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{
"id": "jvasp-85405",
"created_at": "2022-09-04T14:35:59.692269Z",
"updated_at": "2022-09-04T14:35:59.692291Z",
"structure_string": "Eu6 As8\n1.0\n5.205034 -0.000408 1.738895\n2.602903 7.498620 0.870350\n0.005105 -0.000746 8.661578\nEu As\n6 8\ndirect\n0.455452 0.496673 0.166813 Eu\n0.117810 0.505564 0.832173 Eu\n0.372409 0.996427 0.332166 Eu\n0.701145 0.005333 0.666824 Eu\n0.000728 0.000975 -0.000478 Eu\n0.750695 0.501012 0.499511 Eu\n0.587963 0.781253 0.958026 As\n0.743359 0.309802 0.818126 As\n0.118273 0.720713 0.458062 As\n0.871575 0.692246 0.181265 As\n0.802152 0.192194 0.318121 As\n0.295068 0.279985 0.542187 As\n0.324120 0.221975 0.042162 As\n0.312813 0.809741 0.681259 As\n",
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{
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"structure_string": "Na2 La2 Ti2 O8\n1.0\n3.770092 -0.000000 -0.000000\n-0.000000 3.770092 0.000000\n-0.000000 0.000000 13.204648\nNa La Ti O\n2 2 2 8\ndirect\n0.250000 0.250000 0.583301 Na\n0.750000 0.750000 0.416699 Na\n0.750000 0.750000 0.109678 La\n0.250000 0.250000 0.890322 La\n0.250000 0.250000 0.276245 Ti\n0.750000 0.750000 0.723755 Ti\n0.750000 0.750000 0.929514 O\n0.250000 0.250000 0.070486 O\n0.750000 0.750000 0.590430 O\n0.250000 0.250000 0.409570 O\n0.750000 0.250000 0.239453 O\n0.250000 0.750000 0.239453 O\n0.750000 0.250000 0.760547 O\n0.250000 0.750000 0.760547 O\n",
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"density_atomic": 0.07459286886978381,
"volume": 187.6855014711888,
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"formula_full": "Na2 La2 Ti2 O8",
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},
{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "K-La-S-Si",
"density": 3.1097765607968237,
"density_atomic": 0.03920827621791219,
"volume": 357.06747019916526,
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"formula_full": "K2 La2 Si2 S8",
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"spacegroup": 11
},
{
"id": "jvasp-42824",
"created_at": "2022-09-04T14:35:56.668018Z",
"updated_at": "2022-09-04T14:35:56.668048Z",
"structure_string": "Li2 Ti2 Mn2 O8\n1.0\n5.775131 -0.000000 -0.000000\n2.887566 5.059169 -0.064694\n2.887566 1.625395 4.791395\nLi Ti Mn O\n2 2 2 8\ndirect\n0.124918 0.125082 0.125082 Li\n0.875083 0.874918 0.874918 Li\n0.500001 -0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000001 0.500000 0.500000 Mn\n0.500001 0.500000 0.500000 Mn\n0.260471 0.260735 0.260735 O\n0.257869 0.270736 0.713527 O\n0.257868 0.713527 0.270736 O\n0.718061 0.260735 0.260735 O\n0.281941 0.739265 0.739265 O\n0.742133 0.729264 0.286473 O\n0.742133 0.286472 0.729263 O\n0.739531 0.739265 0.739265 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09957382079163256,
"volume": 140.59920457703734,
"volume_molar": 6.0479157193353945,
"formula_full": "Li2 Ti2 Mn2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-46525",
"created_at": "2022-09-04T14:36:08.275530Z",
"updated_at": "2022-09-04T14:36:08.275555Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n0.000048 4.127403 4.127469\n4.127352 0.000009 4.127506\n4.127276 4.127366 0.000084\nZn Ni O\n2 4 8\ndirect\n0.124988 0.125006 0.125044 Zn\n0.875012 0.874994 0.874956 Zn\n0.500000 0.500000 1.000000 Ni\n0.500000 0.999999 0.500000 Ni\n0.999999 0.500001 0.499999 Ni\n0.500000 0.500001 0.500001 Ni\n0.263331 0.263338 0.263371 O\n0.709982 0.263338 0.263372 O\n0.263323 0.710008 0.263366 O\n0.263326 0.263334 0.710037 O\n0.736674 0.736667 0.289963 O\n0.736676 0.289993 0.736634 O\n0.736669 0.736661 0.736630 O\n0.290018 0.736662 0.736630 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.09955824953478574,
