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{
"id": "jvasp-98090",
"created_at": "2022-09-04T14:35:45.029467Z",
"updated_at": "2022-09-04T14:35:45.029491Z",
"structure_string": "K8 Mn4 P8 O28\n1.0\n5.510790 0.000000 0.000000\n0.000000 9.296747 -2.355718\n0.000000 0.016487 12.576410\nK Mn P O\n8 4 8 28\ndirect\n0.739058 0.371039 0.854266 K\n0.760942 0.871039 0.354266 K\n0.279196 0.358335 0.320522 K\n0.260942 0.628961 0.145734 K\n0.720804 0.641665 0.679478 K\n0.239058 0.128961 0.645734 K\n0.220804 0.858336 0.820522 K\n0.779196 0.141665 0.179478 K\n0.759990 0.747942 0.981749 Mn\n0.259990 0.752059 0.518251 Mn\n0.740010 0.247941 0.481749 Mn\n0.240010 0.252059 0.018251 Mn\n0.254478 0.033776 0.362843 P\n0.282324 0.943629 0.119522 P\n0.717676 0.056372 0.880477 P\n0.217676 0.443629 0.619523 P\n0.782324 0.556372 0.380477 P\n0.754478 0.466224 0.137157 P\n0.745522 0.966225 0.637157 P\n0.245522 0.533776 0.862843 P\n0.694459 0.575666 0.258593 O\n0.194459 0.924335 0.241407 O\n0.736209 0.070575 0.563136 O\n0.462424 0.635826 0.883036 O\n0.236209 0.429426 0.936864 O\n0.263791 0.929426 0.436864 O\n0.305541 0.424335 0.741407 O\n0.401644 0.351207 0.543347 O\n0.540351 0.880897 0.107304 O\n0.598356 0.648794 0.456652 O\n0.459648 0.119104 0.892696 O\n0.003229 0.607334 0.852865 O\n0.772288 0.395469 0.374192 O\n0.959648 0.380897 0.607304 O\n0.227712 0.604531 0.625808 O\n0.098356 0.851207 0.043347 O\n0.805541 0.075666 0.758593 O\n-0.003229 0.392667 0.147135 O\n0.727712 0.895470 0.874192 O\n0.763791 0.570575 0.063136 O\n0.272288 0.104531 0.125808 O\n0.040351 0.619104 0.392696 O\n0.537576 0.364174 0.116964 O\n0.037576 0.135826 0.383036 O\n0.503229 0.892667 0.647135 O\n0.962424 0.864175 0.616964 O\n0.496771 0.107333 0.352865 O\n0.901644 0.148794 0.956653 O\n",
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{
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{
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"structure_string": "Na4 V4 Zn2 O14\n1.0\n8.330574 0.000000 -0.000000\n-0.000000 8.330574 -0.000000\n0.000000 -0.000000 5.072141\nNa V Zn O\n4 4 2 14\ndirect\n0.162859 0.337141 0.491137 Na\n0.337141 0.837141 0.508863 Na\n0.662859 0.162859 0.508863 Na\n0.837141 0.662859 0.491137 Na\n0.145148 0.645148 0.920544 V\n0.645148 0.854851 0.079455 V\n0.354852 0.145148 0.079455 V\n0.854851 0.354852 0.920544 V\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.353120 0.146880 0.750181 O\n0.904425 0.170320 0.789135 O\n0.670320 0.404425 0.789135 O\n0.595575 0.670320 0.210865 O\n0.500000 0.000000 0.204995 O\n0.853120 0.353120 0.249819 O\n0.000000 0.500000 0.795005 O\n0.146880 0.646879 0.249819 O\n0.404425 0.329680 0.210865 O\n0.829680 0.904425 0.210865 O\n0.329680 0.595575 0.789135 O\n0.646879 0.853120 0.750181 O\n0.170320 0.095575 0.210865 O\n0.095575 0.829680 0.789135 O\n",
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{
"id": "jvasp-55270",
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"updated_at": "2022-09-04T14:38:18.985512Z",
