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{
"id": "jvasp-116795",
"created_at": "2022-09-04T14:38:44.830250Z",
"updated_at": "2022-09-04T14:38:44.830266Z",
"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.839789 0.002587 -2.857501\n-1.918849 6.272081 3.469942\n0.008851 -0.016844 7.424268\nMn V H O F\n2 2 8 4 10\ndirect\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.477844 0.195446 0.989415 H\n0.792631 0.304040 0.510615 H\n0.522022 0.010609 0.804036 H\n0.207011 0.489413 0.695440 H\n0.522157 0.804555 0.010585 H\n0.207369 0.695961 0.489385 H\n0.477978 0.989392 0.195964 H\n0.792989 0.510588 0.304559 H\n0.267014 0.570332 0.570178 O\n0.626503 0.929809 0.929658 O\n0.373498 0.070192 0.070342 O\n0.732986 0.429669 0.429821 O\n0.079159 0.337633 0.910495 F\n0.930447 0.250030 0.249970 F\n0.069553 0.749971 0.750030 F\n0.079389 0.911131 0.337427 F\n0.331029 0.589499 0.162373 F\n0.920841 0.662368 0.089505 F\n0.669169 0.837426 0.411127 F\n0.920610 0.088870 0.662573 F\n0.668971 0.410502 0.837626 F\n0.330831 0.162575 0.588873 F\n",
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{
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"structure_string": "Sm2 Ga2 Fe12 Co3 C1\n1.0\n6.395578 0.009216 0.807797\n0.704088 6.356710 0.807797\n-0.008816 -0.007905 6.434403\nSm Ga Fe Co C\n2 2 12 3 1\ndirect\n0.656411 0.656411 0.639834 Sm\n0.343589 0.343589 0.360167 Sm\n0.894882 0.894882 0.897453 Ga\n0.105118 0.105118 0.102548 Ga\n0.714656 0.285345 0.000000 Fe\n0.000983 0.707551 0.290056 Fe\n0.292448 0.999016 0.709944 Fe\n0.999017 0.292448 0.709944 Fe\n0.707552 0.000983 0.290056 Fe\n0.285345 0.714656 0.000000 Fe\n0.154290 0.660278 0.657224 Fe\n0.660278 0.154290 0.657224 Fe\n0.654866 0.654866 0.152238 Fe\n0.845710 0.339722 0.342776 Fe\n0.339722 0.845710 0.342776 Fe\n0.345134 0.345134 0.847762 Fe\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
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"elements": [
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"volume_molar": 7.877844934029234,
"formula_full": "Sm2 Ga2 Fe12 Co3 C1",
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{
"id": "jvasp-57136",
"created_at": "2022-09-04T14:38:31.622805Z",
"updated_at": "2022-09-04T14:38:31.622829Z",
"structure_string": "Sr2 Mn2 V4 Ag4 O16\n1.0\n5.619218 0.000000 0.000000\n-2.809610 4.970373 -0.056872\n0.000000 -0.065874 13.661851\nSr Mn V Ag O\n2 2 4 4 16\ndirect\n0.918746 0.000000 0.250000 Sr\n0.081255 0.000001 0.750000 Sr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634502 0.350587 0.372086 V\n0.365498 0.649413 0.627914 V\n0.716085 0.350587 0.872086 V\n0.283915 0.649413 0.127914 V\n0.290579 0.686143 0.400976 Ag\n0.709422 0.313857 0.599024 Ag\n0.604436 0.313856 0.099024 Ag\n0.395564 0.686144 0.900976 Ag\n0.079199 0.307387 0.098558 O\n0.278163 0.177349 0.385227 O\n0.100813 0.822650 0.114773 O\n0.228189 0.307388 0.598558 O\n0.920801 0.692613 0.901442 O\n0.771812 0.692613 0.401442 O\n0.280731 0.680817 0.746745 O\n0.575509 0.789198 0.053413 O\n0.719269 0.319183 0.253255 O\n0.400085 0.680816 0.246745 O\n0.424491 0.210802 0.946587 O\n0.213689 0.789198 0.553413 O\n0.899187 0.177350 0.885227 O\n0.786311 0.210802 0.446588 O\n0.599915 0.319184 0.753255 O\n0.721838 0.822651 0.614773 O\n",
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{
"id": "jvasp-26276",
"created_at": "2022-09-04T14:38:35.639584Z",
"updated_at": "2022-09-04T14:38:35.639611Z",
