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{
"id": "mp-1199737",
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"structure_string": "K12 Al8 Si12 B2 H8 Cl2 O48\n1.0\n9.983425 0.000000 0.000000\n0.000000 9.983425 0.000000\n0.000000 0.000000 13.237884\nK Al Si B H Cl O\n12 8 12 2 8 2 48\ndirect\n0.500000 0.500000 0.747464 K\n0.000000 0.000000 0.752536 K\n0.500000 0.500000 0.252536 K\n0.000000 0.000000 0.247464 K\n0.707918 0.724137 0.557739 K\n0.207918 0.775863 0.942261 K\n0.292082 0.275863 0.557739 K\n0.792082 0.224137 0.942261 K\n0.724137 0.292082 0.442261 K\n0.775863 0.792082 0.057739 K\n0.275863 0.707918 0.442261 K\n0.224137 0.207918 0.057739 K\n0.888288 0.654492 0.814416 Al\n0.388288 0.845508 0.685584 Al\n0.111712 0.345508 0.814416 Al\n0.611712 0.154492 0.685584 Al\n0.654492 0.111712 0.185584 Al\n0.845508 0.611712 0.314416 Al\n0.345508 0.888288 0.185584 Al\n0.154492 0.388288 0.314416 Al\n0.654697 0.885133 0.805471 Si\n0.154697 0.614867 0.694529 Si\n0.345303 0.114867 0.805471 Si\n0.845303 0.385133 0.694529 Si\n0.885133 0.345303 0.194529 Si\n0.614867 0.845303 0.305471 Si\n0.114867 0.654697 0.194529 Si\n0.385133 0.154697 0.305471 Si\n0.000000 0.500000 0.507893 Si\n0.500000 0.000000 0.992107 Si\n0.500000 0.000000 0.492107 Si\n0.000000 0.500000 0.007893 Si\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.678411 0.523951 0.068553 H\n0.178411 0.976049 0.431447 H\n0.321589 0.476049 0.068553 H\n0.821589 0.023951 0.431447 H\n0.523951 0.321589 0.931447 H\n0.976049 0.821589 0.568553 H\n0.476049 0.678411 0.931447 H\n0.023951 0.178411 0.568553 H\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.792449 0.801136 0.817246 O\n0.292449 0.698864 0.682754 O\n0.207551 0.198864 0.817246 O\n0.707551 0.301136 0.682754 O\n0.801136 0.207551 0.182754 O\n0.698864 0.707551 0.317246 O\n0.198864 0.792449 0.182754 O\n0.301136 0.292449 0.317246 O\n0.910752 0.602231 0.940555 O\n0.410752 0.897769 0.559445 O\n0.089248 0.397769 0.940555 O\n0.589248 0.102231 0.559445 O\n0.602231 0.089248 0.059445 O\n0.897769 0.589248 0.440555 O\n0.397769 0.910752 0.059445 O\n0.102231 0.410752 0.440555 O\n0.586460 0.895590 0.920547 O\n0.086460 0.604410 0.579453 O\n0.413540 0.104410 0.920547 O\n0.913540 0.395590 0.579453 O\n0.895590 0.413540 0.079453 O\n0.604410 0.913540 0.420547 O\n0.104410 0.586460 0.079453 O\n0.395590 0.086460 0.420547 O\n0.550121 0.805510 0.731864 O\n0.050121 0.694490 0.768136 O\n0.449879 0.194490 0.731864 O\n0.949879 0.305510 0.768136 O\n0.805510 0.449879 0.268136 O\n0.694490 0.949879 0.231864 O\n0.194490 0.550121 0.268136 O\n0.305510 0.050121 0.231864 O\n0.811476 0.536410 0.734022 O\n0.311476 0.963590 0.765978 O\n0.188524 0.463590 0.734022 O\n0.688524 0.036410 0.765978 O\n0.536410 0.188524 0.265978 O\n0.963590 0.688524 0.234022 O\n0.463590 0.811476 0.265978 O\n0.036410 0.311476 0.234022 O\n0.922249 0.902449 0.562364 O\n0.422249 0.597551 0.937636 O\n0.077751 0.097551 0.562364 O\n0.577751 0.402449 0.937636 O\n0.902449 0.077751 0.437636 O\n0.597551 0.577751 0.062364 O\n0.097551 0.922249 0.437636 O\n0.402449 0.422249 0.062364 O\n",
