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{
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"results": [
{
"id": "jvasp-51607",
"created_at": "2022-09-04T14:38:30.557105Z",
"updated_at": "2022-09-04T14:38:30.557116Z",
"structure_string": "In4 Si2 Ag4 Se12\n1.0\n7.126819 0.021202 2.135749\n3.155020 6.390449 2.135749\n0.028468 0.017753 12.781211\nIn Si Ag Se\n4 2 4 12\ndirect\n0.513857 0.319443 0.938877 In\n0.319444 0.513856 0.438877 In\n0.294993 0.173441 0.740553 In\n0.173441 0.294992 0.240553 In\n0.404360 0.934350 0.497898 Si\n0.934351 0.404359 0.997897 Si\n0.801070 0.396638 0.584862 Ag\n0.802800 0.992043 0.247985 Ag\n0.396639 0.801070 0.084862 Ag\n0.992044 0.802799 0.747985 Ag\n0.646191 0.605047 0.912358 Se\n0.046992 0.529052 0.627326 Se\n0.167755 0.649598 0.252555 Se\n0.604220 0.109385 0.453643 Se\n0.824788 0.363986 0.186113 Se\n0.109386 0.604220 0.953643 Se\n0.085270 0.100322 0.444931 Se\n0.649599 0.167755 0.752555 Se\n0.100323 0.085269 0.944931 Se\n0.605048 0.646190 0.412358 Se\n0.529053 0.046992 0.127326 Se\n0.363987 0.824787 0.686113 Se\n",
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"formula_full": "In4 Si2 Ag4 Se12",
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{
"id": "jvasp-117427",
"created_at": "2022-09-04T14:38:26.535229Z",
"updated_at": "2022-09-04T14:38:26.535250Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.266902 -0.008390 -2.246986\n-2.612193 8.709285 -0.184806\n-0.100421 0.037295 5.202057\nLi Mn B O\n2 4 4 12\ndirect\n0.674340 0.189478 0.254120 Li\n0.325659 0.810522 0.745880 Li\n0.744371 0.398851 0.759840 Mn\n0.751895 0.870240 0.277613 Mn\n0.248103 0.129760 0.722386 Mn\n0.255629 0.601146 0.240160 Mn\n0.744720 0.053602 0.780268 B\n0.742223 0.530531 0.274335 B\n0.257778 0.469470 0.725665 B\n0.255280 0.946398 0.219731 B\n0.281120 0.606896 0.622373 O\n0.332932 0.825571 0.141082 O\n0.358085 0.357831 0.661934 O\n0.705431 0.918280 0.887478 O\n0.294569 0.081720 0.112521 O\n0.839327 0.070510 0.566349 O\n0.667067 0.174429 0.858917 O\n0.718882 0.393104 0.377625 O\n0.862281 0.559850 0.087177 O\n0.137726 0.440154 0.912829 O\n0.641911 0.642167 0.338063 O\n0.160672 0.929490 0.433650 O\n",
"nsites": 22,
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],
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"density_atomic": 0.09290574374298344,
"volume": 236.79913763847907,
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"formula_full": "Li2 Mn4 B4 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-42632",
"created_at": "2022-09-04T14:36:08.132311Z",
"updated_at": "2022-09-04T14:36:08.132339Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n4.994036 -0.069242 1.242615\n-0.159591 4.991766 1.243239\n0.110420 0.111259 10.318664\nLi Mn Si O\n4 2 4 12\ndirect\n0.931596 0.365898 0.166333 Li\n0.847549 0.781506 0.334823 Li\n0.217254 0.151209 0.666129 Li\n0.632863 0.067171 0.834617 Li\n0.788697 0.210063 0.500474 Mn\n0.038353 -0.039589 0.000472 Mn\n0.449527 0.027848 0.166055 Si\n0.365038 0.443816 0.334893 Si\n0.554937 0.633725 0.666063 Si\n-0.029095 0.549235 0.834901 Si\n0.242478 0.727627 0.721969 O\n0.714116 0.699233 0.779134 O\n0.553385 0.313333 0.672779 O\n0.690733 0.826714 0.514274 O\n0.172043 0.308033 0.486682 O\n0.408491 0.043328 0.014039 O\n0.299529 0.284634 0.221825 O\n0.271136 0.756276 0.278988 O\n0.763110 0.022830 0.173018 O\n-0.024075 0.235653 0.827936 O\n0.685429 0.445377 0.328176 O\n0.955417 0.590268 -0.013082 O\n",
