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{
"id": "oqmd-691912",
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"structure_string": "Eu4 Be4 O11\n1.0\n5.849211 -0.025877 -0.001624\n-0.022056 5.067624 0.019417\n-0.003011 0.024301 6.960741\nBe Eu O\n4 4 11\ndirect\n0.410563 0.481390 0.253825 Be\n0.112973 0.975864 0.255999 Be\n0.894330 0.017121 0.753398 Be\n0.598431 0.525349 0.754463 Be\n0.498429 0.027485 0.010355 Eu\n0.975093 0.483824 0.014719 Eu\n0.975706 0.484139 0.490885 Eu\n0.500135 0.023207 0.499530 Eu\n0.873624 0.923188 0.145139 O\n0.656635 0.393548 0.251852 O\n0.223302 0.255680 0.255448 O\n0.297503 0.754703 0.259524 O\n0.872029 0.922529 0.363978 O\n0.133538 0.085144 0.648880 O\n0.356325 0.580907 0.652653 O\n0.780752 0.745950 0.749819 O\n0.716073 0.250543 0.752803 O\n0.127688 0.073912 0.867619 O\n0.367169 0.569868 0.875821 O\n",
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{
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"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n6.326850 0.011231 0.059124\n0.009756 6.328888 -0.059093\n-0.414565 -1.960695 6.162392\nCa H O P V\n1 8 14 2 2\ndirect\n0.645740 0.907503 0.490902 Ca\n0.503463 0.302753 0.386901 H\n0.021048 0.097676 0.404013 H\n0.267222 0.627372 0.433590 H\n0.753825 0.453891 0.533460 H\n0.206637 0.877563 0.541387 H\n0.948329 0.627220 0.616747 H\n0.469882 0.371144 0.647721 H\n0.027487 0.164451 0.665054 H\n0.812255 0.745283 0.164286 O\n0.884856 0.124536 0.171569 O\n0.547809 0.414367 0.177862 O\n0.168961 0.466729 0.187964 O\n0.382942 0.916469 0.193783 O\n0.848316 0.557821 0.488727 O\n0.554655 0.279084 0.525323 O\n0.022245 0.037701 0.528617 O\n0.315208 0.762054 0.556768 O\n0.650132 0.871353 0.853349 O\n0.855780 0.333346 0.854560 O\n0.358971 0.516400 0.862407 O\n0.031740 0.801846 0.868305 O\n0.309963 0.142227 0.883080 O\n0.845301 0.886902 0.012815 P\n0.345204 0.383381 0.025799 P\n0.856641 0.419940 0.120821 V\n0.343586 0.847795 0.927089 V\n",
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{
"id": "oqmd-691879",
"created_at": "2022-09-04T15:17:39.140380Z",
"updated_at": "2022-09-04T15:17:39.140401Z",
"structure_string": "Ac4 Fe4 O11\n1.0\n5.709555 -0.018782 0.018705\n-0.018896 5.600552 -0.008993\n0.026442 -0.012540 8.019726\nAc Fe O\n4 4 11\ndirect\n0.495149 0.526637 0.258241 Ac\n0.006819 0.014591 0.261438 Ac\n0.492383 0.481835 0.738831 Ac\n0.007511 0.975893 0.747125 Ac\n0.505745 0.006086 0.499871 Fe\n0.995258 0.495007 0.502443 Fe\n0.014565 0.507098 0.998063 Fe\n0.501425 0.998659 0.998540 Fe\n0.774212 0.777641 0.041083 O\n0.044387 0.472348 0.237343 O\n0.447719 0.011590 0.245564 O\n0.707479 0.279709 0.463176 O\n0.773553 0.781550 0.472977 O\n0.287831 0.727787 0.519414 O\n0.225622 0.219013 0.534210 O\n0.574604 0.023793 0.756287 O\n0.920612 0.484666 0.767467 O\n0.272748 0.719731 0.963302 O\n0.225169 0.222914 0.965083 O\n",
"nsites": 19,
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"elements": [
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{
"id": "oqmd-691910",
"created_at": "2022-09-04T15:17:39.267711Z",
"updated_at": "2022-09-04T15:17:39.267732Z",
