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{
"id": "jvasp-40417",
"created_at": "2022-09-04T14:37:50.006120Z",
"updated_at": "2022-09-04T14:37:50.006140Z",
"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n0.000000 9.877131 0.000053\n6.175422 0.000000 0.000000\n0.000000 -4.938435 -8.553943\nPr Mn Al S\n6 2 2 14\ndirect\n0.840201 0.774339 0.215116 Pr\n0.159798 0.274339 0.784884 Pr\n0.374911 0.774334 0.159797 Pr\n0.784887 0.774334 0.625091 Pr\n0.215112 0.274334 0.374909 Pr\n0.625088 0.274335 0.840203 Pr\n0.000000 0.942270 0.000000 Mn\n-0.000000 0.442270 -0.000000 Mn\n0.666668 0.349044 0.333335 Al\n0.333332 0.849044 0.666665 Al\n0.909269 0.488334 0.474367 S\n0.525633 0.488340 0.434898 S\n0.434897 0.988333 0.909265 S\n0.565103 0.488333 0.090735 S\n0.783297 0.687954 0.906254 S\n0.122952 0.687953 0.216701 S\n0.333335 0.489812 0.666662 S\n0.216702 0.187954 0.093746 S\n0.093749 0.687952 0.877047 S\n0.906251 0.187952 0.122953 S\n0.090730 0.988334 0.525633 S\n0.666664 0.989812 0.333338 S\n0.877048 0.187953 0.783299 S\n0.474367 0.988340 0.565102 S\n",
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{
"id": "jvasp-26408",
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"structure_string": "Sr2 Bi2 I2 O4\n1.0\n0.000000 5.925234 0.000001\n5.817488 0.000000 0.000000\n0.000000 -2.962543 -6.769170\nSr Bi I O\n2 2 2 4\ndirect\n0.594047 0.750000 0.188095 Sr\n0.405953 0.250000 0.811905 Sr\n0.924552 0.750000 0.849105 Bi\n0.075448 0.250000 0.150895 Bi\n0.255031 0.750000 0.510062 I\n0.744969 0.250000 0.489938 I\n0.233281 0.499999 0.000001 O\n0.233281 0.000001 0.000001 O\n0.766719 -0.000001 -0.000001 O\n0.766719 0.500001 -0.000001 O\n",
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"volume": 233.33312166009694,
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"formula_full": "Sr2 Bi2 I2 O4",
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"spacegroup": 63
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{
"id": "jvasp-26358",
"created_at": "2022-09-04T14:37:40.738467Z",
"updated_at": "2022-09-04T14:37:40.738478Z",
"structure_string": "Ho1 Bi2 Cl1 O4\n1.0\n3.881436 0.000000 0.000000\n0.000000 3.881436 0.000000\n0.000000 0.000000 8.955496\nHo Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500001 0.500001 0.720063 Bi\n0.500001 0.500001 0.279938 Bi\n0.000000 0.000000 0.500000 Cl\n0.500001 0.000000 0.847238 O\n0.500001 0.000000 0.152763 O\n0.000000 0.500001 0.152763 O\n0.000000 0.500001 0.847238 O\n",
"nsites": 8,
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{
"id": "jvasp-23306",
"created_at": "2022-09-04T14:37:50.019922Z",
"updated_at": "2022-09-04T14:37:50.019940Z",
"structure_string": "Sr6 Sc2 Ni2 O12\n1.0\n6.651092 -0.001916 -0.372556\n-0.393901 6.639418 -0.372556\n-0.001806 -0.001916 6.661518\nSr Sc Ni O\n6 2 2 12\ndirect\n0.878369 0.249999 0.621629 Sr\n0.621629 0.878370 0.250000 Sr\n0.249998 0.621629 0.878371 Sr\n0.750000 0.378371 0.121629 Sr\n0.378369 0.121628 0.750000 Sr\n0.121630 0.750000 0.378371 Sr\n0.250001 0.250000 0.250000 Sc\n0.749999 0.750000 0.749999 Sc\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.093681 0.288082 0.965867 O\n0.788083 0.593681 0.465867 O\n0.534132 0.211917 0.406316 O\n0.406317 0.534132 0.211917 O\n0.211917 0.406317 0.534133 O\n0.711917 0.034131 0.906317 O\n0.906317 0.711916 0.034131 O\n0.034132 0.906318 0.711917 O\n0.465866 0.788083 0.593682 O\n0.593682 0.465866 0.788083 O\n0.965867 0.093682 0.288083 O\n0.288083 0.965867 0.093681 O\n",
"nsites": 22,
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{
"id": "jvasp-29495",
"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
"nsites": 22,
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"elements": [
