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{
"id": "oqmd-1759055",
"created_at": "2022-09-04T16:03:14.726127Z",
"updated_at": "2022-09-04T16:03:14.726148Z",
"structure_string": "Gd4 Ti2 Mn2 O12\n1.0\n5.369885 0.000000 0.000000\n0.000000 5.708839 0.000000\n-5.315003 0.000000 7.758603\nGd Mn O Ti\n4 2 12 2\ndirect\n0.228781 0.931906 0.247775 Gd\n0.771219 0.431906 0.252225 Gd\n0.228781 0.568094 0.747775 Gd\n0.771219 0.068094 0.752225 Gd\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.854528 0.182937 0.056178 O\n0.743247 0.706805 0.065423 O\n0.619969 0.046883 0.239091 O\n0.380031 0.546883 0.260909 O\n0.256753 0.206805 0.434577 O\n0.145472 0.682937 0.443822 O\n0.854528 0.317063 0.556178 O\n0.743247 0.793195 0.565423 O\n0.619969 0.453117 0.739091 O\n0.380031 0.953117 0.760909 O\n0.256753 0.293195 0.934577 O\n0.145472 0.817063 0.943822 O\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n",
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{
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"created_at": "2022-09-04T16:03:14.724379Z",
"updated_at": "2022-09-04T16:03:14.724411Z",
"structure_string": "La4 Tm2 Rh2 O12\n1.0\n5.678758 0.000000 0.000000\n0.000000 5.847208 0.000000\n-5.591494 0.000000 8.092845\nLa O Rh Tm\n4 12 2 2\ndirect\n0.234912 0.945699 0.248922 La\n0.765088 0.445699 0.251078 La\n0.234912 0.554301 0.748922 La\n0.765088 0.054301 0.751078 La\n0.864446 0.205515 0.053812 O\n0.759442 0.695248 0.054345 O\n0.348014 0.534740 0.242280 O\n0.651986 0.034740 0.257720 O\n0.240558 0.195248 0.445655 O\n0.135554 0.705515 0.446188 O\n0.864446 0.294485 0.553812 O\n0.759442 0.804752 0.554345 O\n0.348014 0.965260 0.742280 O\n0.651986 0.465260 0.757720 O\n0.240558 0.304752 0.945655 O\n0.135554 0.794485 0.946188 O\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n",
"nsites": 20,
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"volume": 268.72194067134757,
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"formula_full": "La4 Tm2 Rh2 O12",
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"spacegroup": 14
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{
"id": "oqmd-1759194",
"created_at": "2022-09-04T16:03:14.723797Z",
"updated_at": "2022-09-04T16:03:14.723824Z",
"structure_string": "Tb4 V2 Ni2 O12\n1.0\n5.264553 0.000000 0.000000\n0.000000 5.606694 0.000000\n-5.184216 0.000000 7.475573\nNi O Tb V\n2 12 4 2\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.856318 0.191051 0.052737 O\n0.745440 0.702593 0.058420 O\n0.632658 0.031921 0.240777 O\n0.367342 0.531921 0.259223 O\n0.254560 0.202593 0.441580 O\n0.143682 0.691051 0.447263 O\n0.856318 0.308949 0.552737 O\n0.745440 0.797407 0.558420 O\n0.632658 0.468079 0.740777 O\n0.367342 0.968079 0.759223 O\n0.254560 0.297407 0.941580 O\n0.143682 0.808949 0.947263 O\n0.226019 0.927906 0.248808 Tb\n0.773981 0.427906 0.251192 Tb\n0.226019 0.572094 0.748808 Tb\n0.773981 0.072094 0.751192 Tb\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ni-O-Tb-V",
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"density_atomic": 0.09063942727020703,
"volume": 220.65452753113274,
"volume_molar": 6.644063120618883,
"formula_full": "Tb4 V2 Ni2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "oqmd-1759120",
