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{
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{
"id": "mp-1179353",
"created_at": "2022-09-04T14:39:22.596615Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.348909 5.196842 0.000000\n-4.348909 5.196842 0.000000\n0.000000 2.572928 11.151357\nSr H O\n2 32 20\ndirect\n0.961729 0.975055 0.733702 Sr\n0.975055 0.961729 0.233702 Sr\n0.742738 0.627401 0.663119 H\n0.873844 0.707501 0.544651 H\n0.066799 0.409056 0.647550 H\n0.127427 0.318601 0.527165 H\n0.392876 0.945287 0.590083 H\n0.390927 0.705221 0.636243 H\n0.539629 0.090918 0.688250 H\n0.597093 0.308370 0.642977 H\n0.090918 0.539629 0.188250 H\n0.308370 0.597093 0.142977 H\n0.705221 0.390927 0.136243 H\n0.945287 0.392876 0.090083 H\n0.627401 0.742738 0.163119 H\n0.707501 0.873844 0.044651 H\n0.409056 0.066799 0.147550 H\n0.318601 0.127427 0.027165 H\n0.330998 0.415095 0.324480 H\n0.009532 0.289386 0.377646 H\n0.983168 0.537712 0.390893 H\n0.728789 0.663479 0.397789 H\n0.650611 0.286091 0.357248 H\n0.714507 0.148808 0.474759 H\n0.353656 0.717738 0.347134 H\n0.277073 0.851126 0.449017 H\n0.717738 0.353656 0.847134 H\n0.851126 0.277073 0.949017 H\n0.286091 0.650611 0.857248 H\n0.148808 0.714507 0.974759 H\n0.289386 0.009532 0.877646 H\n0.415095 0.330998 0.824480 H\n0.663479 0.728789 0.897789 H\n0.537712 0.983168 0.890893 H\n0.527311 0.516505 0.680113 O\n0.516505 0.527311 0.180113 O\n0.466184 0.470093 0.311600 O\n0.470093 0.466184 0.811600 O\n0.867041 0.694597 0.634475 O\n0.124351 0.281450 0.616412 O\n0.303765 0.842516 0.605022 O\n0.643618 0.155957 0.632135 O\n0.155957 0.643618 0.132135 O\n0.842516 0.303765 0.105022 O\n0.694597 0.867041 0.134475 O\n0.281450 0.124351 0.116412 O\n0.101844 0.385276 0.380041 O\n0.862542 0.695123 0.399913 O\n0.759992 0.178725 0.387343 O\n0.279238 0.852969 0.362035 O\n0.852969 0.279238 0.862035 O\n0.178725 0.759992 0.887343 O\n0.385276 0.101844 0.880041 O\n0.695123 0.862542 0.899913 O\n",
"nsites": 54,
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"elements": [
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"H",
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],
"chemical_system": "H-O-Sr",
"density": 1.7377178366769366,
"density_atomic": 0.1071312596119608,
"volume": 504.0545606911832,
"volume_molar": 5.621273176300496,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.17363881,
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"energy_uncorrected": -270.43363881,
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"updated_at": "2021-11-28T01:34:34.671000Z",
"spacegroup": 9
},
{
"id": "mp-1215839",
"created_at": "2022-09-04T14:39:29.774616Z",
"structure_string": "Zn2 H14 C6 N2 O12\n1.0\n-3.676613 -6.368080 0.000000\n-3.791830 6.434601 0.060985\n0.066914 -0.038633 -8.259781\nZn H C N O\n2 14 6 2 12\ndirect\n0.335234 0.667422 0.250552 Zn\n0.667812 0.332578 0.749448 Zn\n0.999524 0.415675 0.496552 H\n0.415221 0.000000 0.500000 H\n0.583850 0.584325 0.503448 H\n0.998735 0.584694 0.999043 H\n0.582043 0.000000 0.000000 H\n0.414042 0.415306 0.000957 H\n0.894541 0.929035 0.346777 H\n0.082738 0.152825 0.272051 H\n0.965506 0.070965 0.653223 H\n0.929914 0.847175 0.727949 H\n0.927673 0.037745 0.846247 H\n0.154915 0.067991 0.773544 H\n0.889927 0.962255 0.153753 H\n0.086924 0.932009 0.226456 H\n0.002289 0.564965 0.501662 C\n0.565723 0.000000 0.500000 C\n0.437324 0.435035 0.498338 C\n0.000802 0.437750 0.999791 C\n0.431643 0.000000 0.000000 C\n0.563052 0.562250 0.000209 C\n0.991834 0.995797 0.249921 N\n0.996037 0.004203 0.750079 N\n0.114845 0.699944 0.400244 O\n0.588928 0.882428 0.399611 O\n0.302425 0.410490 0.390864 O\n0.414901 0.300056 0.599756 O\n0.706499 0.117572 0.600389 O\n0.891935 0.589510 0.609136 O\n0.885454 0.298058 0.897552 O\n0.406070 0.107892 0.894410 O\n0.699857 0.582749 0.897691 O\n0.587395 0.701942 0.102448 O\n0.298178 0.892108 0.105590 O\n0.117108 0.417251 0.102309 O\n",
