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{
"id": "mp-961706",
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{
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"nsites": 46,
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"volume": 647.9614910078552,
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"formula_full": "Li8 Ga6 Si6 Br2 O24",
"formula_reduced": "Li4Ga3Si3BrO12",
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},
{
"id": "mp-1223291",
"created_at": "2022-09-04T14:44:49.898338Z",
"structure_string": "La2 Cu3 Ni1\n1.0\n3.894142 0.000000 0.000000\n0.000000 4.316330 0.000000\n0.000000 0.000000 7.315892\nLa Cu Ni\n2 3 1\ndirect\n0.000000 0.500000 0.010210 La\n0.000000 0.000000 0.492400 La\n0.500000 0.000000 0.832980 Cu\n0.500000 0.000000 0.168547 Cu\n0.500000 0.500000 0.665115 Cu\n0.500000 0.500000 0.330748 Ni\n",
"nsites": 6,
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"formula_full": "La2 Cu3 Ni1",
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"spacegroup": 25
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{
"id": "mp-684589",
"created_at": "2022-09-04T14:44:55.422609Z",
"structure_string": "Bi8 O10\n1.0\n5.475754 5.573663 0.000000\n-5.475754 5.573663 0.000000\n0.000000 0.839341 5.622731\nBi O\n8 10\ndirect\n0.198945 0.541088 0.745021 Bi\n0.235943 0.030966 0.758663 Bi\n0.766630 0.961959 0.701676 Bi\n0.712161 0.440788 0.797454 Bi\n0.030966 0.235943 0.258663 Bi\n0.440788 0.712161 0.297454 Bi\n0.541088 0.198945 0.245021 Bi\n0.961959 0.766630 0.201676 Bi\n0.240793 0.763931 0.000325 O\n0.978045 0.022285 0.969684 O\n0.485723 0.540127 0.643577 O\n0.168833 0.291876 0.555895 O\n0.696522 0.864384 0.360703 O\n0.763931 0.240793 0.500325 O\n0.022285 0.978045 0.469684 O\n0.540127 0.485723 0.143577 O\n0.291876 0.168833 0.055895 O\n0.864384 0.696522 0.860703 O\n",
"nsites": 18,
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"elements": [
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"volume": 343.2115842087627,
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"formula_full": "Bi8 O10",
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"spacegroup": 9
},
{
"id": "mp-865992",
"created_at": "2022-09-04T14:44:51.496498Z",
"structure_string": "Yb1 Sn1 Rh2\n1.0\n0.000000 3.267257 3.267257\n3.267257 0.000000 3.267257\n3.267257 3.267257 0.000000\nYb Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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},
{
"id": "mp-1026831",
"created_at": "2022-09-04T14:44:53.135033Z",
"structure_string": "Sr1 Li1 Mg14\n1.0\n6.598405 0.096666 0.000000\n-3.215487 5.569386 0.000000\n0.000000 0.000000 10.585321\nSr Li Mg\n1 1 14\ndirect\n0.159304 0.829652 0.125000 Sr\n0.171880 0.335940 0.125000 Li\n0.164313 0.332156 0.625000 Mg\n0.165796 0.832897 0.625000 Mg\n0.659399 0.335287 0.125000 Mg\n0.666835 0.331799 0.625000 Mg\n0.659399 0.824110 0.125000 Mg\n0.666835 0.835035 0.625000 Mg\n0.339756 0.175127 0.386877 Mg\n0.339756 0.175127 0.863123 Mg\n0.339756 0.664630 0.386877 Mg\n0.339756 0.664630 0.863123 Mg\n0.836692 0.168346 0.369521 Mg\n0.836692 0.168346 0.880479 Mg\n0.826916 0.663458 0.386529 Mg\n0.826916 0.663458 0.863471 Mg\n",
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{
"id": "mp-1225664",
