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{
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{
"id": "jvasp-40732",
"created_at": "2022-09-04T14:38:31.677825Z",
"updated_at": "2022-09-04T14:38:31.677851Z",
"structure_string": "Li4 Mn4 Nb4 O16\n1.0\n5.924860 -0.000000 -0.000000\n0.000000 5.924860 -0.000000\n-0.000000 0.000000 8.493717\nLi Mn Nb O\n4 4 4 16\ndirect\n0.000000 0.244803 0.000000 Li\n0.000000 0.755197 0.500000 Li\n0.244803 0.000000 0.250000 Li\n0.755197 0.000000 0.750000 Li\n0.255434 0.500000 0.250000 Mn\n0.500000 0.255434 0.000000 Mn\n0.500000 0.744566 0.500000 Mn\n0.744566 0.500000 0.750000 Mn\n0.750674 0.750674 0.125000 Nb\n0.750674 0.249326 0.375000 Nb\n0.249326 0.750674 0.875000 Nb\n0.249326 0.249326 0.625000 Nb\n0.735284 0.978456 0.494968 O\n0.735284 0.021544 0.005032 O\n0.737202 0.496487 0.983314 O\n0.737202 0.503513 0.516687 O\n0.503513 0.737202 0.733314 O\n0.503513 0.262798 0.766687 O\n0.496487 0.737202 0.266687 O\n0.021544 0.735284 0.244968 O\n0.262798 0.503513 0.483314 O\n0.262798 0.496487 0.016687 O\n0.264716 0.978456 0.505032 O\n0.264716 0.021544 -0.005032 O\n0.978456 0.264716 0.744968 O\n0.021544 0.264716 0.255032 O\n0.496487 0.262798 0.233313 O\n0.978456 0.735284 0.755032 O\n",
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{
"id": "jvasp-54753",
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"structure_string": "H20 N4 O4\n1.0\n4.360141 0.000000 0.000000\n0.000000 5.642040 0.000000\n0.000000 0.000000 9.352001\nH N O\n20 4 4\ndirect\n0.953328 0.730425 0.480748 H\n0.242722 0.872664 0.907857 H\n0.917715 0.881056 0.129025 H\n0.540678 0.866641 0.132498 H\n0.241699 0.206298 0.169179 H\n0.046672 0.230425 0.019252 H\n0.582285 0.118944 0.629025 H\n0.959322 0.133359 0.632498 H\n0.258300 0.793702 0.669179 H\n0.453328 0.769575 0.519252 H\n0.257278 0.127336 0.407857 H\n0.040678 0.633359 0.867502 H\n0.741699 0.293702 0.830821 H\n0.459322 0.366641 0.367502 H\n0.757278 0.372664 0.592143 H\n0.082285 0.381056 0.370975 H\n0.758300 0.706298 0.330821 H\n0.417715 0.618944 0.870975 H\n0.742722 0.627336 0.092143 H\n0.546671 0.269575 0.980748 H\n0.736327 0.774027 0.157333 N\n0.763673 0.225973 0.657333 N\n0.236327 0.725973 0.842666 N\n0.263673 0.274027 0.342666 N\n0.267582 0.845690 0.563454 O\n0.767582 0.654310 0.436545 O\n0.732417 0.345690 0.936545 O\n0.232418 0.154310 0.063455 O\n",
"nsites": 28,
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"formula_full": "H20 N4 O4",
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"spacegroup": 19
},
{
"id": "jvasp-116508",
"created_at": "2022-09-04T14:38:41.930724Z",
"updated_at": "2022-09-04T14:38:41.930752Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.728320 -0.041345 3.856318\n8.277984 2.767717 3.856318\n0.191094 0.030635 9.485237\nLi Mn Co O\n8 2 4 14\ndirect\n0.342571 0.342573 0.076773 Li\n0.083425 0.083427 0.202242 Li\n0.786438 0.786443 0.353066 Li\n0.498133 0.498138 0.500170 Li\n0.215787 0.215790 0.649301 Li\n0.924708 0.924717 0.783910 Li\n0.650485 0.650492 0.933434 Li\n0.713852 0.713857 0.134852 Li\n0.999405 0.999411 0.000546 Mn\n0.145942 0.145944 0.422298 Mn\n0.569957 0.569963 0.715542 Co\n0.284698 0.284702 0.861712 Co\n0.429148 0.429151 0.285159 Co\n0.857830 0.857838 0.570891 Co\n0.818752 0.818760 0.951881 O\n0.469399 0.469405 0.897222 O\n0.184069 0.184070 0.023954 O\n0.900266 0.900272 0.178868 O\n0.608810 0.608814 0.337244 O\n0.330694 0.330698 0.465754 O\n0.041413 0.041416 0.613425 O\n0.758727 0.758734 0.749567 O\n0.243077 0.243080 0.269865 O\n0.956996 0.957003 0.387627 O\n0.670198 0.670204 0.539134 O\n0.386330 0.386335 0.673571 O\n0.098708 0.098712 0.819384 O\n0.530111 0.530114 0.102618 O\n",
