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{
"id": "oqmd-1758864",
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"structure_string": "Na2 Eu2 Mn2 W2 O12\n1.0\n5.494763 0.000000 0.000000\n0.000000 5.519056 0.000000\n-0.064304 0.000000 7.548985\nEu Mn Na O W\n2 2 2 12 2\ndirect\n0.255195 0.278790 0.499587 Eu\n0.744805 0.778790 0.500413 Eu\n0.749746 0.248470 0.252195 Mn\n0.250254 0.748470 0.747805 Mn\n0.752681 0.719148 0.000563 Na\n0.247319 0.219148 0.999437 Na\n0.678226 0.262081 0.004118 O\n0.053050 0.461376 0.220217 O\n0.970775 0.945287 0.220902 O\n0.522047 0.531152 0.292544 O\n0.460946 0.011196 0.294767 O\n0.819404 0.230375 0.496464 O\n0.180596 0.730375 0.503536 O\n0.539054 0.511196 0.705233 O\n0.477953 0.031152 0.707456 O\n0.029225 0.445287 0.779098 O\n0.946950 0.961376 0.779783 O\n0.321774 0.762081 0.995882 O\n0.249664 0.745526 0.237919 W\n0.750336 0.245526 0.762081 W\n",
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{
"id": "oqmd-1758830",
"created_at": "2022-09-04T16:03:14.196899Z",
"updated_at": "2022-09-04T16:03:14.196936Z",
"structure_string": "Na2 La2 Cu2 Te2 O12\n1.0\n5.653043 0.000000 0.000000\n0.000000 5.580051 0.000000\n-0.036832 0.000000 7.613418\nCu La Na O Te\n2 2 2 12 2\ndirect\n0.744629 0.250000 0.237629 Cu\n0.255371 0.750000 0.762371 Cu\n0.242290 0.250000 0.497631 La\n0.757710 0.750000 0.502369 La\n0.766484 0.750000 0.000162 Na\n0.233516 0.250000 0.999838 Na\n0.350783 0.750000 0.001367 O\n0.019917 0.505279 0.225705 O\n0.019917 0.994721 0.225705 O\n0.491669 0.510934 0.304353 O\n0.491669 0.989066 0.304353 O\n0.816772 0.250000 0.496365 O\n0.183228 0.750000 0.503635 O\n0.508331 0.010934 0.695647 O\n0.508331 0.489066 0.695647 O\n0.980083 0.005279 0.774295 O\n0.980083 0.494721 0.774295 O\n0.649217 0.250000 0.998633 O\n0.256287 0.750000 0.238973 Te\n0.743713 0.250000 0.761027 Te\n",
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"formula_full": "Na2 La2 Cu2 Te2 O12",
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{
"id": "oqmd-1758915",
"created_at": "2022-09-04T16:03:14.196577Z",
"updated_at": "2022-09-04T16:03:14.196596Z",
"structure_string": "Ca4 Tm2 Nb2 O12\n1.0\n5.843952 0.000000 0.000000\n0.000000 8.072875 0.000000\n0.000000 0.000000 5.562510\nCa Nb O Tm\n4 2 12 2\ndirect\n0.543640 0.247931 0.015436 Ca\n0.456360 0.752069 0.015436 Ca\n0.043640 0.252069 0.515436 Ca\n0.956360 0.747931 0.515436 Ca\n0.000000 0.000000 0.001636 Nb\n0.500000 0.500000 0.501636 Nb\n0.794089 0.055011 0.280909 O\n0.205911 0.944989 0.280909 O\n0.776255 0.439728 0.311792 O\n0.223745 0.560272 0.311792 O\n0.419599 0.260981 0.405133 O\n0.580401 0.739019 0.405133 O\n0.294089 0.444989 0.780909 O\n0.705911 0.555011 0.780909 O\n0.276255 0.060272 0.811792 O\n0.723745 0.939728 0.811792 O\n0.919599 0.239019 0.905133 O\n0.080401 0.760981 0.905133 O\n0.000000 0.500000 0.004019 Tm\n0.500000 0.000000 0.504019 Tm\n",
