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{
"id": "jvasp-47439",
"created_at": "2022-09-04T14:38:10.741945Z",
"updated_at": "2022-09-04T14:38:10.741974Z",
"structure_string": "Li3 Mn3 O5 F3\n1.0\n5.719584 0.015963 0.007361\n-2.630843 5.180621 0.009279\n-2.858246 -1.784052 4.829132\nLi Mn O F\n3 3 5 3\ndirect\n0.007562 0.027923 0.991046 Li\n0.242073 0.619379 0.871744 Li\n0.499196 0.226704 0.754185 Li\n0.750889 0.130749 0.383031 Mn\n0.749243 0.612296 0.389238 Mn\n0.248296 0.625854 0.373981 Mn\n0.755022 0.383740 0.595900 O\n0.301630 0.425407 0.161253 O\n0.715553 0.871721 0.576715 O\n0.783331 0.376595 0.176305 O\n0.197240 0.827517 0.586919 O\n0.264609 0.380514 0.647267 F\n0.239455 0.870135 0.100070 F\n0.745890 0.871462 0.142343 F\n",
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"formula_full": "Li3 Mn3 O5 F3",
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{
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"structure_string": "Ba8 Bi6\n1.0\n8.700253 0.000000 -3.076004\n-4.350127 7.534640 -3.076004\n-0.000000 -0.000000 9.228012\nBa Bi\n8 6\ndirect\n0.645417 0.645417 0.645418 Ba\n0.354582 0.500000 0.000000 Ba\n0.500000 -0.000000 0.354583 Ba\n-0.000000 0.354583 0.500000 Ba\n0.500000 -0.000000 0.854583 Ba\n-0.000000 0.854583 0.500000 Ba\n0.145417 0.145417 0.145417 Ba\n0.854582 0.500000 0.000000 Ba\n0.749999 0.875000 0.125000 Bi\n0.625000 0.375000 0.250000 Bi\n0.875000 0.125000 0.750000 Bi\n0.125000 0.750000 0.875000 Bi\n0.375000 0.250000 0.625000 Bi\n0.250000 0.625000 0.375000 Bi\n",
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"volume": 604.926401546745,
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"formula_full": "Ba8 Bi6",
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{
"id": "jvasp-57300",
"created_at": "2022-09-04T14:38:17.316112Z",
"updated_at": "2022-09-04T14:38:17.316122Z",
"structure_string": "K4 Na2 Fe2 O6\n1.0\n6.303675 0.000000 -0.000000\n-3.151837 5.466502 0.000000\n0.000000 0.000000 6.690956\nK Na Fe O\n4 2 2 6\ndirect\n0.250000 0.000000 0.661571 K\n0.749999 0.000000 0.338429 K\n0.749999 0.500000 0.000000 K\n0.250000 0.500000 0.000000 K\n0.250000 0.500000 0.500000 Na\n0.749999 0.500000 0.500000 Na\n0.250000 0.000000 0.168254 Fe\n0.749999 0.000000 0.831747 Fe\n0.894930 0.289860 0.685051 O\n0.500000 0.000000 0.000000 O\n0.605068 0.710139 0.685051 O\n0.105069 0.710139 0.314950 O\n0.000000 0.000000 0.000000 O\n0.394930 0.289860 0.314950 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-K-Na-O",
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"density_atomic": 0.06072066739621475,
"volume": 230.56400069925357,
"volume_molar": 9.917777617140311,
"formula_full": "K4 Na2 Fe2 O6",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 67
},
{
"id": "jvasp-9685",
"created_at": "2022-09-04T14:38:17.781848Z",
"updated_at": "2022-09-04T14:38:17.781868Z",
"structure_string": "Sc2 Al6 C6\n1.0\n1.680507 -2.910722 -0.000000\n1.680507 2.910722 -0.000000\n-0.000000 0.000000 16.801490\nSc Al C\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333334 0.666668 0.128807 Al\n0.666668 0.333334 0.871193 Al\n0.333334 0.666668 0.750000 Al\n0.333334 0.666668 0.371193 Al\n0.666668 0.333334 0.628807 Al\n0.666668 0.333334 0.250000 Al\n0.666668 0.333334 0.086526 C\n0.666668 0.333334 0.750000 C\n0.333334 0.666668 0.250000 C\n0.333334 0.666668 0.913474 C\n0.666668 0.333334 0.413474 C\n0.333334 0.666668 0.586526 C\n",
"nsites": 14,
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"elements": [
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"C"
],
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"density": 3.2718592214723925,
"density_atomic": 0.08517442060428253,
