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{
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{
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"created_at": "2022-09-04T14:37:06.468109Z",
"updated_at": "2022-09-04T14:37:06.468127Z",
"structure_string": "Li8 Se2 O10\n1.0\n5.207365 0.008974 0.645075\n2.038969 4.791589 0.645075\n0.021893 0.014503 7.848700\nLi Se O\n8 2 10\ndirect\n0.363811 0.032883 0.353544 Li\n0.967116 0.636188 0.146455 Li\n0.566093 0.223656 0.943504 Li\n0.776343 0.433905 0.556495 Li\n0.433906 0.776343 0.056495 Li\n0.223656 0.566093 0.443504 Li\n0.636189 0.967116 0.646455 Li\n0.032883 0.363810 0.853544 Li\n0.828673 0.171326 0.249999 Se\n0.171326 0.828673 0.749999 Se\n0.866373 0.133625 0.750000 O\n0.133626 0.866374 0.249999 O\n0.414200 0.767159 0.571514 O\n0.232840 0.585799 0.928485 O\n0.585799 0.232839 0.428485 O\n0.767159 0.414200 0.071514 O\n0.348991 0.006881 0.841109 O\n0.993117 0.651008 0.658890 O\n0.006882 0.348991 0.341109 O\n0.651009 0.993117 0.158890 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:37:07.582735Z",
"updated_at": "2022-09-04T14:37:07.582776Z",
"structure_string": "Ca2 Cr2 F10\n1.0\n5.552748 0.004056 -0.009514\n1.753652 5.270795 -0.006899\n2.589769 1.867479 6.853434\nCa Cr F\n2 2 10\ndirect\n0.455462 0.543517 0.249792 Ca\n0.545933 0.453172 0.749902 Ca\n0.000700 0.998344 -0.000157 Cr\n0.000686 0.998350 0.499842 Cr\n0.924081 0.076789 0.749360 F\n0.077310 0.919878 0.250327 F\n0.797556 0.741895 0.620484 F\n0.256497 0.202342 0.880970 F\n0.278957 0.690337 0.970955 F\n0.309755 0.721017 0.528122 F\n0.722436 0.306333 0.028752 F\n0.691624 0.275692 0.471563 F\n0.744893 0.794360 0.118693 F\n0.203792 0.254821 0.379203 F\n",
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{
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"structure_string": "Li4 Nb2 O6\n1.0\n2.652773 4.410105 0.046432\n-2.652773 4.410105 -0.046432\n-1.950100 0.000000 4.772957\nLi Nb O\n4 2 6\ndirect\n0.262809 0.262809 0.750000 Li\n0.579507 0.579507 0.750000 Li\n0.420492 0.420492 0.250000 Li\n0.737189 0.737189 0.250000 Li\n0.915095 0.915095 0.750000 Nb\n0.084904 0.084904 0.250000 Nb\n0.162819 0.674283 0.500448 O\n0.325716 0.837180 0.000447 O\n0.000000 0.499999 0.000000 O\n0.674283 0.162818 0.999553 O\n0.499999 -0.000000 0.500000 O\n0.837180 0.325716 0.499553 O\n",
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{
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"structure_string": "K6 B2 As4\n1.0\n6.323052 0.008614 1.773704\n-0.117375 6.321968 1.773704\n-0.001563 -0.001595 9.189829\nK B As\n6 2 4\ndirect\n0.746516 0.852739 0.981569 K\n0.852738 0.746517 0.481570 K\n0.351843 0.648157 0.750000 K\n0.648156 0.351843 0.250000 K\n0.147261 0.253483 0.518430 K\n0.253483 0.147261 0.018430 K\n0.285136 0.714863 0.250000 B\n0.714863 0.285137 0.750000 B\n0.413233 0.855184 0.356723 As\n0.144816 0.586766 0.143277 As\n0.855183 0.413234 0.856723 As\n0.586766 0.144817 0.643277 As\n",
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{
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"created_at": "2022-09-04T14:37:06.828294Z",
"updated_at": "2022-09-04T14:37:06.828321Z",
