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{
"id": "mp-1200927",
"created_at": "2022-09-04T14:42:15.265905Z",
"structure_string": "Be4 H24 N8 F8\n1.0\n5.009170 0.000000 -0.206736\n0.000000 7.147968 0.000000\n-0.073029 0.000000 10.411323\nBe H N F\n4 24 8 8\ndirect\n0.364401 0.363245 0.315401 Be\n0.635599 0.863245 0.184599 Be\n0.635599 0.636755 0.684599 Be\n0.364401 0.136755 0.815401 Be\n0.259275 0.163185 0.487707 H\n0.740725 0.663185 0.012293 H\n0.740725 0.836815 0.512293 H\n0.259275 0.336815 0.987707 H\n0.022692 0.159740 0.371930 H\n0.977308 0.659740 0.128070 H\n0.977308 0.840260 0.628070 H\n0.022692 0.340260 0.871930 H\n0.308155 0.048898 0.352518 H\n0.691845 0.548898 0.147482 H\n0.691845 0.951102 0.647482 H\n0.308155 0.451102 0.852518 H\n0.291890 0.679904 0.330800 H\n0.708110 0.179904 0.169200 H\n0.708110 0.320096 0.669200 H\n0.291890 0.820096 0.830800 H\n0.015835 0.564802 0.362019 H\n0.984165 0.064802 0.137981 H\n0.984165 0.435198 0.637981 H\n0.015835 0.935198 0.862019 H\n0.260793 0.585896 0.473860 H\n0.739207 0.085896 0.026140 H\n0.739207 0.414104 0.526140 H\n0.260793 0.914104 0.973860 H\n0.225068 0.167854 0.389250 N\n0.774932 0.667854 0.110750 N\n0.774932 0.832146 0.610750 N\n0.225068 0.332146 0.889250 N\n0.219295 0.564780 0.376779 N\n0.780705 0.064780 0.123221 N\n0.780705 0.435220 0.623221 N\n0.219295 0.935220 0.876779 N\n0.669365 0.366995 0.351608 F\n0.330635 0.866995 0.148392 F\n0.330635 0.633005 0.648392 F\n0.669365 0.133005 0.851608 F\n0.307441 0.354089 0.168833 F\n0.692559 0.854089 0.331167 F\n0.692559 0.645911 0.831167 F\n0.307441 0.145911 0.668833 F\n",
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"formula_full": "Be4 H24 N8 F8",
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{
"id": "mp-861554",
"created_at": "2022-09-04T14:42:15.266445Z",
"structure_string": "Li20 Mn4 Si8 O32\n1.0\n-0.101477 -0.000042 6.349596\n0.000087 15.224959 -0.000098\n-7.267586 -0.000042 0.114927\nLi Mn Si O\n20 4 8 32\ndirect\n0.750004 0.347235 0.000016 Li\n0.750002 0.597169 0.500005 Li\n0.750001 0.847238 0.000004 Li\n0.750001 0.097182 0.499993 Li\n0.250006 0.164183 0.000012 Li\n0.250000 0.414244 0.500002 Li\n0.249999 0.664178 0.000002 Li\n0.250004 0.914243 0.500001 Li\n0.250003 0.341951 0.000007 Li\n0.250003 0.591916 0.500005 Li\n0.250003 0.841949 0.000005 Li\n0.249996 0.091921 0.500001 Li\n0.492279 0.245392 0.314682 Li\n0.492280 0.495396 0.814720 Li\n0.492260 0.745398 0.314708 Li\n0.492265 0.995399 0.814723 Li\n0.007749 0.245402 0.685293 Li\n0.007724 0.495396 0.185288 Li\n0.007741 0.745397 0.685303 Li\n0.007737 0.995402 0.185290 Li\n0.749991 0.659981 0.000011 Mn\n0.750014 0.909918 0.500006 Mn\n0.750020 0.159973 0.999875 Mn\n0.750004 0.409879 0.500011 Mn\n0.009898 0.246385 0.327001 Si\n0.009888 0.496392 0.827048 Si\n0.009908 0.746387 0.327038 Si\n0.009886 0.996387 0.827042 Si\n0.490065 0.246385 0.672962 Si\n0.490115 0.496390 0.172953 Si\n0.490090 0.746387 0.672969 Si\n0.490126 0.996394 0.172961 Si\n0.801332 0.248513 0.189922 O\n0.801295 0.498476 0.689995 O\n0.801359 0.748533 0.189913 O\n0.801292 