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{
"id": "jvasp-24909",
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"structure_string": "Na8 Ti4 S8 O4\n1.0\n0.000000 5.771820 -0.002794\n13.594741 0.000000 0.000000\n0.000000 -2.724483 -6.263028\nNa Ti S O\n8 4 8 4\ndirect\n0.454721 0.360835 0.393526 Na\n0.350239 0.942836 0.213691 Na\n0.954721 0.139165 0.393525 Na\n0.149761 0.442836 0.786309 Na\n0.850239 0.557164 0.213691 Na\n0.045279 0.860834 0.606474 Na\n0.649761 0.057164 0.786308 Na\n0.545279 0.639165 0.606474 Na\n0.340915 0.182973 0.021076 Ti\n0.659085 0.817027 0.978924 Ti\n0.840915 0.317027 0.021075 Ti\n0.159086 0.682973 0.978924 Ti\n0.352706 0.557094 0.192711 S\n0.943816 0.356392 0.365060 S\n0.556184 0.856392 0.634939 S\n0.852706 0.942906 0.192711 S\n0.056184 0.643608 0.634940 S\n0.443816 0.143608 0.365060 S\n0.647294 0.442906 0.807288 S\n0.147294 0.057094 0.807289 S\n0.361299 0.794072 0.019275 O\n0.861298 0.705928 0.019275 O\n0.638702 0.205928 0.980725 O\n0.138702 0.294072 0.980725 O\n",
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{
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"structure_string": "K6 Np2 H12 O16\n1.0\n0.000000 7.583018 -0.019755\n8.264212 0.000000 0.000000\n0.000000 -3.575172 -6.949843\nK Np H O\n6 2 12 16\ndirect\n0.000000 0.000000 0.500000 K\n0.584909 0.192279 0.540973 K\n0.415091 0.807720 0.459027 K\n0.415091 0.692279 0.959027 K\n0.000000 0.500000 0.000000 K\n0.584909 0.307720 0.040973 K\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.573880 0.523593 0.369776 H\n0.426121 0.023593 0.130224 H\n0.647064 0.966912 0.175620 H\n0.174758 0.291734 0.825391 H\n0.647064 0.533087 0.675620 H\n0.426121 0.476406 0.630224 H\n0.352937 0.466912 0.324380 H\n0.825243 0.791734 0.674609 H\n0.825243 0.708266 0.174610 H\n0.352937 0.033087 0.824380 H\n0.174758 0.208266 0.325391 H\n0.573880 0.976406 0.869776 H\n0.138158 0.801416 0.076195 O\n0.442383 0.492177 0.264176 O\n0.861843 0.301417 0.423805 O\n0.807103 0.906019 0.702977 O\n0.798986 0.921737 0.083618 O\n0.861843 0.198583 0.923805 O\n0.201015 0.078262 0.916382 O\n0.192897 0.093980 0.297023 O\n0.798986 0.578262 0.583618 O\n0.138158 0.698583 0.576195 O\n0.201015 0.421738 0.416382 O\n0.192897 0.406020 0.797023 O\n0.807103 0.593980 0.202978 O\n0.442383 0.007823 0.764176 O\n0.557617 0.507823 0.735824 O\n0.557617 0.992176 0.235824 O\n",
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{
"id": "jvasp-26631",
"created_at": "2022-09-04T14:37:46.456136Z",
"updated_at": "2022-09-04T14:37:46.456155Z",
