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{
"id": "mp-1194957",
"created_at": "2022-09-04T14:42:01.492994Z",
"structure_string": "Hg4 Te8 Xe6 O8 F52\n1.0\n18.605830 0.000000 0.000000\n0.000000 9.419066 0.000000\n0.000000 5.484831 8.654988\nHg Te Xe O F\n4 8 6 8 52\ndirect\n0.392622 0.063039 0.958162 Hg\n0.107378 0.063039 0.458162 Hg\n0.607378 0.936961 0.041838 Hg\n0.892622 0.936961 0.541838 Hg\n0.252725 0.338412 0.936708 Te\n0.247275 0.338412 0.436708 Te\n0.747275 0.661588 0.063292 Te\n0.752725 0.661588 0.563292 Te\n0.453351 0.833997 0.797566 Te\n0.046649 0.833997 0.297566 Te\n0.546649 0.166003 0.202434 Te\n0.953351 0.166003 0.702434 Te\n0.309697 0.849012 0.407474 Xe\n0.190303 0.849012 0.907474 Xe\n0.690303 0.150988 0.592526 Xe\n0.809697 0.150988 0.092526 Xe\n0.500000 0.500000 0.500000 Xe\n0.000000 0.500000 0.000000 Xe\n0.325438 0.178140 0.034667 O\n0.174562 0.178140 0.534667 O\n0.674562 0.821860 0.965333 O\n0.825438 0.821860 0.465333 O\n0.468632 0.934214 0.912298 O\n0.031368 0.934214 0.412298 O\n0.531368 0.065786 0.087702 O\n0.968632 0.065786 0.587702 O\n0.393606 0.842950 0.275439 F\n0.106394 0.842950 0.775439 F\n0.606394 0.157050 0.724561 F\n0.893606 0.157050 0.224561 F\n0.226733 0.856702 0.539589 F\n0.273267 0.856702 0.039589 F\n0.773267 0.143298 0.460411 F\n0.726733 0.143298 0.960411 F\n0.457175 0.340266 0.719898 F\n0.042825 0.340266 0.219898 F\n0.542825 0.659734 0.280102 F\n0.957175 0.659734 0.780102 F\n0.292400 0.476583 0.999503 F\n0.207600 0.476583 0.499503 F\n0.707600 0.523417 0.000497 F\n0.792400 0.523417 0.500497 F\n0.201960 0.220292 0.864555 F\n0.298040 0.220292 0.364555 F\n0.798040 0.779708 0.135445 F\n0.701960 0.779708 0.635445 F\n0.300635 0.466835 0.745116 F\n0.199365 0.466835 0.245116 F\n0.699365 0.533165 0.254884 F\n0.800635 0.533165 0.754884 F\n0.197114 0.229654 0.119370 F\n0.302886 0.229654 0.619370 F\n0.802886 0.770346 0.880630 F\n0.697114 0.770346 0.380630 F\n0.177796 0.496933 0.849836 F\n0.322204 0.496933 0.349836 F\n0.822204 0.503067 0.150164 F\n0.677796 0.503067 0.650164 F\n0.352190 0.861294 0.786617 F\n0.147810 0.861294 0.286617 F\n0.647810 0.138706 0.213383 F\n0.852190 0.138706 0.713383 F\n0.552392 0.801205 0.792133 F\n0.947608 0.801205 0.292133 F\n0.447608 0.198795 0.207867 F\n0.052392 0.198795 0.707867 F\n0.441159 0.730018 0.685104 F\n0.058841 0.730018 0.185104 F\n0.558841 0.269982 0.314896 F\n0.941159 0.269982 0.814896 F\n0.459687 0.038513 0.604643 F\n0.040313 0.038513 0.104643 F\n0.540313 0.961487 0.395357 F\n0.959687 0.961487 0.895357 F\n0.443903 0.619453 0.976894 F\n0.056097 0.619453 0.476894 F\n0.556097 0.380547 0.023106 F\n0.943903 0.380547 0.523106 F\n",
"nsites": 78,
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"elements": [
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"Te",
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],
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"density_atomic": 0.05142463810250738,
"volume": 1516.782672238132,
"volume_molar": 11.710613787880739,
"formula_full": "Hg4 Te8 Xe6 O8 F52",
"formula_reduced": "Hg2Te4Xe3(O2F13)2",