"nsites": 22,
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"density_atomic": 0.08603385471500155,
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},
{
"id": "jvasp-43818",
"created_at": "2022-09-04T14:35:58.227342Z",
"updated_at": "2022-09-04T14:35:58.227366Z",
"structure_string": "Li4 Fe4 O2 F12\n1.0\n5.598820 0.004279 -0.031807\n1.597002 6.814024 -0.033990\n2.349838 2.638171 6.225569\nLi Fe O F\n4 4 2 12\ndirect\n0.677611 0.611649 0.772662 Li\n0.212498 0.868661 0.918059 Li\n0.787503 0.131338 0.081941 Li\n0.322390 0.388350 0.227338 Li\n0.754468 0.130714 0.585691 Fe\n0.684200 0.585417 0.270636 Fe\n0.315800 0.414583 0.729363 Fe\n0.245532 0.869285 0.414309 Fe\n0.517631 0.672697 0.516925 O\n0.482369 0.327303 0.483075 O\n0.139443 0.172279 0.908502 F\n0.333990 0.741041 0.194705 F\n0.094280 0.976636 0.650262 F\n0.287381 0.537940 0.935205 F\n0.712619 0.462060 0.064794 F\n0.970134 0.389095 0.378023 F\n0.666010 0.258959 0.805295 F\n0.860557 0.827721 0.091498 F\n0.575676 0.890179 0.766122 F\n0.424325 0.109821 0.233878 F\n0.905720 0.023363 0.349738 F\n0.029866 0.610905 0.621977 F\n",
"nsites": 22,
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"density_atomic": 0.0923039553653538,
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"formula_full": "Li4 Fe4 O2 F12",
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{
"id": "jvasp-88384",
"created_at": "2022-09-04T14:35:41.103847Z",
"updated_at": "2022-09-04T14:35:41.103869Z",
"structure_string": "Sr4 Cu2 B4 O12\n1.0\n5.745845 0.035527 0.000000\n-2.720119 5.370853 0.000000\n0.000000 0.000000 8.890350\nSr Cu B O\n4 2 4 12\ndirect\n0.672647 0.337985 0.895726 Sr\n0.327352 0.662015 0.104274 Sr\n0.672647 0.837984 0.604274 Sr\n0.327352 0.162016 0.395726 Sr\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.801141 0.160790 0.247982 B\n0.198858 0.339210 0.747982 B\n0.801141 0.660790 0.252018 B\n0.198858 0.839210 0.752018 B\n0.413411 0.883549 0.836564 O\n0.586588 0.116451 0.163436 O\n0.586588 0.616451 0.336564 O\n0.035115 0.188009 0.186832 O\n0.791664 0.678934 0.094292 O\n0.791664 0.178934 0.405708 O\n0.208335 0.321066 0.905708 O\n0.964884 0.811992 0.813168 O\n0.035115 0.688008 0.313168 O\n0.964884 0.311992 0.686832 O\n0.413411 0.383549 0.663436 O\n0.208335 0.821066 0.594292 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "B-Cu-O-Sr",
"density": 4.300790232484583,
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"formula_full": "Sr4 Cu2 B4 O12",
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{
"id": "jvasp-89349",
"created_at": "2022-09-04T14:35:41.903085Z",
"updated_at": "2022-09-04T14:35:41.903117Z",
"structure_string": "Ba2 Be4 B4 O12\n1.0\n5.686771 0.000000 2.748927\n2.843385 5.895914 1.374463\n-0.007822 0.000000 7.272826\nBa Be B O\n2 4 4 12\ndirect\n0.375000 0.250000 0.250000 Ba\n0.625001 0.749999 0.750000 Ba\n0.217195 0.749999 0.565611 Be\n0.782805 0.250000 0.434389 Be\n0.967195 0.250000 0.065611 Be\n0.032806 0.749999 0.934389 Be\n0.340172 0.319656 0.750000 B\n0.090173 0.819656 0.250000 B\n0.909829 0.180343 0.750001 B\n0.659829 0.680343 0.250000 B\n0.266488 0.203550 0.927429 O\n0.806084 0.296449 0.927430 O\n0.777100 0.445802 0.250000 O\n0.222901 0.554197 0.750000 O\n0.733514 0.796449 0.072571 O\n0.027101 0.945802 0.750000 O\n0.193917 0.703550 0.072571 O\n0.897467 0.296449 0.572572 O\n0.470039 0.796449 0.427429 O\n0.972901 0.054198 0.250000 O\n0.529963 0.203550 0.572571 O\n0.102534 0.703550 0.427429 O\n",
