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{
"id": "jvasp-106661",
"created_at": "2022-09-04T14:38:45.807236Z",
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"structure_string": "Nd2 P2 Os4 C2\n1.0\n5.894141 -0.005473 0.000000\n-4.569614 3.722842 0.000000\n-0.000000 -0.000000 7.156184\nNd P Os C\n2 2 4 2\ndirect\n0.545653 0.454348 0.250000 Nd\n0.454348 0.545652 0.750000 Nd\n0.270206 0.729794 0.250000 P\n0.729794 0.270206 0.750000 P\n0.832787 0.167214 0.053125 Os\n0.167214 0.832786 0.946875 Os\n0.167214 0.832786 0.553124 Os\n0.832787 0.167214 0.446875 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Mg1 Fe1 C2 O6\n1.0\n4.284175 0.009836 -1.906831\n-1.721798 3.917362 1.916804\n-0.035573 0.008109 5.685068\nMg Fe C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.499999 0.500001 Fe\n0.250924 0.749073 0.752806 C\n0.749078 0.250928 0.247193 C\n0.245211 0.022969 0.752823 O\n0.530509 0.754784 0.752824 O\n0.977084 0.469459 0.752829 O\n0.469492 0.245218 0.247175 O\n0.022918 0.530542 0.247171 O\n0.754789 0.977031 0.247177 O\n",
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"spacegroup": 148
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{
"id": "jvasp-119502",
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"updated_at": "2022-09-04T14:38:50.850724Z",
"structure_string": "Dy4 Mn2 Sb2 O14\n1.0\n6.371322 -0.034455 -3.494182\n-2.051542 5.855534 -3.782609\n-0.016659 0.034455 7.266551\nDy Mn Sb O\n4 2 2 14\ndirect\n0.000000 0.500000 -0.000000 Dy\n-0.000000 -0.000000 0.500000 Dy\n-0.000000 0.499999 0.499999 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.590508 0.917084 0.255737 O\n0.161346 0.334770 0.244263 O\n0.580682 0.330682 0.250000 O\n0.167540 0.917539 0.249999 O\n0.409492 0.665229 0.326576 O\n0.838654 0.082916 0.173425 O\n0.832460 0.082460 0.750000 O\n0.838653 0.665229 0.755737 O\n0.419318 0.669317 0.749999 O\n0.161346 0.917083 0.826575 O\n0.126163 0.376162 0.749999 O\n0.873837 0.623837 0.250000 O\n0.409492 0.082915 0.744262 O\n0.590507 0.334770 0.673424 O\n",
"nsites": 22,
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"elements": [
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"volume": 271.31749816083686,
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{
"id": "jvasp-116676",
"created_at": "2022-09-04T14:38:50.864813Z",
"updated_at": "2022-09-04T14:38:50.864839Z",
"structure_string": "Mn2 Cr3 Ga1 S8\n1.0\n6.205985 0.006784 3.602238\n2.077397 5.847967 3.602238\n0.009598 0.006784 7.175672\nMn Cr Ga S\n2 3 1 8\ndirect\n0.374968 0.374967 0.374968 Mn\n0.625033 0.625032 0.625033 Mn\n0.500000 -0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.240000 0.240000 0.240000 S\n0.779271 0.243546 0.243548 S\n0.243547 0.243546 0.779271 S\n0.243547 0.779271 0.243547 S\n0.760000 0.759999 0.760000 S\n0.220730 0.756453 0.756453 S\n0.756453 0.756453 0.220730 S\n0.756453 0.220728 0.756453 S\n",
"nsites": 14,
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"elements": [
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"formula_full": "Mn2 Cr3 Ga1 S8",
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"spacegroup": 166
