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{
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"structure_string": "Rb12 Br8 O2\n1.0\n9.264329 0.045283 0.218368\n0.214346 9.261959 0.218368\n0.046117 0.045283 9.266787\nRb Br O\n12 8 2\ndirect\n0.220468 0.560708 0.429726 Rb\n0.720468 0.929726 0.060708 Rb\n0.060708 0.720467 0.929726 Rb\n0.439293 0.570274 0.779533 Rb\n0.570275 0.779533 0.439293 Rb\n0.779533 0.439292 0.570275 Rb\n0.929726 0.060707 0.720468 Rb\n0.070275 0.939292 0.279533 Rb\n0.939293 0.279533 0.070274 Rb\n0.560708 0.429726 0.220467 Rb\n0.429726 0.220467 0.560708 Rb\n0.279533 0.070274 0.939293 Rb\n0.878571 0.621429 0.250000 Br\n0.250001 0.878570 0.621430 Br\n0.621430 0.250000 0.878571 Br\n0.121430 0.378570 0.750000 Br\n0.750000 0.121429 0.378571 Br\n0.378571 0.750000 0.121430 Br\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750001 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "H4 W4 O14\n1.0\n5.095725 5.190402 -0.013279\n0.000000 5.177123 5.177123\n5.095725 -0.013279 5.190402\nH W O\n4 4 14\ndirect\n0.015607 0.592858 0.298674 H\n0.543944 0.189516 0.577024 H\n0.701327 0.407140 0.984394 H\n0.422977 0.810482 0.456057 H\n0.036436 0.499999 0.963565 W\n0.989428 0.005111 0.500350 W\n0.499651 0.994887 0.010573 W\n0.036436 -0.000001 0.963565 W\n0.330555 0.906922 0.355602 O\n0.828896 0.314155 0.042793 O\n0.319873 0.425104 0.938832 O\n0.960173 0.919931 0.331301 O\n0.960173 0.288593 0.331301 O\n0.319873 0.816189 0.938832 O\n0.061169 0.183809 0.680128 O\n0.957208 0.685843 0.171105 O\n0.668699 0.711405 0.039827 O\n0.019432 0.841524 0.797518 O\n0.061169 0.574894 0.680128 O\n0.668699 0.080067 0.039827 O\n0.644399 0.093076 0.669446 O\n0.202483 0.158475 -0.019431 O\n",
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{
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"created_at": "2022-09-04T14:37:01.544487Z",
"updated_at": "2022-09-04T14:37:01.544503Z",
"structure_string": "Mg2 C8 N12\n1.0\n5.953985 0.000000 0.000000\n0.000000 7.095848 0.000000\n0.000000 0.000000 7.555913\nMg C N\n2 8 12\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.733918 0.145497 0.651662 C\n0.233917 0.354503 0.848337 C\n0.733918 0.145497 0.348338 C\n0.233917 0.354503 0.151662 C\n0.766084 0.645497 0.151662 C\n0.266083 0.854503 0.348338 C\n0.266083 0.854503 0.651662 C\n0.766084 0.645497 0.848337 C\n0.785058 0.094649 0.793413 N\n0.285058 0.405352 0.706586 N\n0.714943 0.594649 0.706586 N\n0.214942 0.905352 0.793413 N\n0.214942 0.905352 0.206587 N\n0.833051 0.713680 0.000000 N\n0.285058 0.405352 0.293413 N\n0.785058 0.094649 0.206587 N\n0.333050 0.786321 0.500000 N\n0.666951 0.213679 0.500000 N\n0.714943 0.594649 0.293413 N\n0.166950 0.286321 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:36:49.985034Z",
"updated_at": "2022-09-04T14:36:49.985055Z",
"structure_string": "Na2 Sr6 Ir2 O12\n1.0\n6.795530 -0.001795 -0.096391\n-0.097743 6.794827 -0.096391\n-0.001769 -0.001795 6.796213\nNa Sr Ir O\n2 6 2 12\ndirect\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.891388 0.608613 0.250000 Sr\n0.250000 0.891389 0.608612 Sr\n0.608612 0.250001 0.891388 Sr\n0.108612 0.391389 0.750000 Sr\n0.750000 0.108613 0.391388 Sr\n0.391388 0.750001 0.108612 Sr\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.944692 0.280619 0.078053 O\n0.780618 0.444693 0.578053 O\n0.421947 0.219383 0.555308 O\n0.555309 0.421948 0.219382 O\n0.219382 0.555309 0.421947 O\n0.719382 0.921948 0.055309 O\n0.055309 0.719383 0.921947 O\n0.921947 0.055310 0.719382 O\n0.578053 0.780619 0.444692 O\n0.444692 0.578054 0.780618 O\n0.078053 0.944692 0.280618 O\n0.280618 0.078054 0.944691 O\n",
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{
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"created_at": "2022-09-04T14:36:56.711537Z",
"updated_at": "2022-09-04T14:36:56.711554Z",
