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{
"id": "jvasp-45596",
"created_at": "2022-09-04T14:37:28.239301Z",
"updated_at": "2022-09-04T14:37:28.239327Z",
"structure_string": "Mg2 Mn2 Ge4 O12\n1.0\n5.160758 -0.235039 0.900311\n1.045920 6.601814 0.573197\n-0.327658 -0.088912 6.700088\nMg Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.272505 0.727495 Mg\n0.250000 0.727495 0.272505 Mg\n0.750000 0.906036 0.093964 Mn\n0.250000 0.093964 0.906037 Mn\n0.787453 0.396634 0.207826 Ge\n0.712548 0.792173 0.603366 Ge\n0.212548 0.603366 0.792174 Ge\n0.287452 0.207826 0.396634 Ge\n0.638363 0.976992 0.785503 O\n0.861637 0.214498 0.023007 O\n0.611087 0.624066 0.146132 O\n0.888913 0.853868 0.375934 O\n0.388913 0.375934 0.853869 O\n0.899422 0.567553 0.709637 O\n0.100578 0.432447 0.290364 O\n0.399422 0.709636 0.567554 O\n0.138363 0.785502 0.976993 O\n0.600578 0.290363 0.432447 O\n0.111087 0.146132 0.624066 O\n0.361637 0.023007 0.214498 O\n",
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{
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"created_at": "2022-09-04T14:37:33.214813Z",
"updated_at": "2022-09-04T14:37:33.214838Z",
"structure_string": "Cs2 Na1 Y1 F6\n1.0\n5.542878 0.000000 3.200182\n1.847626 5.225876 3.200182\n0.000000 0.000000 6.400365\nCs Na Y F\n2 1 1 6\ndirect\n0.750001 0.750001 0.749998 Cs\n0.250000 0.250000 0.249999 Cs\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Y\n0.241644 0.758357 0.758355 F\n0.241644 0.758357 0.241642 F\n0.758357 0.241643 0.758356 F\n0.241643 0.241643 0.758356 F\n0.758357 0.241643 0.241642 F\n0.758357 0.758357 0.241642 F\n",
"nsites": 10,
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"elements": [
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"volume": 185.39548864470478,
"volume_molar": 11.164777288873937,
"formula_full": "Cs2 Na1 Y1 F6",
"formula_reduced": "Cs2NaYF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-49597",
"created_at": "2022-09-04T14:37:27.754009Z",
"updated_at": "2022-09-04T14:37:27.754036Z",
"structure_string": "Mn2 Zn4 Sb2 O12\n1.0\n0.000000 5.276793 -0.019788\n7.657598 0.000000 0.000000\n0.000000 -0.337399 -5.302263\nMn Zn Sb O\n2 4 2 12\ndirect\n-0.000000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.552933 0.250000 0.519220 Zn\n0.447066 0.750000 0.480780 Zn\n0.014523 0.250000 0.038474 Zn\n0.985477 0.750000 0.961526 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.319334 0.436007 0.668462 O\n0.921802 0.250000 0.399354 O\n0.680665 0.936008 0.331537 O\n0.588284 0.750000 0.870393 O\n0.810740 0.070691 0.838643 O\n0.189260 0.929309 0.161357 O\n0.810740 0.429309 0.838643 O\n0.319334 0.063993 0.668462 O\n0.411715 0.250000 0.129606 O\n0.680665 0.563993 0.331537 O\n0.189260 0.570691 0.161357 O\n0.078197 0.750000 0.600646 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 6.253289269221375,
"density_atomic": 0.09332596471779829,
"volume": 214.30263336121484,
"volume_molar": 6.452803116699538,
"formula_full": "Mn2 Zn4 Sb2 O12",
"formula_reduced": "MnZn2SbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-9791",
"created_at": "2022-09-04T14:37:17.146909Z",
"updated_at": "2022-09-04T14:37:17.146931Z",
"structure_string": "Ba2 Y1 Ru1 O6\n1.0\n5.143516 0.000000 2.969610\n1.714505 4.849354 2.969610\n0.000000 0.000000 5.939221\nBa Y Ru O\n2 1 1 6\ndirect\n0.750001 0.749999 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.500001 0.500000 0.500000 Ru\n0.265292 0.734709 0.734709 O\n0.265292 0.734709 0.265290 O\n0.734710 0.265290 0.734709 O\n0.265291 0.265290 0.734709 O\n0.734710 0.265290 0.265290 O\n0.734711 0.734709 0.265290 O\n",
"nsites": 10,
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],
