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{
"id": "jvasp-16889",
"created_at": "2022-09-04T14:38:12.644126Z",
"updated_at": "2022-09-04T14:38:12.644155Z",
"structure_string": "Pr1 B2 Pt2 C1\n1.0\n3.678072 0.000000 -1.235381\n-0.414936 3.654592 -1.235381\n-0.014011 -0.015693 6.051296\nPr B Pt C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.636932 0.636933 0.273867 B\n0.363066 0.363067 0.726134 B\n0.249999 0.750000 0.500000 Pt\n0.750000 0.250000 0.500000 Pt\n0.499999 0.500000 -0.000000 C\n",
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{
"id": "jvasp-116801",
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"updated_at": "2022-09-04T14:38:45.726267Z",
"structure_string": "Pr4 B4 Mo2 O18\n1.0\n5.163476 -0.017445 1.264555\n1.636573 6.606216 1.868033\n-0.005225 -0.017722 10.608445\nPr B Mo O\n4 4 2 18\ndirect\n0.844844 0.794832 0.952547 Pr\n0.370184 0.079547 0.685312 Pr\n0.629817 0.920453 0.314688 Pr\n0.155157 0.205168 0.047453 Pr\n0.739245 0.249084 0.843099 B\n0.457549 0.589469 0.862286 B\n0.542452 0.410531 0.137714 B\n0.260756 0.750916 0.156900 B\n0.966560 0.291067 0.418692 Mo\n0.033441 0.708933 0.581307 Mo\n0.310000 0.185080 0.442448 O\n0.475549 0.782688 0.855718 O\n0.691732 0.458332 0.813330 O\n0.145751 0.443870 0.622778 O\n0.546495 0.144710 0.859760 O\n0.009024 0.863505 0.134800 O\n0.690001 0.814920 0.557552 O\n0.230460 0.791693 0.428904 O\n0.767071 0.475308 0.076940 O\n0.990977 0.136495 0.865199 O\n0.232930 0.524692 0.923059 O\n0.453506 0.855290 0.140240 O\n0.769541 0.208307 0.571095 O\n0.524452 0.217312 0.144282 O\n0.079487 0.828355 0.701112 O\n0.920514 0.171645 0.298887 O\n0.854250 0.556130 0.377221 O\n0.308269 0.541669 0.186669 O\n",
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"formula_full": "Pr4 B4 Mo2 O18",
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{
"id": "jvasp-25884",
"created_at": "2022-09-04T14:38:32.443931Z",
"updated_at": "2022-09-04T14:38:32.443966Z",
"structure_string": "Pr2 B4 Cl2 O8\n1.0\n-4.239129 -0.006920 0.002675\n2.024346 6.273332 -0.007224\n-0.135883 -1.121464 -8.007072\nPr B Cl O\n2 4 2 8\ndirect\n0.787324 0.029841 0.777761 Pr\n0.212675 0.970159 0.222237 Pr\n0.168262 0.650101 0.852867 B\n0.564571 0.435464 0.805006 B\n0.435427 0.564536 0.194993 B\n0.831737 0.349899 0.147131 B\n0.144095 0.795602 0.541170 Cl\n0.855904 0.204398 0.458829 Cl\n0.633889 0.766522 0.210649 O\n0.097041 0.537381 0.176319 O\n0.837303 0.152986 0.079086 O\n0.366110 0.233478 0.789350 O\n0.902958 0.462620 0.823679 O\n0.162695 0.847014 0.920913 O\n0.481310 0.626103 0.816914 O\n0.518689 0.373897 0.183085 O\n",
"nsites": 16,
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"elements": [
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"density": 4.087572924335524,
"density_atomic": 0.07516884047746378,
"volume": 212.85415470519237,
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"formula_full": "Pr2 B4 Cl2 O8",
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"spacegroup": 2
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{
"id": "jvasp-35454",
"created_at": "2022-09-04T14:37:31.500607Z",
"updated_at": "2022-09-04T14:37:31.500632Z",
"structure_string": "Pr2 Al1 N1 O3\n1.0\n3.752320 0.000000 -0.000000\n0.000000 3.752320 -0.000000\n-1.876160 -1.876160 6.342210\nPr Al N O\n2 1 1 3\ndirect\n0.520227 0.520227 0.040455 Pr\n0.808495 0.808495 0.616988 Pr\n0.157833 0.157833 0.315665 Al\n0.997624 0.997624 0.995249 N\n0.169812 0.669812 0.339623 O\n0.669812 0.169812 0.339623 O\n0.328898 0.328898 0.657796 O\n",
