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{
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"results": [
{
"id": "jvasp-58177",
"created_at": "2022-09-04T14:36:44.470748Z",
"updated_at": "2022-09-04T14:36:44.470776Z",
"structure_string": "Mg4 Mn2 Ir2 O12\n1.0\n0.000000 5.044890 0.023466\n5.253766 0.000000 0.000000\n0.000000 -4.977901 -7.442321\nMg Mn Ir O\n4 2 2 12\ndirect\n0.239986 0.939254 0.251053 Mg\n0.760014 0.439254 0.248947 Mg\n0.239986 0.560747 0.751053 Mg\n0.760014 0.060747 0.748947 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.101087 0.806488 0.927706 O\n0.248431 0.322174 0.933863 O\n0.898913 0.306488 0.572293 O\n0.623028 0.069505 0.256256 O\n0.376972 0.930495 0.743744 O\n0.898913 0.193513 0.072293 O\n0.751568 0.677827 0.066136 O\n0.248431 0.177826 0.433863 O\n0.751568 0.822174 0.566136 O\n0.623028 0.430495 0.756256 O\n0.101087 0.693513 0.427706 O\n0.376972 0.569506 0.243744 O\n",
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{
"id": "jvasp-44144",
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"updated_at": "2022-09-04T14:38:28.985122Z",
"structure_string": "Mn6 O10 F2\n1.0\n-4.575930 4.575930 2.915683\n-0.076726 4.498672 -2.915508\n-4.498672 0.076726 -2.915508\nMn O F\n6 10 2\ndirect\n0.820616 0.662333 0.662333 Mn\n0.666667 0.333333 0.333333 Mn\n0.345387 0.648083 0.648083 Mn\n0.166667 0.333333 0.333333 Mn\n0.512717 0.004335 0.004335 Mn\n0.987947 0.018585 0.018585 Mn\n0.000188 0.700329 0.307632 O\n0.000188 0.307632 0.700329 O\n0.666667 0.637287 0.029380 O\n0.333145 0.966337 0.359036 O\n0.374208 0.427882 0.427882 O\n0.631370 0.560579 0.560579 O\n0.959124 0.238786 0.238786 O\n0.333145 0.359036 0.966337 O\n0.666667 0.029380 0.637287 O\n0.701962 0.106088 0.106088 O\n0.298508 0.895452 0.895452 F\n0.034824 0.771217 0.771217 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 4.950504160528423,
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"volume": 176.97835619071387,
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"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
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"spacegroup": 12
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{
"id": "jvasp-48243",
"created_at": "2022-09-04T14:36:00.838780Z",
"updated_at": "2022-09-04T14:36:00.838810Z",
"structure_string": "V2 Cr2 O8\n1.0\n5.796309 -0.000000 0.000000\n2.898155 4.453139 -0.727683\n2.898155 0.798314 4.441020\nV Cr O\n2 2 8\ndirect\n0.231495 0.018505 0.018505 V\n0.768504 0.981494 0.981495 V\n-0.000001 0.500000 0.500000 Cr\n0.499999 0.500000 0.500000 Cr\n0.296848 0.198498 0.198498 O\n0.252023 0.298562 0.697390 O\n0.252023 0.697390 0.298563 O\n0.193842 0.801502 0.801502 O\n0.806157 0.198498 0.198498 O\n0.747976 0.302609 0.701437 O\n0.747976 0.701437 0.302610 O\n0.703151 0.801502 0.801502 O\n",
"nsites": 12,
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],
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"density": 4.698434739431606,
"density_atomic": 0.10169683336639275,
"volume": 117.9977743925071,
"volume_molar": 5.921660056320011,
"formula_full": "V2 Cr2 O8",
"formula_reduced": "VCrO4",
"formula_anonymous": "ABC4",
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"spacegroup": 74
},
{
"id": "jvasp-97663",
"created_at": "2022-09-04T14:35:57.960144Z",
"updated_at": "2022-09-04T14:35:57.960153Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.131565 0.000000 0.000000\n0.000000 5.966691 -0.000000\n0.000000 -0.000000 7.296064\nH Cl O\n12 4 20\ndirect\n0.091725 0.611582 0.177203 H\n0.591726 0.888418 0.322797 H\n0.908275 0.111582 0.822797 H\n0.408275 0.388418 0.677202 H\n0.908275 0.388418 0.822797 H\n0.408275 0.111582 0.677202 H\n0.091725 0.888418 0.177203 H\n0.591726 0.611582 0.322797 H\n0.244538 0.750000 0.074505 H\n0.744539 0.750000 0.425494 H\n0.755462 0.250000 -0.074505 H\n0.255462 0.250000 0.574505 H\n0.565474 0.750000 0.815134 Cl\n0.065474 0.750000 0.684865 Cl\n0.934526 0.250000 0.315134 Cl\n0.434526 