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{
"id": "jvasp-111769",
"created_at": "2022-09-04T14:38:52.874235Z",
"updated_at": "2022-09-04T14:38:52.874254Z",
"structure_string": "Ti2 Al2 Fe2 O10\n1.0\n5.078919 0.030070 0.000000\n-3.757430 3.417316 -0.000000\n0.000000 0.000000 9.598059\nTi Al Fe O\n2 2 2 10\ndirect\n0.125774 0.874228 0.059995 Ti\n0.874227 0.125774 0.559995 Ti\n0.803133 0.196868 0.253027 Al\n0.196868 0.803133 0.753027 Al\n0.856837 0.143163 0.937538 Fe\n0.143164 0.856838 0.437538 Fe\n0.687546 0.312455 0.422918 O\n0.316838 0.683164 0.577907 O\n0.683163 0.316838 0.077907 O\n0.312455 0.687546 0.922918 O\n0.952162 0.047838 0.379618 O\n0.058229 0.941773 0.617136 O\n0.941772 0.058229 0.117136 O\n0.047839 0.952163 0.879618 O\n0.247948 0.752053 0.251860 O\n0.752053 0.247948 0.751860 O\n",
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{
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"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
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{
"id": "jvasp-119209",
"created_at": "2022-09-04T14:38:53.220225Z",
"updated_at": "2022-09-04T14:38:53.220250Z",
"structure_string": "Ca3 Y1 Ti4 O12\n1.0\n7.668237 -0.000000 0.000000\n0.000000 5.365221 0.017141\n-0.000000 -0.001597 5.519443\nCa Y Ti O\n3 1 4 12\ndirect\n0.500000 0.488817 0.549807 Ca\n-0.000000 0.990997 0.953597 Ca\n-0.000000 0.511561 0.449863 Ca\n0.500000 0.012369 0.060524 Y\n0.248302 0.998206 0.503327 Ti\n0.751712 0.502667 0.998717 Ti\n0.751698 0.998206 0.503327 Ti\n0.248288 0.502667 0.998717 Ti\n0.299728 0.290129 0.287704 O\n0.699371 0.198136 0.799569 O\n0.700273 0.290129 0.287704 O\n0.300630 0.198136 0.799569 O\n0.206648 0.701428 0.703698 O\n0.500000 0.915365 0.472084 O\n-0.000000 0.084556 0.523784 O\n-0.000000 0.420097 0.022533 O\n0.211616 0.798692 0.203173 O\n0.500000 0.597714 0.975428 O\n0.788384 0.798692 0.203173 O\n0.793352 0.701428 0.703698 O\n",
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{
"id": "jvasp-119295",
"created_at": "2022-09-04T14:38:52.353640Z",
"updated_at": "2022-09-04T14:38:52.353659Z",
"structure_string": "Li2 Cr3 P4 O14\n1.0\n6.083804 -0.194279 1.393519\n1.625937 5.941261 1.675023\n0.133101 -0.017847 7.327106\nLi Cr P O\n2 3 4 14\ndirect\n0.522434 0.007628 0.689334 Li\n0.477566 0.992371 0.310666 Li\n0.790560 0.511736 0.671624 Cr\n0.209440 0.488263 0.328376 Cr\n0.000000 0.000000 0.000000 Cr\n0.180189 0.752413 0.667248 P\n0.357804 0.318223 0.926143 P\n0.642196 0.681776 0.073857 P\n0.819811 0.247586 0.332753 P\n0.598136 0.299802 0.810385 O\n0.408710 0.797948 0.561856 O\n0.657292 0.716280 0.856843 O\n0.401863 0.700197 0.189615 O\n-0.009828 0.053094 0.260922 O\n0.009829 0.946906 0.739078 O\n0.925513 0.360339 0.443601 O\n0.254992 0.155900 0.871680 O\n0.074487 0.639660 0.556399 O\n0.787969 0.430673 0.131236 O\n0.591290 0.202051 0.438144 O\n0.342708 0.283719 0.143157 O\n0.745008 0.844099 0.128320 O\n0.212031 0.569326 0.868764 O\n",