"structure_string": "Ba4 U4 O11\n1.0\n6.296896 0.007275 -0.005830\n0.007429 6.302967 -0.004036\n-0.008316 -0.005666 8.883940\nBa O U\n4 11 4\ndirect\n0.996748 0.018038 0.252916 Ba\n0.506303 0.524999 0.253758 Ba\n0.495425 0.474188 0.748168 Ba\n0.004427 0.979799 0.752137 Ba\n0.777321 0.774323 0.043787 O\n0.076303 0.482158 0.247128 O\n0.422890 0.987772 0.247682 O\n0.779271 0.785117 0.458564 O\n0.715695 0.289475 0.462612 O\n0.280470 0.713945 0.539265 O\n0.215770 0.213265 0.540789 O\n0.581087 0.017972 0.750452 O\n0.923219 0.516147 0.752735 O\n0.281510 0.718011 0.952757 O\n0.226142 0.218373 0.956926 O\n0.498707 0.000289 0.499824 U\n0.999569 0.500707 0.500593 U\n0.500586 0.994907 0.998630 U\n0.005127 0.499331 0.999349 U\n",
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"elements": [
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{
"id": "oqmd-12021",
"created_at": "2022-09-04T15:17:25.234337Z",
"updated_at": "2022-09-04T15:17:25.234361Z",
"structure_string": "Na2 Zr1 Co1 P4 O14\n1.0\n6.511423 0.017555 -0.096601\n-0.452881 7.208019 -0.089781\n-0.347444 -3.610917 5.499419\nCo Na O P Zr\n1 2 14 4 1\ndirect\n0.696168 0.213416 0.766121 Co\n0.499891 0.400561 0.355640 Na\n0.256509 0.830448 0.401571 Na\n0.328425 0.016588 0.079291 O\n0.751169 0.505576 0.118588 O\n0.302498 0.475119 0.125311 O\n0.936189 0.859982 0.185072 O\n0.052951 0.329835 0.347684 O\n0.656211 0.895738 0.449355 O\n0.757176 0.366628 0.588709 O\n0.405287 0.730109 0.647249 O\n0.961438 0.716815 0.669444 O\n0.377538 0.204746 0.680836 O\n0.130395 0.500798 0.798939 O\n0.029011 0.162171 0.804042 O\n0.683343 0.049184 0.971298 O\n0.563855 0.724477 0.997142 O\n0.732614 0.746267 0.205175 P\n0.965095 0.474245 0.592253 P\n0.223723 0.333092 0.859572 P\n0.491303 0.877135 0.909192 P\n0.011311 0.023869 0.017421 Zr\n",
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{
"id": "oqmd-691941",
"created_at": "2022-09-04T15:17:39.309905Z",
"updated_at": "2022-09-04T15:17:39.309921Z",
"structure_string": "Ce4 Ga4 O11\n1.0\n5.487433 -0.093142 0.012719\n-0.094069 5.480673 -0.007415\n0.018085 -0.010434 7.855552\nCe Ga O\n4 4 11\ndirect\n0.503937 0.533535 0.245878 Ce\n0.001462 0.024636 0.252441 Ce\n0.484405 0.477099 0.748727 Ce\n0.014277 0.959342 0.755303 Ce\n0.970589 0.471372 0.002291 Ga\n0.996928 0.496880 0.499589 Ga\n0.504712 0.004080 0.500451 Ga\n0.509535 0.007037 0.999307 Ga\n0.776119 0.782999 0.037328 O\n0.435486 0.994179 0.249037 O\n0.073255 0.493553 0.253669 O\n0.716914 0.284275 0.450921 O\n0.780290 0.782620 0.462415 O\n0.282565 0.719702 0.538949 O\n0.218716 0.216448 0.539728 O\n0.925474 0.506874 0.746762 O\n0.578279 0.017413 0.749698 O\n0.273583 0.720176 0.962088 O\n0.235684 0.224518 0.964834 O\n",
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"elements": [
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"formula_full": "Ce4 Ga4 O11",
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{
"id": "oqmd-691978",
"created_at": "2022-09-04T15:17:39.349035Z",
"updated_at": "2022-09-04T15:17:39.349056Z",
"structure_string": "Eu4 Fe4 O11\n1.0\n5.399996 -0.014939 0.007820\n-0.014919 5.349531 0.011243\n0.011048 0.015976 7.564554\nEu Fe O\n4 4 11\ndirect\n0.491847 0.520907 0.266097 Eu\n0.013511 0.000537 0.267692 Eu\n0.487964 0.491209 0.735454 Eu\n0.009369 0.982281 0.743283 Eu\n0.505909 0.006037 0.502670 Fe\n0.992894 0.494493 0.503170 Fe\n0.491469 0.989636 0.997864 Fe\n0.010212 0.508950 0.998769 Fe\n0.768546 0.769030 0.032510 O\n0.475642 0.027842 0.240599 O\n0.022646 0.471265 0.241803 O\n0.731890 0.267326 0.474069 O\n0.762606 0.764482 0.482239 O\n0.262699 0.737831 0.511733 O\n0.235092 0.235184 0.523289 O\n0.929502 0.477854 0.760557 O\n0.570123 0.032123 0.760871 O\n0.273156 0.726559 0.960147 O\n0.231309 0.229497 0.973675 O\n",