"formula_anonymous": "A2B3C4D4E26",
"energy": -306.61291375,
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"updated_at": "2021-11-28T01:35:32.782000Z",
"spacegroup": 14
},
{
"id": "mp-722288",
"created_at": "2022-09-04T14:42:01.495284Z",
"structure_string": "K2 Co1 H4 Se2 O10\n1.0\n6.673136 0.000000 0.000000\n-2.857423 7.123183 0.000000\n-1.476885 -1.250802 5.254325\nK Co H Se O\n2 1 4 2 10\ndirect\n0.257452 0.282800 0.678970 K\n0.742548 0.717200 0.321030 K\n0.000000 0.000000 0.000000 Co\n0.625274 0.839230 0.868185 H\n0.374726 0.160770 0.131815 H\n0.689778 0.134954 0.982543 H\n0.310222 0.865046 0.017457 H\n0.772078 0.360628 0.693145 Se\n0.227922 0.639372 0.306855 Se\n0.909467 0.143592 0.728927 O\n0.090533 0.856408 0.271073 O\n0.921592 0.637558 0.747257 O\n0.078408 0.362442 0.252743 O\n0.661969 0.393490 0.870831 O\n0.338031 0.606510 0.129169 O\n0.616448 0.262391 0.420641 O\n0.383552 0.737609 0.579359 O\n0.722008 0.974386 0.006723 O\n0.277992 0.025614 0.993277 O\n",
"nsites": 19,
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"elements": [
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"chemical_system": "Co-H-K-O-Se",
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"density_atomic": 0.07607335869520537,
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"volume_molar": 7.916228313420785,
"formula_full": "K2 Co1 H4 Se2 O10",
"formula_reduced": "K2CoH4(SeO5)2",
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"energy": -89.84555542,
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"updated_at": "2021-11-28T01:35:37.511000Z",
"spacegroup": 2
},
{
"id": "mp-1037845",
"created_at": "2022-09-04T14:42:01.611356Z",
"structure_string": "Hf1 Mg30 Mn1 O32\n1.0\n8.622420 0.000000 0.000000\n0.000000 8.622420 0.000000\n0.000000 0.000000 8.573339\nHf Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247174 0.247174 0.000000 Mg\n0.752826 0.247174 0.000000 Mg\n0.247174 0.752826 0.000000 Mg\n0.752826 0.752826 0.000000 Mg\n0.248800 0.248800 0.500000 Mg\n0.751200 0.248800 0.500000 Mg\n0.248800 0.751200 0.500000 Mg\n0.751200 0.751200 0.500000 Mg\n0.249871 0.000000 0.251537 Mg\n0.750129 0.000000 0.251537 Mg\n0.243430 0.500000 0.254251 Mg\n0.756570 0.500000 0.254251 Mg\n0.249871 0.000000 0.748463 Mg\n0.750129 0.000000 0.748463 Mg\n0.243430 0.500000 0.745749 Mg\n0.756570 0.500000 0.745749 Mg\n0.000000 0.249871 0.251537 Mg\n0.500000 0.243430 0.254251 Mg\n0.000000 0.750129 0.251537 Mg\n0.500000 0.756570 0.254251 Mg\n0.000000 0.249871 0.748463 Mg\n0.500000 0.243430 0.745749 Mg\n0.000000 0.750129 0.748463 Mg\n0.500000 0.756570 0.745749 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.257024 O\n0.500000 0.000000 0.252300 O\n0.000000 0.500000 0.252300 O\n0.500000 0.500000 0.246217 O\n0.000000 0.000000 0.742976 O\n0.500000 0.000000 0.747700 O\n0.000000 0.500000 0.747700 O\n0.500000 0.500000 0.753783 O\n0.250469 0.250469 0.250190 O\n0.749531 0.250469 0.250190 O\n0.250469 0.749531 0.250190 O\n0.749531 0.749531 0.250190 O\n0.250469 0.250469 0.749810 O\n0.749531 0.250469 0.749810 O\n0.250469 0.749531 