"structure_string": "Mn2 Ga2 H8 O4 F10\n1.0\n5.809553 -0.000000 2.984989\n1.858878 6.230777 3.528082\n-0.128750 -0.018526 7.396515\nMn Ga H O F\n2 2 8 4 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500001 Ga\n0.500000 0.500000 -0.000000 Ga\n0.290562 0.489130 0.697599 H\n0.977291 0.010869 0.802402 H\n0.290562 0.697599 0.489131 H\n0.977291 0.802402 0.010869 H\n0.709438 0.510870 0.302401 H\n0.022709 0.989131 0.197598 H\n0.022709 0.197598 0.989131 H\n0.709438 0.302401 0.510870 H\n0.873031 0.928802 0.928802 O\n0.230634 0.571198 0.571198 O\n0.126969 0.071198 0.071198 O\n0.769366 0.428802 0.428802 O\n0.577620 0.658878 0.089801 F\n0.433160 0.750000 0.750000 F\n0.173700 0.589801 0.158877 F\n0.422380 0.910199 0.341123 F\n0.173700 0.158877 0.589801 F\n0.422380 0.341122 0.910200 F\n0.826299 0.410199 0.841123 F\n0.577620 0.089801 0.658878 F\n0.826299 0.841123 0.410199 F\n0.566839 0.250000 0.250000 F\n",
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"formula_full": "Mn2 Ga2 H8 O4 F10",
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{
"id": "jvasp-120527",
"created_at": "2022-09-04T14:38:44.972279Z",
"updated_at": "2022-09-04T14:38:44.972304Z",
"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n6.862990 -0.085378 1.683178\n0.072566 7.130391 0.051369\n-0.046977 -0.004076 13.067677\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.575119 0.497952 0.418166 K\n0.003989 0.070075 0.894425 Nb\n0.994831 0.935452 0.105596 Nb\n0.003292 0.064548 0.605987 Nb\n0.996505 0.930385 0.396955 Nb\n0.506581 0.501605 0.996532 Ag\n0.789052 0.394866 0.774447 P\n0.207472 0.607340 0.222090 P\n0.452156 0.450371 0.190520 S\n0.958209 0.430937 0.882423 S\n0.034736 0.573017 0.116874 S\n0.282460 0.903913 0.480957 S\n0.232072 0.172286 0.434630 S\n0.715779 0.086009 0.523676 S\n0.544574 0.549798 0.803722 S\n0.768927 0.816763 0.567919 S\n0.221814 0.184380 0.008952 S\n0.287445 0.917840 0.951599 S\n0.869553 0.150209 0.268761 S\n0.132683 0.852165 0.735452 S\n0.953609 0.427357 0.621653 S\n0.711615 0.088034 0.049392 S\n0.260834 0.897147 0.217213 S\n0.738209 0.103266 0.783382 S\n0.737473 0.889593 0.283117 S\n0.260592 0.115215 0.716829 S\n0.776559 0.821597 0.991524 S\n0.052459 0.567667 0.376914 S\n",
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{
"id": "jvasp-40738",
"created_at": "2022-09-04T14:38:31.613641Z",
"updated_at": "2022-09-04T14:38:31.613675Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n6.633883 -0.261931 -0.048871\n-0.966885 6.568269 0.048871\n-1.466715 1.318020 5.540199\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.276802 0.276802 0.250000 Li\n0.716947 0.716947 0.750000 Li\n0.073753 0.073752 0.750000 Mn\n0.201034 0.613244 0.774872 V\n0.388359 0.804742 0.270024 V\n0.613244 0.201033 0.725129 V\n0.804742 0.388358 0.229976 V\n0.924029 0.924029 0.250000 Ni\n0.781662 0.009725 0.821951 O\n0.605088 0.324350 0.411763 O\n0.639842 0.914660 0.277898 O\n0.684306 0.393482 0.911544 O\n0.324351 0.605088 0.088237 O\n0.081326 0.364042 0.773854 O\n0.393483 0.684305 0.588457 O\n0.210676 0.991940 0.164045 O\n0.914660 0.639842 0.222103 O\n0.009726 0.781662 0.678050 O\n0.364042 0.081325 0.726146 O\n0.991940 0.210676 0.335956 O\n",
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{
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"created_at": "2022-09-04T14:38:30.412160Z",
"updated_at": "2022-09-04T14:38:30.412191Z",