"nsites": 7,
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"volume": 89.29771671531111,
"volume_molar": 7.682334565802976,
"formula_full": "Pr2 Al1 N1 O3",
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"spacegroup": 107
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{
"id": "jvasp-63804",
"created_at": "2022-09-04T14:35:48.954931Z",
"updated_at": "2022-09-04T14:35:48.954957Z",
"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.720697 3.660493 -0.007885\n-4.720697 3.660493 -0.007885\n0.000000 2.608644 10.905806\nPr Al B O\n2 6 8 24\ndirect\n0.962379 0.037619 0.750001 Pr\n0.037619 0.962379 0.250001 Pr\n0.693752 0.195096 0.028547 Al\n0.804902 0.306247 0.471454 Al\n0.589590 0.410409 0.250001 Al\n0.195096 0.693751 0.528547 Al\n0.306247 0.804902 0.971454 Al\n0.410408 0.589589 0.750001 Al\n0.122562 0.491714 0.222107 B\n0.508285 0.877437 0.277894 B\n0.877436 0.508284 0.777894 B\n0.491714 0.122562 0.722108 B\n0.776904 0.718988 0.006039 B\n0.281010 0.223095 0.493962 B\n0.223094 0.281010 0.993962 B\n0.718988 0.776903 0.506040 B\n0.492970 0.696628 0.574466 O\n0.897895 0.422801 0.294531 O\n0.577197 0.102104 0.205470 O\n0.102103 0.577197 0.705471 O\n0.002841 0.804531 0.939722 O\n0.997157 0.195468 0.060279 O\n0.804531 0.002841 0.439722 O\n0.303370 0.507027 0.925536 O\n0.195467 0.997157 0.560280 O\n0.422801 0.897894 0.794531 O\n0.507028 0.303371 0.425536 O\n0.182576 0.693729 0.136797 O\n0.693729 0.182576 0.636798 O\n0.817422 0.306269 0.863204 O\n0.306270 0.817422 0.363204 O\n0.631965 0.869687 0.996104 O\n0.130311 0.368033 0.503897 O\n0.869687 0.631965 0.496104 O\n0.271291 0.355525 0.242824 O\n0.644474 0.728708 0.257177 O\n0.728707 0.644473 0.757177 O\n0.355525 0.271291 0.742824 O\n0.696628 0.492971 0.074466 O\n0.368034 0.130311 0.003897 O\n",
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"density": 4.025526984696188,
"density_atomic": 0.10607250077604648,
"volume": 377.1005652487915,
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"formula_full": "Pr2 Al6 B8 O24",
"formula_reduced": "PrAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 15
},
{
"id": "jvasp-42053",
"created_at": "2022-09-04T14:37:45.658735Z",
"updated_at": "2022-09-04T14:37:45.658755Z",
"structure_string": "Pr6 Ag2 Ge2 S14\n1.0\n0.000000 10.376437 0.000116\n5.856562 0.000000 0.000000\n0.000000 -5.188279 -8.986472\nPr Ag Ge S\n6 2 2 14\ndirect\n0.874032 0.742638 0.233213 Pr\n0.125967 0.242639 0.766786 Pr\n0.359177 0.742635 0.125968 Pr\n0.766793 0.742645 0.640829 Pr\n0.233207 0.242645 0.359170 Pr\n0.640823 0.242635 0.874031 Pr\n0.000004 0.702587 -0.000001 Ag\n-0.000004 0.202587 0.000001 Ag\n0.666665 0.325108 0.333336 Ge\n0.333335 0.825108 0.666664 Ge\n0.825468 0.227456 0.730839 S\n0.269172 0.227457 0.094630 S\n0.094632 0.727447 0.825465 S\n0.905368 0.227447 0.174535 S\n0.479427 0.980950 0.585906 S\n0.106481 0.980950 0.520570 S\n0.333337 0.448183 0.666664 S\n0.520573 0.480951 0.414093 S\n0.414084 0.980944 0.893509 S\n0.585916 0.480944 0.106491 S\n0.174532 0.727455 0.269160 S\n0.666663 0.948183 0.333335 S\n0.893518 0.480950 0.479429 S\n0.730828 0.727457 0.905370 S\n",
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"elements": [
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],
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"volume": 546.1065950545349,