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"structure_string": "Cu1 Ni1 Au1\n1.0\n-1.941590 -1.941590 0.000000\n0.000000 1.941590 -1.941590\n3.660966 -3.660966 -3.660966\nCu Ni Au\n1 1 1\ndirect\n0.666667 0.333333 0.350923 Cu\n0.333333 0.666667 0.651221 Ni\n0.000000 0.000000 0.997856 Au\n",
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{
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"created_at": "2022-09-04T14:44:53.149235Z",
"structure_string": "Ir2 Pb2\n1.0\n2.098942 -3.635474 0.000000\n2.098942 3.635474 0.000000\n0.000000 0.000000 5.675729\nIr Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.333333 0.666667 0.250000 Pb\n0.666667 0.333333 0.750000 Pb\n",
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{
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"structure_string": "Cs4 Ge2 P8 O26\n1.0\n5.055803 0.000000 0.000000\n1.276389 7.918395 0.000000\n1.609643 1.305764 16.096644\nCs Ge P O\n4 2 8 26\ndirect\n0.271776 0.294873 0.028958 Cs\n0.674467 0.743314 0.488597 Cs\n0.728224 0.705127 0.971042 Cs\n0.325533 0.256686 0.511403 Cs\n0.550868 0.938253 0.241735 Ge\n0.449132 0.061747 0.758265 Ge\n0.663373 0.406868 0.696478 P\n0.315052 0.683905 0.786565 P\n0.336627 0.593132 0.303522 P\n0.684948 0.316095 0.213435 P\n0.983040 0.087570 0.335225 P\n0.016960 0.912430 0.664775 P\n0.114914 0.784540 0.152851 P\n0.885086 0.215460 0.847149 P\n0.808053 0.420226 0.612675 O\n0.551180 0.711712 0.290449 O\n0.204446 0.707802 0.072731 O\n0.887332 0.152278 0.417677 O\n0.946894 0.241357 0.260590 O\n0.446335 0.834858 0.806424 O\n0.277299 0.924469 0.171618 O\n0.826690 0.949308 0.311442 O\n0.289832 0.021646 0.328356 O\n0.142986 0.638227 0.230134 O\n0.745102 0.433215 0.140550 O\n0.710168 0.978354 0.671644 O\n0.487962 0.405274 0.286527 O\n0.189288 0.141841 0.843826 O\n0.512038 0.594726 0.713473 O\n0.112668 0.847722 0.582323 O\n0.722701 0.075531 0.828382 O\n0.053106 0.758643 0.739410 O\n0.191947 0.579774 0.387325 O\n0.810712 0.858159 0.156174 O\n0.254898 0.566785 0.859450 O\n0.173310 0.050692 0.688558 O\n0.857014 0.361773 0.769866 O\n0.553665 0.165142 0.193576 O\n0.795554 0.292198 0.927269 O\n0.448820 0.288288 0.709551 O\n",
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{
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{
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"structure_string": "Si18 C16 N2 O38\n1.0\n9.685265 0.000000 0.000000\n0.000000 7.465749 0.000000\n0.000000 7.173695 16.049059\nSi C N O\n18 16 2 38\ndirect\n0.798115 0.070589 0.472172 Si\n0.798115 0.929411 0.027828 Si\n0.201885 0.929411 0.527828 Si\n0.201885 0.070589 0.972172 Si\n0.392985 0.300886 0.457909 Si\n0.392985 0.699114 0.042091 Si\n0.607015 0.699114 0.542091 Si\n0.607015 0.300886 0.957909 Si\n0.600868 0.283858 0.319682 Si\n0.600868 0.716142 0.180318 Si\n0.399132 0.716142 0.680318 Si\n0.399132 0.283858 0.819682 Si\n0.648956 0.259176 0.573602 Si\n0.648956 0.740824 0.926398 Si\n0.351044 0.740824 0.426398 Si\n0.351044 0.259176 0.073602 Si\n0.453999 0.000000 0.250000 Si\n0.546001 0.000000 0.750000 Si\n0.229524 0.594315 0.226216 C\n0.229524 0.405685 0.273784 C\n0.770476 0.405685 0.773784 C\n0.770476 0.594315 0.726216 C\n0.909668 0.362006 0.175535 C\n0.909668 0.637994 0.324465 C\n0.090332 