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{
"id": "jvasp-63672",
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"updated_at": "2022-09-04T14:36:00.205758Z",
"structure_string": "Li8 Be6 As6 Cl2 O24\n1.0\n8.280110 0.000000 -0.000000\n0.000000 8.280110 0.000000\n0.000000 0.000000 8.280110\nLi Be As Cl O\n8 6 6 2 24\ndirect\n0.169530 0.169530 0.169530 Li\n0.830470 0.830470 0.169530 Li\n0.830470 0.169530 0.830470 Li\n0.169530 0.830470 0.830470 Li\n0.669530 0.669530 0.669530 Li\n0.330470 0.330470 0.669530 Li\n0.669530 0.330470 0.330470 Li\n0.330470 0.669530 0.330470 Li\n0.000000 0.500000 0.750000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.750000 0.000000 Be\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.000000 0.250000 As\n0.500000 0.000000 0.750000 As\n0.000000 0.750000 0.500000 As\n0.000000 0.250000 0.500000 As\n0.750000 0.500000 0.000000 As\n0.250000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.641448 0.097586 0.365924 O\n0.641448 0.902414 0.634076 O\n0.634076 0.358552 0.097586 O\n0.365924 0.358552 0.902414 O\n0.365924 0.641448 0.097586 O\n0.634076 0.641448 0.902414 O\n0.097586 0.634076 0.358552 O\n0.902414 0.365924 0.358552 O\n0.097586 0.365924 0.641448 O\n0.902414 0.634076 0.641448 O\n0.597586 0.858552 0.134076 O\n0.134076 0.402414 0.141448 O\n0.597586 0.141448 0.865924 O\n0.402414 0.141448 0.134076 O\n0.858552 0.134076 0.597586 O\n0.858552 0.865924 0.402414 O\n0.141448 0.865924 0.597586 O\n0.141448 0.134076 0.402414 O\n0.134076 0.597586 0.858552 O\n0.865924 0.402414 0.858552 O\n0.865924 0.597586 0.141448 O\n0.358552 0.902414 0.365924 O\n0.402414 0.858552 0.865924 O\n0.358552 0.097586 0.634076 O\n",
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{
"id": "jvasp-45075",
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"updated_at": "2022-09-04T14:38:02.167341Z",
"structure_string": "Li6 Be2 P2 C2 O14\n1.0\n0.000000 4.703187 0.007407\n6.855676 0.000000 0.000000\n0.000000 -0.030831 -8.064378\nLi Be P C O\n6 2 2 2 14\ndirect\n0.057482 0.527023 0.038490 Li\n0.396319 0.238601 0.808006 Li\n0.441648 0.401721 0.443123 Li\n0.558353 0.901722 0.556877 Li\n0.603682 0.738601 0.191994 Li\n0.942519 0.027022 0.961509 Li\n0.046868 0.689302 0.712505 Be\n0.953133 0.189302 0.287495 Be\n0.049664 0.768670 0.360011 P\n0.950336 0.268670 0.639989 P\n0.543616 0.713980 0.870169 C\n0.456385 0.213979 0.129831 C\n0.937279 0.600898 0.253639 O\n0.931831 0.954602 0.270127 O\n0.609053 0.261817 0.257271 O\n0.374589 0.766007 0.376240 O\n0.922770 0.766497 0.538770 O\n0.077231 0.266497 0.461230 O\n0.430072 0.638413 0.998653 O\n0.390948 0.761817 0.742729 O\n0.068170 0.454602 0.729873 O\n0.062722 0.100898 0.746361 O\n0.820475 0.747076 0.870925 O\n0.179526 0.247075 0.129075 O\n0.625412 0.266007 0.623760 O\n0.569928 0.138413 0.001347 O\n",
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"formula_full": "Li6 Be2 P2 C2 O14",
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{
"id": "jvasp-35174",
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"updated_at": "2022-09-04T14:37:29.538260Z",
"structure_string": "Li2 Ca2 Mg2 Si2 N6\n1.0\n-5.533322 0.000000 0.676214\n-2.766661 -4.938711 0.338107\n0.014741 0.000000 6.008632\nLi Ca Mg Si N\n2 2 2 2 6\ndirect\n0.680378 0.000000 0.091204 Li\n0.319622 0.000000 0.908795 Li\n0.319664 0.360672 0.500000 Ca\n0.680335 0.639328 0.500000 Ca\n0.235530 0.528941 0.000000 Mg\n0.764470 0.471059 -0.000000 Mg\n0.130207 0.000000 0.320670 Si\n0.869792 0.000000 0.679329 Si\n0.807340 0.000000 0.389109 N\n0.192659 0.000000 0.610890 N\n0.607915 0.290725 0.810574 N\n0.898640 0.709275 0.810574 N\n0.392085 0.709275 0.189425 N\n0.101359 0.290725 0.189425 N\n",
