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{
"id": "oqmd-1759093",
"created_at": "2022-09-04T16:03:14.627974Z",
"updated_at": "2022-09-04T16:03:14.628005Z",
"structure_string": "Sr4 Ho2 Bi2 O12\n1.0\n5.869913 0.000000 0.000000\n0.000000 5.961924 0.000000\n-5.845654 0.000000 8.342660\nBi Ho O Sr\n2 2 12 4\ndirect\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.261338 0.298665 0.049108 O\n0.352918 0.788598 0.049984 O\n0.837403 0.468852 0.243341 O\n0.162597 0.968852 0.256659 O\n0.647082 0.288598 0.450016 O\n0.738662 0.798665 0.450892 O\n0.261338 0.201335 0.549108 O\n0.352918 0.711402 0.549984 O\n0.837403 0.031148 0.743341 O\n0.162597 0.531148 0.756659 O\n0.647082 0.211402 0.950016 O\n0.738662 0.701335 0.950892 O\n0.739068 0.043130 0.249584 Sr\n0.260932 0.543130 0.250416 Sr\n0.739068 0.456870 0.749584 Sr\n0.260932 0.956870 0.750416 Sr\n",
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{
"id": "oqmd-1758824",
"created_at": "2022-09-04T16:03:14.625010Z",
"updated_at": "2022-09-04T16:03:14.625024Z",
"structure_string": "Na2 Nd2 Mg2 Te2 O12\n1.0\n5.536664 0.000000 0.000000\n0.000000 5.486487 0.000000\n-0.027556 0.000000 7.801770\nMg Na Nd O Te\n2 2 2 12 2\ndirect\n0.746616 0.750000 0.267088 Mg\n0.253384 0.250000 0.732912 Mg\n0.769367 0.250000 0.499986 Na\n0.230633 0.750000 0.500014 Na\n0.245847 0.750000 0.001862 Nd\n0.754153 0.250000 0.998138 Nd\n0.180898 0.250000 0.005387 O\n0.496937 0.006612 0.192564 O\n0.496937 0.493388 0.192564 O\n0.014796 0.001804 0.271301 O\n0.014796 0.498196 0.271301 O\n0.343062 0.250000 0.488123 O\n0.656938 0.750000 0.511877 O\n0.985204 0.501804 0.728699 O\n0.985204 0.998196 0.728699 O\n0.503063 0.506612 0.807436 O\n0.503063 0.993388 0.807436 O\n0.819102 0.750000 0.994613 O\n0.255736 0.250000 0.256661 Te\n0.744264 0.750000 0.743339 Te\n",
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"formula_full": "Na2 Nd2 Mg2 Te2 O12",
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"spacegroup": 11
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{
"id": "oqmd-1758822",
"created_at": "2022-09-04T16:03:14.620017Z",
"updated_at": "2022-09-04T16:03:14.620034Z",
"structure_string": "Na2 La2 Mn2 Te2 O12\n1.0\n5.625150 0.000000 0.000000\n0.000000 5.584387 0.000000\n-0.027782 0.000000 7.933692\nLa Mn Na O Te\n2 2 2 12 2\ndirect\n0.747428 0.750000 0.003436 La\n0.252572 0.250000 0.996564 La\n0.245991 0.750000 0.273808 Mn\n0.754009 0.250000 0.726192 Mn\n0.723084 0.750000 0.499355 Na\n0.276916 0.250000 0.500645 Na\n0.675659 0.250000 0.009719 O\n0.994800 0.010086 0.188658 O\n0.994800 0.489914 0.188658 O\n0.523098 0.003760 0.280763 O\n0.523098 0.496240 0.280763 O\n0.863241 0.250000 0.481415 O\n0.136759 0.750000 0.518585 O\n0.476902 0.503760 0.719237 O\n0.476902 0.996240 0.719237 O\n0.005200 0.510086 0.811342 O\n0.005200 0.989914 0.811342 O\n0.324341 0.750000 0.990281 O\n0.758328 0.250000 0.256944 Te\n0.241672 0.750000 0.743056 Te\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na2 La2 Mn2 Te2 O12",
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"spacegroup": 11
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{
"id": "oqmd-1759080",
"created_at": "2022-09-04T16:03:14.617210Z",
"updated_at": "2022-09-04T16:03:14.617243Z",
