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{
"id": "jvasp-116900",
"created_at": "2022-09-04T14:38:47.219976Z",
"updated_at": "2022-09-04T14:38:47.219999Z",
"structure_string": "Li4 Fe4 B4 O16\n1.0\n4.301908 -0.000000 0.000000\n0.000000 5.715000 0.000000\n-0.000000 -0.000000 9.847243\nLi Fe B O\n4 4 4 16\ndirect\n0.478670 0.250000 0.725024 Li\n0.978670 0.750000 0.774975 Li\n0.021331 0.250000 0.225024 Li\n0.521331 0.750000 0.274976 Li\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.586341 0.250000 0.415131 B\n0.086341 0.750000 0.084869 B\n0.913660 0.250000 0.915131 B\n0.413659 0.750000 0.584868 B\n0.720814 0.462095 0.357222 O\n0.720814 0.037905 0.357222 O\n0.220814 0.962095 0.142778 O\n0.220814 0.537905 0.142778 O\n0.746640 0.750000 0.079344 O\n0.752414 0.250000 0.059469 O\n0.247587 0.750000 0.940531 O\n0.753361 0.750000 0.579344 O\n0.779187 0.462095 0.857222 O\n0.779187 0.037905 0.857222 O\n0.279187 0.537905 0.642777 O\n0.279187 0.962095 0.642777 O\n0.246640 0.250000 0.420656 O\n0.747587 0.250000 0.559468 O\n0.253360 0.250000 0.920656 O\n0.252414 0.750000 0.440531 O\n",
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],
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"density_atomic": 0.11565542879513346,
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"volume_molar": 5.2069676475518785,
"formula_full": "Li4 Fe4 B4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-117053",
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"structure_string": "Mg2 Al3 Cr1 S8\n1.0\n6.236646 0.000093 3.600822\n2.078715 5.909057 3.600770\n0.000023 0.000055 7.201671\nMg Al Cr S\n2 3 1 8\ndirect\n0.874277 0.877166 0.874281 Mg\n0.125723 0.122835 0.125718 Mg\n0.500001 0.500000 0.499999 Al\n0.499998 0.499999 0.000001 Al\n-0.000000 0.500000 0.499999 Al\n0.500001 0.999999 0.499999 Cr\n0.737714 0.738557 0.737708 S\n0.262287 0.261442 0.713977 S\n0.261743 0.714780 0.261738 S\n0.713977 0.261450 0.262286 S\n0.738256 0.285219 0.738262 S\n0.286024 0.738549 0.737713 S\n0.262288 0.261438 0.262296 S\n0.737712 0.738556 0.286025 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05275090465250165,
"volume": 265.39829207149086,
"volume_molar": 11.416184802272214,
"formula_full": "Mg2 Al3 Cr1 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
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{
"id": "jvasp-119704",
"created_at": "2022-09-04T14:38:36.844203Z",
"updated_at": "2022-09-04T14:38:36.844230Z",
"structure_string": "Co2 P2 O8 F2\n1.0\n4.818226 -0.095904 -1.476706\n-1.148590 4.527606 -1.578502\n0.042640 0.007834 6.908938\nCo P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Co\n-0.000000 -0.000000 0.500000 Co\n0.354404 0.682772 0.236087 P\n0.645597 0.317229 0.763914 P\n0.660738 0.086793 0.872414 O\n0.785539 0.630021 0.947524 O\n0.784534 0.260565 0.586877 O\n0.328681 0.313475 0.658397 O\n0.214462 0.369980 0.052477 O\n0.215467 0.739436 0.413123 O\n0.671320 0.686526 0.341604 O\n0.339263 0.913208 0.127586 O\n0.049260 0.864010 0.730791 F\n0.950741 0.135991 0.269209 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-O-P",
"density": 3.819960250357787,
"density_atomic": 0.09313337848362915,
"volume": 150.3220459511291,
"volume_molar": 6.466146571777768,
"formula_full": "Co2 P2 O8 F2",
"formula_reduced": "CoPO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-112218",
"created_at": "2022-09-04T14:38:46.780862Z",
"updated_at": "2022-09-04T14:38:46.780884Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.241135 -0.005424 0.848472\n1.440230 5.592356 1.656063\n0.161042 -0.154706 7.276919\nSn H C F\n2 8 4 4\ndirect\n0.446696 0.595574 0.479221 Sn\n0.159683 0.109162 0.984497 Sn\n0.093299 0.488726 0.136073 H\n0.494025 0.270813 0.279576 H\n0.827812 0.197193 0.405581 H\n0.766555 0.539379 0.007678 H\n0.626390 0.922713 0.585272 H\n0.356498 0.690448 0.894269 H\n0.968643 0.837787 0.824626 H\n0.233733 0.055533 0.513913 H\n0.689637 0.336447 0.302949 C\n0.903964 0.412703 0.117186 C\n0.378081 0.902088 0.602978 C\n0.219379 0.852883 0.809177 C\n0.151753 0.834716 0.242201 F\n-0.015412 0.519457 0.551947 F\n0.462724 0.336566 0.746982 F\n0.622037 0.030227 0.062348 F\n",
