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{
"id": "jvasp-119593",
"created_at": "2022-09-04T14:38:51.782554Z",
"updated_at": "2022-09-04T14:38:51.782582Z",
"structure_string": "Li5 Mn1 F8\n1.0\n5.190090 -0.022207 0.000000\n-2.163225 4.717837 0.000000\n-0.000000 -0.000000 5.739152\nLi Mn F\n5 1 8\ndirect\n0.500000 -0.000000 0.236804 Li\n0.500000 -0.000000 0.763196 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.763196 Li\n-0.000000 0.500000 0.236804 Li\n0.500000 0.500000 0.500000 Mn\n0.726580 0.273419 -0.000000 F\n0.740290 0.259709 0.500000 F\n0.269653 0.269654 0.736139 F\n0.730346 0.730347 0.736139 F\n0.269653 0.269654 0.263860 F\n0.730346 0.730347 0.263860 F\n0.259709 0.740291 0.500000 F\n0.273419 0.726581 -0.000000 F\n",
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{
"id": "jvasp-119594",
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"updated_at": "2022-09-04T14:38:49.423254Z",
"structure_string": "Li4 Nb3 V3 Fe2 O16\n1.0\n5.932551 0.044644 0.096045\n2.950448 5.147039 0.096045\n0.049450 0.028901 9.868093\nLi Nb V Fe O\n4 3 3 2 16\ndirect\n0.343319 0.343318 0.100810 Li\n0.984048 0.984047 0.001746 Li\n0.982560 0.982559 0.509594 Li\n0.669568 0.669568 0.609223 Li\n0.169556 0.169556 0.783940 Nb\n0.839513 0.346686 0.285425 Nb\n0.346687 0.839512 0.285425 Nb\n0.178517 0.646427 0.786432 V\n0.826904 0.826903 0.286037 V\n0.646428 0.178516 0.786432 V\n0.338290 0.338289 0.508135 Fe\n0.666699 0.666698 0.996201 Fe\n0.835885 0.835884 0.889307 O\n0.830045 0.318732 0.898107 O\n0.667762 0.667762 0.411917 O\n0.520202 0.981368 0.163314 O\n0.981369 0.520201 0.163314 O\n0.162803 0.162803 0.409419 O\n0.032953 0.488804 0.662523 O\n0.485376 0.485375 0.668881 O\n0.159071 0.677785 0.395969 O\n-0.001665 -0.001665 0.181852 O\n-0.003463 -0.003463 0.689059 O\n0.329201 0.329201 0.906116 O\n0.523359 0.523359 0.156369 O\n0.677786 0.159070 0.395969 O\n0.488805 0.032952 0.662523 O\n0.318733 0.830044 0.898107 O\n",
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"formula_full": "Li4 Nb3 V3 Fe2 O16",
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{
"id": "jvasp-119595",
"created_at": "2022-09-04T14:38:53.265970Z",
"updated_at": "2022-09-04T14:38:53.265987Z",
"structure_string": "Bi4 C4 O12\n1.0\n5.099046 0.022111 0.007441\n-0.027258 6.382827 -2.024655\n-0.007450 -1.181940 8.736648\nBi C O\n4 4 12\ndirect\n0.749971 0.742146 0.164399 Bi\n0.249973 0.742169 0.664412 Bi\n0.750027 0.257831 0.335589 Bi\n0.250029 0.257854 0.835602 Bi\n0.749997 0.753034 0.834021 C\n0.249994 0.752989 0.334011 C\n0.750006 0.247012 0.665990 C\n0.250004 0.246967 0.165980 C\n0.250000 0.248451 0.313402 O\n0.749997 0.248513 0.813417 O\n0.529929 0.248282 0.592884 O\n0.970087 0.248270 0.592880 O\n0.029913 0.751731 0.407121 O\n0.970077 0.751752 0.907123 O\n0.250003 0.751488 0.186584 O\n0.750001 0.751549 0.686599 O\n0.029924 0.248248 0.092878 O\n0.529915 0.751764 0.907130 O\n0.470071 0.751718 0.407116 O\n0.470085 0.248236 0.092871 O\n",
"nsites": 20,
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"elements": [
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"density": 6.565018247485239,
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"formula_full": "Bi4 C4 O12",
"formula_reduced": "BiCO3",
"formula_anonymous": "ABC3",
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"spacegroup": 166
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{
"id": "jvasp-119596",
"created_at": "2022-09-04T14:38:26.029708Z",
