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{
"id": "jvasp-22442",
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"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n7.123308 -0.003472 -0.195872\n-0.201236 7.120466 -0.195872\n-0.003378 -0.003472 7.125999\nBa Na Ir O\n6 2 2 12\ndirect\n0.893404 0.606596 0.250000 Ba\n0.249999 0.893405 0.606596 Ba\n0.606595 0.250001 0.893405 Ba\n0.106595 0.393405 0.750000 Ba\n0.750000 0.106596 0.393405 Ba\n0.393404 0.750001 0.106596 Ba\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.949461 0.267447 0.083238 O\n0.767446 0.449462 0.583238 O\n0.416762 0.232554 0.550539 O\n0.550539 0.416762 0.232554 O\n0.232554 0.550539 0.416762 O\n0.732554 0.916763 0.050539 O\n0.050538 0.732555 0.916762 O\n0.916762 0.050539 0.732554 O\n0.583238 0.767447 0.449462 O\n0.449461 0.583239 0.767446 O\n0.083238 0.949462 0.267446 O\n0.267446 0.083239 0.949461 O\n",
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{
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"structure_string": "Ho4 Ge4 O14\n1.0\n-0.000000 4.989433 4.989433\n4.989433 0.000000 4.989433\n4.989433 4.989433 -0.000000\nHo Ge O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.828726 0.828726 0.421273 O\n0.421273 0.828726 0.421273 O\n0.828726 0.421273 0.828726 O\n0.421273 0.421273 0.828726 O\n0.171273 0.578727 0.578727 O\n0.828726 0.421273 0.421273 O\n0.578727 0.171273 0.578727 O\n0.171273 0.578727 0.171273 O\n0.171273 0.171273 0.578727 O\n0.421273 0.828726 0.828726 O\n0.578727 0.171273 0.171273 O\n0.125000 0.125000 0.125000 O\n0.578727 0.578727 0.171273 O\n0.874999 0.874999 0.874999 O\n",
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{
"id": "jvasp-49750",
"created_at": "2022-09-04T14:37:02.332537Z",
"updated_at": "2022-09-04T14:37:02.332561Z",
"structure_string": "Nd6 Sb2 O14\n1.0\n5.490128 3.789926 0.000000\n-5.490128 3.789926 0.000000\n0.000000 -0.000000 7.710030\nNd Sb O\n6 2 14\ndirect\n0.066618 0.520195 0.250000 Nd\n0.479806 0.933383 0.750000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.520195 0.066618 0.250000 Nd\n0.933383 0.479806 0.750000 Nd\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.813734 0.560539 0.464839 O\n0.439462 0.186267 0.535161 O\n0.813734 0.560539 0.035161 O\n0.439462 0.186267 0.964838 O\n0.416231 0.416231 0.250000 O\n0.583770 0.583770 0.750000 O\n0.186267 0.439462 0.535161 O\n0.560539 0.813734 0.464839 O\n0.560539 0.813734 0.035161 O\n0.847173 0.110642 0.750000 O\n0.152828 0.889359 0.250000 O\n0.110642 0.847173 0.750000 O\n0.186267 0.439462 0.964838 O\n0.889359 0.152828 0.250000 O\n",
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"volume": 320.84794630587277,
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{
"id": "jvasp-50836",
"created_at": "2022-09-04T14:36:56.711537Z",
"updated_at": "2022-09-04T14:36:56.711554Z",