"structure_string": "Sm4 Ni2 Ru2 O12\n1.0\n5.379860 0.000000 0.000000\n0.000000 5.689315 0.000000\n-5.377625 0.000000 7.705700\nNi O Ru Sm\n2 12 2 4\ndirect\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.747598 0.303448 0.052252 O\n0.864505 0.798933 0.054595 O\n0.353841 0.468701 0.247841 O\n0.646159 0.968701 0.252159 O\n0.135495 0.298933 0.445405 O\n0.252402 0.803448 0.447748 O\n0.747598 0.196552 0.552252 O\n0.864505 0.701067 0.554595 O\n0.353841 0.031299 0.747841 O\n0.646159 0.531299 0.752159 O\n0.135495 0.201067 0.945405 O\n0.252402 0.696552 0.947748 O\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.769439 0.569596 0.248994 Sm\n0.230561 0.069596 0.251006 Sm\n0.769439 0.930404 0.748994 Sm\n0.230561 0.430404 0.751006 Sm\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Sm4 Ni2 Ru2 O12",
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"spacegroup": 14
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{
"id": "oqmd-1758881",
"created_at": "2022-09-04T16:03:14.616669Z",
"updated_at": "2022-09-04T16:03:14.616716Z",
"structure_string": "Na2 Gd2 Mn2 W2 O12\n1.0\n5.425549 0.000000 0.000000\n0.000000 5.590223 0.000000\n-0.024975 0.000000 7.907084\nGd Mn Na O W\n2 2 2 12 2\ndirect\n0.265321 0.303694 0.000790 Gd\n0.734679 0.803694 0.999210 Gd\n0.249187 0.749831 0.257235 Mn\n0.750813 0.249831 0.742765 Mn\n0.751286 0.705641 0.499594 Na\n0.248714 0.205641 0.500406 Na\n0.858914 0.203999 0.006498 O\n0.563865 0.516078 0.182043 O\n0.468972 0.046946 0.183070 O\n0.057728 0.409974 0.278501 O\n0.912146 0.936682 0.286006 O\n0.665073 0.278559 0.482641 O\n0.334927 0.778559 0.517359 O\n0.087854 0.436682 0.713994 O\n0.942272 0.909974 0.721499 O\n0.531028 0.546946 0.816930 O\n0.436135 0.016078 0.817957 O\n0.141086 0.703999 0.993502 O\n0.760781 0.241194 0.261022 W\n0.239219 0.741194 0.738978 W\n",
"nsites": 20,
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"elements": [
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"density": 7.131963854567133,
"density_atomic": 0.08339515502950236,
"volume": 239.82208550274513,
"volume_molar": 7.221211781271434,
"formula_full": "Na2 Gd2 Mn2 W2 O12",
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"spacegroup": 4
},
{
"id": "oqmd-1758877",
"created_at": "2022-09-04T16:03:14.606160Z",
"updated_at": "2022-09-04T16:03:14.606197Z",
"structure_string": "Na2 Nd2 Mn2 Ir2 O12\n1.0\n5.454668 0.000000 0.000000\n0.000000 5.533880 0.000000\n-0.015469 0.000000 7.849125\nIr Mn Na Nd O\n2 2 2 2 12\ndirect\n0.255492 0.240849 0.258906 Ir\n0.744508 0.740849 0.741094 Ir\n0.745853 0.745978 0.269190 Mn\n0.254147 0.245978 0.730810 Mn\n0.253702 0.705659 0.500000 Na\n0.746298 0.205659 0.500000 Na\n0.763016 0.290476 0.000501 Nd\n0.236984 0.790476 0.999499 Nd\n0.335244 0.223042 0.004686 O\n0.042335 0.519476 0.194560 O\n0.968349 0.030758 0.195721 O\n0.555614 0.425092 0.281040 O\n0.429807 0.934413 0.284235 O\n0.160229 0.276855 0.489584 O\n0.839771 0.776855 0.510416 O\n0.570193 0.434413 0.715765 O\n0.444386 0.925092 0.718960 O\n0.031651 0.530758 0.804279 O\n0.957665 0.019476 0.805440 O\n0.664756 0.723042 0.995314 O\n",
"nsites": 20,
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"elements": [
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],
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"spacegroup": 4
},
{
"id": "oqmd-1759014",
"created_at": "2022-09-04T16:03:14.604359Z",