"nsites": 92,
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"elements": [
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"B",
"H",
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"density": 2.3794457040416117,
"density_atomic": 0.06972847015108365,
"volume": 1319.403678306145,
"volume_molar": 8.636559423936264,
"formula_full": "K12 Al8 Si12 B2 H8 Cl2 O48",
"formula_reduced": "K6Al4Si6BH4ClO24",
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"energy": -653.9706564999999,
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"updated_at": "2021-11-28T01:34:26.871000Z",
"spacegroup": 114
},
{
"id": "mp-21705",
"created_at": "2022-09-04T14:39:31.332162Z",
"structure_string": "K8 In12 Ag4 Se24\n1.0\n5.944076 5.957742 0.000000\n-5.944076 5.957742 0.000000\n0.000000 3.043280 21.595468\nK In Ag Se\n8 12 4 24\ndirect\n0.104755 0.207408 0.082806 K\n0.792592 0.895245 0.417194 K\n0.895245 0.792592 0.917194 K\n0.207408 0.104755 0.582806 K\n0.607265 0.250352 0.082734 K\n0.749648 0.392735 0.417266 K\n0.392735 0.749648 0.917266 K\n0.250352 0.607265 0.582734 K\n0.722555 0.849198 0.612382 In\n0.150802 0.277445 0.887618 In\n0.277445 0.150802 0.387618 In\n0.849198 0.722555 0.112382 In\n0.720271 0.349883 0.611894 In\n0.650117 0.279729 0.888106 In\n0.279729 0.650117 0.388106 In\n0.349883 0.720271 0.111894 In\n0.933044 0.559925 0.750006 In\n0.440075 0.066956 0.749994 In\n0.066956 0.440075 0.249994 In\n0.559925 0.933044 0.250006 In\n0.437408 0.562592 0.750000 Ag\n0.562592 0.437408 0.250000 Ag\n0.935240 0.064760 0.750000 Ag\n0.064760 0.935240 0.250000 Ag\n0.695388 0.618293 0.540123 Se\n0.381707 0.304612 0.959877 Se\n0.304612 0.381707 0.459877 Se\n0.618293 0.695388 0.040123 Se\n0.784092 0.117797 0.540350 Se\n0.882203 0.215908 0.959650 Se\n0.215908 0.882203 0.459650 Se\n0.117797 0.784092 0.040350 Se\n0.825322 0.973197 0.175363 Se\n0.026803 0.174678 0.324637 Se\n0.174678 0.026803 0.824637 Se\n0.973197 0.825322 0.675363 Se\n0.560582 0.159993 0.324802 Se\n0.840007 0.439418 0.175198 Se\n0.439418 0.840007 0.675198 Se\n0.159993 0.560582 0.824802 Se\n0.337060 0.972072 0.174569 Se\n0.027928 0.662940 0.325431 Se\n0.662940 0.027928 0.825431 Se\n0.972072 0.337060 0.674569 Se\n0.563042 0.671298 0.325218 Se\n0.328702 0.436958 0.174782 Se\n0.436958 0.328702 0.674782 Se\n0.671298 0.563042 0.825218 Se\n",
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],
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"volume": 1529.5323315216478,
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"formula_full": "K8 In12 Ag4 Se24",
"formula_reduced": "K2In3AgSe6",
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"spacegroup": 15
},
{
"id": "mp-1220664",
"created_at": "2022-09-04T14:39:31.341197Z",
