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{
"id": "mp-1073451",
"created_at": "2022-09-04T14:40:13.573539Z",
"structure_string": "Mg4 Si8\n1.0\n-4.771179 0.000000 0.000000\n-0.058000 -5.934198 0.000000\n0.387652 2.522263 7.260133\nMg Si\n4 8\ndirect\n0.871205 0.349953 0.071229 Mg\n0.860738 0.361056 0.700062 Mg\n0.366159 0.686195 0.738969 Mg\n0.807194 0.970037 0.317384 Mg\n0.900449 0.822042 0.954957 Si\n0.361954 0.321100 0.895944 Si\n0.724632 0.527271 0.416153 Si\n0.325824 0.021099 0.555105 Si\n0.324635 0.679718 0.224537 Si\n0.355005 0.035150 0.081199 Si\n0.853576 0.890379 0.658852 Si\n0.248860 0.336031 0.385341 Si\n",
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{
"id": "mp-1183266",
"created_at": "2022-09-04T14:40:13.575186Z",
"structure_string": "Ac2 Pr6\n1.0\n3.781934 -6.550501 0.000000\n3.781934 6.550501 0.000000\n0.000000 0.000000 6.241265\nAc Pr\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.163406 0.326813 0.250000 Pr\n0.673187 0.836594 0.250000 Pr\n0.163406 0.836594 0.250000 Pr\n0.836594 0.673187 0.750000 Pr\n0.326813 0.163406 0.750000 Pr\n0.836594 0.163406 0.750000 Pr\n",
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{
"id": "mp-1337388",
"created_at": "2022-09-04T14:40:13.578554Z",
"structure_string": "Ba12 Y20 Cu12 O60\n1.0\n11.976085 0.000000 0.000000\n0.000000 7.395794 0.000000\n0.000000 7.371420 16.991771\nBa Y Cu O\n12 20 12 60\ndirect\n0.900790 0.306331 0.758041 Ba\n0.896004 0.616224 0.417179 Ba\n0.892042 0.992491 0.074721 Ba\n0.107958 0.007509 0.925279 Ba\n0.103996 0.383776 0.582821 Ba\n0.099210 0.693669 0.241959 Ba\n0.603996 0.616224 0.917179 Ba\n0.607958 0.992491 0.574721 Ba\n0.599210 0.306331 0.258041 Ba\n0.400790 0.693669 0.741959 Ba\n0.392042 0.007509 0.425279 Ba\n0.396004 0.383776 0.082821 Ba\n0.712782 0.530176 0.583821 Y\n0.714707 0.858582 0.249977 Y\n0.285293 0.141418 0.750023 Y\n0.287218 0.469824 0.416179 Y\n0.785293 0.858582 0.749977 Y\n0.787218 0.530176 0.083821 Y\n0.212782 0.469824 0.916179 Y\n0.214707 0.141418 0.250023 Y\n0.911742 0.453154 0.917304 Y\n0.939532 0.806893 0.579169 Y\n0.925262 0.135774 0.254570 Y\n0.074738 0.864226 0.745430 Y\n0.060468 0.193107 0.420831 Y\n0.088258 0.546846 0.082696 Y\n0.574738 0.135774 0.754570 Y\n0.588258 0.453154 0.417304 Y\n0.560468 0.806893 0.079169 Y\n0.439532 0.193107 0.920831 Y\n0.411742 0.546846 0.582696 Y\n0.425262 0.864226 0.245430 Y\n0.659862 0.520012 0.751619 Cu\n0.664918 0.864096 0.416252 Cu\n0.659022 0.191920 0.083424 Cu\n0.340978 0.808080 0.916576 Cu\n0.335082 0.135904 0.583748 Cu\n0.340138 0.479988 0.248381 Cu\n0.835082 0.864096 0.916252 Cu\n0.840978 0.191920 0.583424 Cu\n0.840138 0.520012 0.251619 Cu\n0.159862 0.479988 0.748381 Cu\n0.159022 0.808080 0.416576 Cu\n0.164918 0.135904 0.083748 Cu\n0.559035 0.351553 0.822201 O\n0.569744 0.668223 0.493311 O\n0.572214 0.993382 0.161306 O\n0.438735 0.835990 0.987348 O\n0.429109 0.176942 0.662357 O\n0.430035 0.520319 0.326479 O\n0.929109 0.823058 0.837643 O\n0.938735 0.164010 0.512652 O\n0.930035 0.479681 0.173521 O\n0.059035 0.648447 0.677799 O\n0.072214 0.006618 0.338694 O\n0.069744 