"nsites": 20,
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{
"id": "oqmd-1758918",
"created_at": "2022-09-04T16:03:14.196136Z",
"updated_at": "2022-09-04T16:03:14.196155Z",
"structure_string": "Sr4 Eu2 Nb2 O12\n1.0\n6.110654 0.000000 0.000000\n0.000000 8.288845 0.000000\n0.000000 0.000000 5.783883\nEu Nb O Sr\n2 2 12 4\ndirect\n0.500000 0.500000 0.007503 Eu\n0.000000 0.000000 0.507503 Eu\n0.000000 0.500000 0.484948 Nb\n0.500000 0.000000 0.984948 Nb\n0.326132 0.025814 0.289295 O\n0.673868 0.974186 0.289295 O\n0.277724 0.455848 0.326142 O\n0.722276 0.544152 0.326142 O\n0.941229 0.269098 0.410686 O\n0.058771 0.730902 0.410686 O\n0.826132 0.474186 0.789295 O\n0.173868 0.525814 0.789295 O\n0.777724 0.044152 0.826142 O\n0.222276 0.955848 0.826142 O\n0.441229 0.230902 0.910686 O\n0.558771 0.769098 0.910686 O\n0.545034 0.252371 0.493750 Sr\n0.454966 0.747629 0.493750 Sr\n0.045034 0.247629 0.993750 Sr\n0.954966 0.752371 0.993750 Sr\n",
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{
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"created_at": "2022-09-04T16:03:14.189388Z",
"updated_at": "2022-09-04T16:03:14.189414Z",
"structure_string": "Rb4 Pd4 Br12\n1.0\n7.433086 0.000000 0.000000\n0.000000 10.541708 0.000000\n0.000000 0.000000 7.436363\nBr Pd Rb\n12 4 4\ndirect\n0.500644 0.250000 0.002517 Br\n0.758295 0.501369 0.242820 Br\n0.758295 0.998631 0.242820 Br\n0.258295 0.501369 0.257180 Br\n0.258295 0.998631 0.257180 Br\n0.000644 0.250000 0.497483 Br\n0.999356 0.750000 0.502517 Br\n0.741705 0.001369 0.742820 Br\n0.741705 0.498631 0.742820 Br\n0.241705 0.001369 0.757180 Br\n0.241705 0.498631 0.757180 Br\n0.499356 0.750000 0.997483 Br\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000203 0.250000 0.000808 Rb\n0.500203 0.250000 0.499192 Rb\n0.499797 0.750000 0.500808 Rb\n0.999797 0.750000 0.999192 Rb\n",
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{
"id": "oqmd-1758857",
"created_at": "2022-09-04T16:03:14.187047Z",
"updated_at": "2022-09-04T16:03:14.187072Z",
"structure_string": "Na2 La2 Cu2 W2 O12\n1.0\n5.579047 0.000000 0.000000\n0.000000 5.598939 0.000000\n-0.079905 0.000000 7.699521\nCu La Na O W\n2 2 2 12 2\ndirect\n0.248765 0.752798 0.249818 Cu\n0.751235 0.252798 0.750182 Cu\n0.744901 0.781187 0.001249 La\n0.255099 0.281187 0.998751 La\n0.249474 0.219108 0.497838 Na\n0.750526 0.719108 0.502162 Na\n0.171843 0.725386 0.001515 O\n0.545056 0.505674 0.199208 O\n0.478414 0.037770 0.201818 O\n0.026928 0.437996 0.280838 O\n0.932016 0.959901 0.283486 O\n0.326752 0.767637 0.495968 O\n0.673248 0.267637 0.504032 O\n0.067984 0.459901 0.716514 O\n0.973072 0.937996 0.719162 O\n0.521586 0.537770 0.798182 O\n0.454944 0.005674 0.800792 O\n0.828157 0.225386 0.998485 O\n0.751955 0.245943 0.273884 W\n0.248045 0.745943 0.726116 W\n",
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{