"structure_string": "Sm2 Ta2 O8\n1.0\n4.820898 0.009955 -1.773048\n-1.327609 4.890062 -2.051674\n-0.012544 0.004793 6.641142\nSm Ta O\n2 2 8\ndirect\n0.381473 0.631473 0.262945 Sm\n0.618528 0.368527 0.737055 Sm\n0.850231 0.100231 0.200459 Ta\n0.149771 0.899770 0.799542 Ta\n0.998770 0.792214 0.062679 O\n0.563909 0.270465 0.062678 O\n0.001231 0.207786 0.937322 O\n0.436093 0.729535 0.937322 O\n0.201548 0.361507 0.416645 O\n0.715097 0.055137 0.416645 O\n0.798453 0.638493 0.583356 O\n0.284904 0.944863 0.583356 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.190323Z",
"structure_string": "Zn2 Bi4 O8\n1.0\n3.539047 -0.023707 -0.017502\n-1.728201 6.123957 0.106970\n-1.735892 -2.270444 9.969307\nZn Bi O\n2 4 8\ndirect\n0.359609 0.733558 0.239036 Zn\n0.620831 0.233377 0.739083 Zn\n0.666182 0.289355 0.076544 Bi\n0.707507 0.789255 0.576458 Bi\n0.272942 0.177687 0.401659 Bi\n0.314265 0.677582 0.901568 Bi\n0.679013 0.554315 0.762860 O\n0.646210 0.054510 0.262928 O\n0.334232 0.912426 0.715186 O\n0.301435 0.412623 0.215255 O\n0.107052 0.318439 0.904388 O\n0.123703 0.818520 0.404365 O\n0.873406 0.648498 0.073726 O\n0.856743 0.148416 0.573750 O\n",
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"updated_at": "2022-09-04T14:37:06.996874Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.974329 0.018890 0.751443\n0.914936 6.398326 0.414814\n0.023542 -0.009641 6.476659\nMg Si O\n4 4 12\ndirect\n0.250000 0.728095 0.271905 Mg\n0.750000 0.271906 0.728094 Mg\n0.250000 0.095225 0.904775 Mg\n0.750001 0.904775 0.095224 Mg\n0.286877 0.207766 0.389740 Si\n0.713123 0.792235 0.610259 Si\n0.786877 0.389741 0.207765 Si\n0.213123 0.610260 0.792234 Si\n0.360335 0.030200 0.213114 O\n0.139665 0.786887 0.969799 O\n0.581949 0.294734 0.413400 O\n0.631362 0.614253 0.144353 O\n0.868639 0.855647 0.385747 O\n0.368639 0.385748 0.855646 O\n0.131361 0.144354 0.614252 O\n0.081949 0.413401 0.294734 O\n0.418052 0.705267 0.586599 O\n0.918052 0.586600 0.705265 O\n0.860335 0.213114 0.030200 O\n0.639665 0.969801 0.786885 O\n",
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{
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"created_at": "2022-09-04T14:37:07.045802Z",
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"structure_string": "Li2 V2 F8\n1.0\n5.099994 0.078192 -0.006416\n-0.082971 5.392943 -0.076947\n-2.540383 -0.200148 5.899021\nLi V F\n2 2 8\ndirect\n0.001577 0.249991 0.500004 Li\n-0.001575 0.750009 0.499995 Li\n0.499997 0.500001 -0.000001 V\n-0.000001 -0.000001 0.000001 V\n0.775753 0.691010 0.928994 F\n0.050061 -0.009655 0.315177 F\n0.234853 0.509642 0.684832 F\n0.346750 0.808999 0.070988 F\n0.653247 0.190999 -0.070990 F\n0.765147 0.490357 0.315167 F\n0.949937 0.009655 0.684820 F\n0.224246 0.308991 0.071004 F\n",
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{
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"created_at": "2022-09-04T14:37:07.111622Z",