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"As",
"S",
"Cl"
],
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"volume": 501.9596672389305,
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"formula_full": "Cu4 As8 S6 Cl4",
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},
{
"id": "jvasp-26460",
"created_at": "2022-09-04T14:37:54.458638Z",
"updated_at": "2022-09-04T14:37:54.458666Z",
"structure_string": "Na4 Al4 B4 O14\n1.0\n2.431246 -4.211043 0.000000\n2.431246 4.211043 0.000000\n0.000000 -0.000000 15.269559\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.363534 Al\n0.666668 0.333334 0.863534 Al\n0.333334 0.666668 0.136466 Al\n0.666668 0.333334 0.636466 Al\n0.666668 0.333334 0.398683 B\n0.333334 0.666668 0.898683 B\n0.666668 0.333334 0.101317 B\n0.333334 0.666668 0.601318 B\n0.040204 0.647065 0.898465 O\n0.606862 0.647065 0.601535 O\n0.393139 0.040204 0.101535 O\n0.647065 0.040204 0.398465 O\n0.352936 0.393140 0.898465 O\n0.606862 0.959798 0.898465 O\n0.959797 0.352937 0.101535 O\n0.040204 0.393139 0.601535 O\n0.352937 0.959797 0.601535 O\n0.959798 0.606862 0.398465 O\n0.393140 0.352936 0.398465 O\n0.666668 0.333334 0.750000 O\n0.647065 0.606862 0.101535 O\n0.333334 0.666668 0.250000 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Na4 Al4 B4 O14",
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"spacegroup": 163
},
{
"id": "jvasp-24321",
"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
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"volume": 327.14716007197984,
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-25722",
"created_at": "2022-09-04T14:37:50.084379Z",
"updated_at": "2022-09-04T14:37:50.084390Z",
"structure_string": "K4 Sn2 Au4 S8\n1.0\n7.265704 -0.074557 -0.017080\n3.024454 7.640471 -0.002826\n1.199169 2.596330 8.764951\nK Sn Au S\n4 2 4 8\ndirect\n0.777077 0.819395 0.424252 K\n0.222922 0.180605 0.575748 K\n0.027101 0.258747 0.080365 K\n0.972898 0.741252 0.919634 K\n0.627088 0.274162 0.807594 Sn\n0.372911 0.725837 0.192406 Sn\n0.742272 0.330678 0.420582 Au\n0.473248 0.276161 0.173248 Au\n0.526752 0.723839 0.826751 Au\n0.257727 0.669322 0.579417 Au\n0.232415 0.916873 0.366418 S\n0.728571 0.587667 0.220270 S\n0.767585 0.083126 0.633582 S\n0.283374 0.928686 0.934079 S\n0.213172 0.494658 0.254014 S\n0.271429 0.412333 0.779730 S\n0.716625 0.071314 0.065921 S\n0.786828 0.505342 0.745985 S\n",
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"elements": [
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"density_atomic": 0.03683809496152702,
"volume": 488.6246158711205,
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{
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"created_at": "2022-09-04T14:37:50.218487Z",
"updated_at": "2022-09-04T14:37:50.218505Z",
"structure_string": "Sr3 B3 P3 O15\n1.0\n3.441639 -5.961093 0.000000\n3.441639 5.961093 -0.000000\n0.000000 0.000000 6.857818\nSr B P O\n3 3 3 15\ndirect\n0.000000 0.605448 0.166667 Sr\n0.605448 0.000000 0.833333 Sr\n0.394552 0.394552 0.500000 Sr\n0.900748 0.900748 0.500000 B\n0.000000 0.099252 0.166667 B\n0.099252 0.000000 0.833333 B\n0.000000 0.593479 0.666667 P\n0.593479 0.000000 0.333333 P\n0.406521 0.406521 0.000000 P\n0.588239 0.450970 0.146481 O\n0.187867 0.338540 0.127597 O\n0.661460 0.849327 0.460930 O\n0.150673 0.812133 0.794264 O\n0.849327 0.661460 0.539070 O\n0.812133 0.150673 0.205737 O\n0.044044 0.000000 0.333333 O\n0.137269 0.549030 0.520185 O\n0.411762 0.862731 0.186852 O\n0.450970 0.588239 0.853519 O\n0.549030 0.137269 0.479815 O\n0.955956 0.955956 0.000000 O\n0.000000 0.044044 0.666667 O\n0.338540 0.187867 0.872403 O\n0.862731 0.411762 0.813148 O\n",
