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{
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{
"id": "mp-1027274",
"created_at": "2022-09-04T14:47:10.283896Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.609926 -2.788473 0.000000\n1.609926 2.788473 0.000000\n0.000000 0.000000 36.383935\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093918 Mo\n0.333333 0.666667 0.657549 Mo\n0.000000 0.000000 0.469647 W\n0.333333 0.666667 0.281796 W\n0.000000 0.000000 0.704604 Se\n0.000000 0.000000 0.610502 Se\n0.000000 0.000000 0.324745 S\n0.333333 0.666667 0.051104 S\n0.333333 0.666667 0.426706 S\n0.333333 0.666667 0.136732 S\n0.333333 0.666667 0.512602 S\n0.000000 0.000000 0.238845 S\n",
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"formula_full": "Mo2 W2 Se2 S6",
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{
"id": "mp-695305",
"created_at": "2022-09-04T14:47:06.181103Z",
"structure_string": "Na8 C8 S8 O24 F24\n1.0\n10.220978 0.000000 0.000000\n-3.904337 10.319614 0.000000\n-2.942896 -3.475944 10.375170\nNa C S O F\n8 8 8 24 24\ndirect\n0.268034 0.838190 0.538064 Na\n0.345490 0.367361 0.528714 Na\n0.255232 0.005486 0.321198 Na\n0.745647 0.999339 0.686785 Na\n0.652631 0.627559 0.473524 Na\n0.927171 0.961858 0.474154 Na\n0.731550 0.167532 0.465280 Na\n0.000693 0.499602 0.501031 Na\n0.055003 0.849997 0.852701 C\n0.105606 0.366838 0.860858 C\n0.516951 0.728560 0.841677 C\n0.486183 0.816952 0.182684 C\n0.513847 0.183104 0.816869 C\n0.482824 0.271310 0.157917 C\n0.894036 0.631629 0.138027 C\n0.944971 0.151179 0.146641 C\n0.055999 0.287109 0.683526 S\n0.023446 0.201975 0.327151 S\n0.444439 0.696350 0.663240 S\n0.492962 0.817151 0.349752 S\n0.508820 0.182870 0.650107 S\n0.554975 0.303469 0.336191 S\n0.976448 0.798968 0.671816 S\n0.946086 0.711925 0.315730 S\n0.097803 0.879850 0.635486 O\n0.035086 0.858227 0.339042 O\n0.036116 0.646887 0.374926 O\n0.072979 0.349506 0.373501 O\n0.281113 0.638300 0.621522 O\n0.196177 0.318800 0.661669 O\n0.375731 0.858811 0.364670 O\n0.147474 0.161478 0.353661 O\n0.508910 0.833012 0.650754 O\n0.504365 0.604180 0.612943 O\n0.465415 0.678656 0.349588 O\n0.357963 0.079860 0.565557 O\n0.646407 0.919906 0.433000 O\n0.537081 0.321685 0.650712 O\n0.493734 0.394480 0.386337 O\n0.491648 0.166604 0.348531 O\n0.849871 0.837721 0.643777 O\n0.628627 0.143014 0.637735 O\n0.807822 0.686359 0.341242 O\n0.718382 0.362963 0.378443 O\n0.927619 0.651586 0.626794 O\n0.963661 0.350437 0.623908 O\n0.966935 0.140374 0.659531 O\n0.898312 0.121652 0.360839 O\n0.085196 0.982674 0.905271 F\n0.182903 0.834402 0.892426 F\n0.020362 0.671639 0.108980 F\n0.168494 0.504080 0.892857 F\n0.201548 0.327734 0.931799 F\n0.044767 0.228010 0.102796 F\n0.462430 0.807027 0.901334 F\n0.478633 0.610593 0.869670 F\n0.350576 0.725434 0.096473 F\n0.407678 0.216290 0.844151 F\n0.508896 0.942175 0.170289 F\n0.668635 0.796809 0.887567 F\n0.331289 0.203278 0.112012 F\n0.490955 0.057610 0.829393 F\n0.592836 0.783894 0.155589 F\n0.649685 0.274296 0.903561 F\n0.521561 0.389546 0.130242 F\n0.537563 0.192957 0.098503 F\n0.955095 0.772282 0.895962 F\n0.798416 0.672059 0.068647 F\n0.830803 0.494622 0.105805 F\n0.978994 0.326975 0.889698 F\n0.816891 0.166285 0.106041 F\n0.914918 0.018124 0.094947 F\n",
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"elements": [
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"C",
"S",
"O",
"F"
],
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"density": 2.088646993608058,
