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{
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{
"id": "oqmd-102669",
"created_at": "2022-09-04T15:33:30.369072Z",
"updated_at": "2022-09-04T15:33:30.369099Z",
"structure_string": "Nd12 Si8 S34\n1.0\n8.958597 0.004245 -0.002906\n0.125047 9.978579 0.010346\n0.734424 1.966134 14.108505\nNd S Si\n12 34 8\ndirect\n0.448515 0.738568 0.001334 Nd\n0.084732 0.081027 0.165438 Nd\n0.893897 0.615132 0.184246 Nd\n0.631665 0.935596 0.323364 Nd\n0.331983 0.411136 0.342209 Nd\n0.017369 0.768118 0.460834 Nd\n0.982631 0.231882 0.539166 Nd\n0.668017 0.588864 0.657792 Nd\n0.368335 0.064403 0.676636 Nd\n0.106103 0.384868 0.815754 Nd\n0.915268 0.918972 0.834561 Nd\n0.551485 0.261432 0.998666 Nd\n0.678300 0.518071 0.043845 S\n0.960572 0.850917 0.047724 S\n0.341297 0.000699 0.057237 S\n0.007833 0.372725 0.115112 S\n0.742563 0.116239 0.149067 S\n0.617310 0.786353 0.161809 S\n0.367799 0.281034 0.166793 S\n0.248250 0.614685 0.167948 S\n0.933428 0.857361 0.278127 S\n0.644315 0.468760 0.292571 S\n0.303798 0.911412 0.301231 S\n0.106609 0.201967 0.344762 S\n0.986006 0.508262 0.377074 S\n0.484975 0.154156 0.396373 S\n0.701672 0.693566 0.459033 S\n0.306664 0.634006 0.459996 S\n0.815921 0.020035 0.467411 S\n0.184079 0.979965 0.532588 S\n0.693335 0.365994 0.540004 S\n0.298328 0.306435 0.540966 S\n0.515025 0.845844 0.603628 S\n0.013993 0.491738 0.622927 S\n0.893392 0.798033 0.655237 S\n0.696203 0.088588 0.698769 S\n0.355685 0.531240 0.707430 S\n0.066572 0.142639 0.721873 S\n0.751750 0.385315 0.832051 S\n0.632201 0.718966 0.833207 S\n0.382690 0.213648 0.838190 S\n0.257437 0.883761 0.850934 S\n0.992167 0.627276 0.884888 S\n0.658703 0.999301 0.942764 S\n0.039428 0.149083 0.952275 S\n0.321700 0.481929 0.956154 S\n0.749887 0.940043 0.077317 Si\n0.230818 0.438212 0.098982 Si\n0.275862 0.057880 0.394004 Si\n0.750030 0.499989 0.416110 Si\n0.249970 0.500012 0.583889 Si\n0.724138 0.942119 0.605996 Si\n0.769182 0.561789 0.901018 Si\n0.250112 0.059957 0.922684 Si\n",
"nsites": 54,
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"elements": [
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],
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"density": 4.010686655737324,
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"volume": 1261.047546742927,
"volume_molar": 14.06334413247886,
"formula_full": "Nd12 Si8 S34",
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"formula_anonymous": "A4B6C17",
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"spacegroup": 2
},
{
"id": "oqmd-1036566",
"created_at": "2022-09-04T15:30:22.818469Z",
"updated_at": "2022-09-04T15:30:22.818500Z",
"structure_string": "Sb16 I16 O16\n1.0\n12.617030 0.000000 0.000000\n0.000000 6.476553 0.000000\n0.000000 0.000000 15.418264\nI O Sb\n16 16 16\ndirect\n0.805700 0.083947 0.132405 I\n0.694300 0.583946 0.132405 I\n0.022310 0.478239 0.164589 I\n0.477690 0.978240 0.164589 I\n0.522310 0.478239 0.335411 I\n0.977690 0.978240 0.335411 I\n0.305700 0.083947 0.367595 I\n0.194300 0.583946 0.367595 I\n0.805700 0.416053 0.632404 I\n0.694300 0.916054 0.632404 I\n0.022310 0.021762 0.664589 I\n0.477690 0.521762 0.664589 I\n0.522310 0.021762 0.835411 I\n0.977690 0.521762 0.835411 I\n0.305700 0.416053 0.867596 I\n0.194300 0.916054 0.867596 I\n0.437644 0.427527 0.058551 O\n0.062355 0.927526 0.058551 O\n0.238711 0.132691 0.078724 O\n0.261289 0.632690 0.078724 O\n0.738711 0.132691 0.421276 O\n0.761289 0.632690 0.421276 O\n0.937645 0.427527 0.441450 O\n0.562356 0.927526 0.441450 