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{
"id": "jvasp-98509",
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"structure_string": "La8 Si4 O20\n1.0\n6.680385 0.000000 -2.241346\n0.000000 7.485735 0.000000\n0.026095 0.000000 9.363329\nLa Si O\n8 4 20\ndirect\n0.592772 0.847697 0.888603 La\n0.407228 0.152304 0.111397 La\n0.092772 0.652304 0.888603 La\n0.764861 0.376069 0.486042 La\n0.735139 0.876069 0.513957 La\n0.235139 0.623932 0.513957 La\n0.264861 0.123932 0.486042 La\n0.907228 0.347697 0.111397 La\n0.542661 0.418958 0.798758 Si\n0.957339 0.918958 0.201241 Si\n0.457339 0.581042 0.201241 Si\n0.042661 0.081042 0.798758 Si\n0.249585 0.962428 0.863284 O\n0.250415 0.462428 0.136716 O\n0.750415 0.037572 0.136716 O\n0.749585 0.537572 0.863284 O\n0.453657 0.874152 0.613894 O\n0.134042 0.068255 0.205838 O\n0.365958 0.568255 0.794162 O\n0.494224 0.365501 0.619197 O\n0.005775 0.865501 0.380803 O\n0.505776 0.634499 0.380802 O\n0.994225 0.134499 0.619197 O\n0.557287 0.247410 0.907153 O\n0.942713 0.747411 0.092846 O\n0.442713 0.752590 0.092846 O\n0.057287 0.252590 0.907154 O\n0.953657 0.625849 0.613894 O\n0.546343 0.125849 0.386106 O\n0.046343 0.374152 0.386106 O\n0.634042 0.431746 0.205838 O\n0.865958 0.931746 0.794161 O\n",
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{
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"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
"nsites": 28,
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"formula_full": "Cu10 Si4 S14",
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{
"id": "jvasp-98505",
"created_at": "2022-09-04T14:35:57.723318Z",
"updated_at": "2022-09-04T14:35:57.723342Z",
"structure_string": "Sm4 Co14 B6\n1.0\n5.061380 -0.000000 0.000000\n-2.530690 4.383284 0.000000\n-0.000000 -0.000000 12.778825\nSm Co B\n4 14 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.260108 Sm\n0.000000 0.000000 0.739892 Sm\n-0.000000 0.500000 0.615873 Co\n0.500000 0.500000 0.615873 Co\n0.500000 0.000000 0.615873 Co\n-0.000000 0.500000 0.384127 Co\n0.500000 0.500000 0.384127 Co\n0.500000 0.000000 0.384127 Co\n-0.000000 0.500000 0.845534 Co\n0.500000 0.000000 0.845534 Co\n-0.000000 0.500000 0.154466 Co\n0.500000 0.500000 0.154466 Co\n0.500000 0.000000 0.154466 Co\n0.666667 0.333333 0.000000 Co\n0.333333 0.666666 0.000000 Co\n0.500000 0.500000 0.845534 Co\n0.666667 0.333333 0.732354 B\n0.333333 0.666666 0.500000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666666 0.267646 B\n0.666667 0.333333 0.267646 B\n0.333333 0.666666 0.732354 B\n",
"nsites": 24,
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"elements": [
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"B"
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"density": 8.735247914394154,
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"volume": 283.50418719862057,
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"formula_full": "Sm4 Co14 B6",
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{
"id": "jvasp-98504",