"structure_string": "Nb3 Al1 Cr8\n1.0\n8.087269 -2.440590 0.000000\n8.087269 2.440590 0.000000\n7.350743 0.000000 4.162568\nNb Al Cr\n3 1 8\ndirect\n0.624946 0.624946 0.624946 Nb\n0.001489 0.001489 0.001489 Nb\n0.498861 0.498861 0.498861 Nb\n0.124961 0.124961 0.124961 Al\n0.562774 0.063606 0.562774 Cr\n0.062674 0.560215 0.062674 Cr\n0.063606 0.562774 0.562774 Cr\n0.560215 0.062674 0.062674 Cr\n0.812490 0.812490 0.812490 Cr\n0.312537 0.312537 0.312537 Cr\n0.562774 0.562774 0.063606 Cr\n0.062674 0.062674 0.560215 Cr\n",
"nsites": 12,
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"elements": [
"Nb",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Nb",
"density": 7.292885285834102,
"density_atomic": 0.07302863660777774,
"volume": 164.31910216877813,
"volume_molar": 8.246273023476693,
"formula_full": "Nb3 Al1 Cr8",
"formula_reduced": "Nb3AlCr8",
"formula_anonymous": "AB3C8",
"energy": -112.07479808,
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},
{
"id": "mp-866755",
"created_at": "2022-09-04T14:39:31.379402Z",
"structure_string": "Li1 Mg149\n1.0\n13.822148 -7.972367 0.000001\n0.007659 15.958001 0.000000\n0.000001 0.000000 15.657749\nLi Mg\n1 149\ndirect\n0.999996 0.000005 0.999997 Li\n0.198310 0.198317 0.999999 Mg\n0.999988 0.198303 0.000000 Mg\n0.800181 0.199821 0.999998 Mg\n0.399629 0.199818 0.999999 Mg\n0.599972 0.199953 0.999999 Mg\n0.399590 0.399677 0.999998 Mg\n0.000071 0.399676 0.999998 Mg\n0.199849 0.399710 0.999998 Mg\n0.800049 0.400030 0.999999 Mg\n0.599970 0.400031 0.999998 Mg\n0.200046 0.600029 0.999998 Mg\n0.399970 0.600032 0.999997 Mg\n0.800183 0.600373 0.999998 Mg\n0.600326 0.600413 0.999998 Mg\n0.000074 0.600411 0.999999 Mg\n0.399971 0.799956 0.999998 Mg\n0.600293 0.800153 0.999999 Mg\n0.199849 0.800152 0.999999 Mg\n0.801687 0.801693 0.999999 Mg\n0.999996 0.801704 0.000000 Mg\n0.600325 0.999930 0.999998 Mg\n0.399593 0.999929 0.999999 Mg\n0.801699 0.000012 0.999999 Mg\n0.198297 0.000005 0.999998 Mg\n0.066199 0.132378 0.165134 Mg\n0.867621 0.933799 0.165133 Mg\n0.066195 0.933803 0.165130 Mg\n0.666670 0.333326 0.166503 Mg\n0.466605 0.133364 0.166626 Mg\n0.666775 0.133365 0.166624 Mg\n0.466602 0.333226 0.166628 Mg\n0.866634 0.333224 0.166623 Mg\n0.666773 0.533395 0.166628 Mg\n0.866634 0.533395 0.166626 Mg\n0.866727 0.133269 0.166590 Mg\n0.266550 0.133273 0.166596 Mg\n0.866724 0.733448 0.166597 Mg\n0.266342 0.333034 0.166629 Mg\n0.066706 0.333037 0.166627 Mg\n0.066709 0.733654 0.166626 Mg\n0.666964 0.733656 0.166629 Mg\n0.666962 0.933293 0.166627 Mg\n0.266345 0.933291 0.166626 Mg\n0.066694 0.533343 0.166682 Mg\n0.466659 0.533341 0.166685 Mg\n0.466657 0.933305 0.166681 Mg\n0.266606 0.533197 0.166718 Mg\n0.266607 0.733392 0.166716 Mg\n0.466801 0.733392 0.166718 Mg\n0.999996 0.000006 0.332630 Mg\n0.800053 0.999902 0.332893 Mg\n0.199838 0.999904 0.332894 Mg\n0.199838 0.199948 0.332889 Mg\n0.000098 0.199948 0.332892 Mg\n0.800054 0.800164 0.332888 Mg\n0.000096 0.800165 0.332892 Mg\n0.400005 0.000052 0.333308 Mg\n0.600034 0.000049 0.333308 Mg\n0.400001 0.399967 0.333302 Mg\n0.999953 0.399967 0.333307 Mg\n0.999949 0.599997 0.333307 Mg\n0.600035 0.600002 0.333301 Mg\n0.599970 0.199958 0.333371 