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"density_atomic": 0.06750353720043324,
"volume": 148.14038515208088,
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"formula_full": "Ba2 Y1 Ru1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-21961",
"created_at": "2022-09-04T14:37:32.366706Z",
"updated_at": "2022-09-04T14:37:32.366731Z",
"structure_string": "Rb2 Na1 Y1 F6\n1.0\n5.431934 -0.000000 3.136129\n1.810645 5.121277 3.136129\n-0.000000 -0.000000 6.272257\nRb Na Y F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Y\n0.244780 0.755220 0.755220 F\n0.244780 0.755220 0.244781 F\n0.755218 0.244781 0.755220 F\n0.244780 0.244781 0.755220 F\n0.755218 0.244781 0.244781 F\n0.755218 0.755220 0.244782 F\n",
"nsites": 10,
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"density_atomic": 0.0573117149392392,
"volume": 174.48439661248685,
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{
"id": "jvasp-29572",
"created_at": "2022-09-04T14:37:31.935975Z",
"updated_at": "2022-09-04T14:37:31.935999Z",
"structure_string": "Ag2 Bi2 P4 Se12\n1.0\n6.522120 -0.002664 12.260264\n3.056082 5.761807 12.260264\n-0.004433 -0.002665 13.887120\nAg Bi P Se\n2 2 4 12\ndirect\n0.595742 0.595743 0.595742 Ag\n0.404258 0.404258 0.404257 Ag\n0.088154 0.088154 0.088154 Bi\n0.911846 0.911847 0.911846 Bi\n0.722044 0.722045 0.722044 P\n0.779575 0.779575 0.779575 P\n0.220425 0.220425 0.220425 P\n0.277956 0.277956 0.277955 P\n0.497826 0.867651 0.250984 Se\n0.272885 0.993769 0.620576 Se\n0.502174 0.132349 0.749015 Se\n0.620576 0.272885 0.993769 Se\n0.006231 0.379424 0.727115 Se\n0.727115 0.006231 0.379424 Se\n0.379424 0.727116 0.006231 Se\n0.993769 0.620577 0.272884 Se\n0.867651 0.250985 0.497826 Se\n0.749015 0.502174 0.132349 Se\n0.132349 0.749016 0.502173 Se\n0.250985 0.497826 0.867651 Se\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ag-Bi-P-Se",
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"density_atomic": 0.03828436872400579,
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{
"id": "jvasp-45598",
"created_at": "2022-09-04T14:37:28.408443Z",
"updated_at": "2022-09-04T14:37:28.408462Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386762 -0.116983 1.079899\n1.227478 6.737217 0.816889\n-0.135078 0.100172 6.894622\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307632 0.692368 Ca\n0.250000 0.692368 0.307632 Ca\n0.750000 0.907962 0.092039 Mn\n0.250000 0.092039 0.907961 Mn\n0.768720 0.384694 0.185817 Ge\n0.731280 0.814183 0.615306 Ge\n0.231280 0.615306 0.814183 Ge\n0.268720 0.185817 0.384694 Ge\n0.637927 0.984555 0.792997 O\n0.862073 0.207004 0.015446 O\n0.644829 0.626614 0.107051 O\n0.855171 0.892950 0.373387 O\n0.355171 0.373387 0.892949 O\n0.977280 0.605895 0.677352 O\n0.022719 0.394106 0.322648 O\n0.477280 0.677353 0.605894 O\n0.137927 0.792997 0.984554 O\n0.522719 0.322648 0.394106 O\n0.144829 0.107051 0.626613 O\n0.362073 0.015446 0.207003 O\n",
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],
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"formula_full": "Ca2 Mn2 Ge4 O12",
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{
"id": "jvasp-21944",
"created_at": "2022-09-04T14:37:30.412619Z",
"updated_at": "2022-09-04T14:37:30.412641Z",
"structure_string": "Rb2 Na1 Er1 F6\n1.0\n5.404798 -0.000000 3.120462\n1.801599 5.095693 3.120462\n-0.000000 0.000000 6.240924\nRb Na Er F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750000 0.749999 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.499999 Er\n0.256580 0.743420 0.743420 F\n0.256580 0.743420 0.256579 F\n0.743421 0.256580 0.743419 F\n0.256580 0.256580 0.743420 F\n0.743421 0.256580 0.256579 F\n0.743421 0.743420 0.256579 F\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Na1 Er1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-49606",