"volume": 140.62119478213995,
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"formula_full": "Zn2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-53967",
"created_at": "2022-09-04T14:35:56.497299Z",
"updated_at": "2022-09-04T14:35:56.497329Z",
"structure_string": "Rb4 H8 Pd2\n1.0\n5.844560 -0.000000 0.000000\n-0.000000 5.844560 0.000000\n0.000000 0.000000 8.491059\nRb H Pd\n4 8 2\ndirect\n0.000000 0.500000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.500000 0.500000 0.303661 H\n0.000000 0.000000 0.803661 H\n0.500000 0.500000 0.696339 H\n0.000000 0.000000 0.196339 H\n0.298079 0.701921 0.500000 H\n0.701921 0.298079 0.500000 H\n0.201921 0.201921 0.000000 H\n0.798080 0.798080 0.000000 H\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 14,
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"elements": [
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"H",
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],
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"density": 3.2219454007779595,
"density_atomic": 0.048268359004673585,
"volume": 290.0450789852717,
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"formula_full": "Rb4 H8 Pd2",
"formula_reduced": "Rb2H4Pd",
"formula_anonymous": "AB2C4",
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"spacegroup": 136
},
{
"id": "jvasp-48918",
"created_at": "2022-09-04T14:35:56.299813Z",
"updated_at": "2022-09-04T14:35:56.299825Z",
"structure_string": "Li4 V2 O1 F7\n1.0\n5.864386 0.007187 -0.013957\n2.889678 5.165613 -0.002213\n2.906095 1.583584 4.907537\nLi V O F\n4 2 1 7\ndirect\n0.997666 0.501894 0.501843 Li\n0.487595 0.508146 0.508214 Li\n0.890981 0.875124 0.875082 Li\n0.124045 0.115477 0.115518 Li\n0.487268 0.507995 0.991005 V\n0.487245 0.990996 0.508002 V\n0.285937 0.748092 0.748136 O\n0.258686 0.260199 0.724046 F\n0.258675 0.724002 0.260243 F\n0.725970 0.254933 0.254925 F\n0.251144 0.253464 0.253468 F\n0.747207 0.745136 0.745090 F\n0.748782 0.744754 0.269732 F\n0.748815 0.269781 0.744702 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
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"density": 3.1109247206681463,
"density_atomic": 0.09413094643752429,
"volume": 148.72898371729374,
"volume_molar": 6.397620535980649,
"formula_full": "Li4 V2 O1 F7",
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"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-85815",
"created_at": "2022-09-04T14:35:56.048692Z",
"updated_at": "2022-09-04T14:35:56.048712Z",
"structure_string": "Fe6 O8\n1.0\n1.249173 3.331479 3.494752\n-4.674650 0.227976 3.411152\n3.817424 -4.287668 0.765956\nFe O\n6 8\ndirect\n0.325688 0.604193 0.717549 Fe\n0.325699 0.104178 0.217556 Fe\n0.827657 0.355171 0.966565 Fe\n0.827653 0.855173 0.466556 Fe\n0.316451 0.609479 0.211656 Fe\n0.316452 0.109482 0.711660 Fe\n0.104526 0.965473 0.355718 O\n0.567228 0.227433 0.594130 O\n0.567233 0.727422 0.094121 O\n0.104532 0.465474 0.855719 O\n0.527459 0.753951 0.567116 O\n0.527457 0.253949 0.067117 O\n0.080981 0.984314 0.837266 O\n0.080982 0.484312 0.337266 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.461050530327603,
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"volume": 140.8040175993051,
"volume_molar": 6.05672581111809,
"formula_full": "Fe6 O8",
"formula_reduced": "Fe3O4",
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"spacegroup": 38
},
{
"id": "jvasp-48978",
"created_at": "2022-09-04T14:35:52.407740Z",
"updated_at": "2022-09-04T14:35:52.407763Z",