"structure_string": "Li6 Yb2 P2 C2 O14\n1.0\n0.000000 4.902428 -0.189595\n6.550561 0.000000 0.000000\n0.000000 0.295058 -8.655568\nYb Li P C O\n2 6 2 2 14\ndirect\n0.067211 0.221442 0.707168 Yb\n0.932789 0.721442 0.292832 Yb\n-0.000018 0.524204 0.984943 Li\n0.472043 0.853787 0.845673 Li\n0.583807 0.501813 0.550812 Li\n0.416194 0.001813 0.449188 Li\n0.527958 0.353787 0.154326 Li\n0.000018 0.024204 0.015057 Li\n-0.025377 0.263057 0.308423 P\n0.025377 0.763057 0.691578 P\n0.556657 0.249834 0.855632 C\n0.443344 0.749834 0.144367 C\n0.142293 0.401967 0.189907 O\n0.885441 0.061982 0.233588 O\n0.415697 0.792073 0.291706 O\n0.713330 0.389397 0.356208 O\n0.143161 0.217180 0.448063 O\n0.856839 0.717180 0.551936 O\n0.755233 0.283255 0.942987 O\n0.584303 0.292074 0.708293 O\n0.114559 0.561982 0.766411 O\n0.857707 0.901967 0.810093 O\n0.334015 0.165403 0.912798 O\n0.665985 0.665403 0.087202 O\n0.286670 0.889397 0.643792 O\n0.244767 0.783255 0.057013 O\n",
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"structure_string": "Li4 Fe3 Co3 Sn2 O16\n1.0\n5.753485 0.030634 -0.026297\n2.875918 4.983185 -0.023979\n0.056587 0.028446 9.519408\nLi Fe Co Sn O\n4 3 3 2 16\ndirect\n0.668379 0.668359 0.103627 Li\n0.000196 0.000178 0.005166 Li\n0.000424 0.000402 0.504487 Li\n0.335129 0.335106 0.607866 Li\n0.830707 0.830685 0.785154 Fe\n0.655399 0.175059 0.285250 Fe\n0.175078 0.655380 0.285250 Fe\n0.339088 0.831500 0.784725 Co\n0.168327 0.168307 0.285126 Co\n0.831521 0.339066 0.784725 Co\n0.666602 0.666581 0.507986 Sn\n0.331404 0.331382 0.004907 Sn\n0.154740 0.154717 0.897747 O\n0.687628 0.154148 0.894594 O\n0.331139 0.331119 0.391923 O\n0.032370 0.485750 0.169426 O\n0.485765 0.032351 0.169428 O\n0.843802 0.843785 0.394673 O\n0.515860 0.971134 0.668956 O\n0.516597 0.516575 0.668936 O\n0.313246 0.839536 0.395290 O\n-0.001749 -0.001767 0.193221 O\n0.999263 -0.000760 0.691839 O\n0.668273 0.668252 0.888512 O\n0.486221 0.486199 0.164503 O\n0.839561 0.313222 0.395290 O\n0.971156 0.515837 0.668955 O\n0.154167 0.687612 0.894593 O\n",
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{
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"created_at": "2022-09-04T14:38:32.711696Z",
"updated_at": "2022-09-04T14:38:32.711740Z",
"structure_string": "Ba2 Y1 Ti2 Tl1 O7\n1.0\n3.946873 0.000000 0.000000\n0.000000 3.946873 -0.000000\n0.000000 0.000000 13.107449\nBa Y Ti Tl O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.806837 Ba\n0.500000 0.500000 0.193196 Ba\n0.500000 0.500000 0.499995 Y\n0.000000 0.000000 0.633211 Ti\n0.000000 0.000000 0.366778 Ti\n0.000000 0.000000 0.000017 Tl\n0.000000 0.000000 0.777305 O\n0.500000 0.000000 0.610426 O\n0.000000 0.500000 0.610426 O\n0.000000 0.500000 0.389553 O\n0.500000 0.500000 0.000018 O\n0.500000 0.000000 0.389553 O\n0.000000 0.000000 0.222682 O\n",
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"created_at": "2022-09-04T14:38:45.090353Z",
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"structure_string": "Rb2 V4 Fe2 Ag4 O16\n1.0\n4.702581 -0.000173 2.715123\n0.000509 14.848971 0.000209\n-0.000038 -0.000066 5.430104\nRb V Fe Ag O\n2 4 2 4 16\ndirect\n-0.000008 0.002044 0.000001 Rb\n-0.000000 0.497956 -0.000000 Rb\n0.666656 0.141578 0.666669 V\n0.666663 0.632958 0.666666 V\n0.333334 0.358423 0.333331 V\n0.333328 0.867041 0.333333 V\n-0.000004 0.750000 0.000000 Fe\n0.999995 0.250000 -0.000000 Fe\n0.666664 0.871030 0.666666 Ag\n0.666668 0.365442 0.666672 Ag\n0.333328 0.628970 0.333333 Ag\n0.333322 0.134558 0.333328 Ag\n0.742396 0.670453 0.928644 O\n0.756876 0.177219 0.922899 O\n0.328951 0.670452 0.742400 O\n0.320203 0.177217 0.756876 O\n0.071348 0.829546 0.671046 O\n0.077095 0.322782 0.679782 O\n0.257595 0.829547 0.071355 O\n0.333326 0.980803 0.333337 O\n0.671041 0.829547 0.257600 O\n0.679787 0.322783 0.243124 O\n0.666665 0.519197 0.666663 O\n0.666657 0.028259 0.666672 O\n0.922895 0.177218 0.320218 O\n0.333334 0.471742 0.333327 O\n0.243114 0.322781 0.077101 O\n0.928644 0.670454 0.328953 O\n",