"structure_string": "Tm4 Sb4 O14\n1.0\n-5.322165 3.752610 3.790268\n5.322165 -3.752610 3.790268\n10.644329 0.000000 0.000000\nTm Sb O\n4 4 14\ndirect\n0.742040 0.742040 0.000000 Tm\n0.783110 0.192919 0.545096 Tm\n0.742040 0.742040 0.500000 Tm\n0.192919 0.783110 0.454904 Tm\n0.271413 0.271413 0.000000 Sb\n0.228082 0.735898 0.996093 Sb\n0.271413 0.271413 0.500000 Sb\n0.735898 0.228082 0.003908 Sb\n0.000095 0.496268 0.633564 O\n0.569462 0.435856 0.950959 O\n0.040536 0.424897 0.057819 O\n0.569462 0.435856 0.682650 O\n0.000095 0.496268 0.370263 O\n0.496268 0.000095 0.629737 O\n0.496268 0.000095 0.366436 O\n0.424897 0.040536 -0.057819 O\n0.435856 0.569462 0.049041 O\n0.006211 0.913326 0.675325 O\n0.913326 0.006211 0.324675 O\n0.913326 0.006211 0.082441 O\n0.435856 0.569462 0.317350 O\n0.006211 0.913326 0.917559 O\n",
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{
"id": "jvasp-49168",
"created_at": "2022-09-04T14:36:47.676766Z",
"updated_at": "2022-09-04T14:36:47.676774Z",
"structure_string": "Sr4 Ta4 O14\n1.0\n3.949688 0.000000 -0.573177\n0.000000 5.730370 0.000000\n-0.014172 0.000000 13.797308\nSr Ta O\n4 4 14\ndirect\n0.288142 0.731741 0.576282 Sr\n0.711859 0.231741 0.423718 Sr\n0.446601 0.269238 0.893200 Sr\n0.553400 0.769238 0.106800 Sr\n0.839778 0.250921 0.679555 Ta\n0.944616 0.763870 0.889228 Ta\n0.055385 0.263870 0.110772 Ta\n0.160223 0.750921 0.320445 Ta\n0.797297 0.995725 0.594593 O\n0.202704 0.495725 0.405407 O\n0.905276 0.047075 0.810550 O\n0.789035 0.473867 0.578067 O\n0.995185 0.498971 0.990368 O\n0.547238 0.270767 0.094474 O\n0.452763 0.770767 0.905526 O\n0.649849 0.765019 0.299695 O\n0.350152 0.265019 0.700305 O\n0.105047 0.032605 0.210093 O\n0.894954 0.532605 0.789907 O\n0.210966 0.973867 0.421933 O\n0.004816 0.998971 0.009632 O\n0.094725 0.547075 0.189450 O\n",
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{
"id": "jvasp-34637",
"created_at": "2022-09-04T14:36:46.085046Z",
"updated_at": "2022-09-04T14:36:46.085082Z",
"structure_string": "Ba2 Na4 Si4 O12\n1.0\n0.000000 5.735304 0.007988\n4.797819 0.000000 0.000000\n0.000000 -0.304633 -11.464334\nBa Na Si O\n2 4 4 12\ndirect\n0.251871 0.742289 0.096816 Ba\n0.748129 0.242289 0.903183 Ba\n0.181330 0.756007 0.485277 Na\n0.705195 0.753645 0.678938 Na\n0.818669 0.256007 0.514723 Na\n0.294805 0.253645 0.321062 Na\n0.222216 0.803713 0.804752 Si\n0.323422 0.296424 0.651739 Si\n0.777784 0.303712 0.195247 Si\n0.676578 0.796424 0.348260 Si\n0.176483 0.130277 0.756147 O\n0.224377 0.234366 0.521233 O\n0.601006 0.251021 0.677479 O\n0.012931 0.225799 0.127228 O\n0.823517 0.630277 0.243852 O\n0.398994 0.751021 0.322521 O\n0.460112 0.773153 0.883335 O\n0.775623 0.734366 0.478766 O\n0.746016 0.132307 0.321392 O\n0.253984 0.632307 0.678607 O\n0.987069 0.725799 0.872771 O\n0.539888 0.273153 0.116665 O\n",
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"formula_full": "Ba2 Na4 Si4 O12",
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{
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"created_at": "2022-09-04T14:37:03.333687Z",
"updated_at": "2022-09-04T14:37:03.333699Z",