"nsites": 18,
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],
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"density": 3.5513027499632526,
"density_atomic": 0.1041773329968523,
"volume": 172.78230764982115,
"volume_molar": 5.780663208360265,
"formula_full": "Sn2 H8 C4 F4",
"formula_reduced": "SnH4(CF)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-54593",
"created_at": "2022-09-04T14:38:36.788773Z",
"updated_at": "2022-09-04T14:38:36.788800Z",
"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n9.863491 0.000000 0.000000\n0.000000 9.863491 0.000000\n-0.000000 -0.000000 9.863491\nK Rb Bi Se\n8 4 4 12\ndirect\n0.178953 0.678953 0.821047 K\n0.678953 0.821047 0.178953 K\n0.821047 0.178953 0.678953 K\n0.321047 0.321047 0.321047 K\n0.685693 0.185693 0.314307 K\n0.185693 0.314307 0.685693 K\n0.314307 0.685693 0.185693 K\n0.814307 0.814307 0.814307 K\n0.928810 0.428810 0.071190 Rb\n0.428810 0.071190 0.928810 Rb\n0.071190 0.928810 0.428810 Rb\n0.571190 0.571190 0.571190 Rb\n0.035814 0.035814 0.035814 Bi\n0.535814 0.464186 0.964186 Bi\n0.964186 0.535814 0.464186 Bi\n0.464186 0.964186 0.535814 Bi\n0.001655 0.773066 0.108013 Se\n0.891987 0.501655 0.726934 Se\n0.273066 0.391987 0.998345 Se\n0.501655 0.726934 0.891987 Se\n0.391987 0.998345 0.273066 Se\n0.773066 0.108013 0.001655 Se\n0.998345 0.273066 0.391987 Se\n0.108013 0.001655 0.773066 Se\n0.726934 0.891987 0.501655 Se\n0.498345 0.226934 0.608013 Se\n0.608013 0.498345 0.226934 Se\n0.226934 0.608013 0.498345 Se\n",
"nsites": 28,
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"elements": [
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"Bi",
"Se"
],
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"density_atomic": 0.029178709041850943,
"volume": 959.6037974072011,
"volume_molar": 20.638818363631028,
"formula_full": "K8 Rb4 Bi4 Se12",
"formula_reduced": "K2RbBiSe3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 198
},
{
"id": "jvasp-112189",
"created_at": "2022-09-04T14:38:45.998713Z",
"updated_at": "2022-09-04T14:38:45.998729Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n3.515317 0.000138 0.962669\n1.465914 6.729213 1.547246\n-0.022773 -0.156740 6.982985\nSn H C F\n2 8 4 4\ndirect\n0.412046 0.541775 0.490100 Sn\n0.912655 0.041815 0.990068 Sn\n0.002834 0.367319 0.085685 H\n0.321702 0.216307 0.394477 H\n0.799893 0.174628 0.431726 H\n0.524656 0.408936 0.048445 H\n0.374298 0.908932 0.548410 H\n0.424045 0.716304 0.894461 H\n0.950243 0.674674 0.931769 H\n0.900537 0.867249 0.585722 H\n0.586928 0.273648 0.351819 C\n0.737651 0.309943 0.128348 C\n0.180479 0.809919 0.628356 C\n0.144115 0.773662 0.851822 C\n0.463074 0.139394 0.805399 F\n0.948627 0.639367 0.305434 F\n0.861574 0.444179 0.674770 F\n0.376010 0.944215 0.174741 F\n",
"nsites": 18,
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"elements": [
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"C",
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],
"chemical_system": "C-F-H-Sn",
"density": 3.6972421571545095,
"density_atomic": 0.10845846003410198,
"volume": 165.96215725670788,
"volume_molar": 5.5524859546286125,
"formula_full": "Sn2 H8 C4 F4",
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"spacegroup": 15
},
{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
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],
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"density": 3.2005216756157706,
"density_atomic": 0.0455175086086905,
"volume": 307.5739518249254,
"volume_molar": 13.230383085708285,
"formula_full": "Y2 Mg2 Mn2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 15
},
{
"id": "jvasp-111110",
"created_at": "2022-09-04T14:38:37.892307Z",
"updated_at": "2022-09-04T14:38:37.892338Z",