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"volume": 164.2499895795082,
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"formula_full": "Li2 Ca2 Mg2 Si2 N6",
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{
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"created_at": "2022-09-04T14:37:30.115888Z",
"updated_at": "2022-09-04T14:37:30.115925Z",
"structure_string": "Li4 Ca2 Mg1 Si2 N6\n1.0\n-0.022028 0.000000 -5.621906\n-2.930408 -4.903149 0.241172\n-2.930408 4.903149 0.241172\nLi Ca Mg Si N\n4 2 1 2 6\ndirect\n0.625653 0.988358 0.332416 Li\n0.625653 0.332416 0.988358 Li\n0.374349 0.011643 0.667585 Li\n0.374349 0.667585 0.011643 Li\n0.000000 0.322235 0.677765 Ca\n0.000000 0.677765 0.322235 Ca\n0.000000 0.000000 0.000000 Mg\n0.367998 0.319813 0.319813 Si\n0.632003 0.680188 0.680188 Si\n0.311345 0.623190 0.623190 N\n0.688656 0.376811 0.376811 N\n0.253009 0.031066 0.320787 N\n0.253009 0.320787 0.031066 N\n0.746992 0.968935 0.679214 N\n0.746992 0.679214 0.968935 N\n",
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"density_atomic": 0.0928184852285476,
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"formula_full": "Li4 Ca2 Mg1 Si2 N6",
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{
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"created_at": "2022-09-04T14:38:08.963815Z",
"updated_at": "2022-09-04T14:38:08.963829Z",
"structure_string": "Li2 Ca2 Pr2 Te2 O12\n1.0\n0.000000 5.529126 0.005841\n5.728677 0.000000 0.000000\n0.000000 -5.446725 -7.837636\nLi Ca Pr Te O\n2 2 2 2 12\ndirect\n0.500260 0.264049 0.001530 Li\n0.500260 0.735952 0.501531 Li\n0.263462 0.694887 0.750452 Ca\n0.263462 0.305113 0.250452 Ca\n0.734139 0.192072 0.748039 Pr\n0.734139 0.807928 0.248039 Pr\n0.999382 0.743671 0.999236 Te\n0.999382 0.256329 0.499235 Te\n0.669040 0.064827 0.454239 O\n0.330148 0.555434 0.044923 O\n0.763469 0.535858 0.450694 O\n0.149099 0.284410 0.739547 O\n0.854505 0.224320 0.260097 O\n0.763469 0.464142 0.950694 O\n0.669040 0.935174 0.954239 O\n0.330147 0.444567 0.544923 O\n0.236499 0.027832 0.051247 O\n0.149100 0.715591 0.239547 O\n0.236499 0.972169 0.551247 O\n0.854505 0.775680 0.760097 O\n",
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"density_atomic": 0.08062190102934466,
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"formula_full": "Li2 Ca2 Pr2 Te2 O12",
"formula_reduced": "LiCaPrTeO6",
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{
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"created_at": "2022-09-04T14:38:08.886513Z",
"updated_at": "2022-09-04T14:38:08.886543Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n7.369841 0.038108 0.013081\n3.717923 6.439632 0.000000\n3.706601 2.153081 5.995125\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n-0.000000 0.500000 0.000000 Ta\n0.677933 0.065998 0.074828 O\n0.074828 0.681239 0.677934 O\n0.074828 0.065998 0.677934 O\n0.324969 0.925030 0.324970 O\n0.677933 0.681239 0.074828 O\n0.675030 0.074970 0.675031 O\n0.925172 0.318760 0.322066 O\n0.322066 0.934001 0.925173 O\n0.925171 0.934002 0.322066 O\n0.934586 0.315413 0.934587 O\n0.065413 0.684586 0.065414 O\n0.322066 0.318759 0.925173 O\n0.632614 0.617385 0.632615 F\n0.367385 0.382614 0.367386 F\n",
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"formula_full": "Li2 Ca2 Ta4 O12 F2",
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{
"id": "jvasp-117096",
"created_at": "2022-09-04T14:38:50.404173Z",
"updated_at": "2022-09-04T14:38:50.404209Z",