0.331777 0.006689 O\n0.427786 0.006618 0.838694 O\n0.430256 0.331777 0.506689 O\n0.440965 0.648447 0.177799 O\n0.569965 0.479681 0.673521 O\n0.570891 0.823058 0.337643 O\n0.561265 0.164010 0.012652 O\n0.069965 0.520319 0.826479 O\n0.061265 0.835990 0.487348 O\n0.070891 0.176942 0.162357 O\n0.930256 0.668223 0.993311 O\n0.927786 0.993382 0.661306 O\n0.940965 0.351553 0.322201 O\n0.768153 0.533311 0.825405 O\n0.767735 0.831437 0.497708 O\n0.763781 0.186784 0.163876 O\n0.232410 0.647181 0.990772 O\n0.231303 0.004008 0.664914 O\n0.237449 0.323613 0.328598 O\n0.731303 0.995992 0.835086 O\n0.732410 0.352819 0.509228 O\n0.737449 0.676387 0.171402 O\n0.268153 0.466689 0.674595 O\n0.263781 0.813216 0.336124 O\n0.267735 0.168563 0.002292 O\n0.236219 0.813216 0.836124 O\n0.232265 0.168563 0.502292 O\n0.231847 0.466689 0.174595 O\n0.762551 0.676387 0.671402 O\n0.768697 0.995992 0.335086 O\n0.767590 0.352819 0.009228 O\n0.262551 0.323613 0.828598 O\n0.267590 0.647181 0.490772 O\n0.268697 0.004008 0.164914 O\n0.732265 0.831437 0.997708 O\n0.736219 0.186784 0.663876 O\n0.731847 0.533311 0.325405 O\n0.918708 0.165502 0.915956 O\n0.901412 0.504752 0.585710 O\n0.904094 0.842607 0.248452 O\n0.095906 0.157393 0.751548 O\n0.098588 0.495248 0.414290 O\n0.081292 0.834498 0.084044 O\n0.595906 0.842607 0.748452 O\n0.581292 0.165502 0.415955 O\n0.598588 0.504752 0.085710 O\n0.401412 0.495248 0.914290 O\n0.418708 0.834498 0.584044 O\n0.404094 0.157393 0.251548 O\n",
"nsites": 104,
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"elements": [
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"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Y",
"density": 5.680627351755395,
"density_atomic": 0.06910270009707006,
"volume": 1505.0063145710508,
"volume_molar": 8.714769106765102,
"formula_full": "Ba12 Y20 Cu12 O60",
"formula_reduced": "Ba3Y5(CuO5)3",
"formula_anonymous": "A3B3C5D15",
"energy": -789.38020557,
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"updated_at": "2021-11-28T01:34:48.262000Z",
"spacegroup": 14
},
{
"id": "mp-1187234",
"created_at": "2022-09-04T14:40:13.587261Z",
"structure_string": "Sr2 Pr6\n1.0\n3.864927 -6.694249 0.000000\n3.864927 6.694249 0.000000\n0.000000 0.000000 6.124811\nSr Pr\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.160401 0.320801 0.250000 Pr\n0.679199 0.839599 0.250000 Pr\n0.160401 0.839599 0.250000 Pr\n0.839599 0.679199 0.750000 Pr\n0.320801 0.160401 0.750000 Pr\n0.839599 0.160401 0.750000 Pr\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Pr-Sr",
"density": 5.347802594117772,
"density_atomic": 0.02524202204780123,
"volume": 316.9318204718413,
"volume_molar": 23.857600427555976,
"formula_full": "Sr2 Pr6",
"formula_reduced": "SrPr3",
"formula_anonymous": "AB3",
"energy": -30.99600867,
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"spacegroup": 194
},
{
"id": "mp-758965",
"created_at": "2022-09-04T14:40:13.504571Z",