"structure_string": "Tm4 Sb4 O14\n1.0\n-5.322165 3.752610 3.790268\n5.322165 -3.752610 3.790268\n10.644329 0.000000 0.000000\nTm Sb O\n4 4 14\ndirect\n0.742040 0.742040 0.000000 Tm\n0.783110 0.192919 0.545096 Tm\n0.742040 0.742040 0.500000 Tm\n0.192919 0.783110 0.454904 Tm\n0.271413 0.271413 0.000000 Sb\n0.228082 0.735898 0.996093 Sb\n0.271413 0.271413 0.500000 Sb\n0.735898 0.228082 0.003908 Sb\n0.000095 0.496268 0.633564 O\n0.569462 0.435856 0.950959 O\n0.040536 0.424897 0.057819 O\n0.569462 0.435856 0.682650 O\n0.000095 0.496268 0.370263 O\n0.496268 0.000095 0.629737 O\n0.496268 0.000095 0.366436 O\n0.424897 0.040536 -0.057819 O\n0.435856 0.569462 0.049041 O\n0.006211 0.913326 0.675325 O\n0.913326 0.006211 0.324675 O\n0.913326 0.006211 0.082441 O\n0.435856 0.569462 0.317350 O\n0.006211 0.913326 0.917559 O\n",
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"created_at": "2022-09-04T14:36:44.676727Z",
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"structure_string": "Y4 Fe4 O14\n1.0\n6.056920 0.000172 3.497119\n2.019130 5.710500 3.497129\n0.000160 0.000124 6.993962\nY Fe O\n4 4 14\ndirect\n0.500001 -0.000000 0.500000 Y\n-0.000000 0.499999 0.500001 Y\n0.499999 0.500001 0.000000 Y\n0.500000 0.500000 0.500000 Y\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000001 -0.000001 0.500000 Fe\n-0.000000 0.000000 -0.000000 Fe\n0.672870 0.077125 0.077130 O\n0.077132 0.077123 0.672869 O\n0.672861 0.672864 0.077126 O\n0.922874 0.327134 0.327139 O\n0.327131 0.922883 0.327132 O\n0.327139 0.327135 0.922874 O\n0.327130 0.922875 0.922870 O\n0.922868 0.327133 0.922869 O\n0.077127 0.672864 0.672861 O\n0.672869 0.077117 0.672868 O\n0.375007 0.375006 0.375001 O\n0.624993 0.624994 0.624999 O\n0.922871 0.922874 0.327131 O\n0.077132 0.672866 0.077132 O\n",
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{
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"structure_string": "Dy6 Ta2 O14\n1.0\n5.265837 3.768722 0.000000\n-5.265837 3.768722 0.000000\n0.000000 0.000000 7.461330\nDy Ta O\n6 2 14\ndirect\n0.535850 0.999664 0.508723 Dy\n0.000336 0.464150 0.491277 Dy\n0.467213 0.467213 0.750000 Dy\n0.532787 0.532787 0.250000 Dy\n0.464150 0.000336 0.008723 Dy\n0.999664 0.535850 0.991277 Dy\n0.001738 0.001738 0.250000 Ta\n0.998261 0.998261 0.750000 Ta\n0.309451 0.052473 0.294088 O\n0.947527 0.690548 0.705912 O\n0.629381 0.370619 0.000000 O\n0.917279 0.671459 0.274604 O\n0.328540 0.082721 0.725395 O\n0.082721 0.328540 0.774604 O\n0.052473 0.309451 0.205912 O\n0.370619 0.629381 0.500000 O\n0.690548 0.947527 0.794088 O\n0.638796 0.361203 0.500000 O\n0.361203 0.638796 0.000000 O\n0.068986 0.931014 0.000000 O\n0.671459 0.917279 0.225395 O\n0.931014 0.068986 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:36:50.352924Z",
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"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n7.113569 -0.007397 -0.202744\n-0.208394 7.110519 -0.202744\n-0.007191 -0.007397 7.116453\nBa Na Ru O\n6 2 2 12\ndirect\n0.606785 0.249999 0.893216 Ba\n0.893216 0.606784 0.250001 Ba\n0.250001 0.893215 0.606785 Ba\n0.106785 0.393215 0.750000 Ba\n0.750000 0.106784 0.393216 Ba\n0.393216 0.750000 0.106785 Ba\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.949386 0.265294 0.081637 O\n0.765295 0.449385 0.581637 O\n0.418364 0.234705 0.550614 O\n0.550614 0.418363 0.234706 O\n0.234706 0.550614 0.418364 O\n0.734706 0.918363 0.050615 O\n0.050615 0.734705 0.918364 O\n0.918364 0.050613 0.734706 O\n0.581637 0.765294 0.449386 O\n0.449386 0.581636 0.765295 O\n0.081637 0.949386 0.265295 O\n0.265294 0.081636 0.949386 O\n",
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"created_at": "2022-09-04T14:36:46.284914Z",