O\n0.437644 0.072474 0.558551 O\n0.062355 0.572474 0.558551 O\n0.238711 0.367310 0.578725 O\n0.261289 0.867310 0.578725 O\n0.738711 0.367310 0.921276 O\n0.761289 0.867310 0.921276 O\n0.937645 0.072474 0.941449 O\n0.562356 0.572474 0.941449 O\n0.606454 0.308487 0.007740 Sb\n0.893545 0.808486 0.007740 Sb\n0.329567 0.336001 0.147604 Sb\n0.170432 0.836000 0.147604 Sb\n0.829568 0.336001 0.352396 Sb\n0.670433 0.836000 0.352396 Sb\n0.106455 0.308487 0.492260 Sb\n0.393546 0.808486 0.492260 Sb\n0.606454 0.191514 0.507739 Sb\n0.893545 0.691514 0.507739 Sb\n0.329567 0.163998 0.647604 Sb\n0.170432 0.663998 0.647604 Sb\n0.829568 0.163998 0.852396 Sb\n0.670433 0.663998 0.852396 Sb\n0.106455 0.191514 0.992260 Sb\n0.393546 0.691514 0.992260 Sb\n",
"nsites": 48,
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"O",
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],
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"volume": 1259.9013381298062,
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"formula_full": "Sb16 I16 O16",
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},
{
"id": "oqmd-21685",
"created_at": "2022-09-04T15:17:19.763449Z",
"updated_at": "2022-09-04T15:17:19.763475Z",
"structure_string": "Li10 Ca14 Sn22\n1.0\n2.310514 -8.565221 0.000000\n-4.621028 0.000000 0.000000\n0.000000 0.000000 -31.828281\nCa Li Sn\n14 10 22\ndirect\n0.805010 0.902504 0.029331 Ca\n0.214466 0.107233 0.101647 Ca\n0.906748 0.953373 0.183284 Ca\n0.295768 0.147884 0.250000 Ca\n0.906748 0.953373 0.316716 Ca\n0.214466 0.107233 0.398353 Ca\n0.805010 0.902504 0.470669 Ca\n0.194990 0.097495 0.529331 Ca\n0.785534 0.892766 0.601647 Ca\n0.093252 0.046626 0.683284 Ca\n0.704232 0.852115 0.750000 Ca\n0.093252 0.046626 0.816716 Ca\n0.785534 0.892766 0.898353 Ca\n0.194990 0.097495 0.970669 Ca\n0.412321 0.706160 0.029459 Li\n0.582928 0.791463 0.116211 Li\n0.681332 0.340666 0.250000 Li\n0.582928 0.791463 0.383789 Li\n0.412321 0.706160 0.470541 Li\n0.587679 0.293839 0.529459 Li\n0.417073 0.208536 0.616211 Li\n0.318668 0.659333 0.750000 Li\n0.417073 0.208536 0.883789 Li\n0.587679 0.293839 0.970541 Li\n0.087312 0.543655 0.039207 Sn\n0.556970 0.278485 0.060915 Sn\n0.852180 0.426090 0.108137 Sn\n0.213710 0.606854 0.174832 Sn\n0.536389 0.768194 0.205212 Sn\n0.015517 0.507758 0.250000 Sn\n0.536389 0.768194 0.294788 Sn\n0.213710 0.606854 0.325168 Sn\n0.852180 0.426090 0.391863 Sn\n0.556970 0.278485 0.439085 Sn\n0.087312 0.543655 0.460793 Sn\n0.912687 0.456344 0.539207 Sn\n0.443030 0.721514 0.560915 Sn\n0.147820 0.573909 0.608137 Sn\n0.786290 0.393145 0.674832 Sn\n0.463611 0.231805 0.705212 Sn\n0.984482 0.492241 0.750000 Sn\n0.463611 0.231805 0.794788 Sn\n0.786290 0.393145 0.825168 Sn\n0.147820 0.573909 0.891863 Sn\n0.443030 0.721514 0.939085 Sn\n0.912687 0.456344 0.960793 Sn\n",
"nsites": 46,
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"elements": [
"Ca",
"Li",
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],
"chemical_system": "Ca-Li-Sn",
"density": 4.273543154661799,
"density_atomic": 0.03651467797292244,
"volume": 1259.7673744818844,
"volume_molar": 16.49238359562074,
"formula_full": "Li10 Ca14 Sn22",
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"formula_anonymous": "A5B7C11",
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"spacegroup": 63
},
{
"id": "oqmd-1101055",
"created_at": "2022-09-04T15:34:11.395541Z",
"updated_at": "2022-09-04T15:34:11.395581Z",
