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"structure_string": "Ba2 Y1 Zn1\n1.0\n0.000000 4.229137 4.229137\n4.229137 0.000000 4.229137\n4.229137 4.229137 -0.000000\nBa Y Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Zn\n",
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{
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{
"id": "jvasp-69197",
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"structure_string": "Ba2 Y1 Zr1\n1.0\n-0.000000 4.213238 4.213238\n4.213238 0.000000 4.213238\n4.213238 4.213238 0.000000\nBa Y Zr\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Zr\n",
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{
"id": "jvasp-19887",
"created_at": "2022-09-04T14:36:15.939318Z",
"updated_at": "2022-09-04T14:36:15.939335Z",
"structure_string": "Ba1 Zn1\n1.0\n4.079626 -0.000000 0.000000\n0.000000 4.079626 0.000000\n-0.000000 -0.000000 4.079626\nBa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.500001 0.500001 Zn\n",
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"elements": [
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"density": 4.958141515080738,
"density_atomic": 0.029455672522032968,
"volume": 67.89863645122995,
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"formula_full": "Ba1 Zn1",
"formula_reduced": "BaZn",
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"spacegroup": 221
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{
"id": "jvasp-18630",
"created_at": "2022-09-04T14:36:40.158489Z",
"updated_at": "2022-09-04T14:36:40.158507Z",
"structure_string": "Ba2 Zn4\n1.0\n4.600912 -0.000000 2.048917\n2.206756 5.618920 1.234865\n0.012697 0.015430 6.161698\nBa Zn\n2 4\ndirect\n0.750001 0.692117 0.807884 Ba\n0.250000 0.307884 0.192117 Ba\n0.576292 0.264473 0.582944 Zn\n0.423709 0.735527 0.417058 Zn\n0.076292 0.082943 0.764473 Zn\n0.923709 0.917057 0.235528 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"chemical_system": "Ba-Zn",
"density": 5.596276677501067,
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"volume": 159.12910446460748,
"volume_molar": 15.971631101643514,
"formula_full": "Ba2 Zn4",
"formula_reduced": "BaZn2",
"formula_anonymous": "AB2",
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"spacegroup": 74
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{
"id": "jvasp-35802",
"created_at": "2022-09-04T14:37:29.742346Z",
"updated_at": "2022-09-04T14:37:29.742369Z",
"structure_string": "Ba2 Zn1\n1.0\n4.137164 0.000000 -0.000000\n0.000000 4.137164 0.000000\n-2.068582 -2.068582 7.389988\nBa Zn\n2 1\ndirect\n0.628722 0.628722 0.257444 Ba\n0.371278 0.371278 0.742556 Ba\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 3,
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"elements": [
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"density": 4.464360656736973,
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"volume": 126.4879654722899,
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"spacegroup": 139
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{
"id": "jvasp-20296",
"created_at": "2022-09-04T14:38:34.138088Z",
"updated_at": "2022-09-04T14:38:34.138105Z",
"structure_string": "Ba2 Zn10\n1.0\n5.401100 0.000000 0.000000\n-0.000000 6.638621 -1.688714\n-0.000000 -0.011510 6.850029\nBa Zn\n2 10\ndirect\n0.750000 0.332739 0.332739 Ba\n0.250000 0.667261 0.667262 Ba\n0.500000 0.205222 0.794778 Zn\n0.000000 0.794778 0.205223 Zn\n0.250000 0.079665 0.079665 Zn\n0.750000 0.920335 0.920336 Zn\n0.250000 0.464935 0.087337 Zn\n0.750000 0.535065 0.912664 Zn\n0.250000 0.087337 0.464935 Zn\n0.750000 0.912663 0.535065 Zn\n0.000000 0.205222 0.794778 Zn\n0.500000 0.794778 0.205223 Zn\n",
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"formula_full": "Ba2 Zn10",
"formula_reduced": "BaZn5",
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"spacegroup": 63
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{
"id": "jvasp-64367",
"created_at": "2022-09-04T14:36:21.684225Z",
"updated_at": "2022-09-04T14:36:21.684248Z",
