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{
"id": "jvasp-117445",
"created_at": "2022-09-04T14:38:27.510073Z",
"updated_at": "2022-09-04T14:38:27.510091Z",
"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
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"formula_full": "Li4 V4 O4 F16",
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{
"id": "jvasp-113251",
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"updated_at": "2022-09-04T14:38:49.043173Z",
"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n6.191195 -0.044733 0.085822\n3.081330 5.370131 0.085822\n-0.105971 -0.060861 10.051463\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.673824 0.673823 0.102886 Li\n0.988624 0.988624 0.011382 Li\n0.992923 0.992923 0.502032 Li\n0.335262 0.335262 0.595639 Li\n0.831080 0.831080 0.786051 Cr\n0.170014 0.665880 0.287341 Cr\n0.665880 0.170014 0.287341 Cr\n0.831299 0.333357 0.785233 Sn\n0.169376 0.169376 0.285538 Sn\n0.333357 0.831299 0.785233 Sn\n0.676128 0.676128 0.502920 Te\n0.345193 0.345193 0.017900 Te\n0.150460 0.150461 0.901242 O\n0.139138 0.696211 0.899488 O\n0.339549 0.339549 0.389182 O\n0.493453 0.038338 0.164168 O\n0.038338 0.493453 0.164168 O\n0.842253 0.842253 0.397792 O\n0.964848 0.524741 0.662304 O\n0.508742 0.508742 0.668055 O\n0.842714 0.306186 0.398934 O\n0.994690 0.994690 0.192036 O\n0.992626 0.992626 0.682503 O\n0.669630 0.669630 0.894199 O\n0.483772 0.483771 0.167829 O\n0.306186 0.842714 0.398934 O\n0.524741 0.964848 0.662304 O\n0.696211 0.139139 0.899488 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.200099985326568,
"density_atomic": 0.08342339730438363,
"volume": 335.6372541127463,
"volume_molar": 7.218767102024454,
"formula_full": "Li4 Cr3 Sn3 Te2 O16",
"formula_reduced": "Li4Cr3Sn3(TeO8)2",
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{
"id": "jvasp-29466",
"created_at": "2022-09-04T14:37:03.978105Z",
"updated_at": "2022-09-04T14:37:03.978140Z",
"structure_string": "Pb6 S2 O12\n1.0\n5.848965 -0.045335 -0.089597\n-0.251021 7.066620 -1.576908\n-0.034725 -0.050795 8.135102\nPb S O\n6 2 12\ndirect\n0.741678 0.603160 0.411667 Pb\n0.251793 0.918590 0.624111 Pb\n0.230970 0.778130 0.150431 Pb\n0.769029 0.221871 0.849569 Pb\n0.258321 0.396841 0.588333 Pb\n0.748206 0.081412 0.375888 Pb\n0.271798 0.292617 0.139566 S\n0.728201 0.707385 0.860433 S\n0.766151 0.840482 0.025363 O\n0.007285 0.173423 0.623705 O\n0.233847 0.159520 0.974636 O\n0.492168 0.816530 0.377275 O\n0.500638 0.391568 0.149850 O\n0.499361 0.608434 0.850149 O\n0.907217 0.561835 0.831534 O\n0.992713 0.826578 0.376294 O\n0.744121 0.816723 0.722922 O\n0.092782 0.438166 0.168465 O\n0.255878 0.183279 0.277078 O\n0.507830 0.183471 0.622725 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.05958468683292874,
"volume": 335.656710860604,
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"formula_full": "Pb6 S2 O12",
"formula_reduced": "Pb3SO6",
"formula_anonymous": "AB3C6",
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"spacegroup": 2
},
{
"id": "jvasp-111053",
"created_at": "2022-09-04T14:38:46.840181Z",
"updated_at": "2022-09-04T14:38:46.840203Z",
"structure_string": "Ge1 Te5 Pb4\n1.0\n4.553643 0.021611 18.342159\n2.261034 3.952702 18.342159\n0.037057 0.021611 18.898917\nGe Te Pb\n1 5 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.695343 0.695342 0.695345 Te\n0.500000 0.499999 0.500001 Te\n0.097868 0.097868 0.097868 Te\n0.304657 0.304656 0.304657 Te\n0.902132 0.902131 0.902133 Te\n0.603240 0.603239 0.603241 Pb\n0.201067 0.201067 0.201067 Pb\n0.798933 0.798932 0.798935 Pb\n0.396760 0.396759 0.396760 Pb\n",