0.250000 0.184865 Cl\n0.060769 0.550351 0.805034 O\n0.665241 0.750000 0.322621 O\n0.165241 0.750000 0.177379 O\n0.439231 0.050351 0.305034 O\n-0.060769 0.449649 0.194965 O\n0.560769 0.550351 0.694965 O\n0.060769 0.949649 0.805034 O\n0.560769 0.949649 0.694965 O\n0.439231 0.449649 0.305034 O\n0.282791 0.250000 0.082743 O\n0.424081 0.750000 -0.062773 O\n-0.075920 0.750000 0.562773 O\n0.575920 0.250000 0.062773 O\n0.075920 0.250000 0.437227 O\n0.717209 0.750000 0.917256 O\n0.217209 0.750000 0.582743 O\n0.834760 0.250000 0.822620 O\n0.782792 0.250000 0.417256 O\n-0.060769 0.050351 0.194965 O\n0.334759 0.250000 0.677379 O\n",
"nsites": 36,
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"elements": [
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"Cl",
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],
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"density": 2.222977978175401,
"density_atomic": 0.10169654077179993,
"volume": 353.9943416638087,
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"formula_full": "H12 Cl4 O20",
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},
{
"id": "jvasp-8822",
"created_at": "2022-09-04T14:36:46.840965Z",
"updated_at": "2022-09-04T14:36:46.840992Z",
"structure_string": "P2 H2 N4\n1.0\n4.721248 0.000219 -0.002705\n-0.000247 4.726917 -0.003627\n-2.356818 -2.360615 3.528313\nP H N\n2 2 4\ndirect\n0.989800 0.989656 0.979671 P\n0.260202 0.759979 0.520322 P\n0.491693 0.374792 0.248659 H\n0.758278 0.876152 0.251361 H\n0.125063 0.724746 0.750065 N\n0.274727 0.374814 0.249749 N\n0.624997 0.024801 0.749928 N\n0.975236 0.875060 0.250244 N\n",
"nsites": 8,
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"elements": [
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"N"
],
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"density": 2.5326916971037705,
"density_atomic": 0.10168980732402479,
"volume": 78.67061813293411,
"volume_molar": 5.92206920090922,
"formula_full": "P2 H2 N4",
"formula_reduced": "PHN2",
"formula_anonymous": "ABC2",
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"spacegroup": 24
},
{
"id": "jvasp-74691",
"created_at": "2022-09-04T14:35:44.729113Z",
"updated_at": "2022-09-04T14:35:44.729137Z",
"structure_string": "Mn1 Be2 Ni1\n1.0\n-1.907917 1.907917 2.701630\n1.907917 -1.907917 2.701630\n1.907917 1.907917 -2.701630\nMn Be Ni\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n0.750001 0.250000 0.500001 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.557561874836029,
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"volume": 39.33732437225956,
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"formula_full": "Mn1 Be2 Ni1",
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"spacegroup": 216
},
{
"id": "jvasp-112401",
"created_at": "2022-09-04T14:38:40.931870Z",
"updated_at": "2022-09-04T14:38:40.931901Z",
"structure_string": "Li2 Mn6 O8\n1.0\n4.924467 -0.087375 -1.519667\n-0.258554 6.185158 -0.188216\n0.066018 -0.087363 5.153215\nLi Mn O\n2 6 8\ndirect\n0.500038 0.249925 0.000038 Li\n0.500040 0.749927 0.000039 Li\n0.000003 0.750011 0.500003 Mn\n-0.000004 0.500007 -0.000009 Mn\n0.499993 0.500008 0.499999 Mn\n0.000005 0.250014 0.500003 Mn\n-0.000005 0.000008 -0.000007 Mn\n0.499996 0.000011 0.499998 Mn\n0.754461 0.016748 0.254464 O\n0.754472 0.516757 0.254474 O\n0.245521 0.483296 0.745517 O\n0.245514 0.983289 0.745512 O\n0.753869 0.250000 0.746120 O\n0.753875 0.749997 0.746112 O\n0.246120 0.250008 0.253867 O\n0.246114 0.750004 0.253870 O\n",
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],
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"volume": 157.34964470960955,
"volume_molar": 5.922385681107864,
"formula_full": "Li2 Mn6 O8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 12
},
{
"id": "jvasp-13018",
"created_at": "2022-09-04T14:36:33.510003Z",
"updated_at": "2022-09-04T14:36:33.510029Z",