"structure_string": "Nd16 Si16 H16 O64\n1.0\n7.867294 0.000000 0.000000\n0.000000 9.035135 0.000000\n0.000000 0.000000 17.717547\nH Nd O Si\n16 16 64 16\ndirect\n0.942630 0.135009 0.002945 H\n0.557370 0.635008 0.002945 H\n0.801137 0.408903 0.217566 H\n0.698863 0.908902 0.217566 H\n0.301138 0.408903 0.282435 H\n0.198864 0.908902 0.282435 H\n0.442631 0.135009 0.497055 H\n0.057369 0.635008 0.497055 H\n0.942630 0.364992 0.502945 H\n0.557370 0.864992 0.502945 H\n0.801137 0.091098 0.717565 H\n0.698863 0.591098 0.717565 H\n0.301138 0.091098 0.782434 H\n0.198864 0.591098 0.782434 H\n0.442631 0.364992 0.997055 H\n0.057369 0.864992 0.997055 H\n0.634930 0.184876 0.117216 Nd\n0.865069 0.684875 0.117216 Nd\n0.126178 0.325428 0.125013 Nd\n0.373824 0.825428 0.125013 Nd\n0.626177 0.325428 0.374987 Nd\n0.873823 0.825428 0.374987 Nd\n0.134931 0.184876 0.382784 Nd\n0.365070 0.684875 0.382784 Nd\n0.634930 0.315124 0.617216 Nd\n0.865069 0.815125 0.617216 Nd\n0.126178 0.174572 0.625013 Nd\n0.373824 0.674572 0.625013 Nd\n0.626177 0.174572 0.874987 Nd\n0.873823 0.674572 0.874987 Nd\n0.134931 0.315124 0.882784 Nd\n0.365070 0.815125 0.882784 Nd\n0.280320 0.392459 0.001042 O\n0.219682 0.892459 0.001042 O\n0.076807 0.169993 0.006845 O\n0.423193 0.669993 0.006845 O\n0.848426 0.389796 0.074084 O\n0.651573 0.889796 0.074084 O\n0.350741 0.099171 0.084887 O\n0.149260 0.599170 0.084887 O\n0.412901 0.373595 0.151068 O\n0.087099 0.873595 0.151068 O\n0.920904 0.134518 0.167081 O\n0.579097 0.634517 0.167081 O\n0.553737 0.002598 0.209522 O\n0.946263 0.502598 0.209522 O\n0.682699 0.358367 0.225436 O\n0.817301 0.858366 0.225436 O\n0.182698 0.358367 0.274564 O\n0.317301 0.858366 0.274564 O\n0.053736 0.002598 0.290478 O\n0.446263 0.502598 0.290478 O\n0.420903 0.134518 0.332920 O\n0.079096 0.634517 0.332920 O\n0.912901 0.373595 0.348933 O\n0.587100 0.873595 0.348933 O\n0.850740 0.099171 0.415113 O\n0.649260 0.599170 0.415113 O\n0.348426 0.389796 0.425916 O\n0.151573 0.889796 0.425916 O\n0.576807 0.169993 0.493156 O\n0.923193 0.669993 0.493156 O\n0.780320 0.392459 0.498958 O\n0.719681 0.892459 0.498958 O\n0.280320 0.107540 0.501041 O\n0.219682 0.607540 0.501041 O\n0.076807 0.330007 0.506844 O\n0.423193 0.830006 0.506844 O\n0.848426 0.110203 0.574083 O\n0.651573 0.610203 0.574083 O\n0.350741 0.400830 0.584887 O\n0.149260 0.900830 0.584887 O\n0.412901 0.126405 0.651068 O\n0.087099 0.626406 0.651068 O\n0.920904 0.365482 0.667080 O\n0.579097 0.865482 0.667080 O\n0.553737 0.497403 0.709522 O\n0.946263 0.997402 0.709522 O\n0.682699 0.141634 0.725436 O\n0.817301 0.641634 0.725436 O\n0.182698 0.141634 0.774564 O\n0.317301 0.641634 0.774564 O\n0.053736 0.497403 0.790478 O\n0.446263 0.997402 0.790478 O\n0.420903 0.365482 0.832919 O\n0.079096 0.865482 0.832919 O\n0.912901 0.126405 0.848932 O\n0.587100 0.626406 0.848932 O\n0.850740 0.400830 0.915113 O\n0.649260 0.900830 0.915113 O\n0.348426 0.110203 0.925917 O\n0.151573 0.610203 0.925917 O\n0.576807 0.330007 0.993156 O\n0.923193 0.830006 0.993156 O\n0.780320 0.107540 0.998958 O\n0.719681 0.607540 0.998958 O\n0.253956 0.070717 0.004964 Si\n0.246044 0.570718 0.004964 Si\n0.524091 0.479579 0.205532 Si\n0.975909 0.979578 0.205532 Si\n0.024091 0.479579 0.294469 Si\n0.475908 0.979578 0.294469 Si\n0.753956 0.070717 0.495036 Si\n0.746043 0.570718 0.495036 Si\n0.253956 0.429282 0.504964 Si\n0.246044 0.929282 0.504964 Si\n0.524091 0.020421 0.705532 Si\n0.975909 0.520422 0.705532 Si\n0.024091 0.020421 0.794468 Si\n0.475908 0.520422 0.794468 Si\n0.753956 0.429282 0.995036 Si\n0.746043 0.929282 0.995036 Si\n",
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"volume": 1259.399798698049,