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{
"id": "oqmd-117302",
"created_at": "2022-09-04T15:17:24.901458Z",
"updated_at": "2022-09-04T15:17:24.901485Z",
"structure_string": "Ba8 Cu1 Si16\n1.0\n9.662591 -0.403576 0.192457\n-0.318175 6.656643 -0.122525\n0.254835 -0.198645 11.452689\nBa Cu Si\n8 1 16\ndirect\n0.843954 0.218711 0.081173 Ba\n0.509549 0.747278 0.192676 Ba\n0.980034 0.711810 0.321467 Ba\n0.349721 0.265372 0.416257 Ba\n0.638374 0.807557 0.591702 Ba\n0.004891 0.247238 0.651574 Ba\n0.469868 0.329103 0.811913 Ba\n0.170762 0.731681 0.917071 Ba\n0.045990 0.223429 0.305144 Cu\n0.827307 0.712097 0.033094 Si\n0.401710 0.249523 0.108903 Si\n0.190644 0.047464 0.163707 Si\n0.199205 0.424114 0.169135 Si\n0.679890 0.430467 0.346650 Si\n0.821627 0.155894 0.384561 Si\n0.311756 0.768256 0.462023 Si\n0.675205 0.309250 0.532091 Si\n0.098942 0.766350 0.589042 Si\n0.295359 0.599121 0.644700 Si\n0.307381 0.961181 0.647265 Si\n0.732010 0.110870 0.814663 Si\n0.801759 0.524913 0.845082 Si\n0.894613 0.884741 0.848763 Si\n0.641316 0.791117 0.908719 Si\n0.192236 0.232455 0.987525 Si\n",
"nsites": 25,
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{
"id": "oqmd-85287",
"created_at": "2022-09-04T15:17:25.012998Z",
"updated_at": "2022-09-04T15:17:25.013017Z",
"structure_string": "Li2 Al2 Si4 H4 O14\n1.0\n8.284489 -0.270294 0.137207\n-0.139583 4.956298 0.071296\n-2.901532 0.210072 6.808943\nAl H Li O Si\n2 4 2 14 4\ndirect\n0.899685 0.309372 0.907110 Al\n0.397195 0.826178 0.951355 Al\n0.611035 0.890631 0.476195 H\n0.253201 0.369625 0.493871 H\n0.476490 0.816733 0.579570 H\n0.702025 0.477962 0.602521 H\n0.298751 0.300098 0.184401 Li\n0.696245 0.811722 0.861871 Li\n0.257837 0.661277 0.052732 O\n0.482827 0.108942 0.110522 O\n0.768074 0.439348 0.290217 O\n0.134345 0.766344 0.310098 O\n0.234093 0.216491 0.410195 O\n0.979542 0.069546 0.517749 O\n0.587963 0.765079 0.570729 O\n0.070243 0.602532 0.590261 O\n0.794605 0.340209 0.641119 O\n0.333070 0.919286 0.705819 O\n0.915041 0.647842 0.959007 O\n0.551180 0.592940 0.960208 O\n0.732762 0.159754 0.972640 O\n0.083774 0.118879 0.995533 O\n0.098649 0.805724 0.081663 Si\n0.631352 0.321168 0.083379 Si\n0.920849 0.376562 0.499149 Si\n0.152371 0.922356 0.509787 Si\n",
"nsites": 26,
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"elements": [
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],
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"volume": 281.2219737428956,
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"formula_full": "Li2 Al2 Si4 H4 O14",
"formula_reduced": "LiAlSi2H2O7",
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"spacegroup": 1
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{
"id": "oqmd-117303",
"created_at": "2022-09-04T15:17:25.148395Z",
"updated_at": "2022-09-04T15:17:25.148425Z",
"structure_string": "Ba8 Cu1 Si16\n1.0\n9.211973 -0.429399 0.061840\n-0.328098 6.924271 -0.146659\n0.069368 -0.241385 11.659660\nBa Cu Si\n8 1 16\ndirect\n0.795448 0.252178 0.098779 Ba\n0.505176 0.741943 0.203243 Ba\n0.987799 0.749958 0.306953 Ba\n0.343057 0.258662 0.407255 Ba\n0.646200 0.796537 0.583687 Ba\n0.997901 0.240229 0.690397 Ba\n0.478856 0.328116 0.792478 Ba\n0.229668 0.728334 0.900271 Ba\n0.024283 0.974576 0.022167 Cu\n0.829508 0.725187 0.050120 Si\n0.412894 0.268375 0.087061 Si\n0.196974 0.423879 0.156367 Si\n0.204199 0.073096 0.158778 Si\n0.680604 0.441068 0.354067 Si\n0.782653 0.143430 0.388788 Si\n0.296538 0.769055 0.457446 Si\n0.675969 0.307437 0.540377 Si\n0.079657 0.767746 0.587877 Si\n0.287345 0.595959 0.630519 Si\n0.306010 0.950097 0.639798 Si\n0.708087 0.055141 0.827232 Si\n0.898642 0.867613 0.853636 Si\n0.814886 0.533786 0.868555 Si\n0.629414 0.760163 0.920909 Si\n0.188233 0.247432 0.973244 Si\n",