"structure_string": "Na4 Sb4 F16\n1.0\n0.000000 8.019077 -0.050060\n5.658065 0.000000 0.000000\n0.000000 -0.032043 -8.427875\nNa Sb F\n4 4 16\ndirect\n0.855292 0.793956 0.672695 Na\n0.144709 0.293955 0.827304 Na\n0.855291 0.706046 0.172695 Na\n0.144709 0.206045 0.327305 Na\n0.665629 0.295707 0.857974 Sb\n0.334372 0.795707 0.642025 Sb\n0.334372 0.704294 0.142025 Sb\n0.665628 0.204293 0.357974 Sb\n0.185815 0.084515 0.582375 F\n0.404295 0.502582 0.800933 F\n0.293182 0.944092 0.856299 F\n0.888143 0.130989 0.826163 F\n0.595706 0.497419 0.199067 F\n0.706819 0.055909 0.143701 F\n0.706819 0.444092 0.643700 F\n0.814186 0.915486 0.417624 F\n0.595706 0.002582 0.699066 F\n0.111858 0.869011 0.173837 F\n0.888142 0.369011 0.326163 F\n0.404295 -0.002582 0.300933 F\n0.111858 0.630990 0.673837 F\n0.814186 0.584515 0.917624 F\n0.185814 0.415486 0.082376 F\n0.293182 0.555909 0.356299 F\n",
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{
"id": "jvasp-24253",
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"updated_at": "2022-09-04T14:37:46.440212Z",
"structure_string": "Na4 Sm4 Se8 O28\n1.0\n0.000000 8.267683 -0.035765\n6.963584 0.000000 0.000000\n0.000000 -0.209387 -10.661289\nNa Sm Se O\n4 4 8 28\ndirect\n0.812638 0.372086 0.065793 Na\n0.687362 0.872086 0.934207 Na\n0.187362 0.627914 0.934207 Na\n0.312638 0.127914 0.065793 Na\n0.193425 0.851046 0.415914 Sm\n0.306574 0.351046 0.584086 Sm\n0.806574 0.148954 0.584087 Sm\n0.693425 0.648954 0.415914 Sm\n0.954078 0.858152 0.159264 Se\n0.545922 0.358152 0.840737 Se\n0.442141 0.829850 0.674340 Se\n0.454078 0.641847 0.159264 Se\n0.942141 0.670149 0.674340 Se\n0.557858 0.170150 0.325660 Se\n0.057859 0.329850 0.325660 Se\n0.045922 0.141848 0.840737 Se\n0.857822 0.382929 0.334379 O\n0.823723 0.028584 0.118783 O\n0.160974 0.505765 0.411239 O\n0.436108 0.658979 0.552541 O\n0.857210 0.059803 0.813034 O\n0.449825 0.814820 0.052256 O\n0.176276 0.971415 0.881217 O\n0.550174 0.185179 0.947745 O\n0.676276 0.528584 0.881218 O\n0.660973 0.994234 0.411240 O\n0.357822 0.117070 0.334379 O\n0.563892 0.341021 0.447459 O\n0.050175 0.314821 0.947744 O\n0.642789 0.559803 0.186967 O\n0.578410 0.274827 0.694157 O\n0.063892 0.158979 0.447459 O\n0.142178 0.617070 0.665622 O\n0.357210 0.440196 0.813034 O\n0.839026 0.494234 0.588761 O\n0.323723 0.471416 0.118783 O\n0.921589 0.774827 0.305844 O\n0.339026 0.005766 0.588761 O\n0.421590 0.725172 0.305843 O\n0.642178 0.882929 0.665622 O\n0.936107 0.841020 0.552541 O\n0.078410 0.225172 0.694157 O\n0.142790 0.940196 0.186967 O\n0.949825 0.685179 0.052256 O\n",
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{
"id": "jvasp-99290",
"created_at": "2022-09-04T14:37:46.688136Z",
"updated_at": "2022-09-04T14:37:46.688153Z",
"structure_string": "K12 V4 S8 O8\n1.0\n7.310451 0.000000 0.000000\n0.000000 9.520420 -4.319170\n0.000000 -0.054606 10.806155\nK V S O\n12 4 8 8\ndirect\n0.258340 0.054482 0.116788 K\n0.131481 0.320042 0.839947 K\n0.741659 0.945517 0.883212 K\n0.241660 0.554482 0.616788 K\n0.868519 0.679958 0.160053 K\n0.276258 0.439249 0.213058 K\n0.631481 0.179958 0.660053 K\n0.776258 0.060751 0.286942 K\n0.723742 0.560750 0.786942 K\n0.223742 0.939249 0.713058 K\n0.758340 0.445518 0.383212 K\n0.368519 0.820042 