"updated_at": "2022-09-04T14:37:07.111637Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.099604 4.432320 -0.364968\n-4.099604 4.432320 0.364968\n0.062568 0.000000 6.372455\nBa H O\n2 8 12\ndirect\n0.806605 0.806604 0.749999 Ba\n0.193396 0.193396 0.250000 Ba\n0.984474 0.670834 0.263700 H\n0.670834 0.984474 0.236300 H\n0.015526 0.329166 0.736299 H\n0.329166 0.015526 0.763700 H\n0.356729 0.731528 0.068404 H\n0.731528 0.356729 0.431595 H\n0.643271 0.268472 0.931595 H\n0.268472 0.643271 0.568404 H\n0.470060 0.096191 0.921690 O\n0.096192 0.470060 0.578309 O\n0.373165 0.772402 0.562895 O\n0.772402 0.373165 0.937104 O\n0.626835 0.227598 0.437105 O\n0.047762 0.775011 0.141325 O\n0.224989 0.952238 0.641325 O\n0.952239 0.224989 0.858674 O\n0.775011 0.047762 0.358674 O\n0.903809 0.529940 0.421691 O\n0.227598 0.626835 0.062895 O\n0.529940 0.903808 0.078309 O\n",
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"spacegroup": 15
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{
"id": "jvasp-10005",
"created_at": "2022-09-04T14:37:07.107691Z",
"updated_at": "2022-09-04T14:37:07.107735Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n5.462041 0.016370 -1.319012\n-1.970658 5.094181 -1.319012\n-0.018214 -0.026661 7.205002\nCa Si Sn O\n2 2 2 10\ndirect\n0.838090 0.161910 0.250000 Ca\n0.161910 0.838090 0.750000 Ca\n0.818513 0.181488 0.750000 Si\n0.181487 0.818512 0.250000 Si\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.399235 0.825128 0.129264 O\n0.174871 0.600764 0.370736 O\n0.600765 0.174872 0.870736 O\n0.825129 0.399236 0.629264 O\n0.759878 0.893358 0.584872 O\n0.106643 0.240122 0.915128 O\n0.589841 0.410159 0.250000 O\n0.410159 0.589842 0.750000 O\n0.893358 0.759878 0.084872 O\n0.240122 0.106642 0.415128 O\n",
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"formula_full": "Ca2 Si2 Sn2 O10",
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{
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"created_at": "2022-09-04T14:37:07.115540Z",
"updated_at": "2022-09-04T14:37:07.115560Z",
"structure_string": "Pb6 I4 Cl8 O12\n1.0\n7.695913 3.715018 -0.044238\n-7.695913 3.715018 0.044238\n-5.541388 0.000000 10.586575\nPb I Cl O\n6 4 8 12\ndirect\n0.822440 0.822439 0.750001 Pb\n0.177564 0.177563 0.250000 Pb\n0.947550 0.341441 0.827865 Pb\n0.341441 0.947551 0.672134 Pb\n0.052449 0.658559 0.172136 Pb\n0.658558 0.052450 0.327865 Pb\n0.341930 0.234414 0.971278 I\n0.234414 0.341930 0.528723 I\n0.658071 0.765585 0.028722 I\n0.765586 0.658071 0.471277 I\n0.840153 0.254007 0.102058 Cl\n0.254006 0.840154 0.397942 Cl\n0.159847 0.745994 0.897942 Cl\n0.745994 0.159847 0.602056 Cl\n0.670247 0.426556 0.271265 Cl\n0.573445 0.329752 0.771265 Cl\n0.329752 0.573445 0.728736 Cl\n0.426556 0.670248 0.228735 Cl\n0.282226 0.365175 0.022580 O\n0.080184 0.090600 0.879092 O\n0.090600 0.080184 0.620907 O\n0.919816 0.909400 0.120907 O\n0.909399 0.919817 0.379093 O\n0.661173 0.961407 0.881525 O\n0.961405 0.661175 0.618474 O\n0.338825 0.038595 0.118474 O\n0.038594 0.338826 0.381525 O\n0.717774 0.634827 0.977420 O\n0.634827 0.717776 0.522580 O\n0.365174 0.282227 0.477420 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Pb",
"I",
"Cl",
"O"
],
"chemical_system": "Cl-I-O-Pb",
"density": 6.125777239797166,
"density_atomic": 0.049707669144658635,
"volume": 603.528600640967,
"volume_molar": 12.115113952485764,
"formula_full": "Pb6 I4 Cl8 O12",
"formula_reduced": "Pb3I2(Cl2O3)2",
"formula_anonymous": "A2B3C4D6",
"energy_above_hull": 1.1793134853333334,
"spacegroup": 15
}
]
}