0.637994 0.824465 C\n0.090332 0.362006 0.675535 C\n0.891595 0.265665 0.130892 C\n0.891595 0.734335 0.369108 C\n0.108405 0.734335 0.869108 C\n0.108405 0.265665 0.630892 C\n0.957741 0.452466 0.221626 C\n0.957741 0.547534 0.278374 C\n0.042259 0.547534 0.778374 C\n0.042259 0.452466 0.721626 C\n0.079989 0.500000 0.250000 N\n0.920011 0.500000 0.750000 N\n0.736268 0.189079 0.378538 O\n0.736268 0.810921 0.121462 O\n0.263732 0.810921 0.621462 O\n0.263732 0.189079 0.878538 O\n0.774231 0.195525 0.528241 O\n0.774231 0.804475 0.971759 O\n0.225769 0.804475 0.471759 O\n0.225769 0.195525 0.028241 O\n0.501087 0.229324 0.535571 O\n0.501087 0.770676 0.964429 O\n0.498913 0.770676 0.464429 O\n0.498913 0.229324 0.035571 O\n0.474218 0.307380 0.375740 O\n0.474218 0.692620 0.124260 O\n0.525782 0.692620 0.624260 O\n0.525782 0.307380 0.875740 O\n0.553432 0.146434 0.273097 O\n0.553432 0.853566 0.226903 O\n0.446568 0.853566 0.726903 O\n0.446568 0.146434 0.773097 O\n0.642838 0.500000 0.250000 O\n0.357162 0.500000 0.750000 O\n0.969794 0.054768 0.458282 O\n0.969794 0.945232 0.041718 O\n0.030206 0.945232 0.541718 O\n0.030206 0.054768 0.958282 O\n0.732654 0.854354 0.519409 O\n0.732654 0.145646 0.980591 O\n0.267346 0.145646 0.480591 O\n0.267346 0.854354 0.019409 O\n0.670842 0.486461 0.558352 O\n0.670842 0.513539 0.941648 O\n0.329158 0.513539 0.441648 O\n0.329158 0.486461 0.058352 O\n0.647397 0.122549 0.672564 O\n0.647397 0.877451 0.827436 O\n0.352603 0.877451 0.327436 O\n0.352603 0.122549 0.172564 O\n",
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"nelements": 4,
"elements": [
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"C",
"N",
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],
"chemical_system": "C-N-O-Si",
"density": 1.9084159725329914,
"density_atomic": 0.06376718615004381,
"volume": 1160.4714660903876,
"volume_molar": 9.443949346972811,
"formula_full": "Si18 C16 N2 O38",
"formula_reduced": "Si9C8NO19",
"formula_anonymous": "AB8C9D19",
"energy": -562.90500793,
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"formation_energy": null,
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"energy_uncorrected": -556.06500793,
"band_gap": 0.0,
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"total_magnetization": 1.9992472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.010000Z",
"spacegroup": 13
},
{
"id": "mp-774757",
"created_at": "2022-09-04T14:44:56.034512Z",
"structure_string": "Na12 P4 H48 C4 O44\n1.0\n12.365720 0.000000 0.000000\n0.000000 8.987625 0.000000\n0.000000 6.463462 10.095674\nNa P H C O\n12 4 48 4 44\ndirect\n0.068998 0.343384 0.759171 Na\n0.759545 0.358441 0.773755 Na\n0.335508 0.998999 0.231255 Na\n0.259545 0.641559 0.726245 Na\n0.568998 0.656616 0.740829 Na\n0.835508 0.001001 0.268745 Na\n0.164492 0.998999 0.731255 Na\n0.431002 0.343384 0.259171 Na\n0.740455 0.358441 0.273755 Na\n0.664492 0.001001 0.768745 Na\n0.240455 0.641559 0.226245 Na\n0.931002 0.656616 0.240829 Na\n0.589645 0.861125 0.291629 P\n0.089645 0.138875 0.208371 P\n0.910355 0.861125 0.791629 P\n0.410355 0.138875 0.708371 P\n0.542898 0.140275 0.866367 H\n0.880589 0.097737 0.969894 H\n0.263964 0.131097 0.893285 H\n0.613632 0.192510 0.945126 H\n0.241910 0.404120 0.604051 H\n0.579088 0.399849 0.634091 H\n0.189266 