"created_at": "2022-09-04T14:35:52.031220Z",
"updated_at": "2022-09-04T14:35:52.031255Z",
"structure_string": "Mn6 Se6 O20\n1.0\n6.465604 0.000000 2.381019\n2.351568 6.920461 3.583478\n0.165730 -0.135313 9.519075\nMn Se O\n6 6 20\ndirect\n0.000001 0.499999 0.000000 Mn\n0.500001 0.499999 0.000000 Mn\n0.621749 0.839970 0.916532 Mn\n0.378250 0.160031 0.083467 Mn\n-0.000000 0.000001 0.500000 Mn\n0.500000 0.000001 0.500000 Mn\n0.882650 0.071327 0.163372 Se\n0.872345 0.585503 0.669806 Se\n0.127655 0.414498 0.330193 Se\n0.519361 0.296950 0.664329 Se\n0.480639 0.703051 0.335671 Se\n0.117350 0.928673 0.836628 Se\n0.937774 0.501850 0.215272 O\n0.062225 0.498151 0.784727 O\n0.654895 0.498151 0.784727 O\n0.345105 0.501850 0.215273 O\n0.704768 0.574719 0.015743 O\n0.397542 0.214614 0.588709 O\n0.200865 0.785386 0.411291 O\n0.947437 0.784181 0.925162 O\n0.656781 0.215819 0.074838 O\n0.052563 0.215819 0.074838 O\n0.343218 0.784181 0.925161 O\n0.491045 0.879507 0.138406 O\n0.508957 0.120493 0.861593 O\n0.748319 0.830006 0.673354 O\n0.251680 0.169995 0.326646 O\n0.221668 0.910622 0.646042 O\n0.778331 0.089378 0.353959 O\n0.295231 0.425281 0.984256 O\n0.799134 0.214614 0.588709 O\n0.602458 0.785386 0.411292 O\n",
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"elements": [
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"density": 4.383246895671879,
"density_atomic": 0.07519198831056999,
"volume": 425.5772552233687,
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"formula_full": "Mn6 Se6 O20",
"formula_reduced": "Mn3Se3O10",
"formula_anonymous": "A3B3C10",
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"spacegroup": 12
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{
"id": "jvasp-98503",
"created_at": "2022-09-04T14:38:18.084073Z",
"updated_at": "2022-09-04T14:38:18.084091Z",
"structure_string": "Nb4 Pd6 Se16\n1.0\n3.606989 0.000000 0.000000\n0.000000 10.770274 0.000000\n0.000000 -0.000000 15.330467\nNb Pd Se\n4 6 16\ndirect\n0.500000 0.786288 0.883615 Nb\n0.500000 0.213712 0.116385 Nb\n0.500000 0.286288 0.616386 Nb\n0.500000 0.713712 0.383615 Nb\n0.000000 0.878787 0.283628 Pd\n0.000000 0.378787 0.216373 Pd\n0.000000 0.121213 0.716373 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.621212 0.783628 Pd\n0.500000 0.751372 0.716466 Se\n0.500000 0.455213 0.116291 Se\n0.500000 0.544786 0.883709 Se\n0.500000 0.748628 0.216466 Se\n0.500000 0.251372 0.783534 Se\n0.500000 0.248628 0.283534 Se\n0.000000 0.543304 0.342677 Se\n0.000000 0.268779 0.490336 Se\n0.000000 0.043304 0.157323 Se\n0.000000 0.956696 0.842677 Se\n0.000000 0.731220 0.509664 Se\n0.500000 0.044786 0.616292 Se\n0.000000 0.231220 0.990336 Se\n0.000000 0.768779 0.009664 Se\n0.000000 0.456696 0.657323 Se\n0.500000 0.955213 0.383709 Se\n",
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],
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"formula_full": "Nb4 Pd6 Se16",
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{
"id": "jvasp-98501",
"created_at": "2022-09-04T14:38:13.035322Z",