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"created_at": "2022-09-04T14:38:41.027524Z",
"updated_at": "2022-09-04T14:38:41.027550Z",
"structure_string": "Li4 Fe2 B2 As2 O14\n1.0\n6.232686 -0.000000 0.000000\n0.000000 5.066615 0.310448\n-0.000000 0.046460 8.624091\nLi Fe B As O\n4 2 2 2 14\ndirect\n0.022282 0.768857 0.804264 Li\n0.477718 0.768857 0.804264 Li\n0.522283 0.231144 0.195736 Li\n0.977718 0.231144 0.195736 Li\n0.250000 0.208039 0.681233 Fe\n0.750000 0.791961 0.318767 Fe\n0.250000 0.270465 0.951366 B\n0.750000 0.729536 0.048634 B\n0.750000 0.282470 0.570783 As\n0.250000 0.717531 0.429217 As\n0.750000 0.531240 0.173659 O\n0.045073 0.819574 0.304810 O\n0.454928 0.819574 0.304810 O\n0.750000 0.141410 0.395267 O\n0.250000 0.379069 0.474474 O\n0.750000 0.620932 0.525526 O\n0.250000 0.026660 0.880687 O\n0.545073 0.180426 0.695190 O\n0.954928 0.180426 0.695190 O\n0.250000 0.468761 0.826341 O\n0.750000 0.973341 0.119313 O\n0.750000 0.693066 0.898807 O\n0.250000 0.858591 0.604733 O\n0.250000 0.306935 0.101194 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Fe",
"B",
"As",
"O"
],
"chemical_system": "As-B-Fe-Li-O",
"density": 3.262626523759246,
"density_atomic": 0.08815524164482418,
"volume": 272.2469991823691,
"volume_molar": 6.831290627349299,
"formula_full": "Li4 Fe2 B2 As2 O14",
"formula_reduced": "Li2FeBAsO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.7470336944444447,
"spacegroup": 11
},
{
"id": "jvasp-45173",
"created_at": "2022-09-04T14:38:35.308691Z",
"updated_at": "2022-09-04T14:38:35.308717Z",
"structure_string": "Li4 Mn3 V2 Ni3 O16\n1.0\n5.723643 -0.000170 0.000611\n-2.861567 5.009440 0.025663\n-0.000935 -0.175359 9.316673\nLi Mn V Ni O\n4 3 2 3 16\ndirect\n0.335942 0.671901 0.100419 Li\n0.002021 0.004084 0.008792 Li\n0.997678 0.995382 0.501802 Li\n0.667933 0.335885 0.601489 Li\n0.165788 0.824841 0.783628 Mn\n0.659027 0.824838 0.783624 Mn\n0.824642 0.649298 0.280632 Mn\n0.329570 0.659166 0.500520 V\n0.654949 0.309934 0.010232 V\n0.829833 0.170059 0.287388 Ni\n0.169589 0.339202 0.785874 Ni\n0.340208 0.170060 0.287391 Ni\n0.835931 0.671897 0.898820 O\n0.340535 0.165660 0.907260 O\n0.670721 0.341470 0.393399 O\n0.965240 0.494972 0.154448 O\n0.529720 0.494981 0.154452 O\n0.170755 0.341529 0.417810 O\n0.491203 0.533148 0.659404 O\n0.482348 0.964713 0.665379 O\n0.654368 0.815962 0.407343 O\n0.994889 0.989785 0.197751 O\n0.995022 0.990055 0.691257 O\n0.340320 0.680675 0.891757 O\n0.522860 0.045735 0.147275 O\n0.161573 0.815958 0.407342 O\n0.041926 0.533147 0.659406 O\n0.825099 0.165658 0.907257 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O-V",
"density": 4.5159186207252695,
"density_atomic": 0.10480945239303312,
"volume": 267.1514769011541,
"volume_molar": 5.745799279073711,
"formula_full": "Li4 Mn3 V2 Ni3 O16",
"formula_reduced": "Li4Mn3V2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.951830475862069,
"spacegroup": 8
}
]
}