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{
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{
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{
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"structure_string": "Cs1 Au1 Cl3\n1.0\n5.206833 0.000000 0.000000\n0.000000 5.206833 0.000000\n0.000000 0.000000 5.206833\nCs Au Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
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{
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"structure_string": "Ba4 Sr4 Bi12\n1.0\n6.921548 0.000000 0.000000\n0.000000 7.109709 0.000000\n0.000000 0.000000 15.503800\nBa Sr Bi\n4 4 12\ndirect\n0.545768 0.500000 0.250000 Ba\n0.454232 0.500000 0.750000 Ba\n0.954232 0.000000 0.250000 Ba\n0.045768 0.000000 0.750000 Ba\n0.750000 0.750000 0.000029 Sr\n0.250000 0.250000 0.999971 Sr\n0.750000 0.250000 0.499971 Sr\n0.250000 0.750000 0.500029 Sr\n0.750000 0.750000 0.441754 Bi\n0.250000 0.250000 0.558246 Bi\n0.750000 0.250000 0.058246 Bi\n0.250000 0.750000 0.941754 Bi\n0.065827 0.551974 0.148917 Bi\n0.934173 0.448026 0.851083 Bi\n0.065827 0.448026 0.351083 Bi\n0.434173 0.051974 0.351083 Bi\n0.934173 0.551974 0.648917 Bi\n0.565827 0.948026 0.648917 Bi\n0.434173 0.948026 0.148917 Bi\n0.565827 0.051974 0.851083 Bi\n",
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{
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"structure_string": "Li4 Ga4 Br12\n1.0\n10.620692 0.000000 0.000000\n0.000000 6.696748 0.000000\n0.000000 0.521041 8.139741\nLi Ga Br\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.250000 0.030471 0.961932 Ga\n0.750000 0.865188 0.757093 Ga\n0.750000 0.969529 0.038068 Ga\n0.250000 0.134812 0.242907 Ga\n0.569243 0.666232 0.686021 Br\n0.430757 0.333768 0.313979 Br\n0.930757 0.666232 0.686021 Br\n0.750000 0.327459 0.069017 Br\n0.069766 0.176466 0.812259 Br\n0.569766 0.823534 0.187741 Br\n0.930234 0.823534 0.187741 Br\n0.430234 0.176466 0.812259 Br\n0.069243 0.333768 0.313979 Br\n0.750000 0.130192 0.540882 Br\n0.250000 0.869808 0.459118 Br\n0.250000 0.672541 0.930983 Br\n",
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{
"id": "mp-10791",
"created_at": "2022-09-04T14:41:08.626090Z",
"structure_string": "Er12 B12 O36\n1.0\n7.182487 0.000000 0.000000\n1.966111 8.766162 0.000000\n0.744711 1.351910 9.716341\nEr B O\n12 12 36\ndirect\n0.263147 0.558487 0.972598 Er\n0.736853 0.441513 0.027402 Er\n0.750682 0.957651 0.519035 Er\n0.249318 0.042349 0.480965 Er\n0.902165 0.067382 0.837097 Er\n0.097835 0.932618 0.162903 Er\n0.097310 0.435876 0.670997 Er\n0.902690 0.564124 0.329003 Er\n0.564261 0.558478 0.656790 Er\n0.435739 0.441522 0.343210 Er\n0.427272 0.943014 0.845033 Er\n0.572728 0.056986 0.154967 Er\n0.477841 0.284884 0.921867 B\n0.522159 0.715116 0.078133 B\n0.466458 0.779790 0.386601 B\n0.533542 0.220210 0.613399 B\n0.831426 0.728028 0.794047 B\n0.168574 0.271972 0.205953 B\n0.219519 0.782752 0.691914 B\n0.780481 0.217248 0.308086 B\n0.885101 0.743774 0.051440 B\n0.114899 0.256226 0.948560 B\n0.106700 0.752255 0.447746 B\n0.893300 0.247745 0.552253 B\n0.064957 0.185908 0.629903 O\n0.935043 0.814092 0.370097 O\n0.941198 0.318316 0.873257 O\n0.058802 0.681684 0.126743 O\n0.920106 0.161073 0.427755 O\n0.079894 0.838927 0.572245 O\n0.081475 0.334566 0.080668 O\n0.918525 0.665434 0.919332 O\n0.850247 0.412720 0.534416 O\n0.149753 0.587280 0.465584 O\n0.152822 0.089995 