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{
"id": "jvasp-52844",
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"structure_string": "Na4 H4 C4 O12\n1.0\n0.000000 3.422984 -0.023299\n9.739693 0.000000 0.000000\n0.000000 -2.915614 -7.427077\nNa H C O\n4 4 4 12\ndirect\n0.424830 0.504096 0.212751 Na\n0.575169 0.004096 0.287249 Na\n0.575170 0.495904 0.787249 Na\n0.424831 0.995904 0.712751 Na\n0.694399 0.741426 0.654375 H\n0.305602 0.241426 0.845626 H\n0.305601 0.258574 0.345625 H\n0.694398 0.758574 0.154375 H\n0.784184 0.261687 0.573322 C\n0.215817 0.761687 0.926679 C\n0.215817 0.738312 0.426679 C\n0.784183 0.238312 0.073321 C\n0.500295 0.328631 0.435335 O\n0.194922 0.868026 0.431235 O\n0.805077 0.368026 0.068766 O\n0.805078 0.131974 0.568766 O\n0.194923 0.631974 0.931235 O\n0.988179 0.662765 0.297026 O\n0.011821 0.162765 0.202975 O\n0.011821 0.337235 0.702975 O\n0.988180 0.837235 0.797026 O\n0.499705 0.671369 0.564666 O\n0.500296 0.171369 0.935335 O\n0.499704 0.828631 0.064665 O\n",
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{
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"structure_string": "K4 Li4 C4 O12\n1.0\n0.000000 6.469328 -0.091322\n7.066934 0.000000 0.000000\n0.000000 -3.625016 -6.573341\nK Li C O\n4 4 4 12\ndirect\n0.176683 0.644168 0.340158 K\n0.823317 0.144169 0.159842 K\n0.823316 0.355831 0.659842 K\n0.176683 0.855831 0.840158 K\n0.397166 0.432105 0.794831 Li\n0.602834 0.567894 0.205169 Li\n0.602833 0.932105 0.705169 Li\n0.397166 0.067895 0.294831 Li\n0.709683 0.834049 0.417294 C\n0.290316 0.165950 0.582706 C\n0.290317 0.334049 0.082706 C\n0.709683 0.665950 0.917294 C\n0.746835 0.979921 0.533671 O\n0.475456 0.336104 0.262449 O\n0.524543 0.663895 0.737551 O\n0.253164 0.479922 0.966329 O\n0.475456 0.163896 0.762449 O\n0.524543 0.836104 0.237551 O\n0.156171 0.312173 0.528884 O\n0.156171 0.187827 0.028884 O\n0.253165 0.020078 0.466329 O\n0.746835 0.520078 0.033671 O\n0.843828 0.812173 0.971115 O\n0.843828 0.687827 0.471115 O\n",
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{
"id": "jvasp-46361",
"created_at": "2022-09-04T14:37:06.404269Z",
"updated_at": "2022-09-04T14:37:06.404289Z",
"structure_string": "Ta4 Fe4 O16\n1.0\n4.549039 -0.000000 0.000000\n-0.000000 4.792800 0.000000\n0.000000 0.000000 11.342695\nTa Fe O\n4 4 16\ndirect\n0.000000 0.750000 0.173115 Ta\n0.000000 0.250000 0.826885 Ta\n0.500000 0.750000 0.673115 Ta\n0.500000 0.250000 0.326885 Ta\n0.000000 0.750000 0.440353 Fe\n0.000000 0.250000 0.559646 Fe\n0.500000 0.250000 0.059647 Fe\n0.500000 0.750000 0.940353 Fe\n0.237212 0.075945 0.440339 O\n0.237212 0.575945 0.559661 O\n0.262788 0.075945 0.940339 O\n0.262788 0.575945 0.059661 O\n0.272491 0.581160 0.813581 O\n0.272491 0.081160 0.186419 O\n0.727510 0.918840 0.813581 O\n0.762788 0.924055 0.559661 O\n0.737213 0.424055 0.940339 O\n0.737213 0.924055 0.059661 O\n0.227509 0.581160 0.313581 O\n0.762788 0.424055 0.440339 O\n0.772491 0.418840 0.686418 O\n0.772491 0.918840 0.313581 O\n0.727510 0.418840 0.186419 O\n0.227509 0.081160 0.686418 O\n",
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{
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"created_at": "2022-09-04T14:37:06.970605Z",