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"elements": [
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"density": 3.715761519843351,
"density_atomic": 0.09017307426731434,
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{
"id": "jvasp-42521",
"created_at": "2022-09-04T14:37:50.883800Z",
"updated_at": "2022-09-04T14:37:50.883819Z",
"structure_string": "Li4 Ti4 Ni2 O12\n1.0\n5.130907 -0.037658 -0.000000\n-2.611021 4.417032 0.000000\n0.000000 -0.000000 10.253982\nLi Ti Ni O\n4 4 2 12\ndirect\n0.165513 0.665512 0.750000 Li\n0.334488 0.834487 0.250000 Li\n0.665513 0.165512 0.750000 Li\n0.834488 0.334487 0.250000 Li\n0.160180 0.839819 0.500000 Ti\n0.339820 0.660180 0.000000 Ti\n0.660181 0.339819 0.000000 Ti\n0.839820 0.160180 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.504904 0.142431 0.391062 O\n0.844786 0.844785 0.398445 O\n0.357569 0.995095 0.891062 O\n0.655214 0.655213 0.898444 O\n0.344786 0.344786 0.101555 O\n0.004904 0.642431 0.108937 O\n0.495096 0.857568 0.608937 O\n0.142431 0.504904 0.391062 O\n0.995096 0.357568 0.891062 O\n0.857569 0.495095 0.608937 O\n0.155214 0.155214 0.601555 O\n0.642431 0.004904 0.108937 O\n",
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"formula_full": "Li4 Ti4 Ni2 O12",
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{
"id": "jvasp-46669",
"created_at": "2022-09-04T14:38:04.293983Z",
"updated_at": "2022-09-04T14:38:04.293997Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n0.000000 4.867408 -0.037985\n5.679691 0.000000 0.000000\n0.000000 -0.368057 -8.090020\nLi V C O\n4 2 4 12\ndirect\n0.231965 0.263952 0.547509 Li\n0.768035 0.763952 0.452492 Li\n0.731965 0.236051 0.047508 Li\n0.268035 0.736050 0.952492 Li\n0.250001 -0.000002 0.249997 V\n0.749999 0.499998 0.750003 V\n0.254073 0.209469 0.883844 C\n0.745926 0.709469 0.116156 C\n0.754073 0.290535 0.383845 C\n0.245927 0.790534 0.616155 C\n0.005522 0.751536 0.116986 O\n-0.005523 0.251536 0.883014 O\n0.899640 0.225995 0.261155 O\n0.874069 0.402690 0.508306 O\n0.625933 0.597312 0.991695 O\n0.374067 0.097312 0.008305 O\n0.505521 0.748466 0.616987 O\n0.494479 0.248467 0.383014 O\n0.399639 0.274007 0.761156 O\n0.100360 0.725995 0.738846 O\n0.600361 0.774006 0.238845 O\n0.125931 0.902690 0.491695 O\n",
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{
"id": "jvasp-40482",
"created_at": "2022-09-04T14:37:56.101762Z",
"updated_at": "2022-09-04T14:37:56.101783Z",
"structure_string": "Li2 Fe1 P2 S6\n1.0\n6.010929 -0.005645 0.008003\n-3.000570 5.208372 0.016294\n-0.009073 -0.025231 6.473862\nLi Fe P S\n2 1 2 6\ndirect\n0.333374 0.666699 0.499999 Li\n0.333390 0.666689 0.000000 Li\n0.666663 0.333342 0.500003 Fe\n0.999995 0.000011 0.327560 P\n0.000021 0.000003 0.672434 P\n0.986859 0.662191 0.254110 S\n0.986897 0.324698 0.745883 S\n0.675296 0.013153 0.254120 S\n0.675344 0.662172 0.745900 S\n0.337853 0.013138 0.745874 S\n0.337811 0.324704 0.254111 S\n",