"structure_string": "Li5 Co2 Cu2 P4 O16\n1.0\n4.750243 0.038932 0.237008\n0.130634 6.098937 0.254181\n-0.039186 0.035005 10.209116\nLi Co Cu P O\n5 2 2 4 16\ndirect\n0.001687 0.500839 0.001051 Li\n0.100648 0.971589 0.128473 Li\n0.501359 0.000973 0.500765 Li\n0.501386 0.500912 0.501098 Li\n0.902545 0.030228 0.873716 Li\n0.539059 0.727737 0.218542 Co\n0.464038 0.274045 0.783542 Co\n0.058866 0.273440 0.296213 Cu\n0.943947 0.728415 0.705929 Cu\n0.411857 0.757986 0.906808 P\n0.919854 0.247578 0.600175 P\n0.591287 0.243831 0.095288 P\n0.083096 0.754252 0.401933 P\n0.196230 0.774689 0.540855 O\n0.294055 0.981531 0.849205 O\n0.281976 0.567548 0.833080 O\n0.759563 0.452826 0.658982 O\n0.795510 0.056483 0.690416 O\n0.242032 0.259260 0.600562 O\n0.806603 0.227028 0.461279 O\n0.266727 0.254760 0.103456 O\n0.207651 0.945449 0.311815 O\n0.243380 0.549059 0.343066 O\n0.721181 0.434248 0.169044 O\n0.709100 0.020281 0.152894 O\n0.736421 0.747060 0.898642 O\n0.292778 0.731905 0.051869 O\n0.760919 0.742618 0.401464 O\n0.710387 0.269950 0.950238 O\n",
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"density_atomic": 0.09806047552524069,
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"formula_full": "Li5 Co2 Cu2 P4 O16",
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{
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"created_at": "2022-09-04T14:38:49.924648Z",
"updated_at": "2022-09-04T14:38:49.924658Z",
"structure_string": "Li4 Co1 Cu3 P4 O16\n1.0\n6.006822 -0.000000 0.000000\n0.000000 4.711337 0.076051\n-0.000000 0.027930 10.012451\nLi Co Cu P O\n4 1 3 4 16\ndirect\n0.250102 0.004757 0.004038 Li\n0.749897 0.004757 0.004038 Li\n0.749337 0.493767 0.496320 Li\n0.250662 0.493767 0.496320 Li\n-0.000000 0.021522 0.718463 Co\n0.500000 0.972292 0.282892 Cu\n0.500000 0.548433 0.783848 Cu\n-0.000000 0.464891 0.218246 Cu\n0.500000 0.072826 0.596964 P\n0.500000 0.427186 0.093399 P\n-0.000000 0.582937 0.905289 P\n-0.000000 0.915516 0.405273 P\n0.709834 0.201988 0.666851 O\n-0.000000 0.242324 0.403042 O\n-0.000000 0.258368 0.902247 O\n0.294853 0.284461 0.163751 O\n0.705146 0.284461 0.163751 O\n0.500000 0.310433 0.947916 O\n-0.000000 0.703568 0.048723 O\n0.206176 0.780406 0.335676 O\n0.201157 0.729217 0.830942 O\n0.500000 0.752769 0.094678 O\n0.500000 0.745650 0.599586 O\n0.793824 0.780406 0.335676 O\n0.290166 0.201988 0.666851 O\n-0.000000 0.788542 0.551050 O\n0.798842 0.729217 0.830942 O\n0.500000 0.203563 0.453226 O\n",
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"formula_full": "Li4 Co1 Cu3 P4 O16",
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{
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"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
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"formula_full": "Li4 Co1 Sn3 P4 O16",
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{
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"created_at": "2022-09-04T14:38:44.588230Z",
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"structure_string": "Li4 Co3 Sn1 P4 O16\n1.0\n5.899093 -0.000000 0.000000\n0.000000 4.750231 0.227287\n0.000000 0.270751 10.942796\nLi Co Sn P O\n4 3 1 4 16\ndirect\n0.250797 0.030480 0.014736 Li\n0.749203 0.030480 0.014736 Li\n0.759572 0.456582 0.480508 Li\n0.240427 0.456582 0.480508 Li\n-0.000000 0.002057 0.272807 Co\n-0.000000 0.540218 0.805797 Co\n0.500000 0.517977 0.218711 Co\n0.500000 0.024732 0.714988 Sn\n-0.000000 0.872702 0.578906 P\n-0.000000 0.593425 0.100064 P\n0.500000 0.464355 0.931849 P\n0.500000 0.051631 0.384470 P\n0.794355 0.734198 0.654595 O\n0.500000 0.729396 0.390002 O\n0.500000 0.785803 0.933706 O\n0.206668 0.718409 0.170114 O\n0.793331 0.718409 0.170114 O\n-0.000000 0.748314 0.969758 O\n0.500000 0.305846 0.061330 O\n0.290218 0.192621 0.315942 O\n0.285613 0.351525 0.865558 O\n-0.000000 0.271846 0.101083 O\n-0.000000 0.193510 0.572496 O\n0.709781 0.192621 0.315942 O\n0.205644 0.734198 0.654595 O\n0.500000 0.176887 0.511250 O\n0.714386 0.351525 0.865558 O\n-0.000000 0.753664 0.449888 O\n",