0.964475 O\n0.847178 0.910005 0.035525 O\n0.268109 0.817674 0.363633 O\n0.731891 0.182326 0.636367 O\n0.271432 0.323509 0.872371 O\n0.728568 0.676491 0.127629 O\n0.843189 0.124666 0.197560 O\n0.156811 0.875334 0.802440 O\n0.168503 0.370091 0.300760 O\n0.831497 0.629909 0.699240 O\n0.755183 0.383569 0.263013 O\n0.244817 0.616431 0.736987 O\n0.245948 0.116667 0.239788 O\n0.754052 0.883333 0.760212 O\n0.453619 0.093036 0.625619 O\n0.546381 0.906964 0.374381 O\n0.435114 0.592687 0.149305 O\n0.564886 0.407313 0.850695 O\n0.566127 0.631726 0.416099 O\n0.433873 0.368274 0.583901 O\n0.428480 0.872837 0.088185 O\n0.571520 0.127163 0.911815 O\n0.591463 0.187052 0.367974 O\n0.408537 0.812948 0.632026 O\n0.473756 0.310728 0.071236 O\n0.526244 0.689272 0.928764 O\n",
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{
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"structure_string": "Mn8 Si8 O24\n1.0\n9.309080 0.000000 0.000000\n0.000000 5.370218 0.000000\n0.000000 2.211828 9.496976\nMn Si O\n8 8 24\ndirect\n0.150665 0.518981 0.748935 Mn\n0.349335 0.018981 0.748935 Mn\n0.017921 0.975820 0.253443 Mn\n0.982079 0.024180 0.746557 Mn\n0.517921 0.524180 0.746557 Mn\n0.650665 0.981019 0.251065 Mn\n0.849335 0.481019 0.251065 Mn\n0.482079 0.475820 0.253443 Mn\n0.161616 0.743470 0.043419 Si\n0.661616 0.756530 0.956581 Si\n0.838384 0.256530 0.956581 Si\n0.164775 0.304743 0.450108 Si\n0.835225 0.695257 0.549892 Si\n0.335225 0.804743 0.450108 Si\n0.338384 0.243470 0.043419 Si\n0.664775 0.195257 0.549892 Si\n0.007344 0.715702 0.120512 O\n0.263224 0.484920 0.101382 O\n0.658804 0.267306 0.377642 O\n0.158804 0.232694 0.622358 O\n0.507344 0.784298 0.879488 O\n0.341133 0.307456 0.871549 O\n0.992656 0.284298 0.879488 O\n0.710873 0.884794 0.600901 O\n0.158867 0.807456 0.871549 O\n0.658867 0.692544 0.128451 O\n0.236776 0.984920 0.101382 O\n0.492656 0.215702 0.120512 O\n0.763224 0.015080 0.898618 O\n0.980651 0.745072 0.629489 O\n0.210873 0.615206 0.399099 O\n0.019349 0.254928 0.370511 O\n0.789127 0.384794 0.600901 O\n0.841196 0.767306 0.377642 O\n0.736776 0.515080 0.898618 O\n0.519349 0.245072 0.629489 O\n0.841133 0.192544 0.128451 O\n0.341196 0.732694 0.622358 O\n0.480651 0.754928 0.370511 O\n0.289127 0.115206 0.399099 O\n",
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{
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"structure_string": "K2 Sn2 N6\n1.0\n3.390994 -5.873374 0.000000\n3.390994 5.873374 0.000000\n0.000000 0.000000 7.831292\nK Sn N\n2 2 6\ndirect\n0.666667 0.333333 0.105646 K\n0.333333 0.666667 0.894354 K\n0.666667 0.333333 0.619523 Sn\n0.333333 0.666667 0.380477 Sn\n0.917040 0.605741 0.773534 N\n0.394259 0.311299 0.773534 N\n0.688701 0.082960 0.773534 N\n0.082960 0.394259 0.226466 N\n0.605741 0.688701 0.226466 N\n0.311299 0.917040 0.226466 N\n",
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"created_at": "2022-09-04T14:41:06.561900Z",
"structure_string": "Rb4 Cr4 I12\n1.0\n4.063186 7.020657 0.000000\n-4.063186 7.020657 0.000000\n0.000000 1.518979 14.340695\nRb Cr I\n4 4 12\ndirect\n0.319770 0.347961 0.117844 Rb\n0.652039 0.680230 0.882156 Rb\n0.291398 0.385368 0.619424 Rb\n0.614632 0.708602 0.380576 Rb\n0.967071 0.034703 0.249688 Cr\n0.965297 0.032929 0.750312 Cr\n0.932688 0.067312 0.500000 Cr\n0.003799 0.996201 0.000000 Cr\n0.144211 0.188856 0.835827 I\n0.811144 0.855789 0.164173 I\n0.783174 0.882110 0.663651 I\n0.117890 0.216826 0.336349 I\n0.611772 0.218519 0.397493 I\n0.781481 0.388228 0.602507 I\n0.682013 0.158967 0.893777 I\n0.841033 0.317987 0.106223 I\n0.098511 0.748645 0.391827 I\n0.251355 0.901489 0.608173 I\n0.158366 0.676646 0.896289 I\n0.323354 0.841634 0.103711 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"I"