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{
"id": "jvasp-119160",
"created_at": "2022-09-04T14:38:35.907152Z",
"updated_at": "2022-09-04T14:38:35.907162Z",
"structure_string": "Nb5 V3 S20\n1.0\n8.537149 -0.043933 4.116578\n5.938166 6.133762 4.116578\n-0.052097 -0.021918 10.138527\nNb V S\n5 3 20\ndirect\n0.330459 0.834455 0.862046 Nb\n0.834456 0.330459 0.862046 Nb\n0.166051 0.166051 0.140498 Nb\n0.666308 0.666308 0.141474 Nb\n0.801642 0.801642 0.592115 Nb\n0.304027 0.304027 0.592242 V\n0.694092 0.204089 0.403648 V\n0.204090 0.694092 0.403648 V\n0.979679 0.478210 0.253212 S\n0.310837 0.809767 0.137832 S\n0.809767 0.310837 0.137832 S\n0.959717 0.442069 0.587760 S\n0.686855 0.686854 0.869173 S\n0.442070 0.959717 0.587760 S\n0.478211 0.979679 0.253212 S\n0.189408 0.189408 0.863277 S\n0.521759 0.521759 0.747600 S\n0.616561 0.133099 0.662080 S\n0.883885 0.883884 0.326421 S\n0.378645 0.378645 0.336452 S\n0.046146 0.046146 0.411007 S\n0.133100 0.616561 0.662080 S\n0.036402 0.536494 0.022545 S\n0.536494 0.036402 0.022545 S\n0.462360 0.462360 0.978175 S\n0.961634 0.961633 0.980790 S\n0.019001 0.019000 0.749946 S\n0.546350 0.546350 0.412595 S\n",
"nsites": 28,
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"formula_full": "Nb5 V3 S20",
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{
"id": "jvasp-112717",
"created_at": "2022-09-04T14:38:41.946457Z",
"updated_at": "2022-09-04T14:38:41.946472Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n7.252413 -0.000000 0.000000\n0.000000 7.300614 0.000000\n-0.000000 -0.000000 10.194029\nNb Cr Ag S\n2 6 4 16\ndirect\n-0.000000 0.461061 0.500000 Nb\n0.500000 0.538939 0.500000 Nb\n0.254554 0.752859 0.247152 Cr\n0.745446 0.752859 0.752848 Cr\n0.245446 0.247140 0.247152 Cr\n0.754554 0.247140 0.752848 Cr\n-0.000000 0.997761 -0.000000 Cr\n0.500000 0.002238 -0.000000 Cr\n0.250000 0.500000 0.883846 Ag\n0.250000 0.000000 0.642000 Ag\n0.750000 0.500000 0.116155 Ag\n0.750000 0.000000 0.358000 Ag\n0.465201 0.002976 0.233710 S\n0.527727 0.495132 0.739787 S\n0.761977 0.736280 0.510677 S\n0.252126 0.782003 0.014677 S\n0.752126 0.217997 0.985323 S\n0.261977 0.263720 0.489324 S\n0.472273 0.495132 0.260213 S\n0.238023 0.736280 0.489324 S\n0.972273 0.504868 0.739787 S\n0.034799 0.997023 0.233710 S\n0.247874 0.217997 0.014677 S\n0.738022 0.263720 0.510677 S\n0.027727 0.504868 0.260213 S\n0.747874 0.782003 0.985323 S\n0.534799 0.002976 0.766290 S\n0.965201 0.997023 0.766290 S\n",
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{
"id": "jvasp-55805",
"created_at": "2022-09-04T14:38:34.560258Z",
"updated_at": "2022-09-04T14:38:34.560284Z",
"structure_string": "Li4 Mn4 As4 O16\n1.0\n4.955989 0.000000 0.000000\n0.000000 6.166788 0.000000\n0.000000 0.000000 10.747710\nLi Mn As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.014795 0.750000 0.276316 Mn\n0.985205 0.250000 0.723684 Mn\n0.485205 0.750000 0.776316 Mn\n0.514796 0.250000 0.223684 Mn\n0.570565 0.750000 0.089651 As\n0.929436 0.750000 0.589651 As\n0.429435 0.250000 0.910349 As\n0.070565 0.250000 0.410349 As\n0.282767 0.250000 0.056276 O\n0.717233 0.750000 0.943724 O\n0.274322 0.750000 0.592576 O\n0.724182 0.967626 0.164881 O\n0.725679 0.250000 0.407424 O\n0.225679 0.750000 0.092576 O\n0.224182 0.032374 0.335119 O\n0.224182 0.467626 0.335119 O\n0.775819 0.532374 0.664881 O\n0.275819 0.032374 0.835119 O\n0.775819 0.967626 0.664881 O\n0.724182 0.532374 0.164881 O\n0.217233 0.250000 0.556276 O\n0.774322 0.250000 0.907424 O\n0.275819 0.467626 0.835119 O\n0.782767 0.750000 0.443724 O\n",