0.749810 O\n0.749531 0.749531 0.749810 O\n0.256377 0.000000 0.000000 O\n0.743623 0.000000 0.000000 O\n0.243707 0.500000 0.000000 O\n0.756293 0.500000 0.000000 O\n0.251342 0.000000 0.500000 O\n0.748658 0.000000 0.500000 O\n0.251771 0.500000 0.500000 O\n0.748229 0.500000 0.500000 O\n0.000000 0.256377 0.000000 O\n0.500000 0.243707 0.000000 O\n0.000000 0.743623 0.000000 O\n0.500000 0.756293 0.000000 O\n0.000000 0.251342 0.500000 O\n0.500000 0.251771 0.500000 O\n0.000000 0.748658 0.500000 O\n0.500000 0.748229 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Hf-Mg-Mn-O",
"density": 3.8415179091574077,
"density_atomic": 0.10040876610089401,
"volume": 637.3945471622538,
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"formula_full": "Hf1 Mg30 Mn1 O32",
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"energy": -414.5479168,
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"spacegroup": 123
},
{
"id": "mp-554028",
"created_at": "2022-09-04T14:42:01.469519Z",
"structure_string": "Na40 Li8 Mn16 O64\n1.0\n10.561257 0.000000 0.000000\n0.000000 10.616627 0.000000\n0.000000 0.000000 15.210521\nNa Li Mn O\n40 8 16 64\ndirect\n0.777786 0.006635 0.503987 Na\n0.757782 0.244630 0.896287 Na\n0.483085 0.291551 0.250000 Na\n0.723458 0.762436 0.362248 Na\n0.242218 0.755370 0.396287 Na\n0.276542 0.237564 0.637752 Na\n0.722214 0.506635 0.996013 Na\n0.277786 0.493365 0.003987 Na\n0.722214 0.506635 0.503987 Na\n0.570978 0.231129 0.750000 Na\n0.276542 0.237564 0.862248 Na\n0.518733 0.009790 0.112476 Na\n0.981267 0.509790 0.387524 Na\n0.757782 0.244630 0.603713 Na\n0.777786 0.006635 0.996013 Na\n0.723458 0.762436 0.137752 Na\n0.776542 0.262436 0.362248 Na\n0.018733 0.490210 0.612476 Na\n0.257782 0.255370 0.396287 Na\n0.929022 0.731129 0.750000 Na\n0.481267 0.990210 0.612476 Na\n0.516915 0.708449 0.750000 Na\n0.223458 0.737564 0.637752 Na\n0.222214 0.993365 0.496013 Na\n0.518733 0.009790 0.387524 Na\n0.742218 0.744630 0.896287 Na\n0.018733 0.490210 0.887524 Na\n0.257782 0.255370 0.103713 Na\n0.742218 0.744630 0.603713 Na\n0.429022 0.768871 0.250000 Na\n0.070978 0.268871 0.250000 Na\n0.981267 0.509790 0.112476 Na\n0.983085 0.208449 0.750000 Na\n0.776542 0.262436 0.137752 Na\n0.223458 0.737564 0.862248 Na\n0.242218 0.755370 0.103713 Na\n0.481267 0.990210 0.887524 Na\n0.222214 0.993365 0.003987 Na\n0.277786 0.493365 0.496013 Na\n0.016915 0.791551 0.250000 Na\n0.002340 0.987310 0.860115 Li\n0.997660 0.012690 0.139885 Li\n0.002340 0.987310 0.639885 Li\n0.502340 0.512690 0.139885 Li\n0.497660 0.487310 0.860115 Li\n0.497660 0.487310 0.639885 Li\n0.997660 0.012690 0.360115 Li\n0.502340 0.512690 0.360115 Li\n0.493834 0.748053 0.499461 Mn\n0.506166 0.251947 0.999461 Mn\n0.493834 0.748053 0.000539 Mn\n0.254297 0.020709 0.250000 Mn\n0.228696 0.492918 0.750000 Mn\n0.506166 0.251947 0.500539 Mn\n0.006166 0.248053 0.000539 Mn\n0.006166 0.248053 0.499461 Mn\n0.754297 0.479291 0.750000 Mn\n0.271304 0.992918 0.750000 Mn\n0.993834 0.751947 0.999461 Mn\n0.245703 0.520709 0.250000 Mn\n0.745703 0.979291 0.750000 Mn\n0.771304 0.507082 0.250000 Mn\n0.728696 