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{
"id": "jvasp-119094",
"created_at": "2022-09-04T14:38:50.905588Z",
"updated_at": "2022-09-04T14:38:50.905613Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n6.703271 0.000000 0.000000\n-3.351635 5.805203 0.000000\n-0.000000 -0.000000 9.993029\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666666 0.333333 -0.000000 Mn\n0.666666 0.333333 0.500000 Mn\n0.053950 0.436623 0.750000 P\n0.053950 0.617328 0.250000 P\n0.563376 0.617328 0.750000 P\n0.563376 0.946049 0.250000 P\n0.382671 0.436623 0.250000 P\n0.382671 0.946049 0.750000 P\n0.398092 0.066989 0.878920 O\n0.292054 0.861275 0.250000 O\n0.138724 0.707944 0.750000 O\n0.569219 0.707944 0.250000 O\n0.138724 0.430780 0.250000 O\n0.668897 0.601908 0.878920 O\n0.668897 0.601908 0.621080 O\n0.668897 0.066989 0.378920 O\n0.933011 0.331103 0.621080 O\n0.398092 0.066989 0.621080 O\n0.398091 0.331103 0.378920 O\n0.668897 0.066989 0.121080 O\n0.569219 0.861275 0.750000 O\n0.933010 0.601908 0.378920 O\n0.398091 0.331103 0.121080 O\n0.933010 0.601908 0.121080 O\n0.933011 0.331103 0.878920 O\n0.292055 0.430780 0.750000 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0720040119248063,
"volume": 388.86722074931555,
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"formula_full": "K2 Mn2 P6 O18",
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"formula_anonymous": "ABC3D9",
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"spacegroup": 188
},
{
"id": "jvasp-119174",
"created_at": "2022-09-04T14:38:44.543023Z",
"updated_at": "2022-09-04T14:38:44.543057Z",
"structure_string": "La3 Y1 Sc4 O12\n1.0\n8.068653 -0.000000 0.000000\n0.000000 5.625440 0.015429\n-0.000000 -0.009880 5.807063\nLa Y Sc O\n3 1 4 12\ndirect\n-0.000000 0.990193 0.048873 La\n0.500000 0.489470 0.455979 La\n0.500000 0.014026 0.948943 La\n-0.000000 0.519041 0.559993 Y\n0.246735 0.498786 0.002485 Sc\n0.754447 0.002268 0.500036 Sc\n0.753264 0.498786 0.002485 Sc\n0.245552 0.002268 0.500036 Sc\n0.814477 0.692240 0.307853 O\n0.191876 0.793268 0.792981 O\n0.185523 0.692240 0.307853 O\n0.808123 0.793268 0.792981 O\n0.696006 0.297203 0.704227 O\n-0.000000 0.130129 0.465106 O\n0.500000 0.903168 0.529183 O\n0.500000 0.598995 0.037145 O\n0.700757 0.194196 0.197084 O\n-0.000000 0.399057 0.945440 O\n0.299243 0.194196 0.197084 O\n0.303994 0.297203 0.704227 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "La-O-Sc-Y",
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"density_atomic": 0.07587765418111658,
"volume": 263.5822129168739,
"volume_molar": 7.936645940088526,
"formula_full": "La3 Y1 Sc4 O12",
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},
{
"id": "jvasp-112119",
"created_at": "2022-09-04T14:38:44.540783Z",