"nsites": 36,
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"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.8379491424251353,
"density_atomic": 0.09118132388332297,
"volume": 394.8176936547462,
"volume_molar": 6.604577015909557,
"formula_full": "Zn2 H14 C6 N2 O12",
"formula_reduced": "ZnH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -221.382369,
"energy_per_atom": -6.1495102500000005,
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"updated_at": "2021-11-28T01:34:34.669000Z",
"spacegroup": 5
},
{
"id": "mp-1105802",
"created_at": "2022-09-04T14:39:23.835299Z",
"structure_string": "Ca4 Ge8 Pt4\n1.0\n-2.244419 4.475934 8.070934\n2.244419 -4.475934 8.070934\n2.244419 4.475934 -8.070934\nCa Ge Pt\n4 8 4\ndirect\n0.258669 0.000000 0.258669 Ca\n0.741331 0.000000 0.741331 Ca\n0.296338 0.796338 0.500000 Ca\n0.703662 0.203662 0.500000 Ca\n0.921104 0.421104 0.500000 Ge\n0.078896 0.578896 0.500000 Ge\n0.424473 0.424473 0.000000 Ge\n0.575527 0.575527 0.000000 Ge\n0.046634 0.194942 0.851692 Ge\n0.953366 0.805058 0.148308 Ge\n0.343250 0.194942 0.148308 Ge\n0.656750 0.805058 0.851692 Ge\n0.103778 0.351284 0.752495 Pt\n0.896222 0.648716 0.247505 Pt\n0.598789 0.351284 0.247505 Pt\n0.401211 0.648716 0.752495 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"Pt"
],
"chemical_system": "Ca-Ge-Pt",
"density": 7.791590997820776,
"density_atomic": 0.04933425620666575,
"volume": 324.3182573377518,
"volume_molar": 12.206813729536526,
"formula_full": "Ca4 Ge8 Pt4",
"formula_reduced": "CaGe2Pt",
"formula_anonymous": "ABC2",
"energy": -81.03745858,
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"total_magnetization": 2.12e-05,
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"updated_at": "2021-11-28T01:34:34.662000Z",
"spacegroup": 71
},
{
"id": "mp-675766",
"created_at": "2022-09-04T14:39:29.938680Z",
"structure_string": "K4 C1 O6\n1.0\n5.371216 0.000000 0.000000\n-1.981519 5.451589 0.000000\n-0.446572 -0.322111 7.376046\nK C O\n4 1 6\ndirect\n0.651346 0.450142 0.769060 K\n0.067928 0.057104 0.004561 K\n0.035198 0.071666 0.480973 K\n0.325911 0.684631 0.284929 K\n0.720424 0.415423 0.247507 C\n0.883753 0.301288 0.217055 O\n0.426470 0.833271 0.647825 O\n0.128771 0.378290 0.758052 O\n0.797880 0.654983 0.233860 O\n0.480502 0.293389 0.291460 O\n0.644001 0.935508 0.759218 O\n",
"nsites": 11,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.0327861842960413,
"density_atomic": 0.05092996110499495,
"volume": 215.9828863274191,
"volume_molar": 11.824357665589066,
"formula_full": "K4 C1 O6",
"formula_reduced": "K4CO6",
"formula_anonymous": "AB4C6",
"energy": -58.02449783,
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"updated_at": "2021-11-28T01:34:34.659000Z",
"spacegroup": 1
},
{
"id": "mp-1520382",
"created_at": "2022-09-04T14:39:15.916455Z",