Mg\n0.599974 0.400028 0.333367 Mg\n0.800043 0.400031 0.333370 Mg\n0.399952 0.199981 0.333347 Mg\n0.800018 0.199984 0.333347 Mg\n0.800021 0.600049 0.333347 Mg\n0.200052 0.400120 0.333448 Mg\n0.200052 0.799949 0.333450 Mg\n0.599882 0.799950 0.333447 Mg\n0.199942 0.599975 0.333568 Mg\n0.400022 0.599979 0.333568 Mg\n0.400024 0.800059 0.333569 Mg\n0.066679 0.133339 0.500002 Mg\n0.266699 0.133343 0.500001 Mg\n0.866652 0.133345 0.500002 Mg\n0.666780 0.133560 0.500001 Mg\n0.466796 0.133559 0.500002 Mg\n0.066634 0.333213 0.500002 Mg\n0.266590 0.333210 0.500001 Mg\n0.866438 0.333217 0.500003 Mg\n0.466795 0.333221 0.500001 Mg\n0.666671 0.333327 0.500002 Mg\n0.866439 0.533202 0.500002 Mg\n0.666777 0.533202 0.500001 Mg\n0.066608 0.533298 0.500001 Mg\n0.466702 0.533298 0.500001 Mg\n0.266676 0.533336 0.500002 Mg\n0.266675 0.733324 0.500001 Mg\n0.466662 0.733323 0.500001 Mg\n0.866655 0.733300 0.500001 Mg\n0.666787 0.733408 0.500001 Mg\n0.066636 0.733407 0.500001 Mg\n0.866660 0.933321 0.500001 Mg\n0.066677 0.933321 0.500003 Mg\n0.666786 0.933366 0.500002 Mg\n0.266592 0.933364 0.500001 Mg\n0.466701 0.933390 0.500001 Mg\n0.199942 0.599976 0.666432 Mg\n0.400023 0.599978 0.666435 Mg\n0.400024 0.800059 0.666433 Mg\n0.200053 0.400121 0.666554 Mg\n0.200052 0.799947 0.666552 Mg\n0.599882 0.799950 0.666554 Mg\n0.399953 0.199981 0.666656 Mg\n0.800019 0.199985 0.666653 Mg\n0.800021 0.600050 0.666655 Mg\n0.599971 0.199959 0.666632 Mg\n0.599974 0.400029 0.666636 Mg\n0.800043 0.400031 0.666634 Mg\n0.400004 0.000052 0.666695 Mg\n0.600035 0.000048 0.666694 Mg\n0.400001 0.399966 0.666701 Mg\n0.999953 0.399967 0.666695 Mg\n0.999951 0.599997 0.666695 Mg\n0.600034 0.600001 0.666700 Mg\n0.800052 0.999902 0.667107 Mg\n0.199838 0.999904 0.667108 Mg\n0.199837 0.199948 0.667113 Mg\n0.000098 0.199947 0.667108 Mg\n0.800054 0.800164 0.667113 Mg\n0.000096 0.800165 0.667110 Mg\n0.999995 0.000005 0.667372 Mg\n0.266607 0.533198 0.833280 Mg\n0.266606 0.733391 0.833283 Mg\n0.466800 0.733391 0.833281 Mg\n0.066694 0.533343 0.833317 Mg\n0.466659 0.533340 0.833314 Mg\n0.466657 0.933304 0.833317 Mg\n0.266342 0.333034 0.833370 Mg\n0.066706 0.333038 0.833371 Mg\n0.066707 0.733653 0.833372 Mg\n0.666963 0.733654 0.833370 Mg\n0.666962 0.933294 0.833371 Mg\n0.266345 0.933292 0.833373 Mg\n0.866727 0.133269 0.833407 Mg\n0.266550 0.133274 0.833403 Mg\n0.866724 0.733449 0.833402 Mg\n0.466605 0.133364 0.833372 Mg\n0.666775 0.133366 0.833375 Mg\n0.466603 0.333226 0.833371 Mg\n0.866634 0.333223 0.833374 Mg\n0.666773 0.533395 0.833371 Mg\n0.866633 0.533394 0.833372 Mg\n0.666670 0.333327 0.833496 Mg\n0.066200 0.132378 0.834865 Mg\n0.867621 0.933800 0.834865 Mg\n0.066195 0.933804 0.834868 Mg\n",
"nsites": 150,
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"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
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"volume": 3454.6460721850667,
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"formula_full": "Li1 Mg149",
