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{
"id": "jvasp-111504",
"created_at": "2022-09-04T14:38:40.618466Z",
"updated_at": "2022-09-04T14:38:40.618490Z",
"structure_string": "Na2 Cr3 Se6\n1.0\n6.256717 0.000655 0.902224\n-3.323953 5.300740 0.902224\n0.014340 0.025922 7.280618\nNa Cr Se\n2 3 6\ndirect\n0.166661 0.833339 0.500000 Na\n0.833340 0.166659 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.333135 0.666865 -0.000001 Cr\n0.666865 0.333134 -0.000000 Cr\n0.931234 0.599319 0.202040 Se\n0.267185 0.267184 0.203095 Se\n0.599320 0.931233 0.202040 Se\n0.732815 0.732814 0.796905 Se\n0.068767 0.400680 0.797960 Se\n0.400680 0.068766 0.797960 Se\n",
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{
"id": "jvasp-114315",
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"structure_string": "In2 S2\n1.0\n5.900958 0.672005 -1.715136\n-1.083342 -4.283418 -0.035570\n-0.900531 -4.293225 -4.033791\nIn S\n2 2\ndirect\n-0.121883 -0.220766 0.127555 In\n0.345628 -0.022198 0.892329 In\n0.424048 0.185351 0.353231 S\n0.799706 0.571698 0.666658 S\n",
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{
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"updated_at": "2022-09-04T14:38:40.658435Z",
"structure_string": "Sr1 Ge1 P2 O8\n1.0\n4.689116 -0.039627 0.285107\n1.905995 4.284456 0.285107\n0.029757 0.019153 7.371749\nSr Ge P O\n1 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ge\n0.369469 0.369468 0.791569 P\n0.630532 0.630532 0.208432 P\n0.234823 0.234822 0.953920 O\n0.765177 0.765177 0.046081 O\n0.308911 0.308910 0.601281 O\n0.691089 0.691089 0.398720 O\n0.236507 0.731365 0.810319 O\n0.731367 0.236506 0.810319 O\n0.763494 0.268634 0.189682 O\n0.268634 0.763493 0.189682 O\n",
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"elements": [
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"chemical_system": "Ge-O-P-Sr",
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"density_atomic": 0.08075064273500282,
"volume": 148.60562830911542,
"volume_molar": 7.457700095047782,
"formula_full": "Sr1 Ge1 P2 O8",
"formula_reduced": "SrGe(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 12
},
{
"id": "jvasp-112380",
"created_at": "2022-09-04T14:38:40.668696Z",
"updated_at": "2022-09-04T14:38:40.668725Z",
"structure_string": "Ba2 Ti4 O13\n1.0\n7.342580 -0.027637 1.131887\n6.316567 3.743692 1.131887\n0.034564 0.009403 9.714784\nBa Ti O\n2 4 13\ndirect\n0.424746 0.424744 0.759678 Ba\n0.575255 0.575254 0.240322 Ba\n0.131852 0.131851 0.884690 Ti\n0.868149 0.868147 0.115310 Ti\n0.169142 0.169141 0.575128 Ti\n0.830860 0.830857 0.424872 Ti\n0.306093 0.306091 0.447632 O\n0.761601 0.761599 0.253432 O\n0.238401 0.238399 0.746568 O\n0.936572 0.936569 0.284218 O\n0.063430 0.063429 0.715782 O\n0.621039 0.621036 0.892632 O\n0.160395 0.160395 0.065534 O\n0.693909 0.693907 0.552368 O\n0.378963 0.378962 0.107368 O\n0.889357 0.889354 0.577956 O\n0.110645 0.110644 0.422045 O\n0.839606 0.839603 0.934467 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 19,
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"elements": [
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"density": 4.167805301062053,
"density_atomic": 0.07074218191026506,
"volume": 268.58091575548366,
"volume_molar": 8.51280042173276,
"formula_full": "Ba2 Ti4 O13",
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"spacegroup": 12
},
{
"id": "jvasp-111660",
"created_at": "2022-09-04T14:38:40.699495Z",
"updated_at": "2022-09-04T14:38:40.699517Z",