"nsites": 25,
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"elements": [
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],
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"density": 3.607763373060884,
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"volume": 741.7361520934588,
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"formula_full": "Ba8 Cu1 Si16",
"formula_reduced": "Ba8CuSi16",
"formula_anonymous": "AB8C16",
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{
"id": "oqmd-691996",
"created_at": "2022-09-04T15:17:39.938394Z",
"updated_at": "2022-09-04T15:17:39.938425Z",
"structure_string": "Eu4 Pt4 O11\n1.0\n5.406522 0.010192 0.057835\n0.010719 5.683747 -0.039116\n0.083338 -0.053213 7.739967\nEu O Pt\n4 11 4\ndirect\n0.516186 0.572096 0.243412 Eu\n0.996691 0.054860 0.250087 Eu\n0.463020 0.437890 0.744295 Eu\n0.026874 0.925875 0.758364 Eu\n0.811194 0.805387 0.048952 O\n0.099764 0.465359 0.247492 O\n0.409106 0.974591 0.251779 O\n0.689750 0.301055 0.437890 O\n0.809112 0.800238 0.445901 O\n0.309660 0.695431 0.545299 O\n0.182393 0.194328 0.552155 O\n0.615069 0.041865 0.750028 O\n0.881019 0.525530 0.752473 O\n0.196956 0.199762 0.950746 O\n0.309083 0.699344 0.967853 O\n0.515221 0.014604 0.001079 Pt\n0.993124 0.496792 0.499531 Pt\n0.502026 0.002808 0.501654 Pt\n0.984576 0.489031 0.999767 Pt\n",
"nsites": 19,
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"elements": [
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"volume": 237.80423250364973,
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"formula_full": "Eu4 Pt4 O11",
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"spacegroup": 1
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{
"id": "oqmd-22491",
"created_at": "2022-09-04T15:17:25.165825Z",
"updated_at": "2022-09-04T15:17:25.165848Z",
"structure_string": "Ba8 Cu1 Si16\n1.0\n9.036667 -0.330008 0.073916\n-0.251763 6.847026 -0.050780\n0.089787 -0.084299 11.965091\nBa Cu Si\n8 1 16\ndirect\n0.840372 0.216850 0.085024 Ba\n0.502498 0.735348 0.199115 Ba\n0.985412 0.695060 0.290518 Ba\n0.323021 0.296934 0.410063 Ba\n0.658536 0.824809 0.582754 Ba\n0.985780 0.273528 0.715757 Ba\n0.464692 0.331252 0.787101 Ba\n0.204339 0.745827 0.931955 Ba\n0.044230 0.997688 0.500317 Cu\n0.820548 0.719320 0.042891 Si\n0.425380 0.238246 0.086478 Si\n0.198363 0.057778 0.151105 Si\n0.211611 0.409636 0.152604 Si\n0.692528 0.360672 0.342120 Si\n0.883676 0.201409 0.429000 Si\n0.291342 0.788801 0.455268 Si\n0.681994 0.326079 0.537071 Si\n0.059858 0.686930 0.566459 Si\n0.250970 0.979042 0.625287 Si\n0.295572 0.641514 0.639780 Si\n0.697554 0.047946 0.826928 Si\n0.900878 0.876318 0.864224 Si\n0.782993 0.542768 0.871319 Si\n0.601636 0.771227 0.929980 Si\n0.196211 0.235018 0.976885 Si\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"Si"
],
"chemical_system": "Ba-Cu-Si",
"density": 3.619865206390118,
"density_atomic": 0.0338177660556135,
"volume": 739.2564002863869,
"volume_molar": 17.807624401022107,
"formula_full": "Ba8 Cu1 Si16",
"formula_reduced": "Ba8CuSi16",
"formula_anonymous": "AB8C16",
"formation_energy": -0.2012274564,
"spacegroup": 1
}
]
}