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],
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"density": 3.707178700820063,
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"formula_full": "Sr3 B3 P3 O15",
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{
"id": "jvasp-26343",
"created_at": "2022-09-04T14:37:41.749651Z",
"updated_at": "2022-09-04T14:37:41.749677Z",
"structure_string": "Y2 C1 N2 O2\n1.0\n1.856934 -3.216306 -0.000000\n1.856934 3.216306 0.000000\n-0.000000 -0.000000 8.224487\nY C N O\n2 1 2 2\ndirect\n0.666666 0.333332 0.677693 Y\n0.333332 0.666666 0.322308 Y\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.149992 N\n0.000000 0.000000 0.850009 N\n0.666666 0.333332 0.396797 O\n0.333332 0.666666 0.603204 O\n",
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"elements": [
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"volume": 98.24097028534288,
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"formula_full": "Y2 C1 N2 O2",
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"spacegroup": 164
},
{
"id": "jvasp-23235",
"created_at": "2022-09-04T14:37:50.087905Z",
"updated_at": "2022-09-04T14:37:50.087937Z",
"structure_string": "Ba5 Nd8 Mn4 O21\n1.0\n5.572026 0.000000 1.624234\n2.786012 9.945663 0.812117\n0.002711 0.000000 10.360387\nBa Nd Mn O\n5 8 4 21\ndirect\n0.863484 0.674298 0.598733 Ba\n0.462218 0.401267 0.674298 Ba\n0.136516 0.325702 0.401267 Ba\n0.537782 0.598733 0.325702 Ba\n0.000000 0.000000 0.000000 Ba\n0.590903 0.054442 0.763753 Nd\n0.249927 0.913992 0.586155 Nd\n0.645345 0.763753 0.945558 Nd\n0.409097 0.945558 0.236247 Nd\n0.750073 0.086008 0.413845 Nd\n0.163919 0.586154 0.086008 Nd\n0.354656 0.236247 0.054442 Nd\n0.836081 0.413845 0.913992 Nd\n0.041776 0.200470 0.715978 Mn\n0.757755 0.284022 0.200469 Mn\n0.242246 0.715978 0.799531 Mn\n0.958224 0.799530 0.284022 Mn\n0.029030 0.603987 0.337953 O\n0.970971 0.396013 0.662048 O\n0.091668 0.872463 0.408003 O\n0.366983 0.662047 0.603987 O\n0.499671 0.591997 0.872464 O\n0.964133 0.408002 0.127536 O\n0.372134 0.127536 0.591997 O\n0.908332 0.127536 0.591997 O\n0.500329 0.408002 0.127536 O\n0.035867 0.591997 0.872464 O\n0.627866 0.872463 0.408003 O\n0.939014 0.858735 0.773812 O\n0.712826 0.226188 0.858736 O\n0.797750 0.773811 0.141264 O\n0.571561 0.141264 0.226188 O\n0.060986 0.141264 0.226189 O\n0.287174 0.773811 0.141265 O\n0.202250 0.226188 0.858736 O\n0.428439 0.858735 0.773812 O\n0.500000 -0.000000 -0.000000 O\n0.633017 0.337952 0.396013 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Ba-Mn-Nd-O",
"density": 6.931105003716537,
"density_atomic": 0.06619022726292599,
"volume": 574.1028784967519,
"volume_molar": 9.098232486917414,
"formula_full": "Ba5 Nd8 Mn4 O21",
"formula_reduced": "Ba5Nd8Mn4O21",
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},
{
"id": "jvasp-29499",
"created_at": "2022-09-04T14:37:53.446089Z",
"updated_at": "2022-09-04T14:37:53.446106Z",
"structure_string": "Cd2 Bi2 S4 Br2\n1.0\n4.058357 -0.000000 0.000000\n-2.029178 6.541732 -0.148550\n0.000000 -0.041374 9.562708\nCd Bi S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.279031 0.558062 0.698607 Bi\n0.720970 0.441939 0.301394 Bi\n0.355630 0.711259 0.444774 S\n0.918481 0.836962 0.745438 S\n0.644371 0.288742 0.555227 S\n0.081519 0.163038 0.254562 S\n0.359340 0.718679 0.071206 Br\n0.640661 0.281321 0.928794 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Br-Cd-S",
"density": 6.089027762142555,
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"volume": 253.8523683840079,
"volume_molar": 15.287346946678692,
"formula_full": "Cd2 Bi2 S4 Br2",
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"spacegroup": 12
}
]
}