"structure_string": "H8 C12 S2\n1.0\n3.953421 0.005556 0.598814\n0.139636 6.237265 0.388710\n-0.077077 0.020574 9.806654\nH C S\n8 12 2\ndirect\n0.317535 0.269624 0.150915 H\n0.688483 0.812180 0.030319 H\n0.241647 0.671392 0.605041 H\n0.159346 0.862554 0.836453 H\n0.254072 0.799966 0.083091 H\n0.831403 0.673626 0.484442 H\n0.778039 0.839313 0.256632 H\n0.385078 0.098472 0.380877 H\n0.476852 0.259593 0.351936 C\n0.440588 0.356642 0.222249 C\n0.609190 0.373260 0.450276 C\n0.544673 0.567320 0.186156 C\n0.720604 0.582340 0.412289 C\n0.691603 0.675787 0.282433 C\n0.439953 0.596922 0.925586 C\n0.481408 0.697233 0.056678 C\n0.523876 0.415509 0.702959 C\n0.336452 0.606860 0.697884 C\n0.289275 0.707938 0.822956 C\n0.638345 0.280995 0.591577 C\n0.628520 0.359066 0.869381 S\n0.817648 0.041679 0.618071 S\n",
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{
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"created_at": "2022-09-04T14:37:02.701674Z",
"updated_at": "2022-09-04T14:37:02.701693Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n8.289175 -0.121491 2.234965\n1.709700 8.111851 2.234965\n-0.116474 -0.093078 8.592851\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500001 0.500000 0.500000 Sb\n0.706324 0.706323 0.706505 S\n0.293677 0.293676 0.293496 S\n0.968131 0.968130 0.293210 Cl\n0.653425 0.653424 0.953432 Cl\n0.346576 0.346576 0.046568 Cl\n0.046567 0.346385 0.346242 Cl\n0.653615 0.953433 0.653759 Cl\n0.953434 0.653615 0.653759 Cl\n0.346386 0.046567 0.346242 Cl\n0.685564 0.685564 0.358831 Cl\n0.314437 0.314436 0.641170 Cl\n0.358338 0.685253 0.685421 Cl\n0.641663 0.314747 0.314580 Cl\n0.685254 0.358337 0.685421 Cl\n0.968351 0.293389 0.968393 Cl\n0.706611 0.031650 0.031607 Cl\n0.031650 0.706610 0.031607 Cl\n0.293390 0.968349 0.968394 Cl\n0.031870 0.031870 0.706791 Cl\n0.314747 0.641662 0.314580 Cl\n",
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"structure_string": "Mn4 H4 S2 O12\n1.0\n5.735393 0.010132 2.175567\n1.556721 6.035322 2.633641\n-0.000306 0.027817 6.766371\nMn H S O\n4 4 2 12\ndirect\n0.820661 0.344666 0.150589 Mn\n0.179338 0.655334 0.849412 Mn\n0.320661 0.150589 0.344666 Mn\n0.679338 0.849411 0.655334 Mn\n0.189490 0.052149 0.769662 H\n0.310508 0.230339 0.947851 H\n0.810508 0.947850 0.230339 H\n0.689490 0.769661 0.052150 H\n0.749999 0.315547 0.684453 S\n0.250000 0.684453 0.315547 S\n0.414785 0.459124 0.321310 O\n0.914785 0.321309 0.459124 O\n0.585213 0.540876 0.678691 O\n0.395164 0.844874 0.250370 O\n0.104835 0.749630 0.155126 O\n0.604835 0.155126 0.749631 O\n0.295595 0.950954 0.682021 O\n0.204404 0.317980 0.049046 O\n0.704404 0.049045 0.317980 O\n0.795594 0.682020 0.950955 O\n0.085214 0.678691 0.540876 O\n0.895163 0.250370 0.844875 O\n",
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{
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"created_at": "2022-09-04T14:36:54.999729Z",
"updated_at": "2022-09-04T14:36:54.999740Z",