0.998495 0.690035 O\n0.698638 0.248530 0.810049 O\n0.698712 0.498475 0.310008 O\n0.698646 0.748531 0.810091 O\n0.698728 0.998493 0.309997 O\n0.223904 0.251973 0.200985 O\n0.223891 0.501973 0.700995 O\n0.223903 0.751975 0.200990 O\n0.223884 0.001970 0.700990 O\n0.276086 0.251975 0.799019 O\n0.276113 0.501972 0.299003 O\n0.276098 0.751976 0.799013 O\n0.276119 0.001972 0.299012 O\n0.509438 0.086329 0.031964 O\n0.509393 0.336291 0.531958 O\n0.509437 0.586329 0.031964 O\n0.509409 0.836302 0.531959 O\n0.990582 0.086316 0.968045 O\n0.990599 0.336292 0.468034 O\n0.990559 0.586329 0.968039 O\n0.990596 0.836302 0.468044 O\n0.501774 0.414780 0.030187 O\n0.501786 0.664786 0.530207 O\n0.501740 0.914764 0.030246 O\n0.501747 0.164765 0.530258 O\n0.998236 0.414776 0.969803 O\n0.998214 0.664786 0.469795 O\n0.998245 0.914770 0.969779 O\n0.998185 0.164789 0.469762 O\n",
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"elements": [
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"formula_full": "Li20 Mn4 Si8 O32",
"formula_reduced": "Li5Mn(SiO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -445.30522202,
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"spacegroup": 5
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{
"id": "mp-1186412",
"created_at": "2022-09-04T14:42:15.267238Z",
"structure_string": "Pa1 Tc2 Ge1\n1.0\n0.000000 3.267442 3.267442\n3.267442 0.000000 3.267442\n3.267442 3.267442 0.000000\nPa Tc Ge\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Pa\n0.000000 0.000000 0.000000 Tc\n0.499999 0.499999 0.499999 Tc\n0.250000 0.250000 0.250000 Ge\n",
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"formula_full": "Pa1 Tc2 Ge1",
"formula_reduced": "PaTc2Ge",
"formula_anonymous": "ABC2",
"energy": -35.89422136,
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"updated_at": "2021-11-28T01:35:42.051000Z",
"spacegroup": 225
},
{
"id": "mp-1223817",
"created_at": "2022-09-04T14:42:15.268907Z",
"structure_string": "K4 Mo1 W1 O8\n1.0\n3.118160 6.286369 0.000000\n-3.118160 6.286369 0.000000\n0.000000 3.340214 6.939482\nK Mo W O\n4 1 1 8\ndirect\n0.844742 0.844742 0.747000 K\n0.155414 0.155414 0.253824 K\n0.508685 0.508685 0.767058 K\n0.491207 0.491207 0.232526 K\n0.823943 0.823943 0.230607 Mo\n0.175997 0.175997 0.769062 W\n0.904449 0.384062 0.917529 O\n0.384062 0.904449 0.917529 O\n0.092985 0.617852 0.083754 O\n0.617852 0.092985 0.083754 O\n0.333726 0.333726 0.610264 O\n0.668074 0.668074 0.388771 O\n0.085928 0.085928 0.636697 O\n0.912935 0.912935 0.361626 O\n",
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"elements": [
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"density": 3.4435194411580827,
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"formula_full": "K4 Mo1 W1 O8",
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"formula_anonymous": "ABC4D8",
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{
"id": "mp-1075911",
"created_at": "2022-09-04T14:42:16.452534Z",
"structure_string": "Rb1 Nb1 O3\n1.0\n4.098856 0.000000 0.000000\n0.000000 4.098856 0.000000\n0.000000 0.000000 4.098856\nRb Nb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Rb1 Nb1 O3",