"updated_at": "2022-09-04T14:38:13.035342Z",
"structure_string": "La6 Mn2 Ga2 S14\n1.0\n10.038149 -0.000000 -0.000000\n-5.019074 8.693291 0.000000\n-0.000000 0.000000 6.123702\nLa Mn Ga S\n6 2 2 14\ndirect\n0.154012 0.373128 0.019041 La\n0.780884 0.154012 0.519040 La\n0.373128 0.219116 0.519040 La\n0.626872 0.780884 0.019041 La\n0.219116 0.845988 0.019041 La\n0.845988 0.626872 0.519040 La\n0.000000 0.000000 0.192959 Mn\n0.000000 0.000000 0.692959 Mn\n0.666667 0.333333 0.096516 Ga\n0.333333 0.666667 0.596515 Ga\n0.477649 0.909962 0.737164 S\n0.567687 0.477648 0.237164 S\n0.909962 0.432313 0.237164 S\n0.090038 0.567686 0.737164 S\n0.432314 0.522352 0.737164 S\n0.522352 0.090038 0.237164 S\n0.089782 0.214243 0.441105 S\n0.910219 0.785756 0.941105 S\n0.875538 0.089782 0.941105 S\n0.124462 0.910218 0.441105 S\n0.333333 0.666667 0.229296 S\n0.214244 0.124462 0.941105 S\n0.785757 0.875538 0.441105 S\n0.666667 0.333333 0.729296 S\n",
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"formula_full": "La6 Mn2 Ga2 S14",
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{
"id": "jvasp-9850",
"created_at": "2022-09-04T14:38:08.974658Z",
"updated_at": "2022-09-04T14:38:08.974675Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n3.068118 0.017062 0.002914\n1.485812 8.519099 -0.020270\n1.523193 0.485039 8.605286\nCa Cr O\n4 4 8\ndirect\n0.380061 0.302839 0.937052 Ca\n0.595889 0.725368 0.083037 Ca\n0.791744 0.097480 0.319102 Ca\n0.184199 0.930726 0.700981 Ca\n0.817101 0.603167 0.762751 Cr\n0.567940 0.250820 0.613420 Cr\n0.408004 0.777383 0.406666 Cr\n0.158850 0.425032 0.257330 Cr\n0.567753 0.558084 0.306540 O\n0.824398 0.786604 0.564698 O\n0.151545 0.241598 0.455389 O\n0.408202 0.470121 0.713537 O\n0.195957 0.729182 0.879086 O\n0.022866 0.184820 0.769402 O\n0.780000 0.299011 0.140999 O\n0.953090 0.843381 0.250677 O\n",
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"volume": 224.6973053422466,
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"formula_full": "Ca4 Cr4 O8",
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{
"id": "jvasp-98497",
"created_at": "2022-09-04T14:38:10.561540Z",
"updated_at": "2022-09-04T14:38:10.561560Z",
"structure_string": "Ca4 P4 Pt4\n1.0\n4.318346 0.000000 0.000000\n0.000000 6.591569 0.000000\n0.000000 0.000000 8.405725\nCa P Pt\n4 4 4\ndirect\n0.000000 0.864549 0.127384 Ca\n0.000000 0.931878 0.585222 Ca\n0.000000 0.431878 0.414778 Ca\n0.000000 0.364549 0.872615 Ca\n0.500000 0.169288 0.071033 P\n0.500000 0.747480 0.383572 P\n0.500000 0.669288 0.928967 P\n0.500000 0.247480 0.616427 P\n0.500000 0.116483 0.342592 Pt\n0.500000 0.496123 0.169449 Pt\n0.500000 0.996123 0.830551 Pt\n0.500000 0.616483 0.657408 Pt\n",
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"density": 7.388068422870409,
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"volume": 239.266235516894,
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{
"id": "jvasp-98496",
"created_at": "2022-09-04T14:35:48.159123Z",
"updated_at": "2022-09-04T14:35:48.159151Z",
