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{
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{
"id": "mp-1208297",
"created_at": "2022-09-04T14:43:40.735845Z",
"structure_string": "Th2 Sb1 Se2\n1.0\n3.319868 0.000000 0.000000\n0.000000 3.319868 0.000000\n0.000000 0.000000 16.619543\nTh Sb Se\n2 1 2\ndirect\n0.500000 0.500000 0.193376 Th\n0.500000 0.500000 0.806624 Th\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.642419 Se\n0.500000 0.500000 0.357581 Se\n",
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{
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"created_at": "2022-09-04T14:43:22.069532Z",
"structure_string": "Li8 Te2 O10\n1.0\n5.070823 0.003857 -1.075122\n-1.446172 4.799686 -1.589498\n-0.019579 0.011245 7.858293\nLi Te O\n8 2 10\ndirect\n0.421863 0.801220 0.317263 Li\n0.578137 0.198780 0.682737 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.226120 0.392475 0.887352 Li\n0.773880 0.607525 0.112648 Li\n0.295302 0.615321 0.604211 Li\n0.704698 0.384679 0.395789 Li\n0.890973 0.790295 0.788440 Te\n0.109027 0.209705 0.211560 Te\n0.576169 0.609841 0.846936 O\n0.423831 0.390159 0.153064 O\n0.050889 0.558300 0.329271 O\n0.949111 0.441700 0.670729 O\n0.132547 0.832134 0.044571 O\n0.867453 0.167866 0.955429 O\n0.217868 0.990634 0.750446 O\n0.782132 0.009366 0.249554 O\n0.336315 0.180721 0.426685 O\n0.663685 0.819279 0.573315 O\n",
"nsites": 20,
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"volume": 191.30898902954297,
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"formula_full": "Li8 Te2 O10",
"formula_reduced": "Li4TeO5",
"formula_anonymous": "AB4C5",
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"updated_at": "2021-11-28T01:36:17.079000Z",
"spacegroup": 2
},
{
"id": "mp-1223996",
"created_at": "2022-09-04T14:43:22.079334Z",
"structure_string": "In1 Cu1 S2\n1.0\n-1.962481 -3.398251 0.000556\n-3.924961 0.000000 0.000000\n0.000000 0.000871 -6.510252\nIn Cu S\n1 1 2\ndirect\n0.333272 0.333364 0.972539 In\n0.666580 0.666710 0.520125 Cu\n0.666694 0.666653 0.156859 S\n0.333453 0.333274 0.600476 S\n",
"nsites": 4,
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"density": 4.637260631399516,
"density_atomic": 0.046065034636312764,
"volume": 86.83375648320529,
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"formula_full": "In1 Cu1 S2",
"formula_reduced": "InCuS2",
"formula_anonymous": "ABC2",
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"total_magnetization": 1.96e-05,
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"updated_at": "2021-11-28T01:36:17.616000Z",
"spacegroup": 156
},
{
"id": "mp-1204933",
"created_at": "2022-09-04T14:43:22.104091Z",