"updated_at": "2022-09-04T14:38:44.540806Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.006098 0.071004 0.098143\n0.895957 4.091261 -0.005047\n-0.291601 -0.036606 17.388322\nCd H C O\n1 20 12 4\ndirect\n0.183181 0.060792 0.854035 Cd\n0.622433 0.744684 0.515515 H\n0.728414 0.213586 0.589137 H\n0.560580 0.408328 0.049519 H\n0.178208 0.292066 0.164575 H\n0.743561 0.377127 0.192569 H\n0.364816 0.268153 0.303886 H\n0.932942 0.345698 0.333800 H\n0.552763 0.238959 0.444890 H\n0.120375 0.316794 0.474518 H\n0.006040 0.294617 0.027521 H\n0.290870 0.300024 0.616044 H\n0.075357 0.821736 0.092080 H\n0.637767 0.908204 0.118944 H\n0.245630 0.804960 0.233601 H\n0.813225 0.882786 0.263217 H\n0.433015 0.776051 0.374308 H\n0.001145 0.853581 0.404225 H\n0.805679 0.713488 0.658538 H\n0.360263 0.827159 0.680579 H\n0.187827 0.829674 0.543539 H\n0.723838 0.701828 0.964507 C\n0.788829 0.504077 0.037622 C\n0.862812 0.706751 0.106809 C\n0.955281 0.494553 0.178251 C\n0.037634 0.683563 0.248461 C\n0.140706 0.467338 0.318893 C\n0.503376 0.415028 0.601289 C\n0.328361 0.438186 0.459649 C\n0.410765 0.627216 0.529849 C\n0.577473 0.617718 0.670462 C\n0.642621 0.419963 0.743573 C\n0.225261 0.654400 0.389217 C\n0.465075 0.947380 0.963682 O\n0.437375 0.498239 0.800800 O\n0.901434 0.174456 0.744378 O\n0.929184 0.623499 0.907296 O\n",
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"formula_full": "Cd1 H20 C12 O4",
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},
{
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"created_at": "2022-09-04T14:38:50.938987Z",
"updated_at": "2022-09-04T14:38:50.939016Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n6.485285 0.129100 1.095134\n0.353517 6.476930 1.095134\n-0.189773 -0.183314 4.875072\nMg Ti Si O\n2 2 4 12\ndirect\n0.723855 0.276146 0.749999 Mg\n0.276146 0.723855 0.249999 Mg\n0.930123 0.069878 0.249999 Ti\n0.069879 0.930122 0.749999 Ti\n0.402130 0.209954 0.287907 Si\n0.790047 0.597871 0.212091 Si\n0.209954 0.402130 0.787907 Si\n0.597872 0.790047 0.712090 Si\n0.760455 0.966568 0.648059 O\n0.033433 0.239546 0.851939 O\n0.146545 0.623686 0.631320 O\n0.376315 0.853456 0.868677 O\n0.853456 0.376314 0.368677 O\n0.700630 0.582354 0.906892 O\n0.299371 0.417646 0.093105 O\n0.582355 0.700630 0.406893 O\n0.239546 0.033432 0.351939 O\n0.417647 0.299371 0.593105 O\n0.623686 0.146545 0.131321 O\n0.966569 0.760454 0.148059 O\n",
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{
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"created_at": "2022-09-04T14:38:44.527660Z",
"updated_at": "2022-09-04T14:38:44.527684Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.782543 -0.000000 0.000000\n0.000000 5.863287 0.000000\n-0.000000 -0.000000 10.104084\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.989897 0.250000 0.226056 Fe\n0.510102 0.250000 0.726056 Fe\n0.489897 0.750000 0.273944 Fe\n0.010103 0.750000 0.773944 Fe\n0.059501 0.250000 0.906952 Si\n0.440499 0.250000 0.406953 Si\n0.559501 0.750000 0.593047 Si\n0.940498 0.750000 0.093047 Si\n0.216147 0.033589 0.829929 O\n0.216147 0.466411 0.829929 O\n0.283852 0.033589 0.329929 O\n0.283852 0.466411 0.329929 O\n0.278868 0.750000 0.100202 O\n0.810023 0.750000 0.942510 O\n0.189976 0.250000 0.057490 O\n0.778868 0.250000 0.399798 O\n0.783852 0.533590 0.170071 O\n0.783852 0.966411 0.170071 O\n0.716147 0.533590 0.670071 O\n0.716147 0.966411 0.670071 O\n0.221132 0.750000 0.600202 O\n0.310024 0.250000 0.557490 O\n0.721131 0.250000 0.899798 O\n0.689976 0.750000 0.442510 O\n",