"structure_string": "Li2 Fe10 P6 O26\n1.0\n6.383702 0.000000 0.000000\n0.017116 8.553767 0.000000\n0.228180 0.718046 9.699128\nLi Fe P O\n2 10 6 26\ndirect\n0.761207 0.593017 0.446242 Li\n0.238793 0.406983 0.553758 Li\n0.998575 0.872029 0.776407 Fe\n0.748244 0.151624 0.902649 Fe\n0.743859 0.213593 0.564872 Fe\n0.749282 0.424798 0.101075 Fe\n0.492774 0.871909 0.776879 Fe\n0.507226 0.128091 0.223121 Fe\n0.250718 0.575202 0.898925 Fe\n0.256141 0.786407 0.435128 Fe\n0.251756 0.848376 0.097351 Fe\n0.001425 0.127971 0.223593 Fe\n0.745951 0.527544 0.753849 P\n0.752399 0.892057 0.480291 P\n0.749074 0.823665 0.095811 P\n0.250926 0.176335 0.904189 P\n0.247601 0.107943 0.519709 P\n0.254049 0.472456 0.246151 P\n0.946808 0.629547 0.756636 O\n0.943706 0.787037 0.457023 O\n0.949121 0.893677 0.156371 O\n0.743282 0.874761 0.937980 O\n0.742690 0.401508 0.877422 O\n0.748847 0.948893 0.633157 O\n0.748207 0.444692 0.614542 O\n0.751019 0.048562 0.388138 O\n0.760377 0.196391 0.101664 O\n0.751525 0.647211 0.126737 O\n0.544858 0.629940 0.761972 O\n0.566269 0.782647 0.460742 O\n0.451796 0.108724 0.835689 O\n0.548204 0.891276 0.164311 O\n0.433731 0.217353 0.539258 O\n0.455142 0.370060 0.238028 O\n0.248475 0.352789 0.873263 O\n0.239623 0.803609 0.898336 O\n0.248981 0.951438 0.611862 O\n0.251793 0.555308 0.385458 O\n0.251153 0.051107 0.366843 O\n0.257310 0.598492 0.122578 O\n0.256718 0.125239 0.062020 O\n0.050879 0.106323 0.843629 O\n0.056294 0.212963 0.542977 O\n0.053192 0.370453 0.243364 O\n",
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"formula_full": "Li2 Fe10 P6 O26",
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{
"id": "mp-1011374",
"created_at": "2022-09-04T14:40:13.507608Z",
"structure_string": "Ce1 Se2\n1.0\n6.494890 -2.042848 0.000000\n6.494890 2.042848 0.000000\n5.852350 0.000000 3.479486\nCe Se\n1 2\ndirect\n0.667142 0.667142 0.667142 Ce\n0.246401 0.246401 0.246401 Se\n0.422089 0.422089 0.422089 Se\n",
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"density": 5.360001121444853,
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"volume": 92.33214882607919,
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"formula_full": "Ce1 Se2",
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{
"id": "mp-1184930",
"created_at": "2022-09-04T14:40:13.512483Z",
"structure_string": "Ho2 Lu6\n1.0\n3.534673 -6.122234 0.000000\n3.534673 6.122234 0.000000\n0.000000 0.000000 5.523148\nHo Lu\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.166258 0.332516 0.250000 Lu\n0.667484 0.833742 0.250000 Lu\n0.166258 0.833742 0.250000 Lu\n0.833742 0.667484 0.750000 Lu\n0.332516 0.166258 0.750000 Lu\n0.833742 0.166258 0.750000 Lu\n",
"nsites": 8,
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"elements": [
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"density": 9.583985714212202,
"density_atomic": 0.0334667965106371,
"volume": 239.04289726258312,
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"formula_full": "Ho2 Lu6",
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{
"id": "mp-778493",