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"formula_full": "Li4 Mn4 As4 O16",
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},
{
"id": "jvasp-116503",
"created_at": "2022-09-04T14:38:41.822746Z",
"updated_at": "2022-09-04T14:38:41.822774Z",
"structure_string": "Li8 Co6 O14\n1.0\n16.334185 0.055172 -0.302154\n16.078832 2.877463 -0.302154\n-0.114414 -0.010352 4.927111\nLi Co O\n8 6 14\ndirect\n0.930709 0.930706 0.145350 Li\n0.358736 0.358735 0.279185 Li\n0.786148 0.786145 0.425786 Li\n0.213854 0.213853 0.574215 Li\n0.641266 0.641264 0.720816 Li\n0.500001 0.499999 0.000001 Li\n0.069292 0.069293 0.854651 Li\n-0.000000 0.000000 0.500000 Li\n0.714346 0.714343 0.073864 Co\n0.285656 0.285656 0.926137 Co\n0.142992 0.142991 0.220160 Co\n0.569726 0.569724 0.364661 Co\n0.430275 0.430274 0.635340 Co\n0.857010 0.857007 0.779841 Co\n0.609879 0.609877 0.073122 O\n0.180289 0.180289 0.924990 O\n0.751366 0.751363 0.777724 O\n0.322469 0.322468 0.629683 O\n0.893969 0.893966 0.489770 O\n0.106033 0.106033 0.510231 O\n0.539024 0.539022 0.661981 O\n0.248636 0.248635 0.222278 O\n0.819713 0.819709 0.075011 O\n0.390123 0.390122 0.926879 O\n0.959813 0.959810 0.802707 O\n0.460978 0.460976 0.338020 O\n0.677533 0.677531 0.370318 O\n0.040188 0.040189 0.197294 O\n",
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"formula_full": "Li8 Co6 O14",
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{
"id": "jvasp-55464",
"created_at": "2022-09-04T14:38:32.014013Z",
"updated_at": "2022-09-04T14:38:32.014048Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215440 -0.000000 0.000000\n-0.000000 6.405857 0.000000\n0.000000 0.000000 10.846305\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491497 0.250000 0.780847 Mn\n0.991497 0.750000 0.719153 Mn\n0.008503 0.250000 0.280847 Mn\n0.508503 0.750000 0.219153 Mn\n0.555988 0.250000 0.103867 As\n0.055988 0.750000 0.396133 As\n0.444012 0.750000 0.896133 As\n0.944012 0.250000 0.603866 As\n0.328975 0.750000 0.045888 O\n0.828975 0.250000 0.454111 O\n0.271647 0.250000 0.610557 O\n0.771647 0.750000 0.889442 O\n0.728353 0.750000 0.389442 O\n0.228353 0.250000 0.110557 O\n0.794756 0.458838 0.677409 O\n0.794756 0.041163 0.677409 O\n0.205244 0.958838 0.322591 O\n0.705244 0.041163 0.177409 O\n0.205244 0.541163 0.322591 O\n0.705244 0.458838 0.177409 O\n0.671025 0.250000 0.954111 O\n0.294756 0.958838 0.822591 O\n0.294756 0.541163 0.822591 O\n0.171025 0.750000 0.545888 O\n",
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"formula_full": "Na4 Mn4 As4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-20307",
"created_at": "2022-09-04T14:38:31.625005Z",
"updated_at": "2022-09-04T14:38:31.625038Z",
"structure_string": "Ce2 Be26\n1.0\n6.287692 -0.000000 3.630201\n2.095898 5.928095 3.630201\n-0.000000 0.000000 7.260403\nCe Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.749999 0.750000 Ce\n0.061794 0.710948 0.289052 Be\n0.210948 0.438206 0.561793 Be\n0.438207 0.561793 0.210948 Be\n0.561793 0.210948 0.438207 Be\n0.210948 0.561793 0.789051 Be\n0.210949 0.789051 0.438207 Be\n0.789052 0.561793 0.438207 Be\n0.289052 0.710948 0.938206 Be\n0.289052 0.061793 0.710948 Be\n0.061794 0.938206 0.710948 Be\n0.710948 0.938206 0.289052 Be\n0.938207 0.710948 0.061793 Be\n0.938207 0.289052 0.710948 Be\n0.061793 0.289052 0.938206 Be\n0.789052 0.438206 0.210948 Be\n0.438207 0.789051 0.561793 Be\n0.438207 0.210948 0.789051 Be\n0.561793 0.789051 0.210948 Be\n0.789052 0.210948 0.561793 Be\n0.561793 0.438206 0.789051 Be\n0.289052 0.938206 0.061793 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.710948 0.061793 0.938206 Be\n0.938206 0.061793 0.289052 Be\n0.710948 0.289052 0.061793 Be\n",