"structure_string": "Ca4 Zn2 Ge4 O14\n1.0\n8.015407 0.000000 0.000000\n0.000000 8.015407 -0.000000\n0.000000 0.000000 5.197548\nCa Zn Ge O\n4 2 4 14\ndirect\n0.334407 0.834407 0.507765 Ca\n0.165593 0.334407 0.492235 Ca\n0.834407 0.665593 0.492235 Ca\n0.665593 0.165593 0.507765 Ca\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.145588 0.645589 0.943989 Ge\n0.354412 0.145588 0.056011 Ge\n0.645589 0.854412 0.056011 Ge\n0.854412 0.354412 0.943989 Ge\n0.000000 0.500000 0.795398 O\n0.500000 0.000000 0.204603 O\n0.639294 0.860706 0.720596 O\n0.860706 0.360706 0.279404 O\n0.086353 0.827605 0.771325 O\n0.172395 0.086353 0.228675 O\n0.327605 0.586353 0.771325 O\n0.913648 0.172395 0.771325 O\n0.586353 0.672396 0.228675 O\n0.413647 0.327605 0.228675 O\n0.139294 0.639294 0.279404 O\n0.672396 0.413647 0.771325 O\n0.827605 0.913648 0.228675 O\n0.360706 0.139294 0.720596 O\n",
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{
"id": "jvasp-26788",
"created_at": "2022-09-04T14:38:30.447805Z",
"updated_at": "2022-09-04T14:38:30.447836Z",
"structure_string": "Sr2 Ga4 B4 O14\n1.0\n5.730987 0.000000 0.000000\n0.000000 6.860283 -2.356851\n0.000000 -0.003502 7.253841\nSr Ga B O\n2 4 4 14\ndirect\n0.250000 0.816383 0.816383 Sr\n0.750000 0.183617 0.183617 Sr\n0.750000 0.123420 0.705510 Ga\n0.250000 0.294490 0.876580 Ga\n0.750000 0.705510 0.123420 Ga\n0.250000 0.876580 0.294490 Ga\n0.250000 0.296054 0.513952 B\n0.250000 0.513952 0.296054 B\n0.750000 0.486048 0.703946 B\n0.750000 0.703946 0.486048 B\n0.500000 0.128424 0.871576 O\n0.750000 0.494857 0.893761 O\n0.750000 0.563645 0.304404 O\n0.250000 0.695596 0.436354 O\n0.750000 0.893761 0.494857 O\n0.250000 0.106239 0.505143 O\n0.000000 0.128424 0.871576 O\n0.000000 0.871576 0.128423 O\n0.750000 0.661213 0.661213 O\n0.750000 0.304404 0.563645 O\n0.500000 0.871576 0.128423 O\n0.250000 0.338787 0.338787 O\n0.250000 0.505143 0.106239 O\n0.250000 0.436355 0.695596 O\n",
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{
"id": "jvasp-26762",
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"structure_string": "Na4 P4 Pb2 O14\n1.0\n5.518527 -0.037081 0.038553\n-2.246913 6.583789 -0.001542\n-1.049652 -3.124411 8.826472\nNa P Pb O\n4 4 2 14\ndirect\n0.352517 0.625554 0.770747 Na\n0.083342 0.281106 0.998830 Na\n0.916660 0.718894 0.001170 Na\n0.647484 0.374446 0.229253 Na\n0.479859 0.859460 0.155529 P\n0.746465 0.359024 0.637249 P\n0.253537 0.640976 0.362750 P\n0.520142 0.140540 0.844471 P\n0.866210 0.870986 0.626825 Pb\n0.133791 0.129014 0.373175 Pb\n0.768423 0.970797 0.153375 O\n0.984059 0.300924 0.673961 O\n0.669496 0.348175 0.976067 O\n0.498100 0.800834 0.313694 O\n0.330506 0.651825 0.023933 O\n0.785460 0.589496 0.737534 O\n0.501901 0.199166 0.686306 O\n0.330729 0.014337 0.172964 O\n0.231578 0.029203 0.846624 O\n0.015943 0.699076 0.326039 O\n0.214541 0.410504 0.262465 O\n0.349946 0.682324 0.529801 O\n0.650055 0.317676 0.470199 O\n0.669273 0.985663 0.827035 O\n",
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{
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"created_at": "2022-09-04T14:38:13.796451Z",