"structure_string": "Er2 Zr2 O7\n1.0\n5.785667 0.052523 0.603818\n-1.795380 5.500301 0.603818\n-0.017291 -0.024062 5.566454\nEr Zr O\n2 2 7\ndirect\n0.691214 0.308786 0.500000 Er\n0.308786 0.691214 0.500000 Er\n0.742005 0.742004 0.902378 Zr\n0.257995 0.257995 0.097622 Zr\n0.000000 0.000000 0.000000 O\n0.943566 0.588722 0.702071 O\n0.557331 0.557330 0.235454 O\n0.588723 0.943565 0.702071 O\n0.411278 0.056435 0.297929 O\n0.442670 0.442669 0.764546 O\n0.056435 0.411277 0.297929 O\n",
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"elements": [
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"density": 5.873023648225675,
"density_atomic": 0.06185589112011388,
"volume": 177.83269791780745,
"volume_molar": 9.735759441741775,
"formula_full": "Er2 Zr2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
},
{
"id": "jvasp-116336",
"created_at": "2022-09-04T14:38:40.886507Z",
"updated_at": "2022-09-04T14:38:40.886535Z",
"structure_string": "Mn1 F1\n1.0\n2.724284 -0.184106 -0.487046\n-1.524737 -2.286519 -0.056971\n1.088181 -1.473246 -4.220012\nMn F\n1 1\ndirect\n0.145274 0.820509 0.064209 Mn\n0.645420 0.320644 0.564193 F\n",
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"elements": [
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],
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"density": 4.921119177946927,
"density_atomic": 0.08016525845658175,
"volume": 24.948463193481984,
"volume_molar": 7.512157854841381,
"formula_full": "Mn1 F1",
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"spacegroup": 12
},
{
"id": "jvasp-112401",
"created_at": "2022-09-04T14:38:40.931870Z",
"updated_at": "2022-09-04T14:38:40.931901Z",
"structure_string": "Li2 Mn6 O8\n1.0\n4.924467 -0.087375 -1.519667\n-0.258554 6.185158 -0.188216\n0.066018 -0.087363 5.153215\nLi Mn O\n2 6 8\ndirect\n0.500038 0.249925 0.000038 Li\n0.500040 0.749927 0.000039 Li\n0.000003 0.750011 0.500003 Mn\n-0.000004 0.500007 -0.000009 Mn\n0.499993 0.500008 0.499999 Mn\n0.000005 0.250014 0.500003 Mn\n-0.000005 0.000008 -0.000007 Mn\n0.499996 0.000011 0.499998 Mn\n0.754461 0.016748 0.254464 O\n0.754472 0.516757 0.254474 O\n0.245521 0.483296 0.745517 O\n0.245514 0.983289 0.745512 O\n0.753869 0.250000 0.746120 O\n0.753875 0.749997 0.746112 O\n0.246120 0.250008 0.253867 O\n0.246114 0.750004 0.253870 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.975881925221648,
"density_atomic": 0.1016843732283487,
"volume": 157.34964470960955,
"volume_molar": 5.922385681107864,
"formula_full": "Li2 Mn6 O8",
"formula_reduced": "LiMn3O4",
"formula_anonymous": "AB3C4",
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"spacegroup": 12
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{
"id": "jvasp-115940",
"created_at": "2022-09-04T14:38:41.227179Z",
"updated_at": "2022-09-04T14:38:41.227201Z",
"structure_string": "Cr1 H2 O2\n1.0\n2.774159 -1.712874 0.073837\n2.774159 1.712874 0.073837\n-0.113043 0.000000 4.589364\nCr H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.322847 0.322847 0.566399 H\n0.677154 0.677154 0.433600 H\n0.328776 0.328776 0.780294 O\n0.671225 0.671225 0.219706 O\n",
"nsites": 5,
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"volume": 43.64393428717572,
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},
{
"id": "jvasp-111794",
"created_at": "2022-09-04T14:38:40.943989Z",
"updated_at": "2022-09-04T14:38:40.944020Z",