"volume": 164.36859682372864,
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"formula_full": "Sc2 Al6 C6",
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},
{
"id": "jvasp-46786",
"created_at": "2022-09-04T14:38:10.255246Z",
"updated_at": "2022-09-04T14:38:10.255265Z",
"structure_string": "Mn6 O4 F4\n1.0\n0.000000 5.746452 -0.023242\n5.928382 0.000000 0.000000\n0.000000 -2.838885 -5.376525\nMn O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.716443 0.933598 0.345624 Mn\n0.783555 0.433598 0.654374 Mn\n0.216443 0.566401 0.345625 Mn\n0.283555 0.066401 0.654374 Mn\n0.578730 0.619359 0.338409 O\n0.921267 0.119359 0.661590 O\n0.078731 0.880641 0.338409 O\n0.421268 0.380641 0.661590 O\n0.905822 0.346468 0.115145 F\n0.405823 0.153532 0.115145 F\n0.594175 0.846468 0.884854 F\n0.094176 0.653531 0.884854 F\n",
"nsites": 14,
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"elements": [
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"chemical_system": "F-Mn-O",
"density": 4.248455564633864,
"density_atomic": 0.07627178538415771,
"volume": 183.55411413914425,
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"formula_full": "Mn6 O4 F4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
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{
"id": "jvasp-13272",
"created_at": "2022-09-04T14:38:17.379008Z",
"updated_at": "2022-09-04T14:38:17.379028Z",
"structure_string": "Li7 Os1 O6\n1.0\n5.304765 -0.004606 0.002790\n-2.643068 4.703320 -0.005795\n-2.529389 -1.527985 4.987132\nLi Os O\n7 1 6\ndirect\n0.383792 0.857081 0.622111 Li\n0.742694 0.359008 0.045289 Li\n0.851345 0.761115 0.345788 Li\n0.149992 0.256699 0.626670 Li\n0.292329 0.633977 0.996964 Li\n0.594742 0.103994 0.359540 Li\n0.700163 0.506967 0.617288 Li\n0.003643 0.010027 0.001405 Os\n0.152284 0.780033 0.229752 O\n0.545008 0.632195 0.794962 O\n0.116286 0.901181 0.739742 O\n0.855084 0.090276 0.238663 O\n0.470972 0.373434 0.223858 O\n0.839651 0.235004 0.758972 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.470451198932205,
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"volume": 124.36568614236737,
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"formula_full": "Li7 Os1 O6",
"formula_reduced": "Li7OsO6",
"formula_anonymous": "AB6C7",
"energy_above_hull": 2.097089,
"spacegroup": 1
},
{
"id": "jvasp-57644",
"created_at": "2022-09-04T14:38:28.751662Z",
"updated_at": "2022-09-04T14:38:28.751683Z",
"structure_string": "Sm6 Se8\n1.0\n7.203697 0.000000 -2.546891\n-3.601849 6.238584 -2.546891\n-0.000000 0.000000 7.640674\nSm Se\n6 8\ndirect\n0.750000 0.874999 0.125000 Sm\n0.625000 0.375000 0.250000 Sm\n0.875000 0.125000 0.750000 Sm\n0.125000 0.749999 0.874999 Sm\n0.375000 0.250000 0.625000 Sm\n0.250000 0.625000 0.375000 Sm\n0.646852 0.646851 0.646851 Se\n0.353148 0.500000 -0.000000 Se\n0.500000 0.000000 0.353148 Se\n-0.000000 0.353148 0.500000 Se\n0.500000 0.000000 0.853148 Se\n-0.000000 0.853148 0.500000 Se\n0.146852 0.146852 0.146852 Se\n0.853148 0.500000 0.000000 Se\n",
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"elements": [
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],
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"density": 7.417473817729602,
"density_atomic": 0.04077133208234658,
"volume": 343.3785281217683,
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"formula_full": "Sm6 Se8",
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"spacegroup": 220
},
{
"id": "jvasp-46748",
"created_at": "2022-09-04T14:38:05.197083Z",