"structure_string": "Al1 Ag1 P2 Se6\n1.0\n6.346376 -0.000047 0.894699\n-3.365735 5.380364 0.894699\n0.038076 0.068731 7.095145\nAl Ag P Se\n1 1 2 6\ndirect\n0.332821 0.667178 0.000000 Al\n0.666971 0.333028 0.000000 Ag\n0.053372 0.052834 0.834238 P\n0.947167 0.946627 0.165763 P\n0.119491 0.436894 0.748014 Se\n0.397659 0.041755 0.743693 Se\n0.958246 0.602341 0.256308 Se\n0.563106 0.880509 0.251987 Se\n0.724966 0.763791 0.746964 Se\n0.236208 0.275035 0.253037 Se\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.041409951301540675,
"volume": 241.48784738193947,
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"formula_full": "Al1 Ag1 P2 Se6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 5
},
{
"id": "jvasp-113123",
"created_at": "2022-09-04T14:38:46.812223Z",
"updated_at": "2022-09-04T14:38:46.812242Z",
"structure_string": "Al1 Cr4 Ag1 S8\n1.0\n6.184154 -0.000000 3.570423\n2.061385 5.830476 3.570423\n-0.000000 -0.000000 7.140846\nAl Cr Ag S\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.621691 0.621692 0.134923 Cr\n0.621691 0.134924 0.621692 Cr\n0.134923 0.621692 0.621692 Cr\n0.621691 0.621692 0.621692 Cr\n0.250000 0.250000 0.250000 Ag\n0.867514 0.867516 0.397454 S\n0.867515 0.397454 0.867516 S\n0.397453 0.867516 0.867516 S\n0.867514 0.867516 0.867516 S\n0.389497 0.389497 0.831509 S\n0.389496 0.831509 0.389497 S\n0.831508 0.389497 0.389497 S\n0.389497 0.389497 0.389497 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.054374347766324514,
"volume": 257.47435279896035,
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"formula_full": "Al1 Cr4 Ag1 S8",
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"formula_anonymous": "ABC4D8",
"energy_above_hull": 3.0959364042857147,
"spacegroup": 216
},
{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.6016757540417657,
"density_atomic": 0.09624184042295238,
"volume": 145.46687738383264,
"volume_molar": 6.257300082307863,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 43
},
{
"id": "jvasp-112505",
"created_at": "2022-09-04T14:38:41.486362Z",
"updated_at": "2022-09-04T14:38:41.486380Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.893887 -0.060699 -0.899082\n-0.936718 4.731274 -0.855835\n0.063562 0.135654 9.878676\nLi Mn Co O\n8 2 4 14\ndirect\n0.427427 0.706236 0.921386 Li\n0.570996 0.289382 0.074107 Li\n0.286079 0.142212 0.775786 Li\n0.148530 0.575033 0.630769 Li\n0.003784 0.989911 0.498920 Li\n0.856553 0.437837 0.369694 Li\n0.708928 0.864916 0.230471 Li\n0.434073 0.716807 0.434367 Li\n0.997572 0.998237 0.997636 Mn\n0.146851 0.574987 0.150486 Mn\n0.714570 0.856081 0.711375 Co\n0.857685 0.427583 0.855808 Co\n0.284206 0.143652 0.287541 Co\n0.570661 0.284303 0.568797 Co\n0.617564 0.091471 0.394470 O\n0.668616 0.074552 0.890707 O\n0.807327 0.647098 0.030340 O\n0.532252 0.503323 0.746012 O\n0.388137 0.941533 0.612596 O\n0.233891 0.334436 0.459886 O\n0.075444 0.785692 0.308390 O\n0.945086 0.216739 0.170880 O\n0.191853 0.352269 0.967840 O\n0.331647 0.922309 0.107841 O\n0.051856 0.783377 0.828026 O\n0.901441 0.211855 0.684986 O\n0.778139 0.638896 0.547968 O\n0.468818 0.489245 0.242914 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.530429428485026,
"density_atomic": 0.12220220020827458,
"volume": 229.1284441055756,
"volume_molar": 4.928013366155602,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.554892395812808,
"spacegroup": 1
},
{
"id": "jvasp-111690",
"created_at": "2022-09-04T14:38:41.493982Z",
"updated_at": "2022-09-04T14:38:41.494011Z",
"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
"nsites": 24,
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"elements": [
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"S"
],
"chemical_system": "Al-Dy-Mn-S",
"density": 5.551923855393964,
"density_atomic": 0.05053866338320985,
"volume": 474.88394811749953,
"volume_molar": 11.915908250950498,
"formula_full": "Dy6 Mn2 Al2 S14",
"formula_reduced": "Dy3MnAlS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.2365957951149427,
"spacegroup": 173
}
]
}