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{
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{
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"updated_at": "2022-09-04T14:36:09.637469Z",
"structure_string": "Si4 H4 O10\n1.0\n-2.966908 7.440828 2.497535\n2.966908 -7.440828 2.497535\n3.035813 7.472229 -2.497535\nSi H O\n4 4 10\ndirect\n0.573208 0.073589 0.690707 Si\n0.382882 0.882501 0.309292 Si\n0.858083 0.055885 0.007649 Si\n0.048236 0.850433 -0.007649 Si\n0.426302 0.550768 0.441571 H\n0.109196 -0.015272 0.558428 H\n0.754422 0.889108 0.678151 H\n0.210957 0.076271 0.321849 H\n0.246082 0.017088 0.435192 O\n0.581897 0.810890 0.564808 O\n0.853334 0.460931 0.887966 O\n0.572967 0.965368 0.112034 O\n0.589570 0.089569 0.500000 O\n0.285057 0.955168 0.815516 O\n0.845852 0.845852 0.000000 O\n0.872808 0.936763 0.738557 O\n0.139652 0.469541 0.184484 O\n0.198205 0.134249 0.261442 O\n",
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"structure_string": "Si4 H4 O10\n1.0\n-2.774550 8.452673 3.775737\n2.774550 -7.598499 1.165384\n2.774550 7.598499 -1.165384\nSi H O\n4 4 10\ndirect\n0.415944 -0.092756 0.687486 Si\n0.439113 0.947551 0.306198 Si\n0.939113 0.132915 -0.008439 Si\n-0.084058 0.728457 0.008701 Si\n0.627263 0.742345 0.465957 H\n0.382601 0.307404 0.567239 H\n0.882601 0.815362 0.575196 H\n0.127263 0.161307 0.384920 H\n0.525512 0.320384 0.462652 O\n0.453319 0.657129 0.542546 O\n0.608799 0.318310 0.934851 O\n0.634223 0.930992 0.057551 O\n0.469955 0.957044 0.487489 O\n0.108798 0.673948 0.790489 O\n0.969955 0.982466 0.012911 O\n0.025512 0.062858 0.705128 O\n0.134223 0.576672 0.203231 O\n-0.046680 -0.089226 0.296190 O\n",
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{
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"updated_at": "2022-09-04T14:36:09.628518Z",
"structure_string": "Lu10 Te4 Au4\n1.0\n3.903047 -7.524095 -0.000000\n3.903047 7.524095 -0.000000\n-0.000000 0.000000 7.808260\nLu Te Au\n10 4 4\ndirect\n0.718653 0.959101 0.340132 Lu\n0.218652 0.459100 0.159868 Lu\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.459100 0.218652 0.159868 Lu\n0.040900 0.281348 0.659868 Lu\n0.281348 0.040900 0.659868 Lu\n0.781348 0.540900 0.840132 Lu\n0.540900 0.781348 0.840132 Lu\n0.959101 0.718653 0.340132 Lu\n0.291420 0.708580 0.500000 Te\n0.208580 0.791421 0.000000 Te\n0.708580 0.291420 0.500000 Te\n0.791421 0.208580 0.000000 Te\n0.862035 0.862035 0.636283 Au\n0.637966 0.637966 0.136283 Au\n0.362034 0.362034 0.863717 Au\n0.137966 0.137966 0.363717 Au\n",
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"structure_string": "Mg8 B8 O20\n1.0\n3.122685 0.000000 0.000000\n0.000000 8.941855 -2.376924\n0.000000 0.011838 12.457528\nMg B O\n8 8 20\ndirect\n0.231391 0.147988 0.645130 Mg\n0.768607 0.852012 0.354870 Mg\n0.268608 0.147988 0.145130 Mg\n0.755250 0.397418 0.562664 Mg\n0.244748 0.602582 0.437336 Mg\n0.744748 0.397417 0.062664 Mg\n0.731391 0.852012 0.854870 Mg\n0.255251 0.602582 0.937336 Mg\n0.689183 0.857300 0.591347 B\n0.336513 0.667609 0.690294 B\n0.663485 0.332391 0.309707 B\n0.836512 0.332391 0.809707 B\n0.810815 0.857300 0.091347 B\n0.310816 0.142699 0.408653 B\n0.189184 0.142699 0.908654 B\n0.163486 0.667609 0.190294 B\n0.571879 