"structure_string": "Er4 Sn4 O14\n1.0\n6.376475 -0.000000 3.681459\n2.125492 6.011798 3.681459\n0.000000 -0.000000 7.362919\nEr Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 -0.000000 Er\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.090991 0.659009 0.090991 O\n0.659009 0.090991 0.659009 O\n0.659009 0.090991 0.090991 O\n0.625000 0.625000 0.625000 O\n0.909010 0.340991 0.340991 O\n0.340991 0.909009 0.340991 O\n0.340991 0.340991 0.909009 O\n0.909009 0.909009 0.340991 O\n0.909010 0.340991 0.909009 O\n0.090991 0.659009 0.659009 O\n0.340991 0.909009 0.909009 O\n0.375000 0.375000 0.375000 O\n0.659009 0.659009 0.090991 O\n0.090991 0.090991 0.659009 O\n",
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{
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"created_at": "2022-09-04T14:37:02.424329Z",
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"structure_string": "Sm4 Pt4 O14\n1.0\n-5.197390 5.197390 0.000000\n5.197390 -0.000000 5.197390\n5.197390 5.197390 -0.000000\nSm Pt O\n4 4 14\ndirect\n0.125000 0.250000 0.125000 Sm\n0.625000 0.750000 0.125000 Sm\n0.125000 0.750000 0.125000 Sm\n0.125000 0.250000 0.625000 Sm\n0.625000 0.250000 0.125000 Pt\n0.625000 0.250000 0.625000 Pt\n0.625000 0.750000 0.625000 Pt\n0.125000 0.750000 0.625000 Pt\n0.962294 0.924589 0.537706 O\n0.537706 0.075411 0.962294 O\n0.537706 0.500000 0.537706 O\n0.962294 0.500000 0.962294 O\n0.250000 0.500000 0.250000 O\n0.287706 0.000000 0.712294 O\n0.000000 0.000000 0.000000 O\n0.712294 0.424589 0.287706 O\n0.287706 0.000000 0.287706 O\n0.537706 0.500000 0.962294 O\n0.712294 0.000000 0.712294 O\n0.712294 0.000000 0.287706 O\n0.962294 0.500000 0.537706 O\n0.287706 0.575411 0.712294 O\n",
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"created_at": "2022-09-04T14:37:03.693859Z",
"updated_at": "2022-09-04T14:37:03.693870Z",
"structure_string": "Sr6 Sm2 Rh2 O12\n1.0\n6.856208 -0.003463 -0.196881\n-0.202516 6.853218 -0.196881\n-0.003364 -0.003463 6.859034\nSr Sm Rh O\n6 2 2 12\ndirect\n0.750000 0.380067 0.119933 Sr\n0.119933 0.750000 0.380067 Sr\n0.380067 0.119933 0.750000 Sr\n0.880067 0.250001 0.619933 Sr\n0.250000 0.619934 0.880067 Sr\n0.619933 0.880068 0.250000 Sr\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750000 Sm\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500001 0.500000 Rh\n0.085570 0.291690 0.951015 O\n0.791690 0.585570 0.451015 O\n0.548985 0.208310 0.414430 O\n0.414430 0.548985 0.208310 O\n0.208310 0.414431 0.548985 O\n0.708311 0.048986 0.914430 O\n0.914430 0.708311 0.048985 O\n0.048985 0.914431 0.708310 O\n0.451015 0.791691 0.585570 O\n0.585570 0.451016 0.791690 O\n0.951015 0.085570 0.291690 O\n0.291690 0.951015 0.085570 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sm-Sr",
"density": 6.308042504118195,
"density_atomic": 0.06826534368773526,
"volume": 322.2718704916237,
"volume_molar": 8.821666214041128,
"formula_full": "Sr6 Sm2 Rh2 O12",
"formula_reduced": "Sr3SmRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6391583459090906,
"spacegroup": 167
}
]
}