"nsites": 23,
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{
"id": "jvasp-119655",
"created_at": "2022-09-04T14:38:51.775190Z",
"updated_at": "2022-09-04T14:38:51.775226Z",
"structure_string": "La3 Sm1 Fe4 O12\n1.0\n7.706400 -0.000000 0.000000\n0.000000 5.465287 0.016441\n-0.000000 0.003149 5.474011\nLa Sm Fe O\n3 1 4 12\ndirect\n-0.000000 0.003906 0.969560 La\n0.500000 0.505404 0.527683 La\n0.500000 0.994422 0.031128 La\n-0.000000 0.490771 0.458445 Sm\n0.248576 0.500803 0.998967 Fe\n0.751827 0.999675 0.501050 Fe\n0.751424 0.500803 0.998967 Fe\n0.248173 0.999675 0.501050 Fe\n-0.000000 0.921001 0.504933 O\n-0.000000 0.559380 0.016367 O\n0.209351 0.283156 0.712939 O\n0.785559 0.222091 0.226087 O\n0.718854 0.722406 0.282134 O\n0.790650 0.283156 0.712939 O\n0.281147 0.722406 0.282134 O\n0.717878 0.784383 0.780287 O\n0.500000 0.438671 0.992178 O\n0.214441 0.222091 0.226087 O\n0.282122 0.784383 0.780287 O\n0.500000 0.061428 0.496772 O\n",
"nsites": 20,
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"density_atomic": 0.08674821777558686,
"volume": 230.55228698460368,
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"formula_full": "La3 Sm1 Fe4 O12",
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{
"id": "jvasp-119122",
"created_at": "2022-09-04T14:38:51.164954Z",
"updated_at": "2022-09-04T14:38:51.164980Z",
"structure_string": "Y3 Sn4 Bi1 O14\n1.0\n6.449330 -0.000156 3.690000\n2.139972 6.083944 3.690000\n-0.000220 -0.000156 7.430340\nY Sn Bi O\n3 4 1 14\ndirect\n0.000000 0.499999 0.500000 Y\n0.500000 0.499999 0.000000 Y\n0.500000 -0.000001 0.500000 Y\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.500000 0.499999 0.500000 Bi\n0.087905 0.087905 0.662472 O\n0.662621 0.662620 0.081447 O\n0.662472 0.087905 0.087905 O\n0.081447 0.662620 0.662621 O\n0.337380 0.918552 0.337380 O\n0.912095 0.337527 0.912095 O\n0.918553 0.337379 0.337380 O\n0.337380 0.337379 0.918553 O\n0.337529 0.912093 0.912095 O\n0.087905 0.662471 0.087905 O\n0.629873 0.629871 0.629873 O\n0.370128 0.370127 0.370128 O\n0.912095 0.912093 0.337529 O\n0.662621 0.081446 0.662621 O\n",
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{
"id": "jvasp-122088",
"created_at": "2022-09-04T14:38:53.152156Z",
"updated_at": "2022-09-04T14:38:53.152183Z",
"structure_string": "Ba6 Sm2 Ir4 O18\n1.0\n5.968171 0.000000 0.000000\n-2.984085 5.168587 0.000000\n-0.000000 -0.000000 14.835444\nBa Sm Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.595626 Ba\n0.666666 0.333333 0.404374 Ba\n0.666666 0.333333 0.095626 Ba\n0.333333 0.666667 0.904374 Ba\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.165346 Ir\n0.666666 0.333333 0.834653 Ir\n0.666666 0.333333 0.665346 Ir\n0.333333 0.666667 0.334653 Ir\n0.177456 0.822544 0.411081 O\n0.354912 0.177456 0.588919 O\n0.822543 0.645089 0.588919 O\n0.822543 0.177456 0.588919 O\n0.354912 0.177456 0.911081 O\n0.822543 0.645089 0.911081 O\n0.822543 0.177456 0.911081 O\n0.645088 0.822544 0.088919 O\n0.014755 0.507378 0.250000 O\n0.177456 0.822544 0.088919 O\n0.985244 0.492622 0.750000 O\n0.507378 0.014756 0.750000 O\n0.507377 0.492622 0.750000 O\n0.177456 0.354912 0.411081 O\n0.492622 0.985245 0.250000 O\n0.492622 0.507378 0.250000 O\n0.177456 0.354912 0.088919 O\n0.645088 0.822544 0.411081 O\n",