"updated_at": "2022-09-04T14:38:05.197115Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n4.993035 -0.002558 -0.000209\n0.004260 5.530386 -0.001235\n0.070570 0.002301 6.082391\nLi Fe Si O\n2 2 2 8\ndirect\n0.010637 0.333685 0.749588 Li\n0.510856 0.666105 0.249626 Li\n0.009985 0.832431 0.998848 Fe\n0.509843 0.167335 0.498768 Fe\n0.005870 0.830767 0.501381 Si\n0.505804 0.169017 0.001301 Si\n0.139578 0.104229 0.521619 O\n0.121720 0.703446 0.273419 O\n0.075869 0.673132 0.724030 O\n0.177853 0.137544 0.981338 O\n0.639679 0.895557 0.021613 O\n0.575774 0.326618 0.223914 O\n0.621537 0.296337 0.773288 O\n0.677902 0.862223 0.481354 O\n",
"nsites": 14,
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"volume": 167.9557239618075,
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"formula_full": "Li2 Fe2 Si2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-53358",
"created_at": "2022-09-04T14:38:28.805114Z",
"updated_at": "2022-09-04T14:38:28.805143Z",
"structure_string": "Tb4 Yb2 S8\n1.0\n6.805623 -0.000000 -2.409500\n-3.401232 5.896578 -2.405034\n-0.003157 -0.000000 7.219570\nTb Yb S\n4 2 8\ndirect\n0.250000 0.628322 0.378322 Tb\n0.621678 0.371678 0.250000 Tb\n0.750000 0.871679 0.121679 Tb\n0.878321 0.128322 0.750000 Tb\n0.125000 0.750000 0.875000 Yb\n0.375000 0.250000 0.625000 Yb\n0.996693 0.855175 0.495876 S\n0.995875 0.355175 0.496693 S\n0.503307 0.999182 0.858482 S\n0.141519 0.144826 0.140701 S\n0.358481 0.499182 0.003307 S\n0.640701 0.644826 0.641519 S\n0.504124 0.000818 0.359299 S\n0.859299 0.500818 0.004125 S\n",
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{
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"created_at": "2022-09-04T14:38:28.603683Z",
"updated_at": "2022-09-04T14:38:28.603711Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.016560 -0.007085 -0.009346\n0.007535 5.174781 -0.000091\n0.046373 -0.000012 6.547651\nLi Co Si O\n2 2 2 8\ndirect\n0.499171 0.674867 0.758960 Li\n0.999172 0.325140 0.258970 Li\n0.995659 0.327431 0.761608 Co\n0.495639 0.672562 0.261601 Co\n0.494715 0.180041 0.508782 Si\n0.994691 0.819959 0.008800 Si\n0.058870 0.130948 0.998034 O\n0.112498 0.668725 0.805519 O\n0.628719 0.315345 0.712189 O\n0.169962 0.233468 0.519463 O\n0.558891 0.869047 0.498022 O\n0.612488 0.331255 0.305489 O\n0.128690 0.684665 0.212217 O\n0.669939 0.766540 0.019462 O\n",
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{
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"created_at": "2022-09-04T14:38:16.567304Z",
"updated_at": "2022-09-04T14:38:16.567339Z",
"structure_string": "Tb2 H6 O6\n1.0\n3.145953 -5.448951 -0.000000\n3.145953 5.448951 -0.000000\n0.000000 -0.000000 3.569608\nTb H O\n2 6 6\ndirect\n0.666667 0.333333 0.250000 Tb\n0.333333 0.666667 0.750000 Tb\n0.134639 0.273764 0.250000 H\n0.273764 0.139125 0.750000 H\n0.726235 0.860874 0.250000 H\n0.865361 0.726235 0.750000 H\n0.860874 0.134638 0.750000 H\n0.139125 0.865361 0.250000 H\n0.393226 0.083217 0.750000 O\n0.310008 0.393226 0.250000 O\n0.606773 0.916782 0.250000 O\n0.689991 0.606773 0.750000 O\n0.916782 0.310008 0.750000 O\n0.083217 0.689991 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:28.529857Z",
"updated_at": "2022-09-04T14:38:28.529875Z",
"structure_string": "Mg2 Ni2 F10\n1.0\n4.880318 -0.437458 1.162368\n-1.751207 4.697262 1.417641\n0.610341 -0.539709 7.303481\nMg Ni F\n2 2 10\ndirect\n0.699601 0.470709 0.762148 Mg\n0.296705 0.524879 0.239634 Mg\n-0.001837 0.997797 0.000883 Ni\n0.498150 -0.002210 0.500887 Ni\n0.625781 0.875757 0.257763 F\n0.370547 0.119843 0.744001 F\n0.487742 0.305582 0.350995 F\n0.120590 0.749405 0.119984 F\n0.267851 0.290230 0.047431 F\n0.892119 0.241016 0.463851 F\n0.728485 0.705349 -0.045657 F\n0.104186 0.754540 0.537903 F\n0.875759 0.246175 0.881750 F\n0.508540 0.690003 0.650799 F\n",
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}
]
}