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"volume": 1094.3371130114572,
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"formula_full": "Na8 C8 S8 O24 F24",
"formula_reduced": "NaCS(OF)3",
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"energy": -423.60038349,
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"updated_at": "2021-11-28T01:37:55.463000Z",
"spacegroup": 1
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{
"id": "mp-768684",
"created_at": "2022-09-04T14:47:06.194520Z",
"structure_string": "Ce2 Cl6 O24\n1.0\n8.823368 -4.260706 0.000000\n8.823368 4.260706 0.000000\n6.765921 0.000000 7.087154\nCe Cl O\n2 6 24\ndirect\n0.941406 0.941406 0.941406 Ce\n0.441406 0.441406 0.441406 Ce\n0.654341 0.032510 0.312306 Cl\n0.532510 0.154341 0.812306 Cl\n0.812306 0.532510 0.154341 Cl\n0.032510 0.312306 0.654341 Cl\n0.312306 0.654341 0.032510 Cl\n0.154341 0.812306 0.532510 Cl\n0.924603 0.253601 0.861200 O\n0.711174 0.115207 0.798765 O\n0.997236 0.428952 0.053294 O\n0.606717 0.078530 0.167647 O\n0.578530 0.106717 0.667647 O\n0.928952 0.497236 0.553294 O\n0.615207 0.211174 0.298765 O\n0.428952 0.053294 0.997236 O\n0.753601 0.424603 0.361200 O\n0.798765 0.711174 0.115207 O\n0.667647 0.578530 0.106717 O\n0.424603 0.361200 0.753601 O\n0.497236 0.553294 0.928952 O\n0.861200 0.924603 0.253601 O\n0.078530 0.167647 0.606717 O\n0.211174 0.298765 0.615207 O\n0.298765 0.615207 0.211174 O\n0.553294 0.928952 0.497236 O\n0.361200 0.753601 0.424603 O\n0.167647 0.606717 0.078530 O\n0.106717 0.667647 0.578530 O\n0.253601 0.861200 0.924603 O\n0.115207 0.798765 0.711174 O\n0.053294 0.997236 0.428952 O\n",
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Ce-Cl-O",
"density": 2.732744143799517,
"density_atomic": 0.06005264660515933,
"volume": 532.8657737667597,
"volume_molar": 10.028102174405445,
"formula_full": "Ce2 Cl6 O24",
"formula_reduced": "Ce(ClO4)3",
"formula_anonymous": "AB3C12",
"energy": -172.90977586,
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"updated_at": "2021-11-28T01:37:56.720000Z",
"spacegroup": 161
},
{
"id": "mp-1096080",
"created_at": "2022-09-04T14:47:06.211312Z",
"structure_string": "Y2 Ga1 Cu1\n1.0\n-5.634239 5.841064 8.256048\n5.634239 -5.841064 8.256048\n5.634239 5.841064 -8.256048\nY Ga Cu\n2 1 1\ndirect\n0.000000 0.249463 0.249463 Y\n0.000000 0.750537 0.750537 Y\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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],
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"density": 0.4752944402525065,
"density_atomic": 0.003680446935647439,
"volume": 1086.8245270044486,
"volume_molar": 163.62525707603027,
"formula_full": "Y2 Ga1 Cu1",
"formula_reduced": "Y2GaCu",
"formula_anonymous": "ABC2",
"energy": -11.33028701,
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"updated_at": "2021-11-28T01:37:52.857000Z",
"spacegroup": 71
},
{
"id": "mp-802705",
"created_at": "2022-09-04T14:47:06.219367Z",
"structure_string": "Li11 Fe12 B12 O36\n1.0\n10.340207 0.000000 0.000000\n-1.392830 8.681418 0.000000\n-1.395041 -2.940795 8.155813\nLi Fe B O\n11 12 12 36\ndirect\n0.030303 0.730416 0.016145 Li\n0.687066 0.706544 0.402151 Li\n0.437033 0.451616 0.153692 Li\n0.940121 0.955900 0.655205 Li\n0.659671 0.940043 0.957509 Li\n0.157516 0.442611 0.456146 Li\n0.409910 0.692597 0.707673 Li\n0.526026 0.227775 0.513489 Li\n0.778264 0.478236 0.764275 Li\n0.185893 0.204880 0.901196 Li\n0.907826 0.192561 0.205148 Li\n0.311241 0.686449 0.321694 Fe\n0.560507 0.933585 0.567054 Fe\n0.060858 0.433701 