"structure_string": "K4 La2 Ta10 O30\n1.0\n12.715195 0.000000 0.000000\n0.000000 12.715195 0.000000\n0.000000 0.000000 3.952605\nK La Ta O\n4 2 10 30\ndirect\n0.670966 0.170966 0.000000 K\n0.329034 0.829034 0.000000 K\n0.170966 0.329034 0.000000 K\n0.829034 0.670966 0.000000 K\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.575248 0.714563 0.500000 Ta\n0.424752 0.285437 0.500000 Ta\n0.075248 0.785437 0.500000 Ta\n0.924752 0.214563 0.500000 Ta\n0.285437 0.575248 0.500000 Ta\n0.714563 0.424752 0.500000 Ta\n0.214563 0.075248 0.500000 Ta\n0.785437 0.924752 0.500000 Ta\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.785026 0.285026 0.500000 O\n0.214974 0.714974 0.500000 O\n0.285026 0.214974 0.500000 O\n0.714974 0.785026 0.500000 O\n0.575395 0.696473 0.000000 O\n0.424605 0.303527 0.000000 O\n0.075395 0.803527 0.000000 O\n0.924605 0.196473 0.000000 O\n0.303527 0.575395 0.000000 O\n0.696473 0.424605 0.000000 O\n0.196473 0.075395 0.000000 O\n0.803527 0.924605 0.000000 O\n0.842944 0.502610 0.500000 O\n0.157056 0.497390 0.500000 O\n0.342944 0.997390 0.500000 O\n0.657056 0.002610 0.500000 O\n0.497390 0.842944 0.500000 O\n0.502610 0.157056 0.500000 O\n0.002610 0.342944 0.500000 O\n0.997390 0.657056 0.500000 O\n0.632792 0.562561 0.500000 O\n0.367208 0.437439 0.500000 O\n0.132792 0.937439 0.500000 O\n0.867208 0.062561 0.500000 O\n0.437439 0.632792 0.500000 O\n0.562561 0.367208 0.500000 O\n0.062561 0.132792 0.500000 O\n0.937439 0.867208 0.500000 O\n",
"nsites": 46,
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"elements": [
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"O"
],
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"density": 7.077393004369493,
"density_atomic": 0.07198273872264702,
"volume": 639.042092816727,
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"formula_full": "K4 La2 Ta10 O30",
"formula_reduced": "K2LaTa5O15",
"formula_anonymous": "AB2C5D15",
"energy": -436.32396471,
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"spacegroup": 127
},
{
"id": "mp-1247685",
"created_at": "2022-09-04T14:43:22.111094Z",
"structure_string": "Sr3 Ca5 Mn8 O20\n1.0\n7.841431 -0.035011 0.125785\n-0.034581 7.838124 0.107363\n0.125760 0.107899 7.726342\nSr Ca Mn O\n3 5 8 20\ndirect\n0.249747 0.246075 0.250760 Sr\n0.258764 0.264637 0.737808 Sr\n0.750291 0.262923 0.258164 Sr\n0.259834 0.740917 0.264435 Ca\n0.254011 0.736372 0.716207 Ca\n0.735465 0.251772 0.721334 Ca\n0.740683 0.743197 0.277463 Ca\n0.735275 0.738131 0.718906 Ca\n0.001315 0.993027 0.995528 Mn\n0.998871 0.997302 0.518823 Mn\n0.001055 0.492552 0.999005 Mn\n0.002073 0.507946 0.491893 Mn\n0.487203 0.994903 0.004965 Mn\n0.505341 0.000079 0.493809 Mn\n0.506449 0.509903 0.992465 Mn\n0.500644 0.502579 0.503023 Mn\n0.939551 0.936216 0.773960 O\n0.003524 0.524937 0.241188 O\n0.009078 0.530454 0.748578 O\n0.530851 0.018476 0.243496 O\n0.518378 0.985851 0.753635 O\n0.499096 0.525272 0.747024 O\n0.228031 0.962448 0.060769 O\n0.249544 0.996951 0.510418 O\n0.256705 0.514467 0.011932 O\n0.259886 0.501834 0.479096 O\n0.757942 0.993909 0.473387 O\n0.751564 0.519345 0.019575 O\n0.744361 0.507897 0.488159 O\n0.981381 0.232050 0.022691 O\n0.994276 0.249108 0.512136 O\n0.005733 0.761059 0.458851 O\n0.505368 0.255038 0.995133 O\n0.505231 0.258386 0.499374 O\n0.524053 0.749066 0.046518 O\n0.498424 0.744921 0.469493 O\n",