"created_at": "2022-09-04T16:03:14.723415Z",
"updated_at": "2022-09-04T16:03:14.723442Z",
"structure_string": "Sr4 Pr2 Ru2 O12\n1.0\n5.831564 0.000000 0.000000\n0.000000 5.943921 0.000000\n-5.739217 0.000000 8.293069\nO Pr Ru Sr\n12 2 2 4\ndirect\n0.276570 0.813724 0.048639 O\n0.372404 0.274662 0.052003 O\n0.821958 0.969081 0.226924 O\n0.178042 0.469081 0.273076 O\n0.627596 0.774662 0.447997 O\n0.723430 0.313724 0.451361 O\n0.276570 0.686276 0.548639 O\n0.372404 0.225338 0.552003 O\n0.821958 0.530919 0.726924 O\n0.178042 0.030919 0.773076 O\n0.627596 0.725338 0.947997 O\n0.723430 0.186276 0.951361 O\n0.000000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.736383 0.547642 0.248585 Sr\n0.263617 0.047642 0.251415 Sr\n0.736383 0.952358 0.748585 Sr\n0.263617 0.452358 0.751415 Sr\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.929311634800349,
"density_atomic": 0.06957554900730611,
"volume": 287.4573077087729,
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"formula_full": "Sr4 Pr2 Ru2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "oqmd-1758895",
"created_at": "2022-09-04T16:03:14.719179Z",
"updated_at": "2022-09-04T16:03:14.719205Z",
"structure_string": "Na2 Tb2 Zn2 W2 O12\n1.0\n5.365108 0.000000 0.000000\n0.000000 5.544789 0.000000\n-0.027323 0.000000 7.805808\nNa O Tb W Zn\n2 12 2 2 2\ndirect\n0.750506 0.187689 0.001145 Na\n0.249494 0.687689 0.998855 Na\n0.829344 0.758401 0.011095 O\n0.581694 0.419777 0.214600 O\n0.439276 0.898161 0.220870 O\n0.032946 0.529354 0.314398 O\n0.936835 0.001745 0.315135 O\n0.642744 0.689497 0.494949 O\n0.357256 0.189497 0.505051 O\n0.063165 0.501745 0.684865 O\n0.967054 0.029354 0.685602 O\n0.560724 0.398161 0.779130 O\n0.418306 0.919777 0.785400 O\n0.170656 0.258401 0.988905 O\n0.233217 0.788945 0.498818 Tb\n0.766783 0.288945 0.501182 Tb\n0.736653 0.725318 0.236485 W\n0.263347 0.225318 0.763515 W\n0.251171 0.236710 0.245330 Zn\n0.748829 0.736710 0.754670 Zn\n",
"nsites": 20,
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"formula_full": "Na2 Tb2 Zn2 W2 O12",
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"spacegroup": 4
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{
"id": "oqmd-1758858",
"created_at": "2022-09-04T16:03:14.716521Z",
"updated_at": "2022-09-04T16:03:14.716541Z",
"structure_string": "Na2 La2 Fe2 W2 O12\n1.0\n5.541610 0.000000 0.000000\n0.000000 5.519644 0.000000\n-0.041302 0.000000 7.979492\nFe La Na O W\n2 2 2 12 2\ndirect\n0.249493 0.749762 0.258039 Fe\n0.750507 0.249762 0.741961 Fe\n0.255906 0.282936 0.002478 La\n0.744094 0.782936 0.997522 La\n0.245679 0.217715 0.498280 Na\n0.754321 0.717715 0.501720 Na\n0.830800 0.227560 0.010712 O\n0.545778 0.514505 0.198467 O\n0.478128 0.033650 0.199534 O\n0.033994 0.438272 0.282571 O\n0.935165 0.953200 0.286117 O\n0.664903 0.270885 0.488263 O\n0.335097 0.770885 0.511737 O\n0.064835 0.453200 0.713883 O\n0.966006 0.938272 0.717429 O\n0.521872 0.533650 0.800466 O\n0.454222 0.014505 0.801533 O\n0.169200 0.727560 0.989288 O\n0.754245 0.244916 0.268832 W\n0.245755 0.744916 0.731168 W\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na2 La2 Fe2 W2 O12",