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{
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"created_at": "2022-09-04T14:42:15.274705Z",
"structure_string": "Sn4 P8 Cl40 O8\n1.0\n8.291071 0.000000 0.000000\n0.000000 14.955239 0.000000\n0.000000 0.000000 15.065080\nSn P Cl O\n4 8 40 8\ndirect\n0.500000 0.254468 0.657269 Sn\n0.500000 0.745532 0.342731 Sn\n0.000000 0.754468 0.842731 Sn\n0.000000 0.245532 0.157269 Sn\n0.500000 0.413948 0.843660 P\n0.000000 0.607447 0.641224 P\n0.000000 0.086052 0.343660 P\n0.500000 0.107447 0.858776 P\n0.000000 0.913948 0.656340 P\n0.500000 0.892553 0.141224 P\n0.500000 0.586052 0.156340 P\n0.000000 0.392553 0.358776 P\n0.691445 0.624259 0.086367 Cl\n0.000000 0.046785 0.651715 Cl\n0.282544 0.760573 0.815615 Cl\n0.000000 0.953215 0.348285 Cl\n0.500000 0.109592 0.589175 Cl\n0.282544 0.239427 0.184385 Cl\n0.500000 0.890408 0.410825 Cl\n0.690705 0.971818 0.156160 Cl\n0.690705 0.028182 0.843840 Cl\n0.309295 0.971818 0.156160 Cl\n0.217456 0.739427 0.315615 Cl\n0.000000 0.609592 0.910825 Cl\n0.308555 0.624259 0.086367 Cl\n0.000000 0.851998 0.967889 Cl\n0.782544 0.260573 0.684385 Cl\n0.808555 0.124259 0.413633 Cl\n0.500000 0.856479 0.014311 Cl\n0.808555 0.875741 0.586367 Cl\n0.500000 0.546785 0.848285 Cl\n0.717456 0.760573 0.815615 Cl\n0.000000 0.390408 0.089175 Cl\n0.500000 0.143521 0.985689 Cl\n0.217456 0.260573 0.684385 Cl\n0.190705 0.528182 0.656160 Cl\n0.000000 0.356479 0.485689 Cl\n0.500000 0.351998 0.532111 Cl\n0.691445 0.375741 0.913633 Cl\n0.500000 0.648002 0.467889 Cl\n0.191445 0.124259 0.413633 Cl\n0.782544 0.739427 0.315615 Cl\n0.308555 0.375741 0.913633 Cl\n0.000000 0.148002 0.032111 Cl\n0.809295 0.528182 0.656160 Cl\n0.309295 0.028182 0.843840 Cl\n0.191445 0.875741 0.586367 Cl\n0.190705 0.471818 0.343840 Cl\n0.809295 0.471818 0.343840 Cl\n0.000000 0.643521 0.514311 Cl\n0.500000 0.453215 0.151715 Cl\n0.717456 0.239427 0.184385 Cl\n0.000000 0.882058 0.750021 O\n0.000000 0.686911 0.700344 O\n0.000000 0.117942 0.249979 O\n0.500000 0.813089 0.200344 O\n0.000000 0.313089 0.299656 O\n0.500000 0.617942 0.250021 O\n0.500000 0.186911 0.799656 O\n0.500000 0.382058 0.749979 O\n",
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"formula_full": "Sn4 P8 Cl40 O8",
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{
"id": "mp-1096157",
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"structure_string": "Mn1 Tl1 Rh2\n1.0\n-4.808120 5.706955 7.923737\n4.808120 -5.706955 7.923737\n4.808120 5.706955 -7.923737\nMn Tl Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tl\n0.000000 0.218478 0.218478 Rh\n0.000000 0.781522 0.781522 Rh\n",
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{
"id": "mp-1194561",