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"elements": [
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],
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"density": 4.277683078800705,
"density_atomic": 0.07584501668037202,
"volume": 474.6521469131203,
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"formula_full": "Sr3 Ca5 Mn8 O20",
"formula_reduced": "Sr3Ca5Mn8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -276.30997434,
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"updated_at": "2021-11-28T01:36:18.781000Z",
"spacegroup": 1
},
{
"id": "mp-568386",
"created_at": "2022-09-04T14:43:22.118930Z",
"structure_string": "Ag40 Te16 Br12\n1.0\n7.826930 -7.990400 0.000000\n7.826930 7.990400 0.000000\n0.000000 0.000000 13.915231\nAg Te Br\n40 16 12\ndirect\n0.881893 0.934111 0.216439 Ag\n0.152170 0.647345 0.358573 Ag\n0.825022 0.365058 0.098130 Ag\n0.174978 0.634942 0.598130 Ag\n0.313500 0.401874 0.340273 Ag\n0.886100 0.357865 0.359748 Ag\n0.352655 0.847830 0.358573 Ag\n0.604556 0.147741 0.631883 Ag\n0.642135 0.113900 0.359748 Ag\n0.852259 0.395444 0.631883 Ag\n0.357625 0.400616 0.124919 Ag\n0.625839 0.374161 0.737974 Ag\n0.598126 0.686500 0.340273 Ag\n0.798104 0.988392 0.552873 Ag\n0.634942 0.174978 0.098130 Ag\n0.025780 0.163587 0.908094 Ag\n0.400616 0.357625 0.624919 Ag\n0.988392 0.798104 0.052873 Ag\n0.357865 0.886100 0.859748 Ag\n0.599384 0.642375 0.124919 Ag\n0.647345 0.152170 0.858573 Ag\n0.147741 0.604556 0.131883 Ag\n0.163587 0.025780 0.408094 Ag\n0.836413 0.974220 0.908094 Ag\n0.934111 0.881893 0.716439 Ag\n0.365058 0.825022 0.598130 Ag\n0.401874 0.313500 0.840273 Ag\n0.201896 0.011608 0.052873 Ag\n0.974220 0.836413 0.408094 Ag\n0.065889 0.118107 0.216439 Ag\n0.146042 0.853958 0.219881 Ag\n0.113900 0.642135 0.859748 Ag\n0.118107 0.065889 0.716439 Ag\n0.395444 0.852259 0.131883 Ag\n0.642375 0.599384 0.624919 Ag\n0.011608 0.201896 0.552873 Ag\n0.374161 0.625839 0.237974 Ag\n0.853958 0.146042 0.719881 Ag\n0.847830 0.352655 0.858573 Ag\n0.686500 0.598126 0.840273 Ag\n0.630626 0.369374 0.538025 Te\n0.891066 0.108934 0.392197 Te\n0.369374 0.630626 0.038025 Te\n0.291849 0.524504 0.751732 Te\n0.049404 0.308592 0.739839 Te\n0.308592 0.049404 0.239839 Te\n0.691408 0.950596 0.739839 Te\n0.524504 0.291849 0.251732 Te\n0.119050 0.880950 0.572704 Te\n0.619112 0.380888 0.938775 Te\n0.950596 0.691408 0.239839 Te\n0.108934 0.891066 0.892197 Te\n0.880950 0.119050 0.072704 Te\n0.708151 0.475496 0.251732 Te\n0.475496 0.708151 0.751732 Te\n0.380888 0.619112 0.438775 Te\n0.505581 0.005141 0.991201 Br\n0.102793 0.362899 0.238343 Br\n0.251478 0.252536 0.990612 Br\n0.005141 0.505581 0.491201 Br\n0.637101 0.897207 0.238343 Br\n0.748522 0.747464 0.490612 Br\n0.747464 0.748522 0.990612 Br\n0.362899 0.102793 0.738343 Br\n0.252536 0.251478 0.490612 Br\n0.494419 0.994859 0.491201 Br\n0.897207 0.637101 0.738343 Br\n0.994859 0.494419 0.991201 Br\n",