],
"chemical_system": "Cr-I-Rb",
"density": 4.206712450178756,
"density_atomic": 0.02444473545221002,
"volume": 818.1720779552074,
"volume_molar": 24.635737096739764,
"formula_full": "Rb4 Cr4 I12",
"formula_reduced": "RbCrI3",
"formula_anonymous": "ABC3",
"energy": -80.83041617,
"energy_per_atom": -4.0415208085000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.28241617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0062499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.381000Z",
"spacegroup": 5
},
{
"id": "mp-998536",
"created_at": "2022-09-04T14:40:59.100986Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.419521 0.000000 0.000000\n0.000000 9.846748 0.000000\n0.000000 0.000000 16.384025\nRb Ca Br\n4 4 12\ndirect\n0.250000 0.569749 0.678723 Rb\n0.750000 0.430251 0.321277 Rb\n0.250000 0.069749 0.821277 Rb\n0.750000 0.930251 0.178723 Rb\n0.750000 0.669124 0.944669 Ca\n0.250000 0.330876 0.055331 Ca\n0.750000 0.169124 0.555331 Ca\n0.250000 0.830876 0.444669 Ca\n0.250000 0.832499 0.008792 Br\n0.750000 0.167501 0.991208 Br\n0.250000 0.332499 0.491208 Br\n0.750000 0.667501 0.508792 Br\n0.750000 0.518181 0.101143 Br\n0.250000 0.481819 0.898857 Br\n0.750000 0.018181 0.398857 Br\n0.250000 0.981819 0.601143 Br\n0.750000 0.790407 0.788501 Br\n0.250000 0.209593 0.211499 Br\n0.750000 0.290407 0.711499 Br\n0.250000 0.709593 0.288501 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.4026710053883096,
"density_atomic": 0.028050549175815682,
"volume": 712.998518305067,
"volume_molar": 21.46888719452275,
"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy": -77.25466001,
"energy_per_atom": -3.8627330004999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.84666001,
"band_gap": 4.2996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.308000Z",
"spacegroup": 62
},
{
"id": "mp-765457",
"created_at": "2022-09-04T14:41:07.822841Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.195478 0.000000 0.000000\n0.000000 5.977207 0.000000\n0.000000 0.000000 8.338164\nLi Mn F\n4 4 12\ndirect\n0.969885 0.646157 0.750000 Li\n0.530115 0.146157 0.750000 Li\n0.469885 0.853843 0.250000 Li\n0.030115 0.353843 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.340274 0.526104 0.250000 F\n0.316648 0.198538 0.572343 F\n0.316648 0.198538 0.927657 F\n0.183352 0.698538 0.572343 F\n0.183352 0.698538 0.927657 F\n0.159726 0.026104 0.250000 F\n0.840274 0.973896 0.750000 F\n0.816648 0.301462 0.427657 F\n0.816648 0.301462 0.072343 F\n0.683352 0.801462 0.072343 F\n0.683352 0.801462 0.427657 F\n0.659726 0.473896 0.750000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0493175697515778,
"density_atomic": 0.0772388424016714,
"volume": 258.9370759337948,
"volume_molar": 7.796777596280604,
"formula_full": "Li4 Mn4 F12",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -127.37580247,
"energy_per_atom": -6.3687901235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.15980247,
"band_gap": 2.9514,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9995612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.967000Z",
"spacegroup": 62
}
]
}