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"formula_full": "Li4 Co3 Sn1 P4 O16",
"formula_reduced": "Li4Co3Sn(PO4)4",
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{
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"created_at": "2022-09-04T14:38:47.671363Z",
"updated_at": "2022-09-04T14:38:47.671395Z",
"structure_string": "Li4 Co3 Sn3 Sb2 O16\n1.0\n6.150753 0.019708 0.050263\n3.101867 5.311363 0.050263\n-0.001884 -0.001086 9.755933\nLi Co Sn Sb O\n4 3 3 2 16\ndirect\n0.661928 0.661928 0.104210 Li\n0.910687 0.910687 0.040577 Li\n0.991008 0.991007 0.501822 Li\n0.334692 0.334691 0.592165 Li\n0.833448 0.833447 0.778538 Co\n0.190208 0.652090 0.288461 Co\n0.652090 0.190207 0.288461 Co\n0.837429 0.341046 0.790654 Sn\n0.170639 0.170639 0.282637 Sn\n0.341047 0.837427 0.790654 Sn\n0.676534 0.676533 0.505818 Sb\n0.344693 0.344693 0.014688 Sb\n0.180816 0.180814 0.898699 O\n0.165442 0.675272 0.905622 O\n0.331728 0.331727 0.393889 O\n0.489879 0.038194 0.144910 O\n0.038194 0.489879 0.144910 O\n0.836969 0.836968 0.404089 O\n0.965343 0.518309 0.651914 O\n0.520208 0.520207 0.655644 O\n0.833677 0.338732 0.408001 O\n-0.001924 -0.001924 0.200454 O\n0.004656 0.004655 0.689176 O\n0.670690 0.670688 0.900836 O\n0.486989 0.486989 0.149803 O\n0.338733 0.833676 0.408001 O\n0.518310 0.965342 0.651914 O\n0.675274 0.165441 0.905622 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Sn",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb-Sn",
"density": 5.534112361504955,
"density_atomic": 0.08801718489639222,
"volume": 318.11969484095266,
"volume_molar": 6.842005645930224,
"formula_full": "Li4 Co3 Sn3 Sb2 O16",
"formula_reduced": "Li4Co3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.4935937857142854,
"spacegroup": 8
},
{
"id": "jvasp-44589",
"created_at": "2022-09-04T14:38:32.203402Z",
"updated_at": "2022-09-04T14:38:32.203431Z",
"structure_string": "Li4 Cr2 As2 C2 O14\n1.0\n0.000000 5.034169 -0.002836\n6.508050 0.000000 0.000000\n0.000000 -0.519804 -8.459558\nLi Cr As C O\n4 2 2 2 14\ndirect\n0.781496 0.491817 0.215933 Li\n0.781496 0.008183 0.215933 Li\n0.218505 0.508183 0.784068 Li\n0.218505 0.991817 0.784068 Li\n0.207051 0.250000 0.330956 Cr\n0.792950 0.750000 0.669045 Cr\n0.282153 0.750000 0.417132 As\n0.717848 0.250000 0.582868 As\n0.279105 0.250000 0.048350 C\n0.720896 0.750000 0.951650 C\n0.524605 0.750000 0.841042 O\n0.829127 0.046100 0.694501 O\n0.829127 0.453900 0.694501 O\n0.161663 0.750000 0.603710 O\n0.375185 0.250000 0.549756 O\n0.624816 0.750000 0.450244 O\n0.043197 0.250000 0.106824 O\n0.170874 0.546100 0.305500 O\n0.170874 0.953900 0.305500 O\n0.475396 0.250000 0.158958 O\n0.956804 0.750000 0.893176 O\n0.686206 0.750000 0.097663 O\n0.838338 0.250000 0.396290 O\n0.313795 0.250000 0.902338 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Cr",
"As",
"C",
"O"
],
"chemical_system": "As-C-Cr-Li-O",
"density": 3.172969262976135,
"density_atomic": 0.08659042364747842,
"volume": 277.1669081757507,
"volume_molar": 6.954742229368188,
"formula_full": "Li4 Cr2 As2 C2 O14",
"formula_reduced": "Li2CrAsCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 3.0448494708333333,
"spacegroup": 11
}
]
}