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{
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"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n3.941722 0.000000 -0.529862\n-0.071227 3.941078 -0.529862\n-0.049402 -0.050302 14.558953\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711667 0.711668 0.423335 Na\n0.288333 0.288333 0.576665 Na\n0.576527 0.576528 0.153055 Ca\n0.423472 0.423473 0.846945 Ca\n0.855847 0.855849 0.711698 Ta\n0.000000 0.000000 0.000000 Ta\n0.144152 0.144152 0.288302 Ta\n0.069076 0.069076 0.138152 O\n0.790621 0.790623 0.581244 O\n0.930923 0.930925 0.861848 O\n0.633716 0.133716 0.267432 O\n0.133716 0.633716 0.267432 O\n0.366283 0.866285 0.732568 O\n0.866284 0.366285 0.732568 O\n0.209378 0.209378 0.418756 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Na6 Ca4 Ta2 O12\n1.0\n5.689418 0.004779 -1.052084\n-2.242835 5.228689 -1.052084\n0.000919 0.001396 10.388096\nNa Ca Ta O\n6 4 2 12\ndirect\n0.787900 0.537899 0.075798 Na\n0.625001 0.375001 0.750001 Na\n0.537900 0.787899 0.575798 Na\n0.212102 0.462102 0.924203 Na\n0.462102 0.212102 0.424203 Na\n0.375001 0.625000 0.250001 Na\n0.705563 0.955563 0.911124 Ca\n0.044439 0.294439 0.588877 Ca\n0.294439 0.044439 0.088877 Ca\n0.955563 0.705562 0.411124 Ca\n0.875001 0.125000 0.250001 Ta\n0.125001 0.875001 0.750001 Ta\n0.088539 0.911463 0.250001 O\n0.838445 0.581085 0.602256 O\n0.418916 0.161557 0.897745 O\n0.581086 0.838444 0.102256 O\n0.736190 0.978830 0.397745 O\n0.161557 0.418916 0.397745 O\n0.021171 0.263812 0.102256 O\n0.338539 0.661463 0.750001 O\n0.911463 0.088539 0.750001 O\n0.661463 0.338538 0.250001 O\n0.263812 0.021171 0.602256 O\n0.978831 0.736189 0.897746 O\n",
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{
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{
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"structure_string": "Na4 Ca6 Si6 O20\n1.0\n5.172452 0.000000 -0.000000\n-2.586226 8.161291 -0.410955\n-0.000000 0.004919 11.375659\nNa Ca Si O\n4 6 6 20\ndirect\n0.723688 0.913585 0.034344 Na\n0.189896 0.913585 0.534344 Na\n0.810103 0.086415 0.465656 Na\n0.276311 0.086415 0.965656 Na\n0.085203 0.696480 0.792011 Ca\n0.611277 0.696480 0.292011 Ca\n-0.000000 0.500000 0.500000 Ca\n0.388722 0.303520 0.707989 Ca\n0.914796 0.303520 0.207989 Ca\n0.499999 0.500000 0.000000 Ca\n0.463039 0.302909 0.397195 Si\n0.839869 0.302909 0.897195 Si\n0.536960 0.697091 0.602805 Si\n0.160130 0.697091 0.102805 Si\n0.795182 0.000000 0.750000 Si\n0.204818 0.000000 0.250000 Si\n0.080130 0.087382 0.150379 O\n0.236513 0.544510 0.162303 O\n0.763486 0.455490 0.837697 O\n0.348424 0.864681 0.185351 O\n0.153743 0.310669 0.391313 O\n0.843074 0.689331 0.108688 O\n0.307996 0.544510 0.662303 O\n0.992747 0.912618 0.349622 O\n0.846255 0.689331 0.608688 O\n0.581171 0.282237 0.527351 O\n0.701066 0.282237 0.027351 O\n0.516257 0.864682 0.685351 O\n0.418828 0.717763 0.472649 O\n0.483742 0.135318 0.314650 O\n0.007252 0.087382 0.650379 O\n0.919869 0.912618 0.849622 O\n0.651575 0.135319 0.814650 O\n0.156925 0.310669 0.891313 O\n0.298933 0.717763 0.972649 O\n0.692003 0.455490 0.337697 O\n",
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{
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"structure_string": "Na4 Ca6 Si12 O32\n1.0\n6.842979 -0.042123 -2.451401\n-2.023460 9.969665 -1.092427\n-0.047264 0.015185 10.690653\nNa Ca Si O\n4 6 12 32\ndirect\n0.648122 0.418454 0.818163 Na\n0.603097 0.865104 0.520213 Na\n0.396903 0.134896 0.479786 Na\n0.351878 0.581545 0.181837 Na\n0.034634 0.878097 0.878220 Ca\n0.537309 0.867301 0.887247 Ca\n0.965366 0.121903 0.121780 Ca\n0.097416 0.849656 0.516991 Ca\n0.902585 0.150343 0.483009 Ca\n0.462691 0.132698 0.112752 Ca\n0.847251 0.683432 0.070727 Si\n0.751305 0.134715 0.769273 Si\n0.681165 0.870093 0.230419 Si\n0.248695 0.865285 0.230726 Si\n0.207276 0.586919 0.855268 Si\n0.612055 0.399693 0.358156 Si\n0.152750 0.316567 0.929272 Si\n0.318836 0.129907 0.769580 Si\n0.792725 0.413080 0.144731 Si\n0.183569 0.399972 0.373141 