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"structure_string": "Na4 Sc4 Se8 O24\n1.0\n5.571989 0.000000 0.000000\n0.000000 8.291117 0.000000\n0.000000 0.000000 13.030456\nNa Sc Se O\n4 4 8 24\ndirect\n0.250000 0.011675 0.887653 Na\n0.250000 0.488325 0.387653 Na\n0.750000 0.988325 0.112347 Na\n0.750000 0.511675 0.612347 Na\n0.250000 0.200011 0.599980 Sc\n0.250000 0.299989 0.099980 Sc\n0.750000 0.799989 0.400020 Sc\n0.750000 0.700011 0.900020 Sc\n0.250000 0.781933 0.569643 Se\n0.250000 0.718067 0.069643 Se\n0.750000 0.218067 0.430357 Se\n0.750000 0.281933 0.930357 Se\n0.250000 0.495612 0.792428 Se\n0.250000 0.004388 0.292428 Se\n0.750000 0.504388 0.207572 Se\n0.750000 0.995612 0.707572 Se\n0.250000 0.977569 0.526790 O\n0.250000 0.522431 0.026790 O\n0.750000 0.022431 0.473210 O\n0.750000 0.477569 0.973210 O\n0.250000 0.436336 0.665515 O\n0.250000 0.063664 0.165515 O\n0.750000 0.563664 0.334485 O\n0.750000 0.936336 0.834485 O\n0.488753 0.699512 0.502737 O\n0.011247 0.800488 0.002737 O\n0.988753 0.300488 0.497263 O\n0.511247 0.199512 0.997263 O\n0.511247 0.300488 0.497263 O\n0.988753 0.199512 0.997263 O\n0.011247 0.699512 0.502737 O\n0.488753 0.800488 0.002737 O\n0.507464 0.124927 0.710376 O\n0.992536 0.375073 0.210376 O\n0.007464 0.875073 0.289624 O\n0.492536 0.624927 0.789624 O\n0.492536 0.875073 0.289624 O\n0.007464 0.624927 0.789624 O\n0.992536 0.124927 0.710376 O\n0.507464 0.375073 0.210376 O\n",
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{
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{
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"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.523518 0.000000 0.000000\n0.000000 6.160583 0.000000\n0.000000 0.565328 12.458561\nHg C Se N\n2 4 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.231404 0.554049 0.624119 C\n0.768596 0.445951 0.375881 C\n0.268596 0.554049 0.124119 C\n0.731404 0.445951 0.875881 C\n0.666489 0.157221 0.852897 Se\n0.833511 0.157221 0.352897 Se\n0.333511 0.842779 0.147103 Se\n0.166489 0.842779 0.647103 Se\n0.766734 0.632873 0.885624 N\n0.233266 0.367127 0.114376 N\n0.733266 0.632873 0.385624 N\n0.266734 0.367127 0.614376 N\n",
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{
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"structure_string": "H12 C4 Br4 Cl4 F4\n1.0\n7.037229 0.000000 0.000000\n0.000000 7.334654 0.000000\n0.000000 0.000000 10.067553\nH C Br Cl F\n12 4 4 4 4\ndirect\n0.007361 0.750000 0.261015 H\n0.492639 0.750000 0.761015 H\n0.992639 0.250000 0.738985 H\n0.507361 0.250000 0.238985 H\n0.121949 0.626678 0.127445 H\n0.378051 0.873322 0.627445 H\n0.878051 0.126678 0.872555 H\n0.621949 0.373322 0.372555 H\n0.878051 0.373322 0.872555 H\n0.621949 0.126678 0.372555 H\n0.121949 0.873322 0.127445 H\n0.378051 0.626678 0.627445 H\n0.122846 0.750000 0.188567 C\n0.377154 0.750000 0.688567 C\n0.877154 0.250000 0.811433 C\n0.622846 0.250000 0.311433 C\n0.584053 0.750000 0.096416 Br\n0.915947 0.750000 0.596416 Br\n0.415947 0.250000 0.903584 Br\n0.084053 0.250000 0.403584 Br\n0.340344 0.750000 0.281941 Cl\n0.159656 0.750000 0.781941 Cl\n0.659656 0.250000 0.718059 Cl\n0.840344 0.250000 0.218059 Cl\n0.763317 0.750000 0.955920 F\n0.736683 0.750000 0.455920 F\n0.236683 0.250000 0.044080 F\n0.263317 0.250000 0.544080 F\n",
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}