"updated_at": "2022-09-04T16:03:14.604384Z",
"structure_string": "K2 Rb4 Cr2 F12\n1.0\n6.109625 0.000000 0.000000\n0.000000 6.068054 0.000000\n-6.089333 0.000000 8.627681\nCr F K Rb\n2 12 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.838836 0.250374 0.026057 F\n0.779341 0.809357 0.026317 F\n0.269353 0.995163 0.218845 F\n0.730647 0.495163 0.281155 F\n0.220659 0.309357 0.473683 F\n0.161164 0.750374 0.473943 F\n0.838836 0.249626 0.526057 F\n0.779341 0.690643 0.526317 F\n0.269353 0.504837 0.718845 F\n0.730647 0.004837 0.781155 F\n0.220659 0.190643 0.973683 F\n0.161164 0.749626 0.973943 F\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.246260 0.522618 0.249646 Rb\n0.753740 0.022618 0.250354 Rb\n0.246260 0.977382 0.749646 Rb\n0.753740 0.477382 0.750354 Rb\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.06252762382175929,
"volume": 319.8586285161232,
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"formula_full": "K2 Rb4 Cr2 F12",
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"spacegroup": 14
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{
"id": "oqmd-1759119",
"created_at": "2022-09-04T16:03:14.603626Z",
"updated_at": "2022-09-04T16:03:14.603662Z",
"structure_string": "Sr4 Gd2 Sb2 O12\n1.0\n5.819431 0.000000 0.000000\n0.000000 5.896785 0.000000\n-5.776628 0.000000 8.273536\nGd O Sb Sr\n2 12 2 4\ndirect\n0.500000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.769010 0.696291 0.043305 O\n0.853091 0.224401 0.045276 O\n0.317622 0.523151 0.234133 O\n0.682378 0.023151 0.265867 O\n0.146909 0.724401 0.454724 O\n0.230990 0.196291 0.456695 O\n0.769010 0.803709 0.543305 O\n0.853091 0.275599 0.545276 O\n0.317622 0.976849 0.734133 O\n0.682378 0.476849 0.765867 O\n0.146909 0.775599 0.954724 O\n0.230990 0.303709 0.956695 O\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.239812 0.962278 0.249285 Sr\n0.760188 0.462278 0.250715 Sr\n0.239812 0.537722 0.749285 Sr\n0.760188 0.037722 0.750715 Sr\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Sr4 Gd2 Sb2 O12",
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},
{
"id": "oqmd-1758999",
"created_at": "2022-09-04T16:03:14.600311Z",
"updated_at": "2022-09-04T16:03:14.600329Z",
"structure_string": "Nd4 Ni2 Ir2 O12\n1.0\n5.447590 0.000000 0.000000\n0.000000 5.702728 0.000000\n-5.436882 0.000000 7.772509\nIr Nd Ni O\n2 4 2 12\ndirect\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.230934 0.935312 0.249081 Nd\n0.769066 0.435312 0.250919 Nd\n0.230934 0.564688 0.749081 Nd\n0.769066 0.064688 0.750919 Nd\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.744593 0.702851 0.051033 O\n0.852421 0.201300 0.051342 O\n0.649716 0.026999 0.249456 O\n0.350284 0.526999 0.250544 O\n0.147579 0.701300 0.448658 O\n0.255407 0.202851 0.448967 O\n0.744593 0.797149 0.551033 O\n0.852421 0.298700 0.551342 O\n0.649716 0.473001 0.749456 O\n0.350284 0.973001 0.750544 O\n0.147579 0.798700 0.948658 O\n0.255407 0.297149 0.948967 O\n",
"nsites": 20,
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"volume": 241.4617285834704,
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"formula_full": "Nd4 Ni2 Ir2 O12",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T16:03:14.599768Z",
"updated_at": "2022-09-04T16:03:14.599800Z",