0.339947 K\n0.698211 0.338660 0.029663 V\n0.801789 0.838660 0.529663 V\n0.301789 0.661339 0.970337 V\n0.198211 0.161340 0.470337 V\n0.078549 0.767708 0.908533 S\n0.921451 0.232292 0.091468 S\n0.964000 0.307178 0.555733 S\n0.578549 0.732291 0.591468 S\n0.036000 0.692822 0.444268 S\n0.421451 0.267708 0.408532 S\n0.536000 0.807178 0.055732 S\n0.464000 0.192821 0.944268 S\n0.871169 0.979022 0.670336 O\n0.717208 0.893460 0.414040 O\n0.371169 0.520977 0.829664 O\n0.217208 0.606540 0.085960 O\n0.782792 0.393460 0.914040 O\n0.128831 0.020978 0.329664 O\n0.282792 0.106540 0.585960 O\n0.628831 0.479022 0.170336 O\n",
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{
"id": "jvasp-22879",
"created_at": "2022-09-04T14:37:47.135153Z",
"updated_at": "2022-09-04T14:37:47.135175Z",
"structure_string": "Li8 Zn4 Si4 O16\n1.0\n0.000000 5.069718 -0.008630\n10.688474 0.000000 0.000000\n0.000000 -4.998490 -6.257816\nLi Zn Si O\n8 4 4 16\ndirect\n0.683182 0.663601 0.495092 Li\n0.540991 0.576074 0.741395 Li\n0.459010 0.076074 0.758606 Li\n0.459009 0.423926 0.258605 Li\n0.540991 0.923926 0.241395 Li\n0.316819 0.163601 0.004908 Li\n0.316819 0.336398 0.504908 Li\n0.683182 0.836398 0.995093 Li\n0.190968 0.665785 0.001498 Zn\n0.809033 0.165785 0.498502 Zn\n0.809032 0.334215 -0.001498 Zn\n0.190968 0.834214 0.501499 Zn\n0.065501 0.086688 0.251812 Si\n0.934499 0.586688 0.248188 Si\n0.934500 0.913311 0.748188 Si\n0.065502 0.413312 0.751813 Si\n0.947921 0.941915 0.244940 O\n0.052080 0.441915 0.255060 O\n0.608470 0.911810 0.749130 O\n0.391531 0.411810 0.750871 O\n0.391531 0.088190 0.250870 O\n0.608470 0.588190 0.249130 O\n0.741595 0.340591 0.536362 O\n0.741595 0.159409 0.036362 O\n0.822147 0.839651 0.530539 O\n0.258406 0.840590 0.963639 O\n0.177855 0.339651 0.969462 O\n0.177854 0.160349 0.469461 O\n0.822146 0.660348 0.030539 O\n0.947921 0.558084 0.744940 O\n0.258406 0.659409 0.463638 O\n0.052080 0.058084 0.755060 O\n",
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{
"id": "jvasp-14049",
"created_at": "2022-09-04T14:37:47.238694Z",
"updated_at": "2022-09-04T14:37:47.238713Z",
"structure_string": "K4 Au4 Br16\n1.0\n0.000000 9.008377 0.088589\n6.634136 0.000000 0.000000\n0.000000 -1.778084 -12.749241\nK Au Br\n4 4 16\ndirect\n0.203796 0.557674 0.181318 K\n0.203796 0.942327 0.681318 K\n0.796205 0.442326 0.818682 K\n0.796205 0.057674 0.318682 K\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 -0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.493955 0.340413 0.325796 Br\n0.506045 0.840413 0.174204 Br\n0.096561 0.442578 0.688232 Br\n0.903440 0.942579 0.811768 Br\n0.903440 0.557422 0.311768 Br\n0.096561 0.057422 0.188232 Br\n0.856870 0.798191 0.544656 Br\n0.333768 0.726418 0.921343 Br\n0.143131 0.201810 0.455344 Br\n0.856870 0.701810 0.044656 Br\n0.493955 0.159587 0.825796 Br\n0.333768 0.773583 0.421343 Br\n0.666232 0.273583 0.078657 Br\n0.666232 0.226417 0.578657 Br\n0.143131 0.298191 0.955344 Br\n0.506046 0.659588 0.674204 Br\n",