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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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"spacegroup": 15
},
{
"id": "jvasp-111869",
"created_at": "2022-09-04T14:38:42.297786Z",
"updated_at": "2022-09-04T14:38:42.297811Z",
"structure_string": "Li4 V6 Co2 O16\n1.0\n5.759242 0.001788 -0.000616\n2.878090 4.835392 -1.663302\n0.000783 0.000896 9.975496\nLi V Co O\n4 6 2 16\ndirect\n0.320100 0.359843 0.559975 Li\n0.820075 0.359838 0.059975 Li\n0.744943 0.510065 0.751678 Li\n0.244988 0.510065 0.251673 Li\n0.234117 0.001220 0.745051 V\n0.499310 0.001196 0.010414 V\n0.734123 0.001179 0.245050 V\n0.264752 0.001211 0.245136 V\n0.764784 0.001173 0.745133 V\n0.999311 0.001199 0.510414 V\n0.187178 0.625668 0.937614 Co\n0.687159 0.625669 0.437613 Co\n0.120766 0.223775 0.626403 O\n0.107609 0.784780 0.140907 O\n0.607622 0.784781 0.640907 O\n0.872765 0.784779 0.375738 O\n0.372768 0.784785 0.875736 O\n0.620761 0.223757 0.126403 O\n0.388122 0.223776 0.359061 O\n0.622118 0.755724 0.125955 O\n0.155455 0.223779 0.126421 O\n0.655472 0.223768 0.626424 O\n0.890257 0.219463 0.369912 O\n0.390273 0.219463 0.869912 O\n0.842442 0.784769 0.875742 O\n0.122153 0.755727 0.625955 O\n0.888132 0.223774 0.859061 O\n0.342430 0.784780 0.375741 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.2283364160707535,
"density_atomic": 0.10080761945683094,
"volume": 277.7567821844112,
"volume_molar": 5.973894426282802,
"formula_full": "Li4 V6 Co2 O16",
"formula_reduced": "Li2V3CoO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1076322499999995,
"spacegroup": 160
},
{
"id": "jvasp-119545",
"created_at": "2022-09-04T14:38:35.298278Z",
"updated_at": "2022-09-04T14:38:35.298304Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.499597 0.019473 0.630674\n-1.258904 5.808342 -1.355900\n-0.183575 0.157725 9.293835\nLi Fe P O\n4 4 4 16\ndirect\n0.320095 0.333939 0.030771 Li\n0.679924 0.666064 0.969225 Li\n0.845556 0.516875 0.272207 Li\n0.154442 0.483103 0.727794 Li\n0.221782 -0.001347 0.743852 Fe\n0.783630 0.851749 0.661987 Fe\n0.778218 0.001337 0.256152 Fe\n0.216372 0.148262 0.338005 Fe\n0.662804 0.297972 0.567694 P\n0.337188 0.702038 0.432305 P\n0.805604 0.189487 0.948782 P\n0.194404 0.810507 0.051219 P\n0.812887 0.540757 0.629524 O\n0.187101 0.459257 0.370467 O\n0.395226 0.253780 0.637717 O\n0.604771 0.746218 0.362287 O\n0.819991 0.133564 0.596926 O\n0.180015 0.866457 0.403074 O\n0.696755 0.934159 0.878206 O\n0.641488 0.343737 0.921201 O\n0.162158 0.785201 0.883156 O\n0.837835 0.214784 0.116845 O\n0.074596 0.253647 0.875308 O\n0.925416 0.746341 0.124694 O\n0.640621 0.263080 0.396984 O\n0.358538 0.656270 0.078800 O\n0.303245 0.065841 0.121790 O\n0.359367 0.736918 0.603015 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.506457972277581,
"density_atomic": 0.09369748740958282,
"volume": 298.83405386958464,
"volume_molar": 6.427216915300219,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4361364285714284,
"spacegroup": 2
}
]
}