "jvasp-44368",
"created_at": "2022-09-04T14:38:08.520621Z",
"updated_at": "2022-09-04T14:38:08.520650Z",
"structure_string": "Co2 P2 H2 O10\n1.0\n5.052927 -0.133840 0.068985\n-0.942746 4.984495 -0.001138\n-2.097516 -2.269238 6.118744\nCo P H O\n2 2 2 10\ndirect\n-0.000001 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.681621 0.324268 0.245136 P\n0.318378 0.675731 0.754864 P\n0.313344 -0.074985 0.302638 H\n0.686656 0.074985 0.697362 H\n0.898235 0.088375 0.745851 O\n0.672293 0.098706 0.362110 O\n0.249316 0.374338 0.587334 O\n0.375304 0.242837 0.072524 O\n0.909688 0.325045 0.136424 O\n0.090310 0.674954 0.863576 O\n0.624694 0.757162 0.927475 O\n0.750683 0.625661 0.412666 O\n0.327706 0.901293 0.637890 O\n0.101763 0.911624 0.254149 O\n",
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"density_atomic": 0.10376682247487919,
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"formula_full": "Co2 P2 H2 O10",
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},
{
"id": "jvasp-12488",
"created_at": "2022-09-04T14:38:09.569071Z",
"updated_at": "2022-09-04T14:38:09.569101Z",
"structure_string": "Bi2 Pb2 Cl2 O4\n1.0\n5.636503 -0.000000 0.000000\n-0.000000 5.174483 -2.343406\n0.000000 -0.019308 6.841966\nBi Pb Cl O\n2 2 2 4\ndirect\n0.750000 0.090626 0.181252 Bi\n0.250000 0.909373 0.818748 Bi\n0.750000 0.392609 0.785219 Pb\n0.250000 0.607390 0.214781 Pb\n0.750000 0.745612 0.491224 Cl\n0.250000 0.254387 0.508776 Cl\n0.500000 0.238637 -0.000000 O\n0.000000 0.761363 -0.000001 O\n0.500000 0.761363 -0.000001 O\n0.000000 0.238637 -0.000000 O\n",
"nsites": 10,
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],
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"density_atomic": 0.05017620054338723,
"volume": 199.2976728350132,
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"formula_full": "Bi2 Pb2 Cl2 O4",
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{
"id": "jvasp-43385",
"created_at": "2022-09-04T14:38:16.760109Z",
"updated_at": "2022-09-04T14:38:16.760136Z",
"structure_string": "Li4 V4 Fe4 O16\n1.0\n0.000000 5.880536 0.000021\n5.880510 0.000000 0.000000\n0.000000 -0.000041 -8.186840\nLi V Fe O\n4 4 4 16\ndirect\n0.759098 0.999997 0.750000 Li\n0.240903 0.999997 0.250000 Li\n0.000000 0.759094 0.000000 Li\n0.000000 0.240901 0.500000 Li\n0.500000 0.774063 0.000000 V\n0.774067 0.499997 0.749999 V\n0.225934 0.499997 0.250001 V\n0.500000 0.225931 0.500000 V\n0.253864 0.253863 0.874999 Fe\n0.746137 0.253863 0.125001 Fe\n0.253868 0.746131 0.625001 Fe\n0.746133 0.746131 0.374999 Fe\n0.023595 0.268918 0.243516 O\n0.976406 0.268918 0.756485 O\n0.510561 0.266762 0.732437 O\n0.489440 0.266762 0.267563 O\n0.266765 0.489436 0.482436 O\n0.733235 0.489436 0.517564 O\n0.266765 0.510558 0.017564 O\n0.268921 0.976401 0.993515 O\n0.489438 0.733232 0.232437 O\n0.510563 0.733232 0.767563 O\n0.023594 0.731075 0.256485 O\n0.976407 0.731075 0.743515 O\n0.731079 0.023593 0.493513 O\n0.731080 0.976401 0.006485 O\n0.733236 0.510558 0.982436 O\n0.268922 0.023593 0.506487 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09890308142186002,
"volume": 283.1054361245747,
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"formula_full": "Li4 V4 Fe4 O16",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 91
},
{
"id": "jvasp-19363",
"created_at": "2022-09-04T14:38:09.568512Z",
"updated_at": "2022-09-04T14:38:09.568528Z",
"structure_string": "Ta2 Zn4 Sb2 O12\n1.0\n0.000000 5.471513 0.010552\n7.977023 0.000000 0.000000\n0.000000 -0.250311 -5.528963\nTa Zn Sb O\n2 4 2 12\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.520056 0.250000 0.477293 Zn\n0.479943 0.750000 0.522707 Zn\n0.022229 0.250000 0.013864 Zn\n0.977770 0.750000 0.986136 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.321601 0.427710 0.632841 O\n0.908580 0.250000 0.375119 O\n0.678399 0.927710 0.367158 O\n0.621307 0.750000 0.868309 O\n0.858214 0.071040 0.808837 O\n0.141785 0.928960 0.191162 O\n0.858214 0.428960 0.808837 O\n0.321601 0.072290 0.632841 O\n0.378692 0.250000 0.131691 O\n0.678399 0.572290 0.367158 O\n0.141785 0.571040 0.191162 O\n0.091420 0.750000 0.624881 O\n",
"nsites": 20,
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],
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"density": 7.288015502392012,
"density_atomic": 0.08288500199016004,
"volume": 241.29817843732894,
"volume_molar": 7.265657978405959,
"formula_full": "Ta2 Zn4 Sb2 O12",
"formula_reduced": "TaZn2SbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-108937",
"created_at": "2022-09-04T14:38:09.456674Z",
"updated_at": "2022-09-04T14:38:09.456701Z",
"structure_string": "Ho3 Mn3 Ga2 Ge1\n1.0\n6.889747 0.000000 0.000000\n-3.444874 5.966696 0.000000\n-0.000000 -0.000000 4.113148\nHo Mn Ga Ge\n3 3 2 1\ndirect\n0.420755 0.419323 0.500000 Ho\n0.580677 0.001431 0.500000 Ho\n0.998569 0.579246 0.500000 Ho\n0.777927 0.773428 -0.000000 Mn\n0.226572 0.004498 -0.000000 Mn\n0.995502 0.222074 -0.000000 Mn\n0.333334 0.666667 -0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333334 -0.000000 Ge\n",
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"volume": 169.0875075223242,
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"formula_full": "Ho3 Mn3 Ga2 Ge1",
"formula_reduced": "Ho3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 174
}
]
}