"structure_string": "Li12 P28\n1.0\n7.610941 0.000000 0.000000\n0.000000 9.803212 0.000000\n0.000000 0.000000 10.466302\nLi P\n12 28\ndirect\n0.848290 0.307638 0.815695 Li\n0.095064 0.698199 0.193299 Li\n0.595064 0.801800 0.806701 Li\n0.904936 0.198199 0.306701 Li\n0.932808 0.973780 0.513196 Li\n0.432808 0.526220 0.486804 Li\n0.404936 0.301800 0.693299 Li\n0.567192 0.026220 0.013196 Li\n0.651710 0.692362 0.315695 Li\n0.151710 0.807638 0.684305 Li\n0.348290 0.192362 0.184305 Li\n0.067192 0.473780 0.986804 Li\n0.684225 0.426953 0.618456 P\n0.092145 0.863274 0.996162 P\n0.315775 0.926953 0.881544 P\n0.815775 0.573047 0.118456 P\n0.184225 0.073047 0.381544 P\n0.463005 0.427866 0.267882 P\n0.625596 0.280581 0.001998 P\n0.874404 0.719419 0.501998 P\n0.374404 0.780581 0.498002 P\n0.963005 0.072133 0.732118 P\n0.592145 0.636726 0.003838 P\n0.125596 0.219419 0.998002 P\n0.907854 0.363274 0.503838 P\n0.858395 0.950238 0.886956 P\n0.962640 0.055746 0.069312 P\n0.462640 0.444253 0.930688 P\n0.037360 0.555746 0.430688 P\n0.537360 0.944253 0.569312 P\n0.036995 0.572133 0.767882 P\n0.358395 0.549762 0.113043 P\n0.141605 0.450238 0.613043 P\n0.641605 0.049762 0.386957 P\n0.218059 0.126593 0.818433 P\n0.718059 0.373407 0.181567 P\n0.781941 0.626592 0.681567 P\n0.281941 0.873407 0.318433 P\n0.407855 0.136726 0.496162 P\n0.536995 0.927866 0.232118 P\n",
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"elements": [
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"volume": 780.9082515031005,
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{
"id": "jvasp-98494",
"created_at": "2022-09-04T14:35:43.179571Z",
"updated_at": "2022-09-04T14:35:43.179601Z",
"structure_string": "Nd12 S8 Br20\n1.0\n6.865306 0.000000 0.000000\n0.000000 7.239248 0.000000\n0.000000 0.000000 22.575989\nNd S Br\n12 8 20\ndirect\n0.055559 0.953437 0.250000 Nd\n0.444442 0.453437 0.250000 Nd\n0.944442 0.046563 0.750000 Nd\n0.054256 0.379902 0.103063 Nd\n0.554256 0.120098 0.896937 Nd\n0.445744 0.879902 0.396937 Nd\n0.945745 0.620099 0.603063 Nd\n0.945745 0.620099 0.896937 Nd\n0.445744 0.879902 0.103063 Nd\n0.554256 0.120098 0.603063 Nd\n0.054256 0.379902 0.396937 Nd\n0.555559 0.546563 0.750000 Nd\n0.694252 0.833637 0.825769 S\n0.194251 0.666364 0.325769 S\n0.694252 0.833637 0.674231 S\n0.305749 0.166364 0.174231 S\n0.805749 0.333636 0.825769 S\n0.805749 0.333636 0.674231 S\n0.305749 0.166364 0.325769 S\n0.194251 0.666364 0.174231 S\n0.352373 0.482040 0.880810 Br\n0.632830 0.831937 0.250000 Br\n0.132830 0.668063 0.750000 Br\n0.867171 0.331937 0.250000 Br\n0.163723 0.682649 0.480058 Br\n0.352373 0.482040 0.619190 Br\n0.663723 0.817352 0.519942 Br\n0.836278 0.317352 0.980058 Br\n0.836278 0.317352 0.519942 Br\n0.336278 0.182649 0.480058 Br\n0.663723 0.817352 0.980058 Br\n0.163723 0.682649 0.019942 Br\n0.367170 0.168063 0.750000 Br\n0.147628 0.982041 0.619190 Br\n0.647628 0.517960 0.380810 Br\n0.647628 0.517960 0.119190 Br\n0.147628 0.982041 0.880810 Br\n0.852373 0.017960 0.380810 Br\n0.336278 0.182649 0.019942 Br\n0.852373 0.017960 0.119190 Br\n",