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"formula_full": "Pr6 Ag2 Ge2 S14",
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"spacegroup": 173
},
{
"id": "jvasp-117339",
"created_at": "2022-09-04T14:38:26.361585Z",
"updated_at": "2022-09-04T14:38:26.361610Z",
"structure_string": "Pb4 Se2 N4 O18\n1.0\n5.550806 -0.000000 0.000000\n0.000000 7.300724 0.000000\n-0.000000 -0.000000 10.121949\nPb Se N O\n4 2 4 18\ndirect\n0.500000 0.895402 0.160284 Pb\n-0.000000 0.395402 0.839716 Pb\n0.500000 0.097911 0.528710 Pb\n-0.000000 0.597911 0.471290 Pb\n0.500000 0.639964 0.682186 Se\n-0.000000 0.139965 0.317814 Se\n0.500000 0.496899 0.271076 N\n0.000000 -0.003101 0.728925 N\n0.500000 0.262251 -0.003919 N\n-0.000000 0.762251 0.003919 N\n0.698995 0.204757 0.043323 O\n0.801302 0.078732 0.754260 O\n0.198698 0.078732 0.754260 O\n-0.000000 0.839004 0.680210 O\n0.500000 0.339004 0.319790 O\n0.801006 0.704757 0.956677 O\n0.198995 0.704757 0.956677 O\n0.301005 0.204757 0.043323 O\n0.739393 0.489987 0.650084 O\n0.500000 0.374903 0.900737 O\n0.760608 0.989986 0.349917 O\n0.239393 0.989986 0.349917 O\n0.301302 0.578732 0.245740 O\n0.260608 0.489987 0.650084 O\n-0.000000 0.260760 0.464612 O\n0.500000 0.760760 0.535388 O\n-0.000000 0.874903 0.099263 O\n0.698699 0.578732 0.245740 O\n",
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"elements": [
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"formula_full": "Pb4 Se2 N4 O18",
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"spacegroup": 31
},
{
"id": "jvasp-25656",
"created_at": "2022-09-04T14:38:13.710428Z",
"updated_at": "2022-09-04T14:38:13.710451Z",
"structure_string": "Pb4 S2 O8 F4\n1.0\n4.452692 0.000000 0.000000\n-2.226347 6.854102 -2.177564\n-0.000000 -0.059901 8.663834\nPb S O F\n4 2 8 4\ndirect\n0.639989 0.308981 0.075897 Pb\n0.360010 0.691019 0.924103 Pb\n0.331008 0.691019 0.424103 Pb\n0.668991 0.308981 0.575897 Pb\n0.043940 0.000000 0.250000 S\n0.956060 0.000000 0.750000 S\n0.245234 0.007859 0.391799 O\n0.237374 0.992141 0.108201 O\n0.948863 0.179799 0.289987 O\n0.769063 0.820201 0.210013 O\n0.762625 0.007859 0.891798 O\n0.754765 0.992141 0.608201 O\n0.230936 0.179799 0.789987 O\n0.051136 0.820201 0.710013 O\n0.217124 0.492315 0.121338 F\n0.782875 0.507685 0.878662 F\n0.275190 0.492315 0.621338 F\n0.724809 0.507685 0.378662 F\n",
"nsites": 18,
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"density": 6.9039120034924535,
"density_atomic": 0.06822509828076086,
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"volume_molar": 8.826870040139195,
"formula_full": "Pb4 S2 O8 F4",
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{
"id": "jvasp-109105",
"created_at": "2022-09-04T14:37:59.526633Z",
"updated_at": "2022-09-04T14:37:59.526655Z",
"structure_string": "Pb4 I2 O2 F2\n1.0\n7.395029 0.029253 0.000000\n-5.011032 5.438462 0.000000\n0.000000 -0.000000 5.975863\nPb I O F\n4 2 2 2\ndirect\n0.406594 0.593406 0.220583 Pb\n0.593406 0.406593 0.779416 Pb\n0.093406 0.906593 0.220583 Pb\n0.906594 0.093406 0.779416 Pb\n0.750000 0.249999 0.244651 I\n0.250000 0.750000 0.755348 I\n0.250000 0.250000 -0.000000 O\n0.750000 0.749999 -0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.749999 0.500000 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.041457520123075055,
"volume": 241.2107615292225,
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"formula_full": "Pb4 I2 O2 F2",
"formula_reduced": "Pb2IOF",
"formula_anonymous": "ABCD2",