"nsites": 68,
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],
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"density": 6.979004698072393,
"density_atomic": 0.039068660954011014,
"volume": 1740.52548358504,
"volume_molar": 15.414249203700265,
"formula_full": "Ag40 Te16 Br12",
"formula_reduced": "Ag10Te4Br3",
"formula_anonymous": "A3B4C10",
"energy": -208.42958106,
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"spacegroup": 36
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{
"id": "mp-1200720",
"created_at": "2022-09-04T14:43:22.122007Z",
"structure_string": "Cs8 In8 Se16\n1.0\n5.963822 5.964778 0.000000\n-5.963822 5.964778 0.000000\n0.000000 2.978058 17.020923\nCs In Se\n8 8 16\ndirect\n0.650695 0.276176 0.395605 Cs\n0.723824 0.349305 0.104395 Cs\n0.349305 0.723824 0.604395 Cs\n0.276176 0.650695 0.895605 Cs\n0.277169 0.152007 0.891689 Cs\n0.847993 0.722831 0.608311 Cs\n0.722831 0.847993 0.108311 Cs\n0.152007 0.277169 0.391689 Cs\n0.584961 0.208688 0.666415 In\n0.791312 0.415039 0.833585 In\n0.415039 0.791312 0.333585 In\n0.208688 0.584961 0.166415 In\n0.081915 0.208253 0.666917 In\n0.791747 0.918085 0.833083 In\n0.918085 0.791747 0.333083 In\n0.208253 0.081915 0.166917 In\n0.551463 0.448537 0.750000 Se\n0.448537 0.551463 0.250000 Se\n0.551348 0.926793 0.749997 Se\n0.073207 0.448652 0.750003 Se\n0.448652 0.073207 0.250003 Se\n0.926793 0.551348 0.249997 Se\n0.073593 0.926407 0.750000 Se\n0.926407 0.073593 0.250000 Se\n0.356531 0.232308 0.573447 Se\n0.767692 0.643469 0.926553 Se\n0.643469 0.767692 0.426553 Se\n0.232308 0.356531 0.073447 Se\n0.857335 0.232049 0.572340 Se\n0.767951 0.142665 0.927660 Se\n0.142665 0.767951 0.427660 Se\n0.232049 0.857335 0.072340 Se\n",
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"formula_full": "Cs8 In8 Se16",
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"spacegroup": 15
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{
"id": "mp-28916",
"created_at": "2022-09-04T14:43:22.140829Z",
"structure_string": "Mn6 As4\n1.0\n1.740658 6.433653 0.000000\n-1.740658 6.433653 0.000000\n0.000000 5.789887 6.496553\nMn As\n6 4\ndirect\n0.304272 0.304272 0.326206 Mn\n0.695728 0.695728 0.673794 Mn\n0.392788 0.392788 0.909540 Mn\n0.607212 0.607212 0.090460 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.060047 0.060047 0.655051 As\n0.939953 0.939953 0.344949 As\n0.249539 0.249539 0.820804 As\n0.750461 0.750461 0.179196 As\n",
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{
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"structure_string": "Ca2 B4 Rh4\n1.0\n0.000000 4.651179 5.319116\n2.969856 0.000000 5.319116\n2.969856 4.651179 0.000000\nCa B Rh\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.824304 0.175696 0.824304 B\n0.074304 0.425696 0.074304 B\n0.175696 0.824304 0.175696 B\n0.425696 0.074304 0.425696 B\n0.130156 0.130156 0.869844 Rh\n0.380156 0.380156 0.119844 Rh\n0.119844 0.119844 0.380156 Rh\n0.869844 0.869844 0.130156 Rh\n",