"nsites": 10,
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"volume": 335.6610513925086,
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"formula_full": "Ge1 Te5 Pb4",
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"formula_anonymous": "AB4C5",
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{
"id": "jvasp-119591",
"created_at": "2022-09-04T14:38:35.944469Z",
"updated_at": "2022-09-04T14:38:35.944490Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.015684 0.000000 0.000000\n-0.000000 6.752338 4.956596\n-0.000000 0.083222 9.973089\nLi Co P O\n2 4 4 16\ndirect\n0.405322 0.504649 0.504583 Li\n0.594677 0.504649 0.004583 Li\n0.065386 0.494054 0.247259 Co\n0.406680 -0.002778 0.756227 Co\n0.593320 -0.002777 0.256227 Co\n0.934613 0.494054 0.747260 Co\n0.436275 0.753342 0.630368 P\n0.087260 0.244361 0.120462 P\n0.563724 0.753342 0.130368 P\n0.912739 0.244361 0.620462 P\n0.522138 0.948268 0.600763 O\n0.136798 0.721515 0.673218 O\n0.499871 0.758397 0.474407 O\n0.035137 0.266233 0.957746 O\n0.590895 0.568087 0.780241 O\n0.389845 0.243529 0.157129 O\n0.955937 0.050360 0.268120 O\n0.409105 0.568087 0.280241 O\n0.500128 0.758397 0.974407 O\n0.044062 0.050360 0.768120 O\n0.964260 0.432514 0.096544 O\n0.477861 0.948268 0.100762 O\n0.610154 0.243528 0.657130 O\n0.863201 0.721516 0.173218 O\n-0.035137 0.266233 0.457746 O\n0.035739 0.432514 0.596544 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.1138621521109133,
"density_atomic": 0.07745112699735962,
"volume": 335.6955671011264,
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"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
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{
"id": "jvasp-55209",
"created_at": "2022-09-04T14:38:35.049453Z",
"updated_at": "2022-09-04T14:38:35.049484Z",
"structure_string": "Ni12 Mo12 N4\n1.0\n6.756159 0.000000 3.900671\n2.252052 6.369768 3.900671\n-0.000000 -0.000000 7.801340\nNi Mo N\n12 12 4\ndirect\n0.630332 0.289889 0.289889 Ni\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.500000 Ni\n0.289889 0.630332 0.289889 Ni\n0.710110 0.710111 0.710111 Ni\n0.289889 0.289889 0.289889 Ni\n0.500000 -0.000000 0.500000 Ni\n0.710110 0.710111 0.369668 Ni\n0.289889 0.289889 0.630332 Ni\n0.500000 0.500000 -0.000000 Ni\n0.710111 0.369668 0.710111 Ni\n0.369668 0.710111 0.710111 Ni\n0.671161 0.671161 0.078839 Mo\n0.078839 0.671161 0.078839 Mo\n0.921161 0.328839 0.921161 Mo\n0.921161 0.328839 0.328839 Mo\n0.078839 0.078839 0.671161 Mo\n0.671161 0.078839 0.671161 Mo\n0.078839 0.671161 0.671161 Mo\n0.921161 0.921161 0.328839 Mo\n0.328839 0.921161 0.921161 Mo\n0.328839 0.921161 0.328839 Mo\n0.328839 0.328839 0.921161 Mo\n0.671161 0.078839 0.078839 Mo\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n-0.000000 0.500000 -0.000000 N\n",
"nsites": 28,
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"volume": 335.73195725031104,
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},
{
"id": "jvasp-96089",
"created_at": "2022-09-04T14:36:22.384156Z",
"updated_at": "2022-09-04T14:36:22.384187Z",
"structure_string": "K4 Cd2 P4 O14\n1.0\n5.447859 0.000008 1.228236\n2.617816 4.883496 1.084747\n0.016454 -0.024533 12.621409\nK Cd P O\n4 2 4 14\ndirect\n0.945748 0.870376 0.829047 K\n0.054251 0.129626 0.170953 K\n0.645174 0.629622 0.670953 K\n0.354826 0.370380 0.329047 K\n0.500000 0.500001 0.000000 Cd\n-0.000001 0.000000 0.500000 Cd\n0.687441 0.683151 0.370428 P\n0.258980 0.183148 0.870428 P\n0.741019 0.816854 0.129572 P\n0.312558 0.316851 0.629573 P\n0.416172 0.345591 0.863822 O\n0.788319 0.773626 0.449099 O\n0.374412 0.845598 0.363821 O\n0.202605 0.627684 0.622483 O\n0.211680 0.226376 0.550902 O\n0.797395 0.372318 0.377518 O\n0.547227 0.127686 0.122483 O\n0.583827 0.654411 0.136178 O\n0.452772 0.872316 0.877518 O\n0.845059 0.749999 0.250002 O\n0.988964 0.273627 0.949098 O\n0.154940 0.250003 0.749999 O\n0.011035 0.726375 0.050903 O\n0.625587 0.154404 0.636180 O\n",