"structure_string": "Nd2 Co19 Si3\n1.0\n6.882893 0.014014 3.119681\n-0.046711 6.882748 3.119681\n0.002742 0.002766 6.305000\nNd Co Si\n2 19 3\ndirect\n0.747289 0.747289 0.126704 Nd\n0.252711 0.252712 0.873296 Nd\n0.500000 0.500000 -0.000000 Co\n0.921485 0.330898 0.308859 Co\n0.330898 0.921486 0.308859 Co\n0.418422 0.669185 0.641841 Co\n0.669185 0.418423 0.641841 Co\n0.167745 0.581115 0.061052 Co\n0.581115 0.167744 0.061052 Co\n0.832071 0.079950 0.228762 Co\n0.079950 0.832072 0.228762 Co\n0.078514 0.669102 0.691141 Co\n0.669101 0.078514 0.691141 Co\n0.581577 0.330815 0.358159 Co\n0.330815 0.581578 0.358158 Co\n0.832255 0.418885 0.938948 Co\n0.418884 0.832256 0.938948 Co\n0.167929 0.920050 0.771237 Co\n0.920049 0.167929 0.771238 Co\n0.746597 0.746597 0.626461 Co\n0.253403 0.253403 0.373539 Co\n-0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n-0.000000 0.000000 0.500000 Si\n",
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"elements": [
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{
"id": "jvasp-116178",
"created_at": "2022-09-04T14:38:41.071391Z",
"updated_at": "2022-09-04T14:38:41.071424Z",
"structure_string": "I2 N2\n1.0\n5.916454 0.283767 -0.763182\n-0.854206 -7.629946 -0.156155\n-1.782966 1.242394 -2.087746\nI N\n2 2\ndirect\n0.031362 0.020769 -0.107705 I\n0.334637 0.624042 0.724490 I\n0.723633 0.405485 0.423539 N\n0.642529 0.239412 0.193578 N\n",
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"spacegroup": 12
},
{
"id": "jvasp-112575",
"created_at": "2022-09-04T14:38:41.046350Z",
"updated_at": "2022-09-04T14:38:41.046381Z",
"structure_string": "Sm4 Ta4 O18\n1.0\n3.867809 -0.000000 0.000000\n-0.000000 6.158343 2.531665\n0.000000 -0.048455 15.331171\nSm Ta O\n4 4 18\ndirect\n0.999947 0.690983 0.304651 Sm\n0.000053 0.309017 0.695349 Sm\n0.499947 0.309017 0.195350 Sm\n0.500053 0.690983 0.804651 Sm\n0.999960 0.692787 0.040615 Ta\n0.000040 0.307214 0.959385 Ta\n0.499960 0.307213 0.459385 Ta\n0.500040 0.692787 0.540615 Ta\n0.000037 0.419975 0.821230 O\n0.999963 0.580026 0.178770 O\n0.000020 0.650974 0.550202 O\n0.999980 0.349027 0.449798 O\n0.500021 0.349027 0.949798 O\n0.499980 0.650973 0.050202 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.499891 0.935654 0.218501 O\n0.999891 0.064346 0.281500 O\n0.500109 0.064346 0.781500 O\n0.499963 0.419974 0.321230 O\n0.500014 0.338184 0.582982 O\n0.499986 0.661817 0.417019 O\n0.000014 0.661817 0.917019 O\n0.999986 0.338183 0.082982 O\n0.000109 0.935654 0.718501 O\n0.500037 0.580026 0.678770 O\n",
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{
"id": "jvasp-116504",
"created_at": "2022-09-04T14:38:41.062763Z",
"updated_at": "2022-09-04T14:38:41.062789Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.426132 -0.007126 1.313416\n6.884669 2.783672 1.313416\n0.035314 0.006852 9.521670\nLi Mn Co O\n7 2 3 12\ndirect\n0.918294 0.918290 0.749986 Li\n0.081708 0.081707 0.250015 Li\n0.249641 0.249640 0.743914 Li\n0.575709 0.575706 0.757293 Li\n0.750361 0.750357 0.256087 Li\n0.424293 0.424291 0.242708 Li\n0.000000 0.000000 0.000000 Li\n0.339304 0.339302 0.996420 Mn\n0.660698 0.660695 0.003581 Mn\n0.833451 0.833447 0.498484 Co\n0.166551 0.166550 0.501517 Co\n0.500001 0.499999 0.500000 Co\n0.869531 0.869527 0.114316 O\n0.790574 0.790570 0.888893 O\n0.957086 0.957082 0.391031 O\n0.130471 0.130470 0.885685 O\n0.448626 0.448623 0.879575 O\n0.623933 0.623931 0.393992 O\n0.289741 0.289739 0.391284 O\n0.042916 0.042915 0.608970 O\n0.209428 0.209427 0.111108 O\n0.376069 0.376067 0.606009 O\n0.710261 0.710258 0.608717 O\n0.551376 0.551374 0.120425 O\n",
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],
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"density": 4.440609893551054,
"density_atomic": 0.12172608892546986,
"volume": 197.16397866602497,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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}
]
}