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"spacegroup": 67
},
{
"id": "jvasp-33862",
"created_at": "2022-09-04T14:37:07.115540Z",
"updated_at": "2022-09-04T14:37:07.115560Z",
"structure_string": "Pb6 I4 Cl8 O12\n1.0\n7.695913 3.715018 -0.044238\n-7.695913 3.715018 0.044238\n-5.541388 0.000000 10.586575\nPb I Cl O\n6 4 8 12\ndirect\n0.822440 0.822439 0.750001 Pb\n0.177564 0.177563 0.250000 Pb\n0.947550 0.341441 0.827865 Pb\n0.341441 0.947551 0.672134 Pb\n0.052449 0.658559 0.172136 Pb\n0.658558 0.052450 0.327865 Pb\n0.341930 0.234414 0.971278 I\n0.234414 0.341930 0.528723 I\n0.658071 0.765585 0.028722 I\n0.765586 0.658071 0.471277 I\n0.840153 0.254007 0.102058 Cl\n0.254006 0.840154 0.397942 Cl\n0.159847 0.745994 0.897942 Cl\n0.745994 0.159847 0.602056 Cl\n0.670247 0.426556 0.271265 Cl\n0.573445 0.329752 0.771265 Cl\n0.329752 0.573445 0.728736 Cl\n0.426556 0.670248 0.228735 Cl\n0.282226 0.365175 0.022580 O\n0.080184 0.090600 0.879092 O\n0.090600 0.080184 0.620907 O\n0.919816 0.909400 0.120907 O\n0.909399 0.919817 0.379093 O\n0.661173 0.961407 0.881525 O\n0.961405 0.661175 0.618474 O\n0.338825 0.038595 0.118474 O\n0.038594 0.338826 0.381525 O\n0.717774 0.634827 0.977420 O\n0.634827 0.717776 0.522580 O\n0.365174 0.282227 0.477420 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-I-O-Pb",
"density": 6.125777239797166,
"density_atomic": 0.049707669144658635,
"volume": 603.528600640967,
"volume_molar": 12.115113952485764,
"formula_full": "Pb6 I4 Cl8 O12",
"formula_reduced": "Pb3I2(Cl2O3)2",
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{
"id": "jvasp-12493",
"created_at": "2022-09-04T14:38:03.233246Z",
"updated_at": "2022-09-04T14:38:03.233261Z",
"structure_string": "Pb4 Cl2 O2 F2\n1.0\n5.261376 -0.000000 -2.399962\n0.000000 5.796715 -0.000000\n-0.015164 0.000000 6.933930\nPb Cl O F\n4 2 2 2\ndirect\n0.895888 0.221195 0.291774 Pb\n0.104114 0.778804 0.708227 Pb\n0.604114 0.221195 0.708227 Pb\n0.395888 0.778804 0.291773 Pb\n0.750001 0.779527 0.000000 Cl\n0.250000 0.220473 0.000000 Cl\n0.750001 0.000000 0.500001 O\n0.250001 0.000000 0.500000 O\n0.250001 0.500000 0.500000 F\n0.750001 0.500000 0.500001 F\n",
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"elements": [
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"density": 7.621841672431311,
"density_atomic": 0.047333945942483656,
"volume": 211.26487134943667,
"volume_molar": 12.722667929095985,
"formula_full": "Pb4 Cl2 O2 F2",
"formula_reduced": "Pb2ClOF",
"formula_anonymous": "ABCD2",
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{
"id": "jvasp-12320",
"created_at": "2022-09-04T14:38:11.699157Z",
"updated_at": "2022-09-04T14:38:11.699175Z",
"structure_string": "Pb2 C4 S4 N4\n1.0\n5.900983 0.035330 0.170745\n2.217556 5.468574 0.170745\n-0.040796 -0.027657 8.137770\nPb C S N\n2 4 4 4\ndirect\n0.903147 0.096852 0.249999 Pb\n0.096853 0.903146 0.749999 Pb\n0.752885 0.487702 0.601822 C\n0.247115 0.512296 0.398176 C\n0.487703 0.752885 0.101822 C\n0.512296 0.247114 0.898176 C\n0.645908 0.767685 0.665705 S\n0.767686 0.645907 0.165705 S\n0.232314 0.354091 0.834293 S\n0.354092 0.232314 0.334293 S\n0.281780 0.834825 0.056186 N\n0.718220 0.165174 0.943813 N\n0.834825 0.281779 0.556186 N\n0.165175 0.718220 0.443813 N\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Pb2 C4 S4 N4",
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"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.310088188571429,
"spacegroup": 15
}
]
}