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{
"id": "jvasp-24743",
"created_at": "2022-09-04T14:38:29.042670Z",
"updated_at": "2022-09-04T14:38:29.042695Z",
"structure_string": "Fe12 W12 N4\n1.0\n6.756383 -0.000000 3.900800\n2.252128 6.369979 3.900800\n-0.000000 0.000000 7.801599\nFe W N\n12 12 4\ndirect\n0.702910 0.702910 0.391271 Fe\n0.702909 0.391271 0.702910 Fe\n0.391271 0.702910 0.702910 Fe\n0.297090 0.297090 0.297090 Fe\n0.608729 0.297090 0.297090 Fe\n0.297090 0.608729 0.297090 Fe\n0.702910 0.702910 0.702910 Fe\n0.297090 0.297090 0.608729 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.079086 0.079086 0.670914 W\n0.920913 0.329086 0.920914 W\n0.329087 0.920914 0.329086 W\n0.920913 0.329086 0.329087 W\n0.329086 0.329086 0.920914 W\n0.079087 0.670914 0.079086 W\n0.670913 0.670914 0.079087 W\n0.670913 0.079086 0.079087 W\n0.329087 0.920914 0.920914 W\n0.079087 0.670914 0.670914 W\n0.920913 0.920914 0.329087 W\n0.670913 0.079086 0.670914 W\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 -0.000000 N\n",
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{
"id": "jvasp-44472",
"created_at": "2022-09-04T14:38:13.295910Z",
"updated_at": "2022-09-04T14:38:13.295934Z",
"structure_string": "Li4 Cu2 Sb2 P4 O16\n1.0\n0.000000 4.758281 0.256818\n6.895640 0.000000 0.000000\n0.000000 -1.109395 -10.294860\nLi Cu Sb P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.967685 0.250000 0.260246 Cu\n0.032316 0.750000 0.739754 Cu\n0.441331 0.750000 0.218576 Sb\n0.558670 0.250000 0.781424 Sb\n0.562532 0.750000 0.926323 P\n0.098476 0.250000 0.567217 P\n0.901525 0.750000 0.432783 P\n0.437469 0.250000 0.073676 P\n0.673519 0.934227 0.867485 O\n0.673519 0.565773 0.867485 O\n0.259602 0.424398 0.648602 O\n0.259602 0.075602 0.648602 O\n0.778150 0.250000 0.565482 O\n0.808741 0.750000 0.568606 O\n0.191260 0.250000 0.431393 O\n0.764292 0.250000 0.079033 O\n0.740399 0.924398 0.351398 O\n0.740399 0.575602 0.351398 O\n0.326482 0.434227 0.132514 O\n0.326482 0.065773 0.132514 O\n0.235709 0.750000 0.920967 O\n0.716367 0.750000 0.076289 O\n0.221851 0.750000 0.434518 O\n0.283633 0.250000 0.923711 O\n",
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"formula_full": "Li4 Cu2 Sb2 P4 O16",
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{
"id": "jvasp-120706",
"created_at": "2022-09-04T14:38:48.258375Z",
"updated_at": "2022-09-04T14:38:48.258398Z",
"structure_string": "Ba6 Re2 N6 O1\n1.0\n6.832577 -0.022753 3.057743\n1.972662 6.541653 3.057743\n-0.030733 -0.022753 7.485516\nBa Re N O\n6 2 6 1\ndirect\n0.335313 0.181685 0.737042 Ba\n0.181685 0.737042 0.335313 Ba\n0.737042 0.335313 0.181684 Ba\n0.664687 0.818315 0.262957 Ba\n0.818316 0.262958 0.664687 Ba\n0.262958 0.664687 0.818315 Ba\n0.249488 0.249488 0.249488 Re\n0.750512 0.750512 0.750511 Re\n0.244824 0.030678 0.478939 N\n0.030677 0.478939 0.244824 N\n0.478939 0.244824 0.030677 N\n0.755177 0.969323 0.521060 N\n0.969323 0.521062 0.755176 N\n0.521061 0.755177 0.969322 N\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba6 Re2 N6 O1",
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{
"id": "jvasp-61322",
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}