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"structure_string": "Ba2 Tl1 Ni2 O7\n1.0\n0.000000 3.645629 -0.000484\n3.645637 0.000000 0.000000\n0.000000 -0.001569 -13.242121\nBa Tl Ni O\n2 1 2 7\ndirect\n0.000002 0.000000 0.283577 Ba\n-0.000015 0.000000 0.716426 Ba\n0.499985 0.500000 0.500004 Tl\n0.500012 0.500000 0.094501 Ni\n0.500026 0.500000 0.905507 Ni\n-0.000002 0.000000 0.500002 O\n0.500010 0.000000 0.119527 O\n0.000014 0.500000 0.119506 O\n0.499968 0.000000 0.880499 O\n0.000009 0.500000 0.880478 O\n0.500001 0.500000 0.341691 O\n0.499985 0.500000 0.658315 O\n",
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{
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"created_at": "2022-09-04T14:36:11.799418Z",
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"structure_string": "Sr1 Al2 B2 O7\n1.0\n8.202026 -2.467470 0.008796\n8.202085 2.467669 0.008821\n7.455476 0.000112 4.216995\nSr Al B O\n1 2 2 7\ndirect\n0.000082 0.000070 0.000031 Sr\n0.569949 0.569957 0.569939 Al\n0.430214 0.430170 0.430141 Al\n0.734677 0.734604 0.734595 B\n0.265509 0.265497 0.265487 B\n0.500035 0.500114 0.500037 O\n0.964631 0.514002 0.325134 O\n0.325168 0.964618 0.513998 O\n0.514017 0.325142 0.964600 O\n0.035550 0.674935 0.486084 O\n0.675029 0.486099 0.035484 O\n0.486174 0.035488 0.674948 O\n",
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{
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"created_at": "2022-09-04T14:36:15.010579Z",
"updated_at": "2022-09-04T14:36:15.010614Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.734508 0.000000 0.000000\n0.000000 8.243789 -3.863289\n0.000000 -0.049310 9.335910\nCa Mg Si O\n8 4 8 28\ndirect\n0.441402 0.715584 0.800044 Ca\n0.283248 0.454426 0.025557 Ca\n0.216752 0.954426 0.525557 Ca\n0.941402 0.784416 0.699956 Ca\n0.558598 0.284416 0.199956 Ca\n0.058598 0.215584 0.300044 Ca\n0.783249 0.045574 0.474443 Ca\n0.716752 0.545574 0.974442 Ca\n0.102959 0.824730 0.110799 Mg\n0.397041 0.324729 0.610799 Mg\n0.897041 0.175271 0.889201 Mg\n0.602959 0.675271 0.389201 Mg\n0.456728 0.875464 0.211975 Si\n0.769643 0.968263 0.081380 Si\n0.956728 0.624536 0.288025 Si\n0.230358 0.031737 0.918620 Si\n0.269643 0.531738 0.418620 Si\n0.043272 0.375464 0.711975 Si\n0.730358 0.468263 0.581380 Si\n0.543272 0.124536 0.788025 Si\n0.060560 0.632800 0.140035 O\n0.728122 0.296564 0.423796 O\n0.053200 0.198677 0.555734 O\n0.228122 0.203436 0.076204 O\n0.732466 0.042571 0.724583 O\n0.068111 0.497024 0.342017 O\n0.318040 0.363378 0.432438 O\n0.767534 0.542571 0.224583 O\n0.560560 0.867200 0.359965 O\n0.181960 0.863379 0.932438 O\n0.818040 0.136622 0.067562 O\n0.771879 0.796564 0.923796 O\n0.232466 0.457429 0.775417 O\n0.568111 0.002976 0.157983 O\n0.446800 0.698677 0.055734 O\n0.402896 0.535642 0.283270 O\n0.681960 0.636622 0.567562 O\n0.553200 0.301323 0.944266 O\n0.902896 0.964358 0.216730 O\n0.939441 0.367200 0.859965 O\n0.946800 0.801323 0.444266 O\n0.431889 -0.002976 0.842017 O\n0.271879 0.703436 0.576204 O\n0.931889 0.502976 0.657983 O\n0.439441 0.132800 0.640035 O\n0.267534 0.957429 0.275417 O\n0.097104 0.035642 0.783270 O\n0.597104 0.464358 0.716730 O\n",
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{
