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{
"id": "mp-776077",
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"structure_string": "Li8 Fe8 F24\n1.0\n8.980068 0.000000 0.000000\n0.000000 5.672869 0.000000\n0.000000 2.599805 9.932783\nLi Fe F\n8 8 24\ndirect\n0.167091 0.237945 0.956865 Li\n0.332909 0.737945 0.956865 Li\n0.330537 0.145830 0.562181 Li\n0.169463 0.645830 0.562181 Li\n0.830537 0.354170 0.437819 Li\n0.669463 0.854170 0.437819 Li\n0.667091 0.262055 0.043135 Li\n0.832909 0.762055 0.043135 Li\n0.033124 0.062122 0.741840 Fe\n0.654874 0.059698 0.742440 Fe\n0.466876 0.562122 0.741840 Fe\n0.845126 0.559698 0.742440 Fe\n0.154874 0.440302 0.257560 Fe\n0.533124 0.437878 0.258160 Fe\n0.345126 0.940302 0.257560 Fe\n0.966876 0.937878 0.258160 Fe\n0.180456 0.954581 0.891027 F\n0.990102 0.333987 0.854802 F\n0.657198 0.344832 0.848224 F\n0.319544 0.454581 0.891027 F\n0.509898 0.833987 0.854802 F\n0.842802 0.844832 0.848224 F\n0.485447 0.284354 0.643463 F\n0.830820 0.259309 0.637058 F\n0.156729 0.302238 0.603142 F\n0.014553 0.784354 0.643463 F\n0.669180 0.759309 0.637058 F\n0.343271 0.802238 0.603142 F\n0.656729 0.197762 0.396858 F\n0.330820 0.240691 0.362942 F\n0.985447 0.215646 0.356537 F\n0.843271 0.697762 0.396858 F\n0.169180 0.740691 0.362942 F\n0.514553 0.715646 0.356537 F\n0.157198 0.155168 0.151776 F\n0.490102 0.166013 0.145198 F\n0.680456 0.545419 0.108973 F\n0.342802 0.655168 0.151776 F\n0.009898 0.666013 0.145198 F\n0.819544 0.045419 0.108973 F\n",
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},
{
"id": "mp-1191113",
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"structure_string": "As2 H6 O2 F12\n1.0\n5.054744 0.000000 0.000000\n0.925593 6.465485 0.000000\n0.997864 0.337431 7.805193\nAs H O F\n2 6 2 12\ndirect\n0.440948 0.767179 0.758758 As\n0.559052 0.232821 0.241242 As\n0.094874 0.371409 0.732767 H\n0.905126 0.628591 0.267233 H\n0.054633 0.133348 0.685886 H\n0.945367 0.866652 0.314114 H\n0.877414 0.244214 0.854842 H\n0.122586 0.755786 0.145158 H\n0.964719 0.268598 0.734788 O\n0.035281 0.731402 0.265212 O\n0.309866 0.529629 0.740318 F\n0.690134 0.470371 0.259682 F\n0.182576 0.899101 0.637222 F\n0.817424 0.100899 0.362778 F\n0.202327 0.815516 0.947130 F\n0.797673 0.184484 0.052870 F\n0.552543 0.006438 0.778785 F\n0.447457 0.993562 0.221215 F\n0.678982 0.638555 0.885969 F\n0.321018 0.361445 0.114031 F\n0.656546 0.718983 0.569202 F\n0.343454 0.281017 0.430798 F\n",
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"elements": [
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"volume": 255.0844121468078,
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"formula_full": "As2 H6 O2 F12",
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},
{
"id": "mp-4652",
"created_at": "2022-09-04T14:40:26.615162Z",
"structure_string": "Mn1 Rh2 Pb1\n1.0\n0.000000 3.207504 3.207504\n3.207504 0.000000 3.207504\n3.207504 3.207504 0.000000\nMn Rh Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.500000 0.500000 0.500000 Pb\n",
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"volume": 65.99812775740793,
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"formula_full": "Mn1 Rh2 Pb1",
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"spacegroup": 225
},
{
"id": "mp-1245728",
"created_at": "2022-09-04T14:40:26.609725Z",
"structure_string": "Ba2 Ca1 N2\n1.0\n3.836185 0.000063 0.000173\n-1.918038 3.322141 0.000000\n0.000809 0.000467 10.320917\nBa Ca N\n2 1 2\ndirect\n0.666623 0.333312 0.221015 Ba\n0.333377 0.666688 0.778985 Ba\n0.000000 0.000000 0.500000 Ca\n0.666616 0.333308 0.649059 N\n0.333384 0.666692 0.350941 N\n",
"nsites": 5,