"updated_at": "2022-09-04T14:37:06.970626Z",
"structure_string": "Rb4 Al4 F16\n1.0\n6.302916 0.000000 0.000000\n0.000000 7.268195 0.000000\n0.000000 0.000000 7.278210\nRb Al F\n4 4 16\ndirect\n0.532601 0.500000 0.000000 Rb\n0.467399 0.000000 0.500000 Rb\n0.487156 0.000000 0.000000 Rb\n0.512845 0.500000 0.500000 Rb\n0.000000 0.749999 0.250000 Al\n0.000000 0.250000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.000000 0.749999 0.750000 Al\n0.970272 0.500000 0.296381 F\n0.970272 0.500000 0.703619 F\n0.978543 0.704629 0.000000 F\n0.978543 0.295370 0.000000 F\n0.021458 0.204628 0.500000 F\n0.021458 0.795370 0.500000 F\n0.718819 0.772462 0.739006 F\n0.281181 0.727537 0.760994 F\n0.281181 0.272463 0.760994 F\n0.281181 0.727537 0.239006 F\n0.029729 0.000000 0.796381 F\n0.281181 0.272463 0.239006 F\n0.718819 0.227537 0.739006 F\n0.718819 0.772462 0.260994 F\n0.718819 0.227537 0.260994 F\n0.029729 0.000000 0.203619 F\n",
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{
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"created_at": "2022-09-04T14:37:06.369233Z",
"updated_at": "2022-09-04T14:37:06.369259Z",
"structure_string": "Li5 Nb2 V5 O12\n1.0\n5.063938 0.228894 -0.130710\n2.416417 4.456097 0.130710\n-0.650208 1.038165 9.944854\nLi Nb V O\n5 2 5 12\ndirect\n0.163289 0.678581 0.505018 Li\n0.315802 0.825928 0.991523 Li\n0.678582 0.163287 0.994982 Li\n0.825929 0.315801 0.508476 Li\n0.925266 0.925264 0.750000 Li\n0.251272 0.251271 0.750000 Nb\n0.730501 0.730499 0.250000 Nb\n0.584571 0.584570 0.750000 V\n0.442314 0.442313 0.250000 V\n0.082576 0.082576 0.250000 V\n0.997539 0.502214 0.985418 V\n0.502216 0.997538 0.514581 V\n0.781391 0.045214 0.375012 O\n0.958428 0.199450 0.875527 O\n0.199452 0.958427 0.624473 O\n0.146051 0.363879 0.373777 O\n0.363879 0.146051 0.126222 O\n0.292636 0.551046 0.872791 O\n0.551047 0.292635 0.627209 O\n0.449104 0.707108 0.391754 O\n0.707109 0.449103 0.108246 O\n0.629357 0.876485 0.872592 O\n0.876487 0.629355 0.627407 O\n0.045215 0.781391 0.124988 O\n",
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{
"id": "jvasp-42413",
"created_at": "2022-09-04T14:37:29.189944Z",
"updated_at": "2022-09-04T14:37:29.189962Z",
"structure_string": "Mn8 O14 F2\n1.0\n0.000000 4.335370 -0.021500\n10.826933 0.000000 0.000000\n0.000000 0.006053 -4.855483\nMn O F\n8 14 2\ndirect\n0.016947 0.666674 0.248155 Mn\n0.016947 0.333326 0.748155 Mn\n0.004957 0.817584 0.767048 Mn\n0.004958 0.182416 0.267048 Mn\n0.481943 0.065422 0.739672 Mn\n0.508928 0.427822 0.247447 Mn\n0.508927 0.572178 0.747447 Mn\n0.481943 0.934577 0.239673 Mn\n0.769534 0.689554 0.921242 O\n0.769534 0.310446 0.421242 O\n0.725135 0.058160 0.418495 O\n0.725135 0.941840 0.918494 O\n0.741240 0.557248 0.417580 O\n0.741240 0.442752 0.917580 O\n0.252051 0.058724 0.078135 O\n0.230817 0.192746 0.583991 O\n0.277293 0.555907 0.077209 O\n0.277293 0.444093 0.577208 O\n0.230817 0.807253 0.083992 O\n0.237688 0.690973 0.580718 O\n0.237689 0.309027 0.080718 O\n0.252051 0.941275 0.578135 O\n0.753465 0.808979 0.420302 F\n0.753464 0.191021 0.920302 F\n",
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{