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},
{
"id": "oqmd-1759026",
"created_at": "2022-09-04T16:03:14.711843Z",
"updated_at": "2022-09-04T16:03:14.711862Z",
"structure_string": "Ba4 Tb2 Ir2 O12\n1.0\n5.930477 0.000000 0.000000\n0.000000 5.930571 0.000000\n-5.926759 0.000000 8.386407\nBa Ir O Tb\n4 2 12 2\ndirect\n0.750195 0.499710 0.249992 Ba\n0.249805 0.999710 0.250008 Ba\n0.750195 0.000290 0.749992 Ba\n0.249805 0.500290 0.750008 Ba\n0.000000 0.500000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.763134 0.733259 0.001353 O\n0.768520 0.261689 0.001695 O\n0.238951 0.501093 0.235770 O\n0.761049 0.001093 0.264230 O\n0.231480 0.761689 0.498305 O\n0.236866 0.233259 0.498647 O\n0.763134 0.766741 0.501353 O\n0.768520 0.238311 0.501695 O\n0.238951 0.998907 0.735770 O\n0.761049 0.498907 0.764230 O\n0.231480 0.738311 0.998305 O\n0.236866 0.266741 0.998647 O\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n",
"nsites": 20,
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"formula_full": "Ba4 Tb2 Ir2 O12",
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"spacegroup": 225
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{
"id": "oqmd-1759181",
"created_at": "2022-09-04T16:03:14.711793Z",
"updated_at": "2022-09-04T16:03:14.711823Z",
"structure_string": "Ce4 Mn2 V2 O12\n1.0\n5.578459 0.000000 0.000000\n0.000000 5.636124 0.000000\n-5.546433 0.000000 7.927733\nCe Mn O V\n4 2 12 2\ndirect\n0.239716 0.950326 0.249888 Ce\n0.760284 0.450326 0.250112 Ce\n0.239716 0.549674 0.749888 Ce\n0.760284 0.049674 0.750112 Ce\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.761943 0.694634 0.044113 O\n0.854141 0.218665 0.050739 O\n0.329702 0.519725 0.240165 O\n0.670298 0.019725 0.259835 O\n0.145859 0.718665 0.449261 O\n0.238057 0.194634 0.455887 O\n0.761943 0.805366 0.544113 O\n0.854141 0.281335 0.550739 O\n0.329702 0.980275 0.740165 O\n0.670298 0.480275 0.759835 O\n0.145859 0.781335 0.949261 O\n0.238057 0.305366 0.955887 O\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08023912714863765,
"volume": 249.25495466758167,
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"formula_full": "Ce4 Mn2 V2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "oqmd-1758893",
"created_at": "2022-09-04T16:03:14.710070Z",
"updated_at": "2022-09-04T16:03:14.710100Z",
"structure_string": "Na2 Tb2 Mn2 Ir2 O12\n1.0\n5.354872 0.000000 0.000000\n0.000000 5.529238 0.000000\n-0.021931 0.000000 7.744556\nIr Mn Na O Tb\n2 2 2 12 2\ndirect\n0.241014 0.725406 0.244267 Ir\n0.758986 0.225406 0.755733 Ir\n0.755466 0.231363 0.234328 Mn\n0.244534 0.731363 0.765672 Mn\n0.247105 0.183584 0.000293 Na\n0.752895 0.683584 0.999707 Na\n0.338558 0.764896 0.010015 O\n0.078539 0.411684 0.216301 O\n0.930999 0.901813 0.220232 O\n0.538837 0.521840 0.313140 O\n0.447780 0.011043 0.314373 O\n0.146461 0.694940 0.497783 O\n0.853539 0.194940 0.502217 O\n0.552220 0.511043 0.685627 O\n0.461163 0.021840 0.686860 O\n0.069001 0.401813 0.779768 O\n0.921461 0.911684 0.783699 O\n0.661442 0.264896 0.989985 O\n0.731735 0.789029 0.499007 Tb\n0.268265 0.289029 0.500993 Tb\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Na2 Tb2 Mn2 Ir2 O12",
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"spacegroup": 4