0.069896 Fe\n0.283051 0.909150 0.902985 Fe\n0.021280 0.660384 0.655523 Fe\n0.922247 0.908071 0.273259 Fe\n0.666208 0.655489 0.022982 Fe\n0.770874 0.409935 0.402102 Fe\n0.518191 0.158305 0.158411 Fe\n0.163303 0.154305 0.517257 Fe\n0.412267 0.405983 0.773382 Fe\n0.811986 0.184404 0.818659 Fe\n0.210971 0.875551 0.553795 B\n0.541873 0.870499 0.207755 B\n0.706090 0.373213 0.039869 B\n0.959269 0.625224 0.292595 B\n0.500551 0.500671 0.500014 B\n0.750512 0.750237 0.749262 B\n0.251125 0.255674 0.249043 B\n0.001429 0.999918 0.991967 B\n0.042068 0.375120 0.706780 B\n0.293379 0.627965 0.963482 B\n0.455607 0.119126 0.792382 B\n0.791112 0.124833 0.457879 B\n0.115193 0.919176 0.011060 O\n0.161946 0.949508 0.440420 O\n0.496969 0.942285 0.082684 O\n0.197379 0.620448 0.060853 O\n0.459894 0.861715 0.315991 O\n0.132823 0.870736 0.674521 O\n0.333609 0.805366 0.557664 O\n0.086140 0.557818 0.304429 O\n0.672030 0.808427 0.218028 O\n0.920866 0.700511 0.174175 O\n0.011724 0.451863 0.588577 O\n0.266297 0.711492 0.850490 O\n0.737762 0.822311 0.627539 O\n0.482725 0.568438 0.373720 O\n0.228674 0.320934 0.118917 O\n0.396457 0.506494 0.591943 O\n0.645425 0.755019 0.839717 O\n0.145099 0.258251 0.339152 O\n0.870868 0.617112 0.399591 O\n0.615934 0.361514 0.144534 O\n0.833093 0.306299 0.050871 O\n0.414298 0.555854 0.973537 O\n0.165048 0.303844 0.722129 O\n0.867066 0.672329 0.782763 O\n0.621668 0.427197 0.536926 O\n0.379532 0.193327 0.290943 O\n0.668487 0.451382 0.924317 O\n0.419771 0.200962 0.682444 O\n0.758624 0.198707 0.336423 O\n0.899303 0.004077 0.086894 O\n0.949143 0.371402 0.808671 O\n0.698353 0.122178 0.560364 O\n0.360559 0.100991 0.894604 O\n0.582614 0.052954 0.803469 O\n0.914065 0.054364 0.474587 O\n0.984239 0.075875 0.872843 O\n",
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"volume": 732.1282416670126,
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"formula_full": "Li11 Fe12 B12 O36",
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"energy": -523.69624506,
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{
"id": "mp-1194150",
"created_at": "2022-09-04T14:47:06.221254Z",
"structure_string": "Re6 Br20 N2\n1.0\n5.504524 7.386664 0.000000\n-5.504524 7.386664 0.000000\n0.000000 0.489621 10.409231\nRe Br N\n6 20 2\ndirect\n0.236763 0.236763 0.187626 Re\n0.763237 0.763237 0.812374 Re\n0.414323 0.188791 0.370452 Re\n0.188791 0.414323 0.370452 Re\n0.585677 0.811209 0.629548 Re\n0.811209 0.585677 0.629548 Re\n0.611692 0.297597 0.289860 Br\n0.297597 0.611692 0.289860 Br\n0.388308 0.702403 0.710140 Br\n0.702403 0.388308 0.710140 Br\n0.679399 0.001969 0.493601 Br\n0.001969 0.679399 0.493601 Br\n0.320601 0.998031 0.506399 Br\n0.998031 0.320601 0.506399 Br\n0.370880 0.370880 0.036226 Br\n0.629120 0.629120 0.963774 Br\n0.075567 0.075567 0.258376 Br\n0.924433 0.924433 0.741624 Br\n0.469063 0.004198 0.186914 Br\n0.004198 0.469063 0.186914 Br\n0.530937 0.995802 0.813086 Br\n0.995802 0.530937 0.813086 Br\n0.639603 0.639603 0.436860 Br\n0.360397 0.360397 0.563140 Br\n0.155921 0.155921 0.959861 Br\n0.844079 0.844079 0.040139 Br\n0.791429 0.208571 0.000000 N\n0.208571 0.791429 0.000000 N\n",
"nsites": 28,
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"elements": [
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"volume": 846.4801069718933,
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"formula_full": "Re6 Br20 N2",
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"spacegroup": 12
},
{
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