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"structure_string": "H12 C8 S2\n1.0\n5.112882 0.002314 0.000671\n-0.006478 5.720053 -1.440258\n0.000896 -0.023090 6.999993\nH C S\n12 8 2\ndirect\n0.653614 0.029666 0.861365 H\n0.653714 0.394721 0.109553 H\n0.902134 0.177433 0.424694 H\n0.390037 0.057895 0.170818 H\n0.916758 0.057858 0.170906 H\n0.653704 0.529684 0.361366 H\n0.404683 0.177350 0.424622 H\n0.404594 0.677334 0.924628 H\n0.902048 0.677430 0.924709 H\n0.389950 0.557871 0.670824 H\n0.916668 0.557832 0.670925 H\n0.653628 0.894693 0.609553 H\n0.903360 0.726969 0.781725 C\n0.403458 0.726960 0.781682 C\n0.653526 0.857376 0.756238 C\n0.903448 0.226987 0.281716 C\n0.403546 0.226980 0.281678 C\n0.653614 0.357398 0.256237 C\n0.153605 0.360734 0.274359 C\n0.153519 0.860713 0.774359 C\n0.153832 0.637163 0.268301 S\n0.153747 0.137138 0.768289 S\n",
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{
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"created_at": "2022-09-04T14:36:44.153734Z",
"updated_at": "2022-09-04T14:36:44.153747Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.907749 0.024417 0.000000\n-2.445209 4.255297 -0.000000\n-0.000000 0.000000 9.953150\nLi Mn Co O\n4 4 2 12\ndirect\n0.159068 0.659068 0.750000 Li\n0.340933 0.840934 0.250000 Li\n0.659068 0.159068 0.750000 Li\n0.840933 0.340933 0.250000 Li\n0.163438 0.836563 0.500000 Mn\n0.336563 0.663438 0.000000 Mn\n0.663438 0.336563 0.000000 Mn\n0.836563 0.163438 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.500001 0.500000 Co\n0.503027 0.162319 0.394287 O\n0.832421 0.832421 0.399562 O\n0.337682 0.996974 0.894287 O\n0.667581 0.667581 0.899562 O\n0.332420 0.332420 0.100438 O\n0.003027 0.662319 0.105713 O\n0.496974 0.837683 0.605713 O\n0.162319 0.503027 0.394287 O\n0.996974 0.337683 0.894287 O\n0.837682 0.496974 0.605713 O\n0.167580 0.167580 0.600438 O\n0.662319 0.003027 0.105713 O\n",
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"created_at": "2022-09-04T14:37:00.743700Z",
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"structure_string": "Cd4 H4 S2 O12\n1.0\n5.248047 3.871034 -2.627127\n-5.248047 3.871034 2.627127\n-0.043797 0.000000 6.529960\nCd H S O\n4 4 2 12\ndirect\n0.852173 0.342791 0.815193 Cd\n0.342790 0.852174 0.684807 Cd\n0.147826 0.657209 0.184807 Cd\n0.657209 0.147826 0.315193 Cd\n0.767456 0.941654 0.815754 H\n0.941653 0.767456 0.684245 H\n0.232543 0.058346 0.184245 H\n0.058345 0.232543 0.315755 H\n0.317417 0.317417 0.750000 S\n0.682582 0.682582 0.250000 S\n0.043211 0.686798 0.795945 O\n0.686798 0.043211 0.704055 O\n0.751586 0.830482 0.394024 O\n0.830482 0.751586 0.105976 O\n0.248413 0.169517 0.605976 O\n0.319321 0.538164 0.595871 O\n0.461835 0.680678 0.095871 O\n0.680678 0.461835 0.404128 O\n0.538164 0.319321 0.904128 O\n0.313201 0.956788 0.295945 O\n0.169517 0.248413 0.894024 O\n0.956788 0.313201 0.204055 O\n",
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"created_at": "2022-09-04T14:38:11.892423Z",
"updated_at": "2022-09-04T14:38:11.892449Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n2.890643 4.821822 0.097187\n-2.890643 4.821822 -0.097187\n-0.275950 0.000000 9.093854\nLi Si Ni O\n4 4 2 12\ndirect\n0.613307 0.716759 0.882677 Li\n0.283241 0.386693 0.382678 Li\n0.716759 0.613307 0.617322 Li\n0.386693 0.283241 0.117322 Li\n0.135849 0.793202 0.636557 Si\n0.206798 0.864150 0.136557 Si\n0.793202 0.135849 0.863443 Si\n0.864150 0.206798 0.363443 Si\n0.244229 0.244229 0.750000 Ni\n0.755770 0.755770 0.250000 Ni\n0.756332 0.519711 0.410665 O\n0.480288 0.243668 0.910664 O\n0.000000 0.000000 0.000000 O\n0.126397 0.126397 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.364756 0.853962 0.713505 O\n0.519711 0.756332 0.089335 O\n0.243668 0.480288 0.589335 O\n0.146038 0.635244 0.213505 O\n0.853962 0.364756 0.786495 O\n0.873602 0.873602 0.750000 O\n0.635244 0.146038 0.286495 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.941293898539939,
"density_atomic": 0.08669543348051038,
"volume": 253.76192397660392,
"volume_molar": 6.946318298706944,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.338116418181818,
"spacegroup": 15
}
]
}