Si\n0.387945 0.600307 0.641843 Si\n0.816431 0.600027 0.626859 Si\n0.267509 0.741973 0.922021 O\n0.674228 0.975796 0.125539 O\n0.601617 0.559280 0.648790 O\n0.220726 0.482801 0.964968 O\n0.459644 0.815608 0.238793 O\n0.206397 0.250656 0.063456 O\n0.793603 0.749343 0.936544 O\n0.830415 0.930895 0.383475 O\n0.974551 0.542481 0.747840 O\n0.025450 0.457519 0.252159 O\n0.911820 0.281114 0.838267 O\n0.169586 0.069105 0.616524 O\n0.616283 0.242390 0.359056 O\n0.732491 0.258026 0.077979 O\n0.729176 0.087554 0.615511 O\n0.383717 0.757609 0.640943 O\n0.362459 0.552726 0.779203 O\n0.779274 0.517199 0.035032 O\n0.194781 0.974435 0.129203 O\n0.637541 0.447273 0.220797 O\n0.112126 0.241159 0.366935 O\n0.540357 0.184391 0.761206 O\n0.731590 0.729473 0.171256 O\n0.270825 0.912446 0.384488 O\n0.787814 0.504470 0.485033 O\n0.398383 0.440719 0.351210 O\n0.805219 0.025564 0.870797 O\n0.887875 0.758840 0.633064 O\n0.268410 0.270527 0.828744 O\n0.212187 0.495529 0.514966 O\n0.088180 0.718885 0.161732 O\n0.325772 0.024204 0.874460 O\n",
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{
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"structure_string": "Na2 Ca2 Si2 O8\n1.0\n5.362843 0.019812 0.000000\n-2.378533 4.806564 0.000000\n-0.000000 -0.000000 7.148783\nNa Ca Si O\n2 2 2 8\ndirect\n0.684549 0.315450 0.750000 Na\n0.315450 0.684549 0.250000 Na\n-0.000077 -0.000077 0.000000 Ca\n0.000077 0.000077 0.500000 Ca\n0.357887 0.642112 0.750000 Si\n0.642113 0.357886 0.250000 Si\n0.697270 0.776502 0.749945 O\n0.776502 0.697269 0.250055 O\n0.302730 0.223497 0.249945 O\n0.223497 0.302729 0.750055 O\n0.253991 0.746379 0.938965 O\n0.746379 0.253990 0.061035 O\n0.746009 0.253620 0.438965 O\n0.253620 0.746008 0.561034 O\n",
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{
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"created_at": "2022-09-04T14:37:35.627387Z",
"updated_at": "2022-09-04T14:37:35.627411Z",
"structure_string": "Na2 Ca6 Ir2 O12\n1.0\n6.520357 0.003193 -0.051706\n-0.052142 6.520148 -0.051706\n0.003166 0.003193 6.520561\nNa Ca Ir O\n2 6 2 12\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.606248 0.893752 0.249999 Ca\n0.250001 0.606247 0.893752 Ca\n0.893753 0.249999 0.606247 Ca\n0.393753 0.106247 0.750000 Ca\n0.750001 0.393752 0.106247 Ca\n0.106248 0.750000 0.393752 Ca\n0.000000 0.000000 0.000000 Ir\n0.500001 0.500000 0.499999 Ir\n0.929579 0.707263 0.059110 O\n0.207263 0.429579 0.559111 O\n0.440890 0.792737 0.570420 O\n0.570422 0.440889 0.792736 O\n0.792738 0.570421 0.440888 O\n0.292738 0.940889 0.070420 O\n0.070422 0.292737 0.940889 O\n0.940890 0.070421 0.292736 O\n0.559112 0.207263 0.429578 O\n0.429579 0.559111 0.207262 O\n0.059112 0.929579 0.707262 O\n0.707264 0.059110 0.929578 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Na-O",
"density": 5.1686578996104755,
"density_atomic": 0.07936039452021719,
"volume": 277.2163638172875,
"volume_molar": 7.58834529037762,
"formula_full": "Na2 Ca6 Ir2 O12",
"formula_reduced": "NaCa3IrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6639547599999998,
"spacegroup": 167
},
{
"id": "jvasp-103218",
"created_at": "2022-09-04T14:36:35.869879Z",
"updated_at": "2022-09-04T14:36:35.869909Z",
"structure_string": "Na1 Ca1 H6 Ir1\n1.0\n4.397936 0.000000 2.539149\n1.465979 4.146414 2.539149\n0.000000 0.000000 5.078299\nNa Ca H Ir\n1 1 6 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.749999 0.750000 Ca\n0.764830 0.235170 0.235170 H\n0.235171 0.764829 0.235171 H\n0.764831 0.764829 0.235171 H\n0.235171 0.764829 0.764830 H\n0.764830 0.235170 0.764829 H\n0.235171 0.235170 0.764829 H\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Na",
"Ca",
"H",
"Ir"
],
"chemical_system": "Ca-H-Ir-Na",
"density": 4.686002703697868,
"density_atomic": 0.09718576878320949,
"volume": 92.60615121619436,
"volume_molar": 6.196525309619641,
"formula_full": "Na1 Ca1 H6 Ir1",
"formula_reduced": "NaCaH6Ir",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.4230222800000005,
"spacegroup": 216
}
]
}