"nsites": 40,
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"elements": [
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],
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"density": 5.306390048630534,
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"volume": 1122.0188133337715,
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"formula_full": "Nd12 S8 Br20",
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{
"id": "jvasp-98491",
"created_at": "2022-09-04T14:36:20.774214Z",
"updated_at": "2022-09-04T14:36:20.774229Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.923251 -0.019140 -0.693271\n-1.082173 8.753604 -1.580833\n-0.008309 0.058880 9.460873\nSn P Cl\n2 2 18\ndirect\n0.381455 0.361956 0.316148 Sn\n0.618545 0.638044 0.683852 Sn\n0.047832 0.186409 0.777030 P\n0.952168 0.813591 0.222970 P\n0.625237 0.411451 0.792549 Cl\n0.158946 0.904945 0.125007 Cl\n0.841054 0.095055 0.874993 Cl\n0.741570 0.944193 0.232288 Cl\n0.258430 0.055807 0.767712 Cl\n0.059497 0.800784 0.419741 Cl\n0.940503 0.199215 0.580259 Cl\n0.150911 0.389334 0.886646 Cl\n0.849089 0.610666 0.113354 Cl\n0.724186 0.483006 0.446780 Cl\n0.483763 0.774621 0.889111 Cl\n0.516237 0.225378 0.110889 Cl\n0.960836 0.718141 0.763642 Cl\n0.039164 0.281858 0.236358 Cl\n0.583522 0.847398 0.555124 Cl\n0.416478 0.152602 0.444876 Cl\n0.374763 0.588549 0.207451 Cl\n0.275814 0.516994 0.553220 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sn",
"P",
"Cl"
],
"chemical_system": "Cl-P-Sn",
"density": 2.713110808034437,
"density_atomic": 0.038340684982540715,
"volume": 573.8029983037129,
"volume_molar": 15.706920110431822,
"formula_full": "Sn2 P2 Cl18",
"formula_reduced": "SnPCl9",
"formula_anonymous": "ABC9",
"energy_above_hull": 0.4009539825000001,
"spacegroup": 2
},
{
"id": "jvasp-9849",
"created_at": "2022-09-04T14:38:11.448225Z",
"updated_at": "2022-09-04T14:38:11.448252Z",
"structure_string": "Ca4 Al2 Co2 O10\n1.0\n5.203116 0.000309 -0.000342\n-0.000332 5.504773 -0.011894\n-2.600949 -2.736528 7.419664\nCa Al Co O\n4 2 2 10\ndirect\n0.897605 0.358606 0.781463 Ca\n0.615975 0.076945 0.218129 Ca\n0.115972 0.637487 0.218131 Ca\n0.397611 0.919151 0.781466 Ca\n0.794016 0.673831 0.499800 Al\n0.294010 0.322263 0.499792 Al\n0.496510 0.498046 0.999792 Co\n0.996511 0.998043 0.999793 Co\n0.237045 0.739213 0.975020 O\n0.261929 0.256772 0.024571 O\n0.116740 0.078047 0.293329 O\n0.823233 0.918044 0.706269 O\n0.136054 0.613615 0.499796 O\n0.323218 0.284505 0.706256 O\n0.636053 0.382478 0.499794 O\n0.737043 0.732101 0.975020 O\n0.616741 0.711597 0.293343 O\n0.761925 0.264095 0.024569 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Ca-Co-O",
"density": 3.8486004171722414,
"density_atomic": 0.08476987941134038,
"volume": 212.33957302989847,
"volume_molar": 7.104104431690825,
"formula_full": "Ca4 Al2 Co2 O10",
"formula_reduced": "Ca2AlCoO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.824095782222222,
"spacegroup": 46
}
]
}