"structure_string": "Li2 Mn4 O6 F2\n1.0\n-4.281062 4.281062 -0.000000\n4.128211 -0.152851 4.128211\n4.128211 4.128211 -0.152851\nLi Mn O F\n2 4 6 2\ndirect\n0.105235 0.210469 0.105235 Li\n0.894765 0.789531 0.894765 Li\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.739493 0.044281 0.739493 O\n0.739493 0.478987 0.304787 O\n0.304787 0.044281 0.739493 O\n0.695212 0.955720 0.260507 O\n0.260507 0.955720 0.260507 O\n0.260507 0.521013 0.695212 O\n0.764523 0.529046 0.764523 F\n0.235477 0.470955 0.235477 F\n",
"nsites": 14,
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],
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"density": 4.110337445984306,
"density_atomic": 0.09426458482995843,
"volume": 148.5181314409251,
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"formula_full": "Li2 Mn4 O6 F2",
"formula_reduced": "LiMn2O3F",
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"spacegroup": 166
},
{
"id": "jvasp-48338",
"created_at": "2022-09-04T14:35:56.026218Z",
"updated_at": "2022-09-04T14:35:56.026251Z",
"structure_string": "Li2 Mn4 O5 F3\n1.0\n-4.364848 4.149258 0.048443\n4.364848 0.048443 4.149258\n4.380386 4.162279 0.035423\nLi Mn O F\n2 4 5 3\ndirect\n0.617803 0.250242 0.620839 Li\n0.128917 0.761358 0.620838 Li\n0.609868 0.250941 0.139191 Mn\n0.018360 0.000196 0.981444 Mn\n0.241636 0.482222 0.276142 Mn\n0.625303 0.751955 0.622741 Mn\n0.836996 0.216505 0.381540 O\n0.400075 0.248670 0.351257 O\n0.847238 0.716407 0.866091 O\n0.417502 0.286671 0.866091 O\n0.401956 0.781465 0.381540 O\n0.880991 0.723206 0.395802 F\n0.855273 0.255811 0.888915 F\n0.368074 0.774346 0.857579 F\n",
"nsites": 14,
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"formula_full": "Li2 Mn4 O5 F3",
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},
{
"id": "jvasp-48433",
"created_at": "2022-09-04T14:35:55.967068Z",
"updated_at": "2022-09-04T14:35:55.967090Z",
"structure_string": "Li6 Co2 O4 F2\n1.0\n5.428876 0.223794 -0.041682\n0.581716 5.137766 -0.003396\n0.273759 2.566987 5.060333\nLi Co O F\n6 2 4 2\ndirect\n0.883703 0.243630 0.368483 Li\n0.841010 0.837133 0.974799 Li\n0.579647 0.001388 0.287287 Li\n0.420354 -0.001389 0.712713 Li\n0.158991 0.162868 0.025200 Li\n0.116298 0.756370 0.631516 Li\n0.642128 0.524566 0.658288 Co\n0.357873 0.475435 0.341711 Co\n0.757380 0.866153 0.639424 O\n0.668958 0.619386 0.282542 O\n0.331044 0.380615 0.717457 O\n0.242621 0.133848 0.360575 O\n0.810782 0.201391 0.037144 F\n0.189220 0.798609 -0.037144 F\n",
"nsites": 14,
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],
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"volume": 140.5290235677739,
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"formula_full": "Li6 Co2 O4 F2",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 2
},
{
"id": "jvasp-86690",
"created_at": "2022-09-04T14:35:56.174260Z",
"updated_at": "2022-09-04T14:35:56.174283Z",
"structure_string": "U12 Mn2\n1.0\n5.021646 -0.000000 1.808202\n2.510822 7.184843 0.904101\n0.076688 -0.000000 7.664054\nU Mn\n12 2\ndirect\n0.098650 0.683657 0.119043 U\n0.901351 0.316342 0.880956 U\n0.093667 0.312665 0.500000 U\n0.593668 0.500000 0.312665 U\n0.598651 0.119043 0.683657 U\n0.282307 0.316342 0.119043 U\n0.782308 0.119043 0.316342 U\n0.906334 0.687334 0.499999 U\n0.401350 0.880957 0.316342 U\n0.217694 0.880957 0.683657 U\n0.406333 0.500000 0.687334 U\n0.717694 0.683657 0.880956 U\n0.250000 0.000000 -0.000000 Mn\n0.750001 0.000000 -0.000000 Mn\n",
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],
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"volume": 275.52075773087023,
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"formula_full": "U12 Mn2",
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"formula_anonymous": "AB6",
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"spacegroup": 140
}
]
}