"created_at": "2022-09-04T14:37:27.837916Z",
"updated_at": "2022-09-04T14:37:27.837941Z",
"structure_string": "V2 Zn4 Sb2 O12\n1.0\n0.000000 5.251348 -0.010929\n7.720697 0.000000 0.000000\n0.000000 -0.077599 -5.284196\nV Zn Sb O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.489434 0.750000 0.450070 Zn\n0.510566 0.250000 0.549931 Zn\n0.975391 0.750000 0.982794 Zn\n0.024609 0.250000 0.017207 Zn\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.327298 0.566321 0.676640 O\n0.607378 0.750000 0.075599 O\n0.672702 0.066320 0.323361 O\n0.129491 0.250000 0.418756 O\n0.170828 0.932350 0.178370 O\n0.829172 0.067651 0.821631 O\n0.170828 0.567651 0.178370 O\n0.327298 0.933680 0.676640 O\n0.870509 0.750000 0.581245 O\n0.672702 0.433680 0.323361 O\n0.829172 0.432350 0.821631 O\n0.392622 0.250000 0.924402 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "V2 Zn4 Sb2 O12",
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{
"id": "jvasp-21737",
"created_at": "2022-09-04T14:37:33.190901Z",
"updated_at": "2022-09-04T14:37:33.190914Z",
"structure_string": "Na2 Nd4 Ir2 O12\n1.0\n0.000000 5.520517 0.000769\n5.988223 0.000000 0.000000\n0.000000 -5.383135 -7.955604\nNa Nd Ir O\n2 4 2 12\ndirect\n-0.000001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.775204 0.076055 0.252592 Nd\n0.224796 0.576055 0.247408 Nd\n0.775203 0.423944 0.752591 Nd\n0.224795 0.923944 0.747408 Nd\n0.500000 0.500000 -0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.149670 0.824626 0.447542 O\n0.850330 0.324627 0.052458 O\n0.615217 0.453730 0.234497 O\n0.384783 0.953730 0.265503 O\n0.384782 0.546269 0.765503 O\n0.270812 0.215672 0.934423 O\n0.729187 0.784327 0.065577 O\n0.270813 0.284327 0.434423 O\n0.149669 0.675373 0.947542 O\n0.729186 0.715672 0.565576 O\n0.615216 0.046270 0.734496 O\n0.850329 0.175373 0.552457 O\n",
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],
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"volume": 262.9722591131323,
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"formula_full": "Na2 Nd4 Ir2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-58380",
"created_at": "2022-09-04T14:37:29.256038Z",
"updated_at": "2022-09-04T14:37:29.256068Z",
"structure_string": "Sr2 Y1 Re1 O6\n1.0\n5.091199 -0.000000 2.939405\n1.697067 4.800029 2.939405\n0.000000 0.000000 5.878811\nSr Y Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.249999 Sr\n0.750001 0.750000 0.749998 Sr\n0.500000 0.500000 0.499999 Y\n0.000000 0.000000 0.000000 Re\n0.236318 0.763683 0.763682 O\n0.236318 0.763683 0.236316 O\n0.763683 0.236317 0.763682 O\n0.236317 0.236317 0.763682 O\n0.763683 0.236317 0.236316 O\n0.763684 0.763683 0.236315 O\n",
"nsites": 10,
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],
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"density_atomic": 0.0696059824989537,
"volume": 143.66581206077103,
"volume_molar": 8.651757426296689,
"formula_full": "Sr2 Y1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-107599",
"created_at": "2022-09-04T14:37:17.123148Z",
"updated_at": "2022-09-04T14:37:17.123168Z",
"structure_string": "K2 Na1 Ce1 Br6\n1.0\n6.961525 -0.000000 4.019238\n2.320508 6.563388 4.019238\n-0.000000 -0.000000 8.038476\nK Na Ce Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747482 0.252517 0.252518 Br\n0.252517 0.252517 0.747483 Br\n0.252517 0.747483 0.747483 Br\n0.252517 0.747483 0.252517 Br\n0.747482 0.252517 0.747484 Br\n0.747483 0.747483 0.252518 Br\n",
"nsites": 10,
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],
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}
]
}