"updated_at": "2022-09-04T14:38:26.029730Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n12.601910 -0.442504 1.577140\n10.250096 7.344351 1.577140\n0.269044 0.081258 8.243485\nBa Sr I\n2 4 12\ndirect\n0.753083 0.246917 0.250000 Ba\n0.246916 0.753084 0.750000 Ba\n0.018269 0.626997 0.230717 Sr\n0.626997 0.018269 0.730717 Sr\n0.373003 0.981731 0.269282 Sr\n0.981730 0.373003 0.769282 Sr\n0.029766 0.154216 0.512342 I\n0.154216 0.029766 0.012343 I\n0.724155 0.739724 0.517312 I\n0.739723 0.724156 0.017312 I\n0.260276 0.275845 0.982687 I\n0.970234 0.845785 0.487657 I\n0.845784 0.970234 0.987657 I\n0.503218 0.644298 0.389290 I\n0.496781 0.355703 0.610709 I\n0.355703 0.496782 0.110710 I\n0.275844 0.260277 0.482688 I\n0.644297 0.503219 0.889290 I\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.476750158396282,
"density_atomic": 0.022591990007426888,
"volume": 796.7425620356012,
"volume_molar": 26.656088100341236,
"formula_full": "Ba2 Sr4 I12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
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{
"id": "jvasp-119597",
"created_at": "2022-09-04T14:38:51.458982Z",
"updated_at": "2022-09-04T14:38:51.459011Z",
"structure_string": "Si2 Hg4 O4 F12\n1.0\n7.374745 0.000000 0.000000\n-0.000000 4.370241 2.328751\n-0.000000 0.549107 9.199310\nSi Hg O F\n2 4 4 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.498565 0.812052 0.687110 Hg\n-0.001434 0.187949 0.812890 Hg\n0.501434 0.187948 0.312890 Hg\n0.001434 0.812052 0.187110 Hg\n0.056341 0.603850 -0.000644 O\n0.556341 0.396150 0.500644 O\n0.943658 0.396150 0.000644 O\n0.443659 0.603850 0.499356 O\n0.355943 0.030803 0.844237 F\n0.855943 0.969198 0.655763 F\n0.360690 0.715676 0.155121 F\n0.860690 0.284324 0.344879 F\n0.639309 0.284324 0.844879 F\n0.622335 0.716284 0.993234 F\n0.877664 0.716284 0.493234 F\n0.377664 0.283716 0.006766 F\n0.122335 0.283717 0.506766 F\n0.144056 0.030803 0.344237 F\n0.139310 0.715677 0.655120 F\n0.644056 0.969197 0.155763 F\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.07663955674356418,
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"formula_full": "Si2 Hg4 O4 F12",
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"formula_anonymous": "AB2C2D6",
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"spacegroup": 14
},
{
"id": "jvasp-119598",
"created_at": "2022-09-04T14:38:52.451780Z",
"updated_at": "2022-09-04T14:38:52.451817Z",
"structure_string": "Mn4 Ag4 O16\n1.0\n5.892671 0.000000 0.000000\n0.000000 7.421997 0.000000\n-0.000000 0.000000 7.216682\nMn Ag O\n4 4 16\ndirect\n0.750000 0.165549 0.500025 Mn\n0.250000 0.665549 0.999975 Mn\n0.250000 0.834452 0.499975 Mn\n0.750000 0.334451 0.000025 Mn\n0.750000 0.750004 0.249970 Ag\n0.250000 0.250004 0.250030 Ag\n0.250000 0.249996 0.750030 Ag\n0.750000 0.749996 0.749970 Ag\n0.484310 0.785933 0.999989 O\n0.984310 0.285932 0.500010 O\n0.984310 0.214068 0.000010 O\n0.484310 0.714068 0.499990 O\n0.015690 0.785933 0.999989 O\n0.515690 0.285932 0.500010 O\n0.750000 0.462968 0.816087 O\n0.750000 0.462951 0.183977 O\n0.250000 0.537032 0.183913 O\n0.750000 0.037032 0.316087 O\n0.015690 0.714068 0.499990 O\n0.250000 -0.037049 0.316023 O\n0.250000 0.537050 0.816023 O\n0.750000 0.037049 0.683977 O\n0.250000 0.962968 0.683913 O\n0.515690 0.214068 0.000010 O\n",
"nsites": 24,
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"elements": [
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"density": 4.772972852994964,
"density_atomic": 0.07603975419639188,