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"formula_full": "Ba2 Ca1 N2",
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{
"id": "mp-560776",
"created_at": "2022-09-04T14:40:26.606585Z",
"structure_string": "Sr6 Cu6 P8 O32\n1.0\n2.502996 9.180976 0.000000\n-2.502996 9.180976 0.000000\n0.000000 7.960130 15.517132\nSr Cu P O\n6 6 8 32\ndirect\n0.846716 0.457021 0.363040 Sr\n0.542979 0.153284 0.136960 Sr\n0.287809 0.712191 0.750000 Sr\n0.712191 0.287809 0.250000 Sr\n0.457021 0.846716 0.863040 Sr\n0.153284 0.542979 0.636960 Sr\n0.162963 0.636006 0.969909 Cu\n0.636006 0.162963 0.469909 Cu\n0.363994 0.837037 0.530091 Cu\n0.837037 0.363994 0.030091 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.184762 0.781228 0.101189 P\n0.476549 0.961646 0.619789 P\n0.961646 0.476549 0.119789 P\n0.038354 0.523451 0.880211 P\n0.523451 0.038354 0.380211 P\n0.815238 0.218772 0.898811 P\n0.218772 0.815238 0.398811 P\n0.781228 0.184762 0.601189 P\n0.199097 0.303237 0.404031 O\n0.688368 0.130905 0.577482 O\n0.629482 0.242194 0.969887 O\n0.212586 0.355923 0.046222 O\n0.242194 0.629482 0.469887 O\n0.696763 0.800903 0.095969 O\n0.644077 0.787414 0.453778 O\n0.303237 0.199097 0.904031 O\n0.757806 0.370518 0.530113 O\n0.348686 0.920289 0.622310 O\n0.920289 0.348686 0.122310 O\n0.130905 0.688368 0.077482 O\n0.393671 0.699677 0.312363 O\n0.355923 0.212586 0.546222 O\n0.883947 0.100697 0.113784 O\n0.397774 0.036890 0.705253 O\n0.963110 0.602226 0.794747 O\n0.651314 0.079711 0.377690 O\n0.602226 0.963110 0.294747 O\n0.100697 0.883947 0.613784 O\n0.606329 0.300323 0.687637 O\n0.869095 0.311632 0.922518 O\n0.800903 0.696763 0.595969 O\n0.311632 0.869095 0.422518 O\n0.116053 0.899303 0.886216 O\n0.699677 0.393671 0.812363 O\n0.899303 0.116053 0.386216 O\n0.370518 0.757806 0.030113 O\n0.079711 0.651314 0.877690 O\n0.300323 0.606329 0.187637 O\n0.787414 0.644077 0.953778 O\n0.036890 0.397774 0.205253 O\n",
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],
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"volume": 713.1657172037131,
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"formula_full": "Sr6 Cu6 P8 O32",
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{
"id": "mp-1209535",
"created_at": "2022-09-04T14:40:26.605504Z",
"structure_string": "Rb4 Lu4 W8 O32\n1.0\n-0.037297 0.000000 8.008306\n8.926673 0.000000 -1.405562\n0.000000 10.315715 0.000000\nRb Lu W O\n4 4 8 32\ndirect\n0.073201 0.511984 0.213117 Rb\n0.926799 0.488016 0.786883 Rb\n0.426799 0.488016 0.713117 Rb\n0.573201 0.511984 0.286883 Rb\n0.021530 0.060451 0.776945 Lu\n0.978470 0.939549 0.223055 Lu\n0.478470 0.939549 0.276945 Lu\n0.521530 0.060451 0.723055 Lu\n0.286053 0.218960 0.009748 W\n0.713947 0.781040 0.990252 W\n0.213947 0.781040 0.509748 W\n0.786053 0.218960 0.490252 W\n0.179373 0.161966 0.489250 W\n0.820627 0.838034 0.510750 W\n0.320627 0.838034 0.989250 W\n0.679373 0.161966 0.010750 W\n0.257618 0.008376 0.389056 O\n0.742382 0.991624 0.610944 O\n0.242382 0.991624 0.889056 O\n0.757618 0.008376 0.110944 O\n0.349520 0.394547 0.086517 O\n0.650480 0.605453 0.913483 O\n0.150480 0.605453 0.586517 O\n0.849520 0.394547 0.413483 O\n0.112382 0.131869 0.115873 O\n0.887618 0.868131 0.884127 O\n0.387618 0.868131 0.615873 O\n0.612382 0.131869 0.384127 O\n0.337021 0.733102 0.368830 O\n0.662979 0.266898 0.631170 O\n0.162979 0.266898 0.868830 O\n0.837021 0.733102 0.131170 O\n0.268256 0.330167 0.412240 O\n0.731744 0.669833 0.587760 O\n0.231744 0.669833 0.912240 O\n0.768256 0.330167 0.087760 O\n0.003117 0.224223 0.604627 O\n0.996883 0.775777 0.395373 O\n0.496883 0.775777 0.104627 O\n0.503117 0.224223 0.895373 O\n0.306550 0.152807 0.637853 O\n0.693450 0.847193 0.362147 O\n0.193450 0.847193 0.137853 O\n0.806550 0.152807 0.862147 O\n0.451635 0.089311 0.103370 O\n0.548365 0.910689 0.896630 O\n0.048365 0.910689 0.603370 O\n0.951635 0.089311 0.396630 O\n",