"structure_string": "Sr2 Ti1 Bi1 O6\n1.0\n0.000000 -4.160536 -4.160536\n4.160536 -0.000000 -4.160536\n4.160536 -4.160536 0.000000\nSr Ti Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 -0.000000 Bi\n0.735903 0.264097 0.264097 O\n0.264097 0.735903 0.735903 O\n0.735903 0.264097 0.735903 O\n0.264097 0.735903 0.264097 O\n0.735903 0.735903 0.264097 O\n0.264097 0.264097 0.735903 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr-Ti",
"density": 6.087992294431538,
"density_atomic": 0.06942600124361312,
"volume": 144.03825398081608,
"volume_molar": 8.674186402971047,
"formula_full": "Sr2 Ti1 Bi1 O6",
"formula_reduced": "Sr2TiBiO6",
"formula_anonymous": "ABC2D6",
"energy": -72.60295555,
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"total_magnetization": 1.43e-05,
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"updated_at": "2021-11-28T01:34:34.659000Z",
"spacegroup": 225
},
{
"id": "mp-686109",
"created_at": "2022-09-04T14:39:42.178936Z",
"structure_string": "Cu69 Sb24 S78\n1.0\n8.476234 0.004389 -3.006104\n-4.230976 7.347652 -2.996654\n-0.111651 -0.124022 53.793980\nCu Sb S\n69 24 78\ndirect\n0.999911 0.781047 0.963506 Cu\n0.219039 0.000051 0.869854 Cu\n0.250026 0.749981 0.916655 Cu\n0.249986 0.500015 0.958326 Cu\n0.219066 0.219093 0.833356 Cu\n0.218966 -0.000016 0.703159 Cu\n0.500006 0.750108 0.875017 Cu\n0.250057 0.749965 0.749992 Cu\n0.500080 0.250044 0.958334 Cu\n0.250125 0.500149 0.791673 Cu\n0.219036 0.218995 0.666677 Cu\n0.999098 0.778723 0.463472 Cu\n0.218686 0.999831 0.536441 Cu\n0.749975 0.249940 0.916653 Cu\n0.499961 0.749977 0.708329 Cu\n0.250077 0.750100 0.583320 Cu\n0.750095 0.500025 0.875015 Cu\n0.250094 0.500107 0.625002 Cu\n0.500065 0.250050 0.791666 Cu\n0.781097 0.781110 0.833338 Cu\n0.781096 0.000002 0.796844 Cu\n0.781019 0.000007 0.963526 Cu\n0.218856 0.999882 0.369818 Cu\n0.000018 0.781140 0.796848 Cu\n0.999151 0.778813 0.296820 Cu\n0.218899 0.218056 0.499644 Cu\n0.750001 0.250013 0.749999 Cu\n0.500135 0.750033 0.541369 Cu\n0.249693 0.748126 0.416634 Cu\n0.499982 0.250003 0.624997 Cu\n0.750030 0.500082 0.708336 Cu\n0.000066 0.219039 0.869853 Cu\n0.781035 0.781073 0.666660 Cu\n0.999982 0.781037 0.630175 Cu\n0.219009 0.218142 0.332989 Cu\n0.218790 0.999810 0.203135 Cu\n0.999013 0.778897 0.130127 Cu\n0.750048 0.249898 0.583302 Cu\n0.500297 0.750021 0.374732 Cu\n0.749763 0.499773 0.541618 Cu\n0.249682 0.748089 0.249957 Cu\n0.498439 0.249945 0.458374 Cu\n0.781036 0.000039 0.630159 Cu\n-0.000028 0.218934 0.703162 Cu\n0.779722 0.781782 0.500133 Cu\n0.218895 0.218047 0.166291 Cu\n0.219151 0.000253 0.036550 Cu\n0.500166 0.749961 0.208042 Cu\n0.751579 0.251775 0.416914 Cu\n0.498420 0.250084 0.291704 Cu\n0.249685 0.748047 0.083339 Cu\n0.749962 0.499912 0.375002 Cu\n0.780952 0.999848 0.463487 Cu\n0.779770 0.781804 0.333473 Cu\n0.781054 0.999980 0.296846 Cu\n0.000058 0.218949 0.536464 Cu\n0.219137 0.219050 0.000003 Cu\n0.500066 0.749946 0.041702 Cu\n0.751560 0.251847 0.250259 Cu\n0.749953 0.499892 0.208319 Cu\n0.498285 0.250005 0.125049 Cu\n0.002087 0.221164 0.370061 Cu\n0.781045 0.999791 0.130158 Cu\n0.779701 0.781851 0.166805 Cu\n0.751783 0.252198 0.083686 Cu\n0.750353 0.500223 0.041735 Cu\n0.002031 0.221083 0.203375 Cu\n0.781191 0.781228 0.000023 Cu\n0.002108 0.221066 0.036756 Cu\n0.999856 0.999871 0.743300 Sb\n0.999842 0.999860 0.909913 Sb\n0.459629 0.999899 0.833324 Sb\n0.540401 0.540372 0.923415 Sb\n0.999873 0.459833 0.666673 Sb\n0.459886 0.999897 0.666670 Sb\n0.999677 0.999859 0.576562 Sb\n0.540162 0.540144 0.756706 Sb\n0.999821 0.460204 0.499148 Sb\n0.459995 0.994537 0.499987 