"volume": 315.6243764020322,
"volume_molar": 7.919726758251086,
"formula_full": "Mn4 Ag4 O16",
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"spacegroup": 74
},
{
"id": "jvasp-119603",
"created_at": "2022-09-04T14:38:52.086457Z",
"updated_at": "2022-09-04T14:38:52.086494Z",
"structure_string": "Li1 Mg17 Al11\n1.0\n8.567259 -0.045200 3.008016\n-4.176515 7.480421 3.008016\n0.035123 0.059476 9.098595\nLi Mg Al\n1 17 11\ndirect\n0.366107 0.366108 0.815088 Li\n0.315628 0.601654 -0.000201 Mg\n0.394457 0.709662 0.605719 Mg\n0.001901 0.317761 0.399685 Mg\n0.287215 0.686217 0.314758 Mg\n0.601428 -0.001524 0.684912 Mg\n-0.001525 0.601429 0.684913 Mg\n0.686217 0.287215 0.314758 Mg\n0.342862 0.004037 0.996905 Mg\n0.004036 0.342863 0.996905 Mg\n0.709661 0.394458 0.605719 Mg\n0.601654 0.315628 -0.000201 Mg\n0.397952 0.397952 0.284820 Mg\n0.656690 0.656691 0.347470 Mg\n0.003219 0.003220 0.997630 Mg\n0.681069 0.681070 0.713312 Mg\n0.996118 0.996119 0.655596 Mg\n0.317761 0.001901 0.399685 Mg\n0.817188 0.002350 0.368434 Al\n0.818161 0.183736 0.813476 Al\n0.635100 0.000440 0.187495 Al\n0.000439 0.635100 0.187495 Al\n0.812720 0.631413 0.003076 Al\n0.002349 0.817188 0.368435 Al\n0.365624 0.180603 0.631096 Al\n0.190208 0.190208 0.175400 Al\n0.180603 0.365625 0.631096 Al\n0.183735 0.818161 0.813476 Al\n0.631412 0.812721 0.003076 Al\n",
"nsites": 29,
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"elements": [
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"volume": 578.3063391111364,
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"formula_full": "Li1 Mg17 Al11",
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"spacegroup": 8
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{
"id": "jvasp-119606",
"created_at": "2022-09-04T14:38:36.087320Z",
"updated_at": "2022-09-04T14:38:36.087347Z",
"structure_string": "La10 Pb6 S2\n1.0\n9.664549 -0.000000 0.000000\n-4.832274 8.369745 0.000000\n-0.000000 -0.000000 7.077060\nLa Pb S\n10 6 2\ndirect\n0.756157 0.756157 0.750000 La\n0.666667 0.333334 0.500000 La\n0.333334 0.666667 -0.000000 La\n0.666667 0.333334 -0.000000 La\n0.000001 0.756157 0.250000 La\n0.333334 0.666667 0.500000 La\n0.243844 0.243844 0.250000 La\n0.000000 0.243844 0.750000 La\n0.243844 0.000000 0.750000 La\n0.756156 0.000000 0.250000 La\n0.395300 0.395299 0.750000 Pb\n0.604701 0.000000 0.750000 Pb\n0.000000 0.604701 0.750000 Pb\n0.604701 0.604701 0.250000 Pb\n0.395299 0.000000 0.250000 Pb\n0.000000 0.395299 0.250000 Pb\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 18,
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"density": 7.821395643203799,
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"volume": 572.4620435002655,
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"formula_full": "La10 Pb6 S2",
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{
"id": "jvasp-119607",
"created_at": "2022-09-04T14:38:36.115392Z",
"updated_at": "2022-09-04T14:38:36.115406Z",
"structure_string": "Li4 Os2 O12\n1.0\n6.381042 0.032224 1.525835\n0.033732 6.381034 1.525835\n0.003289 0.003288 5.140335\nLi Os O\n4 2 12\ndirect\n-0.000000 0.500000 0.500001 Li\n0.500000 -0.000000 0.000001 Li\n0.459432 0.540567 0.250001 Li\n0.540568 0.459432 0.750002 Li\n0.802208 0.197791 0.250001 Os\n0.197792 0.802208 0.750002 Os\n0.474298 0.730210 0.878918 O\n0.269790 0.525701 0.621085 O\n0.789119 0.943218 0.204645 O\n0.056781 0.210880 0.295358 O\n0.210880 0.056781 0.795359 O\n0.850964 0.356484 0.898769 O\n0.643515 0.149035 0.601235 O\n0.730210 0.474298 0.378918 O\n0.356484 0.850964 0.398769 O\n0.149035 0.643515 0.101234 O\n0.943219 0.789119 0.704645 O\n0.525702 0.269789 0.121085 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.763508707103669,