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"formula_full": "Li2 Fe1 P2 S6",
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{
"id": "jvasp-33415",
"created_at": "2022-09-04T14:38:03.472914Z",
"updated_at": "2022-09-04T14:38:03.472931Z",
"structure_string": "P4 H24 N8 O8\n1.0\n6.895532 0.000000 -3.475957\n0.000000 8.203540 0.000000\n-0.093319 0.000000 7.046909\nP H N O\n4 24 8 8\ndirect\n0.866516 0.467925 0.852603 P\n0.133484 0.967925 0.647396 P\n0.133484 0.532075 0.147396 P\n0.866516 0.032075 0.352603 P\n0.347528 0.244154 0.229395 H\n0.652471 0.744154 0.270605 H\n0.652471 0.755846 0.770605 H\n0.347528 0.255846 0.729395 H\n0.478531 0.063978 0.291380 H\n0.521468 0.563978 0.208620 H\n0.478531 0.436022 0.791380 H\n0.240928 0.070300 0.101120 H\n0.759071 0.570300 0.398879 H\n0.759071 0.929700 0.898879 H\n0.240928 0.429700 0.601120 H\n0.521468 0.936022 0.708620 H\n0.697864 0.592759 0.130947 H\n0.697864 0.907241 0.630947 H\n0.302135 0.407241 0.869053 H\n0.795961 0.279022 0.457952 H\n0.204039 0.779022 0.042048 H\n0.204039 0.720978 0.542048 H\n0.795961 0.220978 0.957952 H\n0.930131 0.308034 0.329209 H\n0.069869 0.808034 0.170790 H\n0.069869 0.691966 0.670790 H\n0.930130 0.191966 0.829209 H\n0.302135 0.092759 0.369053 H\n0.342293 0.118035 0.249585 N\n0.657706 0.618035 0.250414 N\n0.657706 0.881964 0.750414 N\n0.342293 0.381964 0.749585 N\n0.171170 0.767072 0.656938 N\n0.171170 0.732928 0.156938 N\n0.828829 0.267072 0.843062 N\n0.828829 0.232928 0.343062 N\n0.304670 0.450568 0.129843 O\n0.902487 0.516256 0.665682 O\n0.097512 0.016256 0.834318 O\n0.097512 0.483744 0.334318 O\n0.902487 0.983744 0.165682 O\n0.695329 0.549432 0.870157 O\n0.304670 0.049432 0.629843 O\n0.695330 0.950568 0.370157 O\n",
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{
"id": "jvasp-57336",
"created_at": "2022-09-04T14:37:41.738700Z",
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"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
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"density_atomic": 0.1019723206870789,
"volume": 215.74482027834893,
"volume_molar": 5.905662163441452,
"formula_full": "Li4 Mn4 Ni2 O12",
"formula_reduced": "Li2Mn2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.62788071661442,
"spacegroup": 64
},
{
"id": "jvasp-10207",
"created_at": "2022-09-04T14:37:31.680057Z",
"updated_at": "2022-09-04T14:37:31.680077Z",
"structure_string": "K2 Mg1 C2 O6\n1.0\n4.718054 -0.030555 4.367668\n1.889576 4.323247 4.367668\n-0.047033 -0.030555 6.429180\nK Mg C O\n2 1 2 6\ndirect\n0.789663 0.789666 0.789663 K\n0.210336 0.210337 0.210336 K\n0.000000 0.000000 0.000000 Mg\n0.595595 0.595597 0.595595 C\n0.404404 0.404406 0.404404 C\n0.694420 0.261277 0.261275 O\n0.261275 0.261277 0.694420 O\n0.261275 0.694422 0.261275 O\n0.738724 0.305581 0.738724 O\n0.738724 0.738726 0.305578 O\n0.305579 0.738726 0.738724 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"K",
"Mg",
"C",
"O"
],
"chemical_system": "C-K-Mg-O",
"density": 2.7827930545851474,
"density_atomic": 0.08284315270982576,
"volume": 132.78104031759435,
"volume_molar": 7.269328318652621,
"formula_full": "K2 Mg1 C2 O6",
"formula_reduced": "K2Mg(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.43390055,
"spacegroup": 166
}
]
}