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{
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"created_at": "2022-09-04T14:38:44.526703Z",
"updated_at": "2022-09-04T14:38:44.526723Z",
"structure_string": "Nb6 V2 C3 S6\n1.0\n5.703969 -0.004084 0.618592\n-2.958661 4.876638 0.618592\n-0.004375 -0.007766 8.863675\nNb V C S\n6 2 3 6\ndirect\n0.043171 0.710726 0.868838 Nb\n0.710725 0.043172 0.868838 Nb\n0.377696 0.377697 0.866857 Nb\n0.289275 0.956829 0.131162 Nb\n0.956829 0.289275 0.131161 Nb\n0.622304 0.622304 0.133142 Nb\n0.169727 0.830273 0.500000 V\n0.830272 0.169728 0.500000 V\n0.666304 0.333697 -0.000000 C\n0.333697 0.666304 -0.000000 C\n0.000000 0.000000 0.000000 C\n0.772248 0.772248 0.664551 S\n0.227752 0.227752 0.335448 S\n0.879987 0.554591 0.336627 S\n0.554591 0.879987 0.336627 S\n0.120013 0.445409 0.663372 S\n0.445409 0.120013 0.663372 S\n",
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{
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"created_at": "2022-09-04T14:38:42.474001Z",
"updated_at": "2022-09-04T14:38:42.474032Z",
"structure_string": "Rb4 Tl1 Sb1 Cl12\n1.0\n7.207016 -0.000000 0.000000\n0.000000 7.207016 0.000000\n-0.000000 -0.000000 10.003746\nRb Tl Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.773685 Rb\n-0.000000 0.500000 0.226315 Rb\n0.500000 0.000000 0.226315 Rb\n-0.000000 0.500000 0.773685 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.743846 0.743846 -0.000000 Cl\n0.261637 0.261637 0.500000 Cl\n0.500000 0.500000 0.742019 Cl\n0.000000 0.000000 0.264869 Cl\n0.256155 0.743846 -0.000000 Cl\n0.738363 0.738363 0.500000 Cl\n0.256155 0.256155 -0.000000 Cl\n0.261637 0.738363 0.500000 Cl\n0.500000 0.500000 0.257981 Cl\n0.000000 0.000000 0.735131 Cl\n0.738363 0.261637 0.500000 Cl\n0.743846 0.256155 -0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:38:42.435091Z",
"updated_at": "2022-09-04T14:38:42.435116Z",
"structure_string": "Sn1 H10 C6 O6\n1.0\n4.876555 -0.044580 1.051379\n0.176154 5.295751 0.871082\n0.153592 -0.258331 8.275980\nSn H C O\n1 10 6 6\ndirect\n0.603698 0.697685 0.697275 Sn\n0.880299 0.032965 0.043654 H\n0.007345 0.850924 0.202065 H\n0.607942 0.515328 0.170246 H\n0.268076 0.603824 0.269531 H\n0.199007 0.140305 0.401620 H\n0.503040 0.070118 0.252629 H\n0.970963 0.343850 0.196190 H\n0.774135 0.136153 0.658696 H\n0.634376 0.295430 0.890874 H\n0.262169 0.351684 0.032954 H\n0.065325 0.995820 0.093709 C\n0.439179 0.469242 0.279394 C\n0.330268 0.206033 0.279277 C\n0.277607 0.884845 0.960909 C\n0.522656 0.525503 0.432828 C\n0.156448 0.234250 0.146428 C\n0.332285 0.550725 0.566066 O\n0.756294 0.017889 0.579227 O\n0.765965 0.382548 0.796966 O\n0.535530 0.902777 0.947067 O\n0.198152 0.768625 0.853263 O\n0.768735 0.573386 0.435362 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.3036235019483002,
"density_atomic": 0.10748631794041813,
"volume": 213.98072276277406,
"volume_molar": 5.6027044887128765,
"formula_full": "Sn1 H10 C6 O6",
"formula_reduced": "SnH10(CO)6",
"formula_anonymous": "AB6C6D10",
"energy_above_hull": 4.2239966391304336,
"spacegroup": 1
}
]
}