"created_at": "2022-09-04T14:40:13.514942Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.173736 0.000000 0.000000\n0.000000 8.265082 0.000000\n0.000000 0.030940 14.308635\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707071 0.009142 Li\n0.500000 0.660667 0.641116 Li\n0.500000 0.634353 0.349329 Li\n0.500000 0.207074 0.507614 Li\n0.500000 0.159085 0.142792 Li\n0.500000 0.132991 0.849160 Li\n0.000000 0.826457 0.186026 Mn\n0.000000 0.808986 0.820437 Mn\n0.000000 0.364912 0.994465 Mn\n0.000000 0.325647 0.686066 Mn\n0.000000 0.863287 0.495654 Fe\n0.000000 0.312257 0.320524 Fe\n0.500000 0.001639 0.334434 B\n0.000000 0.999934 0.000068 B\n0.500000 0.998977 0.665494 B\n0.500000 0.500114 0.833140 B\n0.000000 0.499548 0.498941 B\n0.500000 0.498934 0.167731 B\n0.500000 0.987801 0.568490 O\n0.500000 0.984910 0.237415 O\n0.500000 0.864346 0.391345 O\n0.500000 0.859501 0.719683 O\n0.000000 0.845192 0.039049 O\n0.500000 0.652041 0.874875 O\n0.500000 0.649699 0.210243 O\n0.000000 0.638473 0.554483 O\n0.000000 0.514323 0.401915 O\n0.500000 0.488218 0.070793 O\n0.500000 0.486685 0.736064 O\n0.500000 0.361388 0.888419 O\n0.500000 0.359013 0.221999 O\n0.000000 0.346920 0.539903 O\n0.500000 0.155686 0.373506 O\n0.500000 0.149454 0.708639 O\n0.000000 0.135446 0.057911 O\n0.000000 0.018977 0.903130 O\n",
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"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
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"spacegroup": 6
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{
"id": "mp-1041352",
"created_at": "2022-09-04T14:40:13.520251Z",
"structure_string": "Zn1 Co4 O8\n1.0\n5.272734 -2.926270 0.000000\n5.272734 2.926270 0.000000\n3.648709 0.000000 4.801219\nZn Co O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.276457 0.756951 0.756951 O\n0.243049 0.243049 0.723543 O\n0.723543 0.243049 0.243049 O\n0.243049 0.723543 0.243049 O\n0.266070 0.266070 0.266070 O\n0.733930 0.733930 0.733930 O\n0.756951 0.276457 0.756951 O\n0.756951 0.756951 0.276457 O\n",
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"density": 4.8096477306730785,
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"volume": 148.16027287574747,
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"formula_full": "Zn1 Co4 O8",
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"energy": -84.32764433,
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},
{
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"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.724212 0.080147 -2.597179\n0.432669 0.651564 -9.471471\n-0.402411 -12.516728 -1.936925\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.320249 0.474938 0.258282 Mg\n0.722673 0.989278 0.344931 Fe\n0.287582 0.011346 0.655460 Fe\n0.026621 0.959654 0.123034 Fe\n0.978704 0.040391 0.875632 Fe\n0.622926 0.084952 0.063118 Fe\n0.381730 0.916183 0.931355 Fe\n0.899731 0.174985 0.509705 Sb\n0.116939 0.830871 0.490024 Sb\n0.261418 0.160111 0.266013 Sb\n0.740704 0.853327 0.733519 Sb\n0.541214 0.197440 0.776242 Sb\n0.463285 0.811431 0.221506 Sb\n0.207367 0.248926 0.001889 Sb\n0.797213 0.749739 0.994081 Sb\n0.817262 0.296004 0.223841 Sb\n0.185613 0.706379 0.772511 Sb\n0.737914 0.335417 0.959659 I\n0.273505 0.655100 0.031945 I\n0.905189 0.699320 0.282094 I\n0.113167 0.299462 0.718237 