"structure_string": "Ba4 Zr1 Zn1\n1.0\n0.000000 5.044275 5.044275\n5.044275 0.000000 5.044275\n5.044275 5.044275 0.000000\nBa Zr Zn\n4 1 1\ndirect\n0.124976 0.625008 0.625008 Ba\n0.625008 0.625008 0.625008 Ba\n0.625008 0.124976 0.625008 Ba\n0.625008 0.625008 0.124976 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.023373566734754655,
"volume": 256.70023185115656,
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"formula_full": "Ba4 Zr1 Zn1",
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"spacegroup": 216
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{
"id": "jvasp-123375",
"created_at": "2022-09-04T14:38:50.525608Z",
"updated_at": "2022-09-04T14:38:50.525637Z",
"structure_string": "Ba1 Zr1\n1.0\n1.754326 -3.038578 0.000000\n1.754326 3.038578 0.000000\n0.000000 0.000000 6.082093\nBa Zr\n1 1\ndirect\n0.666668 0.333334 0.250000 Ba\n0.333334 0.666668 0.750000 Zr\n",
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"elements": [
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"density": 5.852864664529876,
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{
"id": "jvasp-19914",
"created_at": "2022-09-04T14:36:46.798168Z",
"updated_at": "2022-09-04T14:36:46.798193Z",
"structure_string": "Ba1 B6\n1.0\n4.276230 0.000000 -0.000000\n0.000000 4.276230 0.000000\n0.000000 0.000000 4.276230\nBa B\n1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.205282 0.500000 0.500000 B\n0.500000 0.500000 0.794718 B\n0.500000 0.500000 0.205282 B\n0.500000 0.205282 0.500000 B\n0.500000 0.794718 0.500000 B\n0.794718 0.500000 0.500000 B\n",
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{
"id": "jvasp-89349",
"created_at": "2022-09-04T14:35:41.903085Z",
"updated_at": "2022-09-04T14:35:41.903117Z",
"structure_string": "Ba2 Be4 B4 O12\n1.0\n5.686771 0.000000 2.748927\n2.843385 5.895914 1.374463\n-0.007822 0.000000 7.272826\nBa Be B O\n2 4 4 12\ndirect\n0.375000 0.250000 0.250000 Ba\n0.625001 0.749999 0.750000 Ba\n0.217195 0.749999 0.565611 Be\n0.782805 0.250000 0.434389 Be\n0.967195 0.250000 0.065611 Be\n0.032806 0.749999 0.934389 Be\n0.340172 0.319656 0.750000 B\n0.090173 0.819656 0.250000 B\n0.909829 0.180343 0.750001 B\n0.659829 0.680343 0.250000 B\n0.266488 0.203550 0.927429 O\n0.806084 0.296449 0.927430 O\n0.777100 0.445802 0.250000 O\n0.222901 0.554197 0.750000 O\n0.733514 0.796449 0.072571 O\n0.027101 0.945802 0.750000 O\n0.193917 0.703550 0.072571 O\n0.897467 0.296449 0.572572 O\n0.470039 0.796449 0.427429 O\n0.972901 0.054198 0.250000 O\n0.529963 0.203550 0.572571 O\n0.102534 0.703550 0.427429 O\n",
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"formula_full": "Ba2 Be4 B4 O12",
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{
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"created_at": "2022-09-04T14:37:42.997294Z",
"updated_at": "2022-09-04T14:37:42.997306Z",
"structure_string": "Ba4 Bi4 B4 O16\n1.0\n5.195169 0.000000 0.000000\n0.000000 8.603593 0.000000\n0.000000 0.000000 9.737007\nBa Bi B O\n4 4 4 16\ndirect\n0.749413 0.006596 0.183921 Ba\n0.249413 0.493404 0.683921 Ba\n0.249413 0.993404 0.816079 Ba\n0.749413 0.506596 0.316079 Ba\n0.249407 0.308028 0.064561 Bi\n0.749408 0.691972 0.935439 Bi\n0.749408 0.191972 0.564561 Bi\n0.249407 0.808028 0.435439 Bi\n0.249432 0.700496 0.059486 B\n0.749432 0.299504 0.940514 B\n0.749432 0.799504 0.559486 B\n0.249432 0.200496 0.440514 B\n0.749437 0.428579 0.587441 O\n0.484594 0.207202 0.374925 O\n0.749437 0.928579 0.912559 O\n0.249437 0.071420 0.087441 O\n0.014258 0.207165 0.374939 O\n0.514258 0.292835 0.874939 O\n0.249459 0.184379 0.583468 O\n0.749459 0.815621 0.416532 O\n0.249437 0.571420 0.412559 O\n0.984594 0.792798 0.625075 O\n0.014258 0.707165 0.125061 O\n0.514258 0.792835 0.625061 O\n0.984594 0.292798 0.874925 O\n0.484594 0.707202 0.125075 O\n0.249459 0.684379 0.916532 O\n0.749459 0.315621 0.083468 O\n",
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"formula_full": "Ba4 Bi4 B4 O16",
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}