"structure_string": "Li5 Sb1 O5\n1.0\n4.040813 0.000000 0.000000\n-2.020407 4.590761 -1.587368\n0.000000 0.010778 5.827916\nLi Sb O\n5 1 5\ndirect\n0.712672 0.425346 0.344656 Li\n0.000000 0.000000 0.500000 Li\n0.311199 0.622400 0.141103 Li\n0.688800 0.377600 0.858898 Li\n0.287327 0.574654 0.655345 Li\n0.000000 0.000000 0.000000 Sb\n0.854485 0.708971 0.174884 O\n0.500000 0.000000 0.000000 O\n0.158450 0.316903 0.319418 O\n0.841548 0.683097 0.680582 O\n0.145514 0.291029 0.825116 O\n",
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],
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"density_atomic": 0.10168299683635312,
"volume": 108.17934504530007,
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"formula_full": "Li5 Sb1 O5",
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"spacegroup": 12
},
{
"id": "jvasp-47583",
"created_at": "2022-09-04T14:38:14.705515Z",
"updated_at": "2022-09-04T14:38:14.705543Z",
"structure_string": "Li2 Cr3 Co1 O8\n1.0\n5.795095 -0.001161 -0.000821\n2.896543 5.019280 -0.000821\n2.896543 1.672320 4.732496\nLi Cr Co O\n2 3 1 8\ndirect\n0.121876 0.121876 0.121876 Li\n0.500229 0.500230 0.500231 Li\n0.010728 0.497211 0.497211 Cr\n0.497210 0.497211 0.010729 Cr\n0.497210 0.010729 0.497211 Cr\n0.880126 0.880128 0.880129 Co\n0.258775 0.258776 0.258776 O\n0.249440 0.713590 0.249441 O\n0.249440 0.249441 0.713591 O\n0.713589 0.249441 0.249441 O\n0.282760 0.748351 0.748352 O\n0.748350 0.748351 0.282762 O\n0.748350 0.282761 0.748352 O\n0.741902 0.741903 0.741904 O\n",
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"volume": 137.68691202787153,
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"formula_full": "Li2 Cr3 Co1 O8",
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"spacegroup": 160
},
{
"id": "jvasp-117283",
"created_at": "2022-09-04T14:38:50.111587Z",
"updated_at": "2022-09-04T14:38:50.111624Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
"nsites": 14,
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},
{
"id": "jvasp-106186",
"created_at": "2022-09-04T14:36:20.140897Z",
"updated_at": "2022-09-04T14:36:20.140919Z",
"structure_string": "Li1 Fe3 O6\n1.0\n4.775162 0.028352 0.722971\n-2.575852 4.020940 0.722971\n0.023718 0.043668 5.118594\nLi Fe O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.499999 Fe\n0.170549 0.829452 0.499999 Fe\n0.829452 0.170548 0.499999 Fe\n0.425675 0.098064 0.709639 O\n0.098064 0.425675 0.709639 O\n0.772545 0.772545 0.703872 O\n0.574326 0.901936 0.290359 O\n0.227456 0.227455 0.296127 O\n0.901937 0.574325 0.290359 O\n",
"nsites": 10,
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"elements": [
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"density": 4.566484537982761,
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"volume": 98.35355466580958,
"volume_molar": 5.922989504438601,
"formula_full": "Li1 Fe3 O6",
"formula_reduced": "Li(FeO2)3",
"formula_anonymous": "AB3C6",
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"spacegroup": 12
},
{
"id": "jvasp-55701",
"created_at": "2022-09-04T14:38:09.547990Z",
"updated_at": "2022-09-04T14:38:09.548014Z",
"structure_string": "Ca1 H12 Cl2 O6\n1.0\n3.921329 -6.791942 -0.000000\n3.921329 6.791942 0.000000\n-0.000000 -0.000000 3.877679\nCa H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.439168 0.338508 0.104815 H\n0.661492 0.100660 0.104815 H\n0.100660 0.661492 0.895185 H\n0.338508 0.439168 0.895185 H\n0.560832 0.899341 0.895185 H\n0.899341 0.560832 0.104815 H\n0.348427 0.115087 0.527103 H\n0.766661 0.651574 0.527103 H\n0.115087 0.348427 0.472897 H\n0.651574 0.766661 0.472897 H\n0.233339 0.884913 0.472897 H\n0.884913 0.233339 0.527103 H\n0.666667 0.333333 0.427783 Cl\n0.333333 0.666667 0.572217 Cl\n0.685842 0.000000 0.000000 O\n0.785366 0.785366 0.500000 O\n0.214634 0.000000 0.500000 O\n0.000000 0.214634 0.500000 O\n0.314158 0.314158 0.000000 O\n0.000000 0.685842 0.000000 O\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Ca1 H12 Cl2 O6",
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}
]
}