"density_atomic": 0.08602847491113086,
"volume": 209.2330477623178,
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"formula_full": "Li4 Os2 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-119608",
"created_at": "2022-09-04T14:38:50.149408Z",
"updated_at": "2022-09-04T14:38:50.149438Z",
"structure_string": "Pr1 P12 Os4\n1.0\n6.672675 0.000000 -2.359147\n-3.336337 5.778706 -2.359147\n0.000000 0.000000 7.077441\nPr P Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.143190 0.356444 0.499635 P\n0.856809 0.643556 0.500364 P\n0.143190 0.643556 0.786746 P\n0.856809 0.356444 0.213253 P\n0.500365 0.856810 0.643555 P\n0.499634 0.143191 0.356444 P\n0.213253 0.856810 0.356444 P\n0.356444 0.499635 0.143190 P\n0.643555 0.500366 0.856809 P\n0.643555 0.786747 0.143190 P\n0.356444 0.213254 0.856809 P\n0.786746 0.143191 0.643555 P\n-0.000000 0.500000 -0.000000 Os\n-0.000000 -0.000000 0.500000 Os\n0.500000 -0.000000 -0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 17,
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"volume": 272.9020700006912,
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"formula_anonymous": "AB4C12",
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"spacegroup": 204
},
{
"id": "jvasp-119609",
"created_at": "2022-09-04T14:38:49.543184Z",
"updated_at": "2022-09-04T14:38:49.543209Z",
"structure_string": "Cr8 B8 Ir4\n1.0\n2.911990 0.000000 0.000000\n0.000000 7.206987 0.000000\n0.000000 -0.000000 9.308523\nCr B Ir\n8 8 4\ndirect\n0.500000 0.810384 0.139383 Cr\n0.500000 0.189616 0.860617 Cr\n-0.000000 0.689616 0.639382 Cr\n-0.000000 0.310384 0.360617 Cr\n0.500000 0.562719 0.859383 Cr\n0.500000 0.437282 0.140617 Cr\n-0.000000 0.937282 0.359383 Cr\n-0.000000 0.062718 0.640617 Cr\n-0.000000 0.626550 0.226919 B\n-0.000000 0.373450 0.773081 B\n0.500000 0.873451 0.726919 B\n0.500000 0.126550 0.273081 B\n0.500000 0.883815 0.537166 B\n-0.000000 0.383815 0.962833 B\n0.500000 0.116186 0.462833 B\n-0.000000 0.616186 0.037167 B\n-0.000000 0.874300 0.895190 Ir\n0.500000 0.625701 0.395190 Ir\n0.500000 0.374300 0.604810 Ir\n-0.000000 0.125701 0.104810 Ir\n",
"nsites": 20,
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"formula_full": "Cr8 B8 Ir4",
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},
{
"id": "jvasp-119611",
"created_at": "2022-09-04T14:38:36.184878Z",
"updated_at": "2022-09-04T14:38:36.184896Z",
"structure_string": "Tb12 Os4\n1.0\n6.323032 0.000000 0.000000\n0.000000 7.371460 0.000000\n-0.000000 -0.000000 9.086081\nTb Os\n12 4\ndirect\n0.333438 0.676473 0.062486 Tb\n0.166561 0.176473 0.437514 Tb\n0.666561 0.323527 0.562486 Tb\n0.833438 0.823527 0.937514 Tb\n0.666561 0.323527 0.937514 Tb\n0.833438 0.823527 0.562486 Tb\n0.333438 0.676473 0.437514 Tb\n0.166561 0.176473 0.062486 Tb\n0.870650 0.537367 0.250000 Tb\n0.629349 0.037367 0.250000 Tb\n0.129349 0.462633 0.750000 Tb\n0.370650 0.962633 0.750000 Tb\n0.042637 0.883743 0.250000 Os\n0.457363 0.383743 0.250000 Os\n0.957362 0.116257 0.750000 Os\n0.542637 0.616257 0.750000 Os\n",
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"density": 10.461244796670478,
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"formula_anonymous": "AB3",
"energy_above_hull": 2.48253505,
"spacegroup": 62
}
]
}