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},
{
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"created_at": "2022-09-04T14:37:47.672413Z",
"updated_at": "2022-09-04T14:37:47.672430Z",
"structure_string": "K2 Rb4 Sc2 F12\n1.0\n0.000000 6.375002 0.000970\n6.397818 0.000000 0.000000\n0.000000 -6.354327 -9.024374\nK Rb Sc F\n2 4 2 12\ndirect\n0.499999 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.244126 0.468968 0.249768 Rb\n0.755873 0.968968 0.250232 Rb\n0.755872 0.531032 0.750231 Rb\n0.244126 0.031032 0.749768 Rb\n0.000000 0.000000 0.000000 Sc\n-0.000000 0.500000 0.500000 Sc\n0.286023 0.482581 0.720098 F\n0.713975 0.982581 0.779902 F\n0.222595 0.814468 0.967357 F\n0.777403 0.314468 0.532642 F\n0.777403 0.185532 0.032642 F\n0.144702 0.257173 0.963395 F\n0.855297 0.742828 0.036605 F\n0.144702 0.242828 0.463395 F\n0.286024 0.017419 0.220098 F\n0.855296 0.757173 0.536605 F\n0.222596 0.685533 0.467357 F\n0.713975 0.517420 0.279902 F\n",
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{
"id": "jvasp-29218",
"created_at": "2022-09-04T14:37:47.931785Z",
"updated_at": "2022-09-04T14:37:47.931808Z",
"structure_string": "P4 Pb4 Se12\n1.0\n7.043924 0.000000 -0.204777\n0.000000 7.700419 0.000000\n-0.040970 0.000000 9.816773\nP Pb Se\n4 4 12\ndirect\n0.836377 0.141125 0.715400 P\n0.336377 0.858875 0.215401 P\n0.716159 0.358849 0.842789 P\n0.216159 0.641151 0.342789 P\n0.312098 0.139989 0.532078 Pb\n0.740467 0.639964 0.526173 Pb\n0.812098 0.860012 0.032078 Pb\n0.240467 0.360036 0.026173 Pb\n0.885938 0.252123 0.511389 Se\n0.441574 0.440620 0.334754 Se\n0.610950 0.940602 0.723428 Se\n0.597930 0.956084 0.324377 Se\n0.666594 0.247851 0.046798 Se\n0.110950 0.059399 0.223428 Se\n0.166594 0.752149 0.546798 Se\n0.454608 0.456069 0.733810 Se\n0.941574 0.559380 0.834754 Se\n0.954608 0.543931 0.233810 Se\n0.097930 0.043916 0.824377 Se\n0.385939 0.747877 0.011389 Se\n",
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{
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"created_at": "2022-09-04T14:37:48.816360Z",
"updated_at": "2022-09-04T14:37:48.816381Z",
"structure_string": "As4 Cl12 O4\n1.0\n0.000000 8.100220 -0.004725\n6.096193 0.000000 0.000000\n0.000000 -3.855546 -9.448018\nAs Cl O\n4 12 4\ndirect\n0.661749 0.560723 0.987416 As\n0.338250 0.060723 0.512584 As\n0.338251 0.439276 0.012584 As\n0.661749 0.939276 0.487416 As\n0.797196 0.879585 0.987502 Cl\n0.202803 0.379585 0.512498 Cl\n0.202804 0.120415 0.012498 Cl\n0.797196 0.620415 0.487502 Cl\n0.885888 0.428577 0.163452 Cl\n0.114111 0.928577 0.336547 Cl\n0.114111 0.571422 0.836547 Cl\n0.885888 0.071423 0.663452 Cl\n0.655708 0.457266 0.783326 Cl\n0.344291 0.957266 0.716674 Cl\n0.344292 0.542734 0.216674 Cl\n0.655708 0.042734 0.283326 Cl\n0.478199 0.694906 0.005632 O\n0.521801 0.194907 0.494368 O\n0.521801 0.305093 0.994368 O\n0.478198 0.805093 0.505632 O\n",