0.160004 0.987258 H\n0.181744 0.582004 0.506450 H\n0.405538 0.318203 0.860777 H\n0.938307 0.229062 0.997181 H\n0.634648 0.588340 0.542898 H\n0.918701 0.484027 0.733529 H\n0.418701 0.515973 0.766471 H\n0.134648 0.411660 0.957102 H\n0.438307 0.770938 0.502819 H\n0.905538 0.681797 0.639223 H\n0.681744 0.417996 0.993550 H\n0.689266 0.839996 0.512742 H\n0.079088 0.600151 0.865909 H\n0.741910 0.595880 0.895949 H\n0.113632 0.807490 0.554874 H\n0.763964 0.868903 0.606715 H\n0.380589 0.902263 0.530106 H\n0.042898 0.859725 0.633633 H\n0.957102 0.140275 0.366367 H\n0.619411 0.097737 0.469894 H\n0.236036 0.131097 0.393285 H\n0.886368 0.192510 0.445126 H\n0.258090 0.404120 0.104051 H\n0.920912 0.399849 0.134091 H\n0.310734 0.160004 0.487258 H\n0.318256 0.582004 0.006450 H\n0.094462 0.318203 0.360777 H\n0.561693 0.229062 0.497181 H\n0.865352 0.588340 0.042898 H\n0.581299 0.484027 0.233529 H\n0.081299 0.515973 0.266471 H\n0.365352 0.411660 0.457102 H\n0.061693 0.770938 0.002819 H\n0.594462 0.681797 0.139223 H\n0.818256 0.417996 0.493550 H\n0.810734 0.839996 0.012742 H\n0.420912 0.600151 0.365909 H\n0.758090 0.595880 0.395949 H\n0.386368 0.807490 0.054874 H\n0.736036 0.868903 0.106715 H\n0.119411 0.902263 0.030106 H\n0.457102 0.859725 0.133633 H\n0.086623 0.891945 0.291217 C\n0.586623 0.108055 0.208783 C\n0.413377 0.891945 0.791217 C\n0.913377 0.108055 0.708783 C\n0.619678 0.148719 0.886656 O\n0.186911 0.127433 0.920003 O\n0.910636 0.219142 0.922766 O\n0.202380 0.502796 0.600170 O\n0.615351 0.497720 0.635278 O\n0.603590 0.839957 0.172951 O\n0.908550 0.570603 0.639249 O\n0.177799 0.810506 0.321169 O\n0.479704 0.788540 0.360903 O\n0.408550 0.429397 0.860751 O\n0.994289 0.821399 0.319872 O\n0.687890 0.786761 0.387788 O\n0.115351 0.502280 0.864722 O\n0.702380 0.497204 0.899830 O\n0.410636 0.780858 0.577234 O\n0.686911 0.872567 0.579997 O\n0.187890 0.213239 0.112212 O\n0.494289 0.178601 0.180128 O\n0.119678 0.851281 0.613344 O\n0.979704 0.211460 0.139097 O\n0.677799 0.189494 0.178831 O\n0.896410 0.839957 0.672951 O\n0.103590 0.160043 0.327049 O\n0.322201 0.810506 0.821169 O\n0.020296 0.788540 0.860903 O\n0.880322 0.148719 0.386656 O\n0.505711 0.821399 0.819872 O\n0.812110 0.786761 0.887788 O\n0.313089 0.127433 0.420003 O\n0.589364 0.219142 0.422766 O\n0.297620 0.502796 0.100170 O\n0.884649 0.497720 0.135278 O\n0.312110 0.213239 0.612212 O\n0.005711 0.178601 0.680128 O\n0.591450 0.570603 0.139249 O\n0.520296 0.211460 0.639097 O\n0.822201 0.189494 0.678831 O\n0.091450 0.429397 0.360751 O\n0.396410 0.160043 0.827049 O\n0.384649 0.502280 0.364722 O\n0.797620 0.497204 0.399830 O\n0.089364 0.780858 0.077234 O\n0.813089 0.872567 0.079997 O\n0.380322 0.851281 0.113344 O\n",
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"elements": [
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],
"chemical_system": "C-H-Na-O-P",
"density": 1.7762010450991714,
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"volume_molar": 6.0329892305060255,
"formula_full": "Na12 P4 H48 C4 O44",
"formula_reduced": "Na3PH12CO11",
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"energy": -630.73156465,
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"updated_at": "2021-11-28T01:36:45.059000Z",
"spacegroup": 14
}
]
}