I\n0.517669 0.266163 0.460536 I\n0.494319 0.716754 0.569589 I\n0.151267 0.056137 0.986918 O\n0.854188 0.941881 0.011742 O\n0.871985 0.977163 0.468067 O\n0.149770 0.026331 0.526685 O\n0.801416 0.093875 0.202282 O\n0.207501 0.906427 0.798105 O\n0.449493 0.128979 0.918071 O\n0.556199 0.871367 0.077470 O\n0.782310 0.047760 0.780556 O\n0.224705 0.951077 0.214154 O\n0.503267 0.026365 0.709219 O\n0.506147 0.978846 0.290391 O\n0.056240 0.256081 0.155717 O\n0.946660 0.752201 0.842385 O\n0.050592 0.782771 0.639706 O\n0.947829 0.236586 0.359508 O\n0.623574 0.811343 0.878169 O\n0.380428 0.183781 0.117236 O\n",
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],
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"volume": 939.2245839572216,
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"formula_full": "Mg1 Fe6 Sb10 I6 O18",
"formula_reduced": "MgFe6Sb10(IO3)6",
"formula_anonymous": "AB6C6D10E18",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n10.344264 0.000000 0.000000\n0.000000 5.104605 0.000000\n0.000000 5.029025 6.755611\nLi Fe Si O\n4 4 4 16\ndirect\n0.152414 0.804916 0.507622 Li\n0.652414 0.195084 0.992378 Li\n0.347586 0.804916 0.007622 Li\n0.847586 0.195084 0.492378 Li\n0.165752 0.304982 0.009236 Fe\n0.665752 0.695018 0.490764 Fe\n0.334248 0.304982 0.509236 Fe\n0.834248 0.695018 0.990764 Fe\n0.408287 0.047768 0.264145 Si\n0.908287 0.952232 0.235855 Si\n0.091713 0.047768 0.764145 Si\n0.591713 0.952232 0.735855 Si\n0.616405 0.643096 0.725527 O\n0.835670 0.277530 0.043574 O\n0.837390 0.865519 0.437390 O\n0.063123 0.017802 0.240487 O\n0.563123 0.982198 0.259513 O\n0.337390 0.134481 0.062610 O\n0.335670 0.722470 0.456426 O\n0.116405 0.356904 0.774473 O\n0.883595 0.643096 0.225527 O\n0.664330 0.277530 0.543574 O\n0.662610 0.865519 0.937390 O\n0.436877 0.017802 0.740487 O\n0.936877 0.982198 0.759513 O\n0.162610 0.134481 0.562610 O\n0.164330 0.722470 0.956426 O\n0.383595 0.356904 0.274473 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.883682831445411,
"density_atomic": 0.07849313224466754,
"volume": 356.7191064910292,
"volume_molar": 7.672188110965741,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "mp-673798",
"created_at": "2022-09-04T14:40:13.522545Z",
"structure_string": "K6 Cl2 O2\n1.0\n5.211862 -5.216767 0.000000\n5.211862 5.216767 0.000000\n0.000000 0.000000 5.275614\nK Cl O\n6 2 2\ndirect\n0.293758 0.706242 0.000000 K\n0.213952 0.197754 0.000000 K\n0.802246 0.786048 0.000000 K\n0.525011 0.977439 0.500000 K\n0.022561 0.474989 0.500000 K\n0.705680 0.294320 0.000000 K\n0.999046 0.000954 0.500000 Cl\n0.496933 0.503067 0.500000 Cl\n0.005548 0.492435 0.000000 O\n0.507565 0.994452 0.000000 O\n",
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],
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"density": 1.953523186375165,
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"volume": 286.8780734087042,
"volume_molar": 17.276201390248296,
"formula_full": "K6 Cl2 O2",
"formula_reduced": "K3ClO",
"formula_anonymous": "ABC3",
"energy": -36.700712890000005,
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}
]
}