"structure_string": "K2 Sc2 Tl4 F12\n1.0\n6.243176 0.000000 0.000000\n0.000000 6.191060 0.000000\n-6.230209 0.000000 8.807769\nF K Sc Tl\n12 2 2 4\ndirect\n0.776059 0.817779 0.038023 F\n0.863985 0.268169 0.039121 F\n0.297454 0.984891 0.222244 F\n0.702546 0.484891 0.277756 F\n0.136015 0.768169 0.460879 F\n0.223941 0.317779 0.461977 F\n0.776059 0.682221 0.538023 F\n0.863985 0.231831 0.539121 F\n0.297454 0.515109 0.722244 F\n0.702546 0.015109 0.777756 F\n0.136015 0.731831 0.960879 F\n0.223941 0.182221 0.961977 F\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.246436 0.525041 0.249731 Tl\n0.753564 0.025041 0.250269 Tl\n0.246436 0.974959 0.749731 Tl\n0.753564 0.474959 0.750269 Tl\n",
"nsites": 20,
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"elements": [
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"volume": 340.4368058517458,
"volume_molar": 10.250791823620025,
"formula_full": "K2 Sc2 Tl4 F12",
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"spacegroup": 14
},
{
"id": "oqmd-1758927",
"created_at": "2022-09-04T16:03:14.599195Z",
"updated_at": "2022-09-04T16:03:14.599220Z",
"structure_string": "Sr4 Tm2 Ru2 O12\n1.0\n5.794418 0.000000 0.000000\n0.000000 8.193015 0.000000\n0.000000 0.000000 5.785897\nO Ru Sr Tm\n12 2 4 2\ndirect\n0.997337 0.238142 0.002916 O\n0.002663 0.761858 0.002916 O\n0.237946 0.000729 0.241302 O\n0.762054 0.999271 0.241302 O\n0.737834 0.498767 0.265062 O\n0.262166 0.501233 0.265062 O\n0.497337 0.261858 0.502916 O\n0.502663 0.738142 0.502916 O\n0.737946 0.499271 0.741302 O\n0.262054 0.500729 0.741302 O\n0.237834 0.001233 0.765062 O\n0.762166 0.998767 0.765062 O\n0.000000 0.000000 0.003149 Ru\n0.500000 0.500000 0.503149 Ru\n0.504318 0.250241 0.003693 Sr\n0.495682 0.749759 0.003693 Sr\n0.004318 0.249759 0.503693 Sr\n0.995682 0.750241 0.503693 Sr\n0.000000 0.500000 0.003107 Tm\n0.500000 0.000000 0.503107 Tm\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Ru-Sr-Tm",
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"density_atomic": 0.07281246371314984,
"volume": 274.6782484766825,
"volume_molar": 8.270755380184188,
"formula_full": "Sr4 Tm2 Ru2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "oqmd-1758965",
"created_at": "2022-09-04T16:03:14.598580Z",
"updated_at": "2022-09-04T16:03:14.598613Z",
"structure_string": "Sr4 Sm2 Ir2 O12\n1.0\n5.807254 0.000000 0.000000\n0.000000 5.913765 0.000000\n-5.731748 0.000000 8.269277\nIr O Sm Sr\n2 12 2 4\ndirect\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.768094 0.807309 0.041831 O\n0.857502 0.272989 0.046042 O\n0.313804 0.976193 0.231464 O\n0.686196 0.476193 0.268536 O\n0.142498 0.772989 0.453958 O\n0.231906 0.307309 0.458169 O\n0.768094 0.692691 0.541831 O\n0.857502 0.227011 0.546042 O\n0.313804 0.523807 0.731464 O\n0.686196 0.023807 0.768536 O\n0.142498 0.727011 0.953958 O\n0.231906 0.192691 0.958169 O\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.238547 0.543534 0.249919 Sr\n0.761453 0.043534 0.250081 Sr\n0.238547 0.956466 0.749919 Sr\n0.761453 0.456466 0.750081 Sr\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ir-O-Sm-Sr",
"density": 7.178158338438007,
"density_atomic": 0.07042511604761321,
"volume": 283.9895923846024,
"volume_molar": 8.5511264985755,
"formula_full": "Sr4 Sm2 Ir2 O12",
"formula_reduced": "Sr2SmIrO6",
"formula_anonymous": "ABC2D6",
"formation_energy": -2.562656596277252,
"spacegroup": 14
}
]
}