"id": "oqmd-1758826",
"created_at": "2022-09-04T16:03:14.186455Z",
"updated_at": "2022-09-04T16:03:14.186478Z",
"structure_string": "Na2 Ce2 Mg2 Te2 O12\n1.0\n5.562374 0.000000 0.000000\n0.000000 5.511040 0.000000\n-0.040267 0.000000 7.837304\nCe Mg Na O Te\n2 2 2 12 2\ndirect\n0.255494 0.250000 0.499396 Ce\n0.744506 0.750000 0.500604 Ce\n0.752608 0.250000 0.232093 Mg\n0.247392 0.750000 0.767907 Mg\n0.264772 0.250000 0.000255 Na\n0.735228 0.750000 0.999745 Na\n0.163788 0.750000 0.010924 O\n0.485730 0.503001 0.231891 O\n0.485730 0.996999 0.231891 O\n0.003407 0.506507 0.300839 O\n0.003407 0.993493 0.300839 O\n0.309071 0.750000 0.494367 O\n0.690929 0.250000 0.505633 O\n0.996593 0.006507 0.699161 O\n0.996593 0.493493 0.699161 O\n0.514270 0.003001 0.768109 O\n0.514270 0.496999 0.768109 O\n0.836212 0.250000 0.989076 O\n0.243745 0.750000 0.242392 Te\n0.756255 0.250000 0.757608 Te\n",
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{
"id": "oqmd-1758922",
"created_at": "2022-09-04T16:03:14.185122Z",
"updated_at": "2022-09-04T16:03:14.185154Z",
"structure_string": "Sr4 Tb2 Nb2 O12\n1.0\n5.936805 0.000000 0.000000\n0.000000 8.357277 0.000000\n0.000000 0.000000 5.907039\nNb O Sr Tb\n2 12 4 2\ndirect\n0.000000 0.000000 0.003391 Nb\n0.500000 0.500000 0.503391 Nb\n0.771688 0.004171 0.250462 O\n0.228312 0.995829 0.250462 O\n0.747455 0.490785 0.275558 O\n0.252545 0.509215 0.275558 O\n0.487102 0.262389 0.481856 O\n0.512898 0.737611 0.481856 O\n0.271688 0.495829 0.750462 O\n0.728312 0.504171 0.750462 O\n0.247455 0.009215 0.775558 O\n0.752545 0.990785 0.775558 O\n0.987102 0.237611 0.981856 O\n0.012898 0.762389 0.981856 O\n0.514283 0.249756 0.004601 Sr\n0.485717 0.750244 0.004601 Sr\n0.014283 0.250244 0.504601 Sr\n0.985717 0.749756 0.504601 Sr\n0.000000 0.500000 0.003856 Tb\n0.500000 0.000000 0.503856 Tb\n",
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{
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"created_at": "2022-09-04T16:03:14.183261Z",
"updated_at": "2022-09-04T16:03:14.183293Z",
"structure_string": "Ca4 Fe4 S12\n1.0\n6.531939 0.000000 0.000000\n0.000000 9.024737 0.000000\n0.000000 0.000000 6.222507\nCa Fe S\n4 4 12\ndirect\n0.903442 0.250000 0.035786 Ca\n0.403442 0.250000 0.464214 Ca\n0.596558 0.750000 0.535786 Ca\n0.096558 0.750000 0.964214 Ca\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.502805 0.750000 0.099496 S\n0.192186 0.044336 0.185649 S\n0.192186 0.455664 0.185649 S\n0.692186 0.044336 0.314351 S\n0.692186 0.455664 0.314351 S\n0.002805 0.750000 0.400504 S\n0.997195 0.250000 0.599496 S\n0.307814 0.544336 0.685649 S\n0.307814 0.955664 0.685649 S\n0.807814 0.544336 0.814351 S\n0.807814 0.955664 0.814351 S\n0.497195 0.250000 0.900504 S\n",
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{
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"created_at": "2022-09-04T16:03:14.181264Z",