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{
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"structure_string": "H48 C8 N24 Cl8\n1.0\n8.150100 0.000000 0.000000\n0.000000 8.516570 0.000000\n0.000000 0.000000 13.522362\nH C N Cl\n48 8 24 8\ndirect\n0.087552 0.833916 0.217006 H\n0.912448 0.333916 0.282994 H\n0.412448 0.166084 0.717006 H\n0.587552 0.666084 0.782994 H\n0.912448 0.166084 0.782994 H\n0.087552 0.666084 0.717006 H\n0.587552 0.833916 0.282994 H\n0.412448 0.333916 0.217006 H\n0.971781 0.695916 0.288949 H\n0.028219 0.195916 0.211051 H\n0.528219 0.304084 0.788949 H\n0.471781 0.804084 0.711051 H\n0.028219 0.304084 0.711051 H\n0.971781 0.804084 0.788949 H\n0.471781 0.695916 0.211051 H\n0.528219 0.195916 0.288949 H\n0.978327 0.697279 0.455055 H\n0.021673 0.197279 0.044945 H\n0.521673 0.302721 0.955055 H\n0.478327 0.802721 0.544945 H\n0.021673 0.302721 0.544945 H\n0.978327 0.802721 0.955055 H\n0.478327 0.697279 0.044945 H\n0.521673 0.197279 0.455055 H\n0.108027 0.831027 0.518039 H\n0.891973 0.331027 0.981961 H\n0.391973 0.168973 0.018039 H\n0.608027 0.668973 0.481961 H\n0.891973 0.168973 0.481961 H\n0.108027 0.668973 0.018039 H\n0.608027 0.831027 0.981961 H\n0.391973 0.331027 0.518039 H\n0.253408 0.018196 0.431062 H\n0.746592 0.518196 0.068938 H\n0.246592 0.981804 0.931062 H\n0.753408 0.481804 0.568938 H\n0.746592 0.981804 0.568938 H\n0.253408 0.481804 0.931062 H\n0.753408 0.018196 0.068938 H\n0.246592 0.518196 0.431062 H\n0.252881 0.013963 0.301132 H\n0.747119 0.513963 0.198868 H\n0.247119 0.986037 0.801132 H\n0.752881 0.486037 0.698868 H\n0.747119 0.986037 0.698868 H\n0.252881 0.486037 0.801132 H\n0.752881 0.013963 0.198868 H\n0.247119 0.513963 0.301132 H\n0.105592 0.851320 0.367926 C\n0.894408 0.351320 0.132074 C\n0.394408 0.148680 0.867926 C\n0.605592 0.648680 0.632074 C\n0.894408 0.148680 0.632074 C\n0.105592 0.648680 0.867926 C\n0.605592 0.851320 0.132074 C\n0.394408 0.351320 0.367926 C\n0.055578 0.784920 0.283583 N\n0.944422 0.284920 0.216417 N\n0.444422 0.215080 0.783583 N\n0.555578 0.715080 0.716417 N\n0.944422 0.215080 0.716417 N\n0.055578 0.715080 0.783583 N\n0.555578 0.784920 0.216417 N\n0.444422 0.284920 0.283583 N\n0.058769 0.789843 0.454028 N\n0.941231 0.289843 0.045972 N\n0.441231 0.210157 0.954028 N\n0.558769 0.710157 0.545972 N\n0.941231 0.210157 0.545972 N\n0.058769 0.710157 0.954028 N\n0.558769 0.789843 0.045972 N\n0.441231 0.289843 0.454028 N\n0.202793 0.978715 0.366383 N\n0.797207 0.478715 0.133617 N\n0.297207 0.021285 0.866383 N\n0.702793 0.521285 0.633617 N\n0.797207 0.021285 0.633617 N\n0.202793 0.521285 0.866383 N\n0.702793 0.978715 0.133617 N\n0.297207 0.478715 0.366383 N\n0.306466 0.511834 0.112548 Cl\n0.693534 0.011834 0.387452 Cl\n0.193534 0.488166 0.612548 Cl\n0.806466 0.988166 0.887452 Cl\n0.693534 0.488166 0.887452 Cl\n0.306466 0.988166 0.612548 Cl\n0.806466 0.511834 0.387452 Cl\n0.193534 0.011834 0.112548 Cl\n",
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}