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"volume": 457.6291049162365,
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"formula_full": "Ba6 Sm2 Ir4 O18",
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{
"id": "jvasp-119386",
"created_at": "2022-09-04T14:38:52.638212Z",
"updated_at": "2022-09-04T14:38:52.638236Z",
"structure_string": "Li5 Mn2 Ni5 O12\n1.0\n4.993132 0.014220 0.454945\n-2.623052 4.248666 0.454945\n-0.007866 -0.014149 9.582469\nLi Mn Ni O\n5 2 5 12\ndirect\n0.830625 0.666326 0.255522 Li\n0.673823 0.834399 0.742960 Li\n0.333674 0.169375 0.744477 Li\n0.165601 0.326177 0.257039 Li\n0.084733 0.915268 0.500000 Li\n0.746850 0.253149 0.500000 Mn\n0.250160 0.749841 -0.000001 Mn\n0.581558 0.418442 -0.000001 Ni\n0.487373 0.995378 0.256677 Ni\n0.419442 0.580559 0.500000 Ni\n0.916017 0.083983 -0.000000 Ni\n0.004623 0.512627 0.743322 Ni\n0.215455 0.024106 0.118930 O\n0.033494 0.232873 0.618427 O\n0.767127 0.966506 0.381573 O\n0.878142 0.383796 0.115010 O\n0.616204 0.121858 0.884989 O\n0.707453 0.524724 0.617151 O\n0.475276 0.292547 0.382848 O\n0.528112 0.709451 0.114933 O\n0.290549 0.471889 0.885066 O\n0.401716 0.883903 0.617459 O\n0.116098 0.598285 0.382540 O\n0.975893 0.784545 0.881069 O\n",
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{
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"structure_string": "P2 H2 Pb2 O8\n1.0\n6.641227 -0.000000 0.000000\n0.000000 4.662531 0.512688\n-0.000000 -0.052660 5.796091\nP H Pb O\n2 2 2 8\ndirect\n0.792454 0.488581 0.247404 P\n0.207547 0.488581 0.747404 P\n0.475996 0.514084 0.984268 H\n0.524004 0.514084 0.484268 H\n0.206580 -0.000431 0.269493 Pb\n0.793420 -0.000431 0.769493 Pb\n0.656801 0.359526 0.067973 O\n0.650862 0.632992 0.426835 O\n0.349138 0.632992 0.926835 O\n0.343199 0.359526 0.567973 O\n0.918393 0.254929 0.387098 O\n0.922966 0.734017 0.131728 O\n0.077035 0.734017 0.631728 O\n0.081607 0.254929 0.887098 O\n",
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{
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"created_at": "2022-09-04T14:38:52.872754Z",
"updated_at": "2022-09-04T14:38:52.872769Z",
"structure_string": "Na2 Ti2 Si4 O12\n1.0\n5.173552 -0.011195 1.093310\n1.234647 6.448772 0.754668\n-0.016885 0.015900 6.609065\nNa Ti Si O\n2 2 4 12\ndirect\n0.250039 0.193304 0.306825 Na\n0.749960 0.806695 0.693175 Na\n0.750011 0.412369 0.087643 Ti\n0.249989 0.587630 0.912356 Ti\n0.259149 0.699144 0.386843 Si\n0.740850 0.300854 0.613157 Si\n0.759142 0.886871 0.199081 Si\n0.240858 0.113128 0.800918 Si\n0.149372 0.292646 0.967512 O\n0.850628 0.707353 0.032488 O\n0.008418 0.134630 0.661064 O\n0.991581 0.865369 0.338936 O\n0.508408 0.161016 0.634668 O\n0.813822 0.394490 0.376471 O\n0.649368 0.467480 0.792646 O\n0.350632 0.532519 0.207354 O\n0.686155 0.123562 0.105461 O\n0.186178 0.605509 0.623528 O\n0.491592 0.838983 0.365332 O\n0.313844 0.876437 0.894539 O\n",