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"created_at": "2022-09-04T14:37:08.414932Z",
"updated_at": "2022-09-04T14:37:08.414951Z",
"structure_string": "Si8 O16\n1.0\n5.748884 0.070715 0.000000\n-0.529226 5.724909 0.000000\n0.000000 0.000000 11.345948\nSi O\n8 16\ndirect\n0.510968 0.383115 0.871046 Si\n0.616884 0.489031 0.371046 Si\n0.989031 0.116884 0.871046 Si\n0.010968 0.883116 0.128954 Si\n0.883115 0.010967 0.371046 Si\n0.489031 0.616884 0.128954 Si\n0.116884 0.989032 0.628954 Si\n0.383115 0.510968 0.628954 Si\n0.250000 0.250000 0.637540 O\n0.749999 0.749999 0.362460 O\n0.458862 0.458863 0.250000 O\n0.000000 0.000000 0.000000 O\n0.499999 0.500000 0.000000 O\n0.041137 0.041137 0.250000 O\n0.749999 0.749999 0.137540 O\n0.499999 0.500000 0.500000 O\n0.749999 0.249999 0.373278 O\n0.958862 0.958862 0.750000 O\n0.249999 0.750000 0.626723 O\n0.250000 0.250000 0.862460 O\n0.749999 0.249999 0.873278 O\n0.541136 0.541137 0.750000 O\n0.249999 0.750000 0.126723 O\n0.000000 0.000000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:37:06.337465Z",
"structure_string": "Sm4 Be4 Ge2 O14\n1.0\n7.553194 0.000000 -0.000000\n0.000000 7.553194 0.000000\n-0.000000 0.000000 4.877827\nSm Be Ge O\n4 4 2 14\ndirect\n0.658726 0.841273 0.504173 Sm\n0.158726 0.658726 0.495827 Sm\n0.841273 0.341274 0.495827 Sm\n0.341274 0.158726 0.504173 Sm\n0.365547 0.865547 0.044144 Be\n0.865547 0.634452 0.955857 Be\n0.634452 0.134452 0.044144 Be\n0.134452 0.365547 0.955857 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.857902 0.642098 0.281821 O\n0.357902 0.857902 0.718180 O\n0.642098 0.142098 0.718180 O\n0.142098 0.357902 0.281821 O\n0.500000 0.000000 0.176662 O\n0.000000 0.500000 0.823339 O\n0.173215 0.920850 0.211280 O\n0.326785 0.420850 0.788721 O\n0.420850 0.673215 0.211280 O\n0.579149 0.326785 0.211280 O\n0.079150 0.173215 0.788721 O\n0.920850 0.826784 0.788721 O\n0.673215 0.579149 0.788721 O\n0.826784 0.079150 0.211280 O\n",
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"structure_string": "B8 Pb2 O14\n1.0\n4.270756 0.000000 0.000000\n0.000000 4.480544 0.000000\n0.000000 0.000000 10.908051\nB Pb O\n8 2 14\ndirect\n0.997887 0.176646 0.248530 B\n0.497887 0.823353 0.251470 B\n0.023735 0.674285 0.378133 B\n0.523736 0.325714 0.121867 B\n0.523736 0.325714 0.878133 B\n0.023735 0.674285 0.621867 B\n0.497887 0.823353 0.748530 B\n0.997887 0.176646 0.751470 B\n0.526048 0.198797 0.500000 Pb\n0.026047 0.801202 0.000000 Pb\n0.417141 0.235094 0.000000 O\n0.917141 0.764905 0.500000 O\n0.451269 0.639402 0.855617 O\n0.951270 0.360597 0.644383 O\n0.852130 0.871475 0.280303 O\n0.352130 0.128524 0.219697 O\n0.356287 0.730166 0.363243 O\n0.852130 0.871475 0.719697 O\n0.856288 0.269833 0.863243 O\n0.856288 0.269833 0.136756 O\n0.356287 0.730166 0.636756 O\n0.451269 0.639402 0.144383 O\n0.352130 0.128524 0.780303 O\n0.951270 0.360597 0.355617 O\n",
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{
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"created_at": "2022-09-04T14:37:16.346309Z",