0.796979 0.681460 O\n0.231455 0.677260 0.797844 O\n0.752577 0.445282 0.902136 O\n0.753238 0.759268 0.988983 O\n0.247422 0.554718 0.097864 O\n0.928119 0.796979 0.181460 O\n0.747421 0.445282 0.402136 O\n0.246761 0.240732 0.011017 O\n0.768218 0.006822 0.113020 O\n0.428120 0.203020 0.318541 O\n0.253238 0.240732 0.511017 O\n0.231781 0.993178 0.886981 O\n0.252577 0.554718 0.597864 O\n0.731780 0.006822 0.613020 O\n0.071879 0.203020 0.818541 O\n0.768543 0.322740 0.202156 O\n0.268219 0.993178 0.386981 O\n0.731454 0.322740 0.702156 O\n0.268544 0.677260 0.297844 O\n0.746760 0.759267 0.488983 O\n",
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{
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"created_at": "2022-09-04T14:36:11.331433Z",
"updated_at": "2022-09-04T14:36:11.331452Z",
"structure_string": "Na8 Si8 O20\n1.0\n4.851156 0.000000 0.000000\n0.000000 7.893372 -1.983907\n0.000000 0.009723 12.264646\nNa Si O\n8 8 20\ndirect\n0.778213 0.861197 0.526776 Na\n0.753261 0.379700 0.444258 Na\n0.253260 0.620300 0.055742 Na\n0.246740 0.620299 0.555742 Na\n0.746741 0.379700 0.944258 Na\n0.221787 0.138802 0.473224 Na\n0.721788 0.861198 0.026776 Na\n0.278213 0.138802 0.973224 Na\n0.201950 0.402311 0.776784 Si\n0.178708 0.026384 0.180860 Si\n0.678708 0.973615 0.319140 Si\n0.821293 0.973615 0.819140 Si\n0.321292 0.026384 0.680860 Si\n0.298050 0.402312 0.276783 Si\n0.798051 0.597688 0.223216 Si\n0.701951 0.597688 0.723216 Si\n0.652028 0.016869 0.712649 O\n0.152027 0.983130 0.787351 O\n0.258176 0.903744 0.561222 O\n0.629174 0.449451 0.267597 O\n0.758177 0.096255 0.938778 O\n0.741825 0.096256 0.438778 O\n0.241824 0.903744 0.061222 O\n0.267721 0.389422 0.902229 O\n0.767721 0.610577 0.597771 O\n0.732280 0.610577 0.097771 O\n0.847974 0.016869 0.212649 O\n0.232279 0.389422 0.402229 O\n0.755299 0.774452 0.821651 O\n0.744702 0.774452 0.321650 O\n0.244701 0.225547 0.178349 O\n0.870827 0.449451 0.767598 O\n0.370827 0.550548 0.732403 O\n0.129173 0.550548 0.232402 O\n0.255299 0.225547 0.678349 O\n0.347973 0.983131 0.287351 O\n",
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"structure_string": "Sr2 B5 H2 O11\n1.0\n4.021415 4.054197 -3.124082\n-4.021415 4.054197 3.124082\n0.016811 0.000000 6.378080\nSr B H O\n2 5 2 11\ndirect\n0.838086 0.243831 0.086048 Sr\n0.243831 0.838087 0.913951 Sr\n0.749860 0.897658 0.743962 B\n0.897658 0.749860 0.256038 B\n0.653373 0.653373 0.500000 B\n0.809460 0.336791 0.496091 B\n0.336790 0.809460 0.503909 B\n0.301481 0.373652 0.744883 H\n0.373652 0.301482 0.255117 H\n0.497522 0.911251 0.665483 O\n0.911251 0.497523 0.334516 O\n0.899464 0.899464 -0.000000 O\n0.799668 0.693057 0.737061 O\n0.401203 0.690197 0.416209 O\n0.108137 0.825012 0.450104 O\n0.825012 0.108137 0.549896 O\n0.690197 0.401203 0.583791 O\n0.386151 0.243313 0.916092 O\n0.693057 0.799668 0.262939 O\n0.243313 0.386151 0.083908 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-O-Si",
"density": 2.955413297220228,
"density_atomic": 0.0850272389897809,
"volume": 458.6765425217119,
"volume_molar": 7.08260180096378,
"formula_full": "Ca2 Mg5 Si8 O22 F2",
"formula_reduced": "Ca2Mg5Si8(O11F)2",
"formula_anonymous": "A2B2C5D8E22",
"energy_above_hull": 2.335804421923077,
"spacegroup": 12
}
]
}