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},
{
"id": "jvasp-57078",
"created_at": "2022-09-04T14:37:49.298353Z",
"updated_at": "2022-09-04T14:37:49.298374Z",
"structure_string": "Na6 Cr2 F12\n1.0\n0.000000 5.472096 -0.007870\n5.738098 0.000000 0.000000\n0.000000 -5.407881 -7.896032\nNa Cr F\n6 2 12\ndirect\n0.726299 0.562308 0.745516 Na\n0.273702 0.062308 0.754484 Na\n0.273702 0.437692 0.254484 Na\n0.726299 0.937693 0.245516 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.893441 0.555118 0.273034 F\n0.106560 0.055118 0.226966 F\n0.341096 0.177655 0.054204 F\n0.658905 0.677655 0.445796 F\n0.658905 0.822346 0.945796 F\n0.238783 0.720502 0.071732 F\n0.761217 0.279498 0.928267 F\n0.238783 0.779499 0.571732 F\n0.893441 0.944883 0.773034 F\n0.761217 0.220502 0.428267 F\n0.341095 0.322346 0.554204 F\n0.106560 0.444883 0.726966 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"F"
],
"chemical_system": "Cr-F-Na",
"density": 3.144178343977166,
"density_atomic": 0.08058827400477318,
"volume": 248.17506327056233,
"volume_molar": 7.472725820686161,
"formula_full": "Na6 Cr2 F12",
"formula_reduced": "Na3CrF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-23292",
"created_at": "2022-09-04T14:37:49.427845Z",
"updated_at": "2022-09-04T14:37:49.427877Z",
"structure_string": "Ti4 Ni2 P4 O20\n1.0\n0.000000 7.569670 -0.264325\n6.901449 0.000000 0.000000\n0.000000 -3.488033 -6.340776\nTi Ni P O\n4 2 4 20\ndirect\n0.706395 0.723208 0.742997 Ti\n0.206394 0.776792 0.742997 Ti\n0.293606 0.276792 0.257004 Ti\n0.793607 0.223208 0.257004 Ti\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.009224 0.641696 0.256796 P\n0.490776 0.141696 0.743205 P\n-0.009224 0.358304 0.743205 P\n0.509225 0.858304 0.256796 P\n0.000001 0.151931 0.214101 O\n0.855671 0.504175 0.268263 O\n0.644331 0.004175 0.731739 O\n0.101276 0.774293 0.447170 O\n0.355670 -0.004175 0.268263 O\n0.500001 0.348069 0.214101 O\n0.000000 0.848069 0.785900 O\n0.500000 0.651931 0.785900 O\n0.601276 0.725708 0.447170 O\n0.828297 0.472893 0.767905 O\n0.328297 0.027107 0.767905 O\n0.171704 0.527107 0.232096 O\n0.671704 0.972893 0.232097 O\n0.398725 0.274293 0.552831 O\n0.104214 0.226226 0.938155 O\n0.395787 0.726226 0.061846 O\n0.895787 0.773774 0.061847 O\n0.604214 0.273774 0.938155 O\n0.898725 0.225707 0.552832 O\n0.144330 0.495825 0.731738 O\n",
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"elements": [
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],
"chemical_system": "Ni-O-P-Ti",
"density": 3.7022868052981734,
"density_atomic": 0.08885839476123125,
"volume": 337.615822124765,
"volume_molar": 6.777233345461523,
"formula_full": "Ti4 Ni2 P4 O20",
"formula_reduced": "Ti2Ni(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.0442370044444447,
"spacegroup": 14
}
]
}