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"created_at": "2022-09-04T14:36:52.916616Z",
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"structure_string": "K2 Sr1 Ta2 O7\n1.0\n3.941053 0.000000 -0.709285\n-0.127653 3.938985 -0.709285\n-0.003095 -0.003197 11.286441\nK Sr Ta O\n2 1 2 7\ndirect\n0.806476 0.806473 0.612949 K\n0.193526 0.193525 0.387051 K\n0.000000 0.000000 0.000000 Sr\n0.596883 0.596882 0.193766 Ta\n0.403118 0.403116 0.806234 Ta\n0.500000 0.499999 0.000000 O\n0.317368 0.317366 0.634734 O\n0.682633 0.682632 0.365267 O\n0.412151 0.912148 0.824298 O\n0.912150 0.412148 0.824298 O\n0.087851 0.587850 0.175703 O\n0.587850 0.087850 0.175703 O\n",
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{
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"created_at": "2022-09-04T14:36:53.193726Z",
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"structure_string": "Ba2 Tl1 Fe2 O7\n1.0\n3.666992 0.000000 -0.000000\n0.000000 3.666992 -0.000000\n-0.000000 0.000000 13.202572\nBa Tl Fe O\n2 1 2 7\ndirect\n0.000000 0.000000 0.713725 Ba\n0.000000 0.000000 0.286273 Ba\n0.500000 0.500000 0.500002 Tl\n0.500000 0.500000 0.900595 Fe\n0.500000 0.500000 0.099401 Fe\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.880816 O\n0.000000 0.500000 0.880816 O\n0.500000 0.000000 0.119180 O\n0.000000 0.500000 0.119180 O\n0.500000 0.500000 0.660056 O\n0.500000 0.500000 0.339942 O\n",
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"O"
],
"chemical_system": "Ba-Fe-O-Tl",
"density": 6.572867201218694,
"density_atomic": 0.06759316407194553,
"volume": 177.53274557804858,
"volume_molar": 8.909393194835634,
"formula_full": "Ba2 Tl1 Fe2 O7",
"formula_reduced": "Ba2TlFe2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.1599875033333333,
"spacegroup": 123
},
{
"id": "jvasp-117145",
"created_at": "2022-09-04T14:38:50.911551Z",
"updated_at": "2022-09-04T14:38:50.911580Z",
"structure_string": "K4 Cu2 P4 O14\n1.0\n8.130161 -0.000000 0.000000\n0.000000 8.130161 0.000000\n-0.000000 -0.000000 5.402458\nK Cu P O\n4 2 4 14\ndirect\n0.333986 0.833986 0.492932 K\n0.166014 0.333986 0.507069 K\n0.666014 0.166014 0.492932 K\n0.833986 0.666014 0.507069 K\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.366205 0.133795 0.980640 P\n0.133795 0.633795 0.019360 P\n0.633795 0.866205 0.980640 P\n0.866205 0.366205 0.019360 P\n0.133635 0.633635 0.741391 O\n0.366365 0.133635 0.258610 O\n0.204856 0.078019 0.855045 O\n0.295144 0.578019 0.144956 O\n0.795144 0.921980 0.855045 O\n0.704856 0.421981 0.144956 O\n-0.000000 0.500000 0.125327 O\n0.421981 0.295144 0.855045 O\n0.921980 0.204856 0.144956 O\n0.578019 0.704856 0.855045 O\n0.633635 0.866365 0.258610 O\n0.500000 0.000000 0.874673 O\n0.078019 0.795144 0.144956 O\n0.866365 0.366365 0.741391 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-K-O-P",
"density": 2.9359227196226536,
"density_atomic": 0.06720808958524101,
"volume": 357.099869198937,
"volume_molar": 8.96044032372328,
"formula_full": "K4 Cu2 P4 O14",
"formula_reduced": "K2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.912695995833333,
"spacegroup": 113
}
]
}