},
{
"id": "oqmd-1758849",
"created_at": "2022-09-04T16:03:14.710034Z",
"updated_at": "2022-09-04T16:03:14.710061Z",
"structure_string": "Na2 La2 Hg2 W2 O12\n1.0\n4.021195 -4.067125 0.000000\n4.021195 4.067125 0.000000\n-0.035414 0.000000 8.303704\nHg La Na O W\n2 2 2 12 2\ndirect\n0.244745 0.244745 0.217445 Hg\n0.755255 0.755255 0.782555 Hg\n0.747782 0.252218 0.500000 La\n0.252218 0.747782 0.500000 La\n0.747449 0.252551 0.000000 Na\n0.252551 0.747449 0.000000 Na\n0.834629 0.834629 0.044376 O\n0.528699 0.528699 0.174718 O\n0.983515 0.518105 0.294552 O\n0.518105 0.983515 0.294552 O\n0.981068 0.981068 0.335331 O\n0.668604 0.668604 0.483378 O\n0.331396 0.331396 0.516622 O\n0.018932 0.018932 0.664669 O\n0.481895 0.016485 0.705448 O\n0.016485 0.481895 0.705448 O\n0.471301 0.471301 0.825282 O\n0.165371 0.165371 0.955624 O\n0.747855 0.747855 0.252165 W\n0.252145 0.252145 0.747835 W\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na2 La2 Hg2 W2 O12",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 12
},
{
"id": "oqmd-1759049",
"created_at": "2022-09-04T16:03:14.708871Z",
"updated_at": "2022-09-04T16:03:14.708897Z",
"structure_string": "Sm4 Mn2 Fe2 O12\n1.0\n5.382608 0.000000 0.000000\n0.000000 5.743276 0.000000\n-5.355068 0.000000 7.626971\nFe Mn O Sm\n2 2 12 4\ndirect\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.848553 0.192795 0.048927 O\n0.759809 0.683701 0.053623 O\n0.646862 0.027736 0.246360 O\n0.353138 0.527736 0.253640 O\n0.240191 0.183701 0.446377 O\n0.151447 0.692795 0.451073 O\n0.848553 0.307205 0.548927 O\n0.759809 0.816299 0.553623 O\n0.646862 0.472264 0.746360 O\n0.353138 0.972264 0.753640 O\n0.240191 0.316299 0.946377 O\n0.151447 0.807205 0.951073 O\n0.232606 0.929468 0.249923 Sm\n0.767394 0.429468 0.250077 Sm\n0.232606 0.570532 0.749923 Sm\n0.767394 0.070532 0.750077 Sm\n",
"nsites": 20,
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"volume": 235.77868160292667,
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"formula_full": "Sm4 Mn2 Fe2 O12",
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{
"id": "oqmd-1759022",
"created_at": "2022-09-04T16:03:14.703126Z",
"updated_at": "2022-09-04T16:03:14.703153Z",
"structure_string": "Ba4 Dy2 Ir2 O12\n1.0\n5.917256 0.000000 0.000000\n0.000000 5.917242 0.000000\n-5.914172 0.000000 8.368082\nBa Dy Ir O\n4 2 2 12\ndirect\n0.250183 0.999719 0.249993 Ba\n0.749817 0.499719 0.250007 Ba\n0.250183 0.500281 0.749993 Ba\n0.749817 0.000281 0.750007 Ba\n0.000000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.262601 0.233829 0.001354 O\n0.267941 0.761167 0.001694 O\n0.739464 0.001043 0.236309 O\n0.260536 0.501043 0.263691 O\n0.732059 0.261167 0.498306 O\n0.737399 0.733829 0.498646 O\n0.262601 0.266171 0.501354 O\n0.267941 0.738833 0.501694 O\n0.739464 0.498957 0.736309 O\n0.260536 0.998957 0.763691 O\n0.732059 0.238833 0.998306 O\n0.737399 0.766171 0.998646 O\n",
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"volume": 292.998648506032,
"volume_molar": 8.822395518965441,
"formula_full": "Ba4 Dy2 Ir2 O12",
"formula_reduced": "Ba2DyIrO6",
"formula_anonymous": "ABC2D6",
"formation_energy": -2.6122036431939195,
"spacegroup": 225
}
]
}