0.007082 0.250000 Mn\n0.993834 0.751947 0.500539 Mn\n0.114954 0.610405 0.750000 O\n0.683307 0.047310 0.842473 O\n0.614954 0.889595 0.250000 O\n0.111845 0.640424 0.988031 O\n0.449749 0.363435 0.071744 O\n0.949749 0.136565 0.571744 O\n0.459337 0.680885 0.399357 O\n0.288647 0.180379 0.250000 O\n0.611845 0.859576 0.488031 O\n0.385046 0.110405 0.750000 O\n0.860787 0.676384 0.464128 O\n0.815801 0.987915 0.155622 O\n0.050251 0.863435 0.071744 O\n0.816693 0.547310 0.842473 O\n0.183307 0.452690 0.157527 O\n0.316693 0.952690 0.157527 O\n0.139213 0.323616 0.535872 O\n0.347220 0.849596 0.750000 O\n0.639213 0.176384 0.035872 O\n0.139213 0.323616 0.964128 O\n0.816693 0.547310 0.657527 O\n0.050251 0.863435 0.428256 O\n0.550251 0.636565 0.928256 O\n0.316693 0.952690 0.342473 O\n0.684199 0.487915 0.155622 O\n0.550251 0.636565 0.571744 O\n0.847220 0.650404 0.250000 O\n0.908824 0.998338 0.750000 O\n0.459337 0.680885 0.100643 O\n0.040663 0.180885 0.399357 O\n0.949749 0.136565 0.928256 O\n0.711353 0.819621 0.750000 O\n0.111845 0.640424 0.511969 O\n0.683307 0.047310 0.657527 O\n0.888155 0.359576 0.488031 O\n0.388155 0.140424 0.511969 O\n0.888155 0.359576 0.011969 O\n0.591176 0.498338 0.750000 O\n0.959337 0.819115 0.600643 O\n0.040663 0.180885 0.100643 O\n0.788647 0.319621 0.750000 O\n0.184199 0.012085 0.844378 O\n0.885046 0.389595 0.250000 O\n0.408824 0.501662 0.250000 O\n0.360787 0.823616 0.964128 O\n0.959337 0.819115 0.899357 O\n0.815801 0.987915 0.344378 O\n0.652780 0.150404 0.250000 O\n0.684199 0.487915 0.344378 O\n0.540663 0.319115 0.600643 O\n0.639213 0.176384 0.464128 O\n0.152780 0.349596 0.750000 O\n0.183307 0.452690 0.342473 O\n0.360787 0.823616 0.535872 O\n0.860787 0.676384 0.035872 O\n0.540663 0.319115 0.899357 O\n0.449749 0.363435 0.428256 O\n0.611845 0.859576 0.011969 O\n0.184199 0.012085 0.655622 O\n0.211353 0.680379 0.250000 O\n0.091176 0.001662 0.250000 O\n0.388155 0.140424 0.988031 O\n0.315801 0.512085 0.844378 O\n0.315801 0.512085 0.655622 O\n",
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{
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"structure_string": "Fe8 O14 F2\n1.0\n3.214618 6.844495 0.000000\n-3.214618 6.844495 0.000000\n0.000000 3.202055 5.832053\nFe O F\n8 14 2\ndirect\n0.243831 0.243831 0.763259 Fe\n0.756169 0.756169 0.236741 Fe\n0.000000 0.000000 0.000000 Fe\n0.875711 0.875711 0.622416 Fe\n0.374773 0.374773 0.100693 Fe\n0.124289 0.124289 0.377584 Fe\n0.625227 0.625227 0.899307 Fe\n0.500000 0.500000 0.500000 Fe\n0.556928 0.941952 0.754075 O\n0.443072 0.058048 0.245925 O\n0.941952 0.556928 0.754075 O\n0.877753 0.877753 0.311501 O\n0.882270 0.882270 0.923203 O\n0.122247 0.122247 0.688499 O\n0.802734 0.197266 0.500000 O\n0.312341 0.687659 0.000000 O\n0.058048 0.443072 0.245925 O\n0.197266 0.802734 0.500000 O\n0.687659 0.312341 0.000000 O\n0.117730 0.117730 0.076797 O\n0.374914 0.374914 0.804643 O\n0.625086 0.625086 0.195357 O\n0.371833 0.371833 0.424229 F\n0.628167 0.628167 0.575771 F\n",
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{
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