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"updated_at": "2022-09-04T14:38:51.207491Z",
"structure_string": "V4 Ag4 O4 F16\n1.0\n4.891765 -0.000000 0.000000\n0.000000 5.378297 0.927374\n-0.000000 -0.022475 13.754767\nV Ag O F\n4 4 4 16\ndirect\n0.014557 0.163409 0.139881 V\n0.514557 0.836592 0.360119 V\n-0.014557 0.836593 0.860119 V\n0.485444 0.163409 0.639881 V\n0.540882 0.669805 0.091109 Ag\n0.040882 0.330197 0.408890 Ag\n0.459119 0.330197 0.908890 Ag\n-0.040882 0.669805 0.591109 Ag\n0.298673 0.345838 0.560459 O\n0.798673 0.654164 0.939541 O\n0.701328 0.654163 0.439541 O\n0.201328 0.345838 0.060459 O\n0.732547 0.880197 0.250012 F\n0.232546 0.119804 0.249988 F\n0.793203 0.120883 0.567593 F\n0.293203 0.879119 0.932407 F\n0.206798 0.879119 0.432407 F\n0.706798 0.120882 0.067593 F\n0.681164 0.387781 0.696450 F\n0.617967 0.143823 0.380966 F\n0.318837 0.612221 0.303550 F\n0.818837 0.387780 0.196450 F\n0.382034 0.856178 0.619034 F\n0.882034 0.143824 0.880966 F\n0.767455 0.880197 0.750012 F\n0.117967 0.856178 0.119034 F\n0.181164 0.612221 0.803550 F\n0.267454 0.119805 0.749988 F\n",
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{
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"created_at": "2022-09-04T14:38:52.635944Z",
"updated_at": "2022-09-04T14:38:52.635978Z",
"structure_string": "Er6 Ga2 Ni2 S14\n1.0\n9.437103 0.000000 0.000000\n-4.718552 8.172771 0.000000\n0.000000 -0.000000 6.167127\nEr Ga Ni S\n6 2 2 14\ndirect\n0.840175 0.624483 0.677332 Er\n0.784308 0.159825 0.677332 Er\n0.375517 0.215692 0.677332 Er\n0.159825 0.375517 0.177332 Er\n0.215692 0.840175 0.177332 Er\n0.624483 0.784308 0.177332 Er\n0.333333 0.666667 0.606164 Ga\n0.666667 0.333333 0.106164 Ga\n0.000000 0.000000 0.005979 Ni\n0.000000 0.000000 0.505979 Ni\n0.869241 0.104326 0.270925 S\n0.104326 0.235084 0.770925 S\n0.764916 0.869241 0.770925 S\n0.130759 0.895674 0.770925 S\n0.666667 0.333333 0.472671 S\n0.333333 0.666667 0.972671 S\n0.916862 0.438487 0.945969 S\n0.083138 0.561513 0.445968 S\n0.438487 0.521625 0.445968 S\n0.521625 0.083138 0.945969 S\n0.235084 0.130759 0.270925 S\n0.561513 0.478375 0.945969 S\n0.478375 0.916862 0.445968 S\n0.895674 0.764916 0.270925 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Er",
"Ga",
"Ni",
"S"
],
"chemical_system": "Er-Ga-Ni-S",
"density": 5.967269601587907,
"density_atomic": 0.050456872097648764,
"volume": 475.6537415468997,
"volume_molar": 11.935224102567043,
"formula_full": "Er6 Ga2 Ni2 S14",
"formula_reduced": "Er3GaNiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6926353937499998,
"spacegroup": 173
}
]
}