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"updated_at": "2021-11-28T01:34:38.129000Z",
"spacegroup": 187
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{
"id": "mp-1235439",
"created_at": "2022-09-04T14:39:31.613538Z",
"structure_string": "Li1 Bi2 I2 O2\n1.0\n4.232823 0.000000 0.000000\n0.000000 4.232823 0.000000\n0.000000 0.000000 9.999939\nLi Bi I O\n1 2 2 2\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.750000 0.891823 Bi\n0.250000 0.250000 0.108177 Bi\n0.250000 0.250000 0.677501 I\n0.750000 0.750000 0.322499 I\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
"nsites": 7,
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"elements": [
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"I",
"O"
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{
"id": "mp-1405",
"created_at": "2022-09-04T14:39:31.111575Z",
"structure_string": "Tb2 Ge2\n1.0\n2.165283 -5.399600 0.000000\n2.165283 5.399600 0.000000\n0.000000 0.000000 3.970418\nTb Ge\n2 2\ndirect\n0.862190 0.137810 0.750000 Tb\n0.137810 0.862190 0.250000 Tb\n0.414641 0.585359 0.250000 Ge\n0.585359 0.414641 0.750000 Ge\n",
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{
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{
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{
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"structure_string": "Yb10 Ir6\n1.0\n4.154742 -7.196225 0.000000\n4.154742 7.196225 0.000000\n0.000000 0.000000 5.966096\nYb Ir\n10 6\ndirect\n0.666667 0.333333 0.500000 Yb\n0.333333 0.666667 0.500000 Yb\n0.333333 0.666667 0.000000 Yb\n0.666667 0.333333 0.000000 Yb\n0.734200 0.734200 0.250000 Yb\n0.265800 0.000000 0.250000 Yb\n0.000000 0.265800 0.250000 Yb\n0.265800 0.265800 0.750000 Yb\n0.734200 0.000000 0.750000 Yb\n0.000000 0.734200 0.750000 Yb\n0.393493 0.393493 0.250000 Ir\n0.606507 0.000000 0.250000 Ir\n0.000000 0.606507 0.250000 Ir\n0.606507 0.606507 0.750000 Ir\n0.393493 0.000000 0.750000 Ir\n0.000000 0.393493 0.750000 Ir\n",
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{
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{
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{
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"structure_string": "Li6 Co4 O10\n1.0\n1.460914 10.280713 0.000000\n-1.460914 10.280713 0.000000\n0.000000 0.772125 5.897368\nLi Co O\n6 4 10\ndirect\n0.902140 0.902140 0.791946 Li\n0.697322 0.697322 0.402255 Li\n0.500000 0.500000 0.000000 Li\n0.302678 0.302678 0.597745 Li\n0.097860 0.097860 0.208054 Li\n0.500000 0.500000 0.500000 Li\n0.094260 0.094260 0.696731 Co\n0.905740 0.905740 0.303269 Co\n0.697978 0.697978 0.905612 Co\n0.302022 0.302022 0.094388 Co\n0.808988 0.808988 0.331553 O\n0.600259 0.600259 0.934644 O\n0.400294 0.400294 0.529342 O\n0.201969 0.201969 0.141107 O\n0.009414 0.009414 0.745803 O\n0.990586 0.990586 0.254197 O\n0.798031 0.798031 0.858893 O\n0.599706 0.599706 0.470658 O\n0.399741 0.399741 0.065356 O\n0.191012 0.191012 0.668447 O\n",
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}