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"formula_full": "Nd16 Si16 H16 O64",
"formula_reduced": "NdSiHO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "oqmd-1453029",
"created_at": "2022-09-04T15:51:01.403844Z",
"updated_at": "2022-09-04T15:51:01.403875Z",
"structure_string": "Cs8 Ge8 Te12\n1.0\n14.551748 0.000000 0.000000\n0.000000 8.091429 0.000000\n0.000000 0.000000 10.694779\nCs Ge Te\n8 8 12\ndirect\n0.135610 0.750000 0.039981 Cs\n0.557909 0.250000 0.155209 Cs\n0.057909 0.250000 0.344791 Cs\n0.635610 0.750000 0.460019 Cs\n0.364390 0.250000 0.539981 Cs\n0.942091 0.750000 0.655209 Cs\n0.442091 0.750000 0.844791 Cs\n0.864390 0.250000 0.960019 Cs\n0.305252 0.250000 0.029347 Ge\n0.407628 0.750000 0.240279 Ge\n0.907628 0.750000 0.259721 Ge\n0.805252 0.250000 0.470653 Ge\n0.194748 0.750000 0.529347 Ge\n0.092372 0.250000 0.740279 Ge\n0.592372 0.250000 0.759721 Ge\n0.694748 0.750000 0.970653 Ge\n0.880548 0.750000 0.008458 Te\n0.298294 0.028718 0.227792 Te\n0.298294 0.471282 0.227792 Te\n0.798294 0.028718 0.272208 Te\n0.798294 0.471282 0.272208 Te\n0.380548 0.750000 0.491542 Te\n0.619452 0.250000 0.508458 Te\n0.201706 0.528718 0.727792 Te\n0.201706 0.971282 0.727792 Te\n0.701706 0.528718 0.772208 Te\n0.701706 0.971282 0.772208 Te\n0.119452 0.250000 0.991542 Te\n",
"nsites": 28,
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"elements": [
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"Ge",
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],
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"volume": 1259.2507190173003,
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"formula_full": "Cs8 Ge8 Te12",
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"spacegroup": 62
},
{
"id": "oqmd-24629",
"created_at": "2022-09-04T15:17:57.066720Z",
"updated_at": "2022-09-04T15:17:57.066744Z",
"structure_string": "In14 Te20\n1.0\n-7.542596 4.354719 6.389442\n0.000000 8.709440 -6.389442\n-7.542596 -4.354719 -6.389442\nIn Te\n14 20\ndirect\n0.854520 0.425848 0.119484 In\n0.574152 0.119484 0.145480 In\n0.670355 0.751658 0.172966 In\n0.329645 0.827035 0.248342 In\n0.248342 0.172965 0.329645 In\n0.880516 0.145480 0.425848 In\n0.573067 0.426933 0.426933 In\n0.426933 0.573067 0.573067 In\n0.145480 0.880517 0.574152 In\n0.172966 0.248342 0.670355 In\n0.827035 0.329645 0.751658 In\n0.751658 0.670355 0.827035 In\n0.119483 0.574152 0.854521 In\n0.425848 0.854521 0.880517 In\n0.839026 0.839026 0.000000 Te\n0.433464 0.665522 0.071176 Te\n0.100764 0.500000 0.100764 Te\n0.160974 0.000000 0.160974 Te\n0.836530 0.163470 0.163471 Te\n0.435960 0.327624 0.219586 Te\n0.780414 0.564039 0.327624 Te\n0.566535 0.928823 0.334477 Te\n0.071176 0.334477 0.433464 Te\n0.219586 0.672376 0.435960 Te\n0.899235 0.899235 0.500000 Te\n0.672376 0.219586 0.564039 Te\n0.334477 0.071177 0.566535 Te\n0.928824 0.566536 0.665523 Te\n0.564039 0.780414 0.672376 Te\n0.327624 0.435961 0.780414 Te\n0.163471 0.836530 0.836530 Te\n0.000000 0.160974 0.839026 Te\n0.500000 0.100765 0.899235 Te\n0.665523 0.433464 0.928824 Te\n",
"nsites": 34,
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"elements": [
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],
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"volume": 1259.2014982227108,
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"formula_full": "In14 Te20",
"formula_reduced": "In7Te10",
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"spacegroup": 155
},
{
"id": "oqmd-4870",
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