"updated_at": "2022-09-04T16:03:14.181285Z",
"structure_string": "Ca4 Ce2 Sb2 O12\n1.0\n5.681348 0.000000 0.000000\n0.000000 5.959646 0.000000\n-5.654492 0.000000 8.232978\nCa Ce O Sb\n4 2 12 2\ndirect\n0.760045 0.552283 0.244061 Ca\n0.239955 0.052283 0.255939 Ca\n0.760045 0.947717 0.744061 Ca\n0.239955 0.447717 0.755939 Ca\n0.500000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.769622 0.325595 0.056452 O\n0.913994 0.779860 0.079597 O\n0.352048 0.431432 0.223735 O\n0.647952 0.931432 0.276265 O\n0.086006 0.279860 0.420403 O\n0.230378 0.825595 0.443548 O\n0.769622 0.174405 0.556452 O\n0.913994 0.720140 0.579597 O\n0.352048 0.068568 0.723735 O\n0.647952 0.568568 0.776265 O\n0.086006 0.220140 0.920403 O\n0.230378 0.674405 0.943548 O\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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{
"id": "oqmd-1758841",
"created_at": "2022-09-04T16:03:14.180998Z",
"updated_at": "2022-09-04T16:03:14.181024Z",
"structure_string": "Na2 La2 Ti2 W2 O12\n1.0\n3.895215 -3.950471 0.000000\n3.895215 3.950471 0.000000\n-0.019484 0.000000 7.788754\nLa Na O Ti W\n2 2 12 2 2\ndirect\n0.748754 0.251246 0.000000 La\n0.251246 0.748754 0.000000 La\n0.749305 0.250695 0.500000 Na\n0.250695 0.749305 0.500000 Na\n0.295163 0.295163 0.000483 O\n0.001650 0.001650 0.195353 O\n0.499008 0.001193 0.238559 O\n0.001193 0.499008 0.238559 O\n0.499337 0.499337 0.286526 O\n0.207338 0.207338 0.497712 O\n0.792662 0.792662 0.502288 O\n0.500663 0.500663 0.713474 O\n0.998807 0.500992 0.761441 O\n0.500992 0.998807 0.761441 O\n0.998350 0.998350 0.804647 O\n0.704837 0.704837 0.999517 O\n0.749014 0.749014 0.257735 Ti\n0.250986 0.250986 0.742265 Ti\n0.252169 0.252169 0.258221 W\n0.747831 0.747831 0.741779 W\n",
"nsites": 20,
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"spacegroup": 12
},
{
"id": "oqmd-1758595",
"created_at": "2022-09-04T16:03:14.177443Z",
"updated_at": "2022-09-04T16:03:14.177473Z",
"structure_string": "Rb4 Hg4 Br12\n1.0\n8.164448 0.000000 0.000000\n0.000000 11.344178 0.000000\n0.000000 0.000000 7.549370\nBr Hg Rb\n12 4 4\ndirect\n0.510127 0.250000 0.073151 Br\n0.174615 0.540188 0.212749 Br\n0.174615 0.959812 0.212749 Br\n0.674615 0.540188 0.287251 Br\n0.674615 0.959812 0.287251 Br\n0.010127 0.250000 0.426849 Br\n0.989873 0.750000 0.573151 Br\n0.325385 0.040188 0.712749 Br\n0.325385 0.459812 0.712749 Br\n0.825385 0.040188 0.787251 Br\n0.825385 0.459812 0.787251 Br\n0.489873 0.750000 0.926849 Br\n0.500000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.913393 0.750000 0.022293 Rb\n0.413393 0.750000 0.477707 Rb\n0.586607 0.250000 0.522293 Rb\n0.086607 0.250000 0.977707 Rb\n",
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"formula_full": "Rb4 Hg4 Br12",
"formula_reduced": "RbHgBr3",
"formula_anonymous": "ABC3",
"formation_energy": -1.165986618442755,
"spacegroup": 62
}
]
}