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"structure_string": "Mn4 Zn6 O14\n1.0\n5.143257 0.000000 -0.000000\n0.000000 4.913722 -1.325397\n-0.000000 -0.117784 9.334493\nMn Zn O\n4 6 14\ndirect\n0.752170 0.351290 0.204095 Mn\n0.252170 0.648710 0.795905 Mn\n0.252170 0.852803 0.204094 Mn\n0.752170 0.147197 0.795905 Mn\n0.709313 0.750729 -0.000000 Zn\n0.209313 0.249270 -0.000000 Zn\n0.805825 0.563853 0.605226 Zn\n0.305825 0.436147 0.394773 Zn\n0.805825 0.958626 0.394773 Zn\n0.305825 0.041374 0.605226 Zn\n0.316103 0.633020 -0.000000 O\n0.816104 0.366980 -0.000000 O\n0.437028 0.144444 0.153404 O\n0.937029 0.855557 0.846595 O\n0.058678 0.565636 0.260946 O\n0.558678 0.434365 0.739054 O\n0.193594 0.061521 0.403463 O\n0.058678 0.304689 0.739054 O\n0.693594 0.341944 0.403463 O\n0.193594 0.658056 0.596536 O\n0.937029 0.008961 0.153404 O\n0.693594 0.938479 0.596536 O\n0.558678 0.695311 0.260945 O\n0.437028 0.991040 0.846595 O\n",
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{
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"structure_string": "Ta4 Sb4 O16\n1.0\n6.229951 0.000000 0.000000\n0.000000 6.262270 0.000000\n0.000000 0.000000 10.460218\nTa Sb O\n4 4 16\ndirect\n0.750000 0.995947 0.000000 Ta\n0.250000 0.004053 0.000000 Ta\n0.750000 0.504053 0.500000 Ta\n0.250000 0.495947 0.500000 Ta\n0.982667 0.750000 0.750000 Sb\n0.517333 0.750000 0.250000 Sb\n0.017333 0.250000 0.250000 Sb\n0.482667 0.250000 0.750000 Sb\n0.755069 0.546388 0.312073 O\n0.516617 0.292976 0.519882 O\n0.244931 0.046388 0.812073 O\n0.255069 0.453612 0.312073 O\n0.016617 0.792976 0.980118 O\n0.983382 0.207024 0.019882 O\n0.255069 0.046388 0.187927 O\n0.744930 0.953612 0.812073 O\n0.244931 0.453612 0.687927 O\n0.516617 0.207024 0.980118 O\n0.016617 0.707024 0.519882 O\n0.755069 0.953612 0.187927 O\n0.983382 0.292976 0.480118 O\n0.483383 0.707024 0.480118 O\n0.483383 0.792976 0.019882 O\n0.744930 0.546388 0.687927 O\n",
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},
{
"id": "jvasp-49192",
"created_at": "2022-09-04T14:37:05.886322Z",
"updated_at": "2022-09-04T14:37:05.886351Z",
"structure_string": "Pr4 Be4 Ge2 O14\n1.0\n7.668790 0.000000 0.000000\n-0.000000 7.668790 -0.000000\n0.000000 0.000000 4.946259\nPr Be Ge O\n4 4 2 14\ndirect\n0.659535 0.840465 0.503911 Pr\n0.159535 0.659535 0.496090 Pr\n0.840465 0.340465 0.496090 Pr\n0.340465 0.159535 0.503911 Pr\n0.366627 0.866627 0.040246 Be\n0.866627 0.633373 0.959755 Be\n0.633373 0.133373 0.040246 Be\n0.133373 0.366627 0.959755 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.858161 0.641839 0.280866 O\n0.358161 0.858161 0.719134 O\n0.641839 0.141839 0.719134 O\n0.141839 0.358161 0.280866 O\n0.500000 0.000000 0.168796 O\n0.000000 0.500000 0.831204 O\n0.174125 0.922645 0.204038 O\n0.325875 0.422645 0.795962 O\n0.422645 0.674125 0.204038 O\n0.577355 0.325875 0.204038 O\n0.077355 0.174125 0.795962 O\n0.922645 0.825875 0.795962 O\n0.674125 0.577355 0.795962 O\n0.825875 0.077355 0.204038 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-O-Pr",
"density": 5.531212406170619,
"density_atomic": 0.08250508148316604,
"volume": 290.89117383511524,
"volume_molar": 7.2991149778195545,
"formula_full": "Pr4 Be4 Ge2 O14",
"formula_reduced": "Pr2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.2610735291666666,
"spacegroup": 113
}
]
}