Sb\n0.005044 0.005105 0.244114 Sb\n0.999963 0.459709 0.833332 Sb\n0.005046 0.005055 0.410803 Sb\n0.000003 0.459798 0.332502 Sb\n0.540188 0.540200 0.590024 Sb\n0.459701 0.994712 0.333315 Sb\n0.005116 0.005147 0.077488 Sb\n0.000006 0.459738 0.165832 Sb\n0.534870 0.539980 0.423370 Sb\n0.459651 0.994670 0.166670 Sb\n0.000070 0.459207 0.000027 Sb\n0.535056 0.540168 0.256743 Sb\n0.535194 0.540348 0.090089 Sb\n0.459361 0.000085 0.000009 Sb\n0.000171 0.749659 0.920144 S\n0.000159 0.520882 0.958263 S\n0.250584 0.250471 0.961901 S\n0.000139 0.521167 0.791664 S\n0.000180 0.750028 0.753535 S\n0.250437 0.771236 0.875056 S\n0.228719 0.479339 0.913209 S\n0.479269 0.228792 0.913207 S\n0.250238 0.250295 0.795235 S\n0.479038 0.479057 0.871421 S\n0.000054 0.521132 0.625004 S\n0.250293 0.771317 0.708395 S\n0.228841 0.479231 0.746532 S\n0.521036 0.000051 0.791649 S\n0.520892 0.749603 0.833341 S\n0.520796 0.000079 0.958255 S\n0.999913 0.000176 0.500071 S\n0.478945 0.478938 0.704803 S\n0.479101 0.228830 0.746516 S\n0.250162 0.250202 0.628591 S\n0.250406 0.771491 0.541814 S\n0.228812 0.479050 0.579833 S\n0.749591 0.000073 0.920132 S\n0.749619 0.520905 0.833331 S\n0.521078 0.749838 0.666683 S\n0.771327 0.250528 0.875082 S\n0.999897 0.999854 0.833333 S\n0.479088 0.228925 0.579831 S\n0.478837 0.479060 0.538168 S\n0.248521 0.248024 0.461579 S\n0.999214 0.748209 0.253337 S\n0.999542 0.520907 0.291912 S\n0.250642 0.771847 0.375117 S\n0.749995 0.000086 0.753535 S\n0.230739 0.479112 0.413100 S\n0.749910 0.521140 0.666677 S\n0.521310 0.000293 0.458243 S\n0.771379 0.250242 0.708370 S\n0.521208 0.000077 0.625011 S\n0.521420 0.752119 0.500039 S\n0.999913 -0.000065 0.666676 S\n0.248663 0.248142 0.294920 S\n0.479117 0.228356 0.413109 S\n0.000153 0.750151 0.586885 S\n0.479952 0.479132 0.371348 S\n0.999274 0.747447 0.086605 S\n0.999317 0.520587 0.125147 S\n0.250756 0.771865 0.208482 S\n0.750082 0.000265 0.586960 S\n0.230601 0.479267 0.246467 S\n0.749133 0.520878 0.500094 S\n0.772045 0.251797 0.541775 S\n0.521449 0.752039 0.333411 S\n0.479800 0.478978 0.204622 S\n0.999196 0.748427 0.420018 S\n0.249200 0.248363 0.128255 S\n0.999336 0.520752 0.458571 S\n0.479162 0.228232 0.246484 S\n0.250469 0.771462 0.041687 S\n0.749224 0.999848 0.420146 S\n0.230607 0.479425 0.079777 S\n0.749114 0.520995 0.333465 S\n0.521176 0.000318 0.291579 S\n0.771811 0.251814 0.375140 S\n0.521265 0.751714 0.166721 S\n0.999973 -0.000004 0.333346 S\n0.999817 0.999550 0.999905 S\n0.479850 0.478927 0.037933 S\n0.479259 0.227992 0.079821 S\n0.749130 0.999759 0.253484 S\n0.748734 0.520836 0.166786 S\n0.520894 0.000293 0.124820 S\n0.520644 0.749435 0.000019 S\n0.771908 0.251974 0.208473 S\n0.999810 0.999785 0.166677 S\n0.748614 0.999611 0.086676 S\n0.749596 0.520793 0.000007 S\n0.770877 0.250262 0.041736 S\n",
"nsites": 171,
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"elements": [
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"Sb",
"S"
],
"chemical_system": "Cu-S-Sb",
"density": 4.870204794395506,
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"volume": 3344.118221749078,
"volume_molar": 11.777047163423298,
"formula_full": "Cu69 Sb24 S78",
"formula_reduced": "Cu23(Sb4S13)2",
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"energy": -779.1071137800001,
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"updated_at": "2021-11-28T01:34:34.657000Z",
"spacegroup": 1
},
{
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