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{
"id": "mp-1233527",
"created_at": "2022-09-04T14:40:26.601883Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.064375 -6.063912 0.080892\n-5.566992 -0.078825 -0.009989\n-0.027566 0.110530 -8.360038\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.575423 0.528720 0.738669 Sr\n0.925954 0.056707 0.273700 Sr\n0.057157 0.969554 0.732959 Pr\n0.390805 0.474066 0.296838 Pr\n0.783408 0.614079 0.103421 Mg\n0.149419 0.446774 0.936981 Fe\n0.497036 0.008663 0.527744 Fe\n0.984000 0.507365 0.509017 Ru\n0.497278 0.015180 0.999729 Ru\n0.971981 0.397130 0.746792 O\n0.434334 0.121702 0.770792 O\n0.009971 0.593782 0.272212 O\n0.559391 0.836434 0.214063 O\n0.185309 0.214002 0.478745 O\n0.652763 0.302818 0.076463 O\n0.780377 0.844197 0.926557 O\n0.275422 0.711077 0.544869 O\n0.793432 0.800452 0.547724 O\n0.302269 0.740906 0.929261 O\n0.222065 0.197075 0.089164 O\n0.690300 0.309790 0.467633 O\n",
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{
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"structure_string": "Li1 Er2 Al1\n1.0\n0.000000 3.609218 3.609218\n3.609218 0.000000 3.609218\n3.609218 3.609218 0.000000\nLi Er Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Al\n",
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{
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{
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"structure_string": "H2 Pb2\n1.0\n1.762484 -3.052713 0.000000\n1.762484 3.052713 0.000000\n0.000000 0.000000 7.446841\nH Pb\n2 2\ndirect\n0.666667 0.333333 0.536528 H\n0.333333 0.666667 0.036528 H\n0.666667 0.333333 0.838473 Pb\n0.333333 0.666667 0.338473 Pb\n",
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},
{
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"created_at": "2022-09-04T14:40:26.584969Z",
"structure_string": "Mn2 Cr4 S8\n1.0\n0.000000 5.064874 5.064874\n5.064874 0.000000 5.064874\n5.064874 5.064874 0.000000\nMn Cr S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.885873 0.342381 0.885873 S\n0.364127 0.364127 0.907619 S\n0.364127 0.364127 0.364127 S\n0.907619 0.364127 0.364127 S\n0.885873 0.885873 0.885873 S\n0.342381 0.885873 0.885873 S\n0.364127 0.907619 0.364127 S\n0.885873 0.885873 0.342381 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Mn-S",
"density": 3.6703953348272655,
"density_atomic": 0.053875597867786104,
"volume": 259.8579051383676,
"volume_molar": 11.177863445299833,
"formula_full": "Mn2 Cr4 S8",
"formula_reduced": "Mn(CrS2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:50.311000Z",
"spacegroup": 227
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{
"id": "mp-632176",
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"structure_string": "Ta1 Tc1 Pb2\n1.0\n0.000000 3.484035 3.484035\n3.484035 0.000000 3.484035\n3.484035 3.484035 0.000000\nTa Tc Pb\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.250000 0.250000 0.250000 Tc\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.750000 Pb\n",
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"elements": [
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"Tc",
"Pb"
],
"chemical_system": "Pb-Ta-Tc",
"density": 13.612025881249368,
"density_atomic": 0.047291432355126,
"volume": 84.58191686736748,
"volume_molar": 12.73410522814763,
"formula_full": "Ta1 Tc1 Pb2",
"formula_reduced": "TaTcPb2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:50.892000Z",
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]
}