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{
"id": "jvasp-108016",
"created_at": "2022-09-04T14:38:17.337982Z",
"updated_at": "2022-09-04T14:38:17.338017Z",
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{
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{
"id": "jvasp-22397",
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"updated_at": "2022-09-04T14:38:12.140457Z",
"structure_string": "U4 Si8 W6\n1.0\n0.000000 6.794161 0.000533\n6.921607 0.000000 0.000000\n0.000000 -2.346941 -6.489393\nU Si W\n4 8 6\ndirect\n0.444255 0.664594 0.813865 U\n0.055744 0.164593 0.186135 U\n0.555744 0.335407 0.186135 U\n0.944255 0.835407 0.813865 U\n0.131457 0.454446 0.909874 Si\n0.368543 0.954447 0.090125 Si\n0.631457 0.045554 0.909875 Si\n0.868543 0.545554 0.090125 Si\n0.866887 0.134496 0.503051 Si\n0.366887 0.365504 0.503051 Si\n0.133113 0.865504 0.496949 Si\n0.633113 0.634496 0.496949 Si\n0.746302 0.339419 0.755228 W\n0.253698 0.660582 0.244772 W\n0.246302 0.160581 0.755228 W\n-0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.753698 0.839419 0.244772 W\n",
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{
"id": "jvasp-109808",
"created_at": "2022-09-04T14:38:16.271132Z",
"updated_at": "2022-09-04T14:38:16.271159Z",
"structure_string": "Cr4 S3 N2\n1.0\n4.647020 -0.001547 3.525306\n1.054717 2.946361 0.000000\n0.031894 -0.011417 8.448320\nCr S N\n4 3 2\ndirect\n0.317640 0.841178 0.643434 Cr\n0.682360 0.158819 0.356567 Cr\n0.545606 0.727197 0.109865 Cr\n0.454394 0.272801 0.890136 Cr\n0.000000 0.000000 0.000000 S\n0.826269 0.586864 0.765261 S\n0.173732 0.413134 0.234739 S\n0.488801 0.755598 0.364527 N\n0.511199 0.244400 0.635473 N\n",
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"volume": 115.31275167281923,
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{
"id": "jvasp-121353",
"created_at": "2022-09-04T14:38:54.026311Z",
"updated_at": "2022-09-04T14:38:54.026334Z",
"structure_string": "Cr8 Se6 N4\n1.0\n6.431853 -0.000000 0.000000\n0.000000 13.072720 0.000000\n-0.000000 -0.000000 3.353242\nCr Se N\n8 6 4\ndirect\n0.687284 0.938249 0.500000 Cr\n0.312715 0.061751 0.500000 Cr\n0.187285 0.561751 -0.000000 Cr\n0.812715 0.438249 -0.000000 Cr\n0.803779 0.642750 0.500000 Cr\n0.196221 0.357250 0.500000 Cr\n0.303779 0.857250 -0.000000 Cr\n0.696221 0.142750 -0.000000 Cr\n0.665512 0.782704 -0.000000 Se\n0.334487 0.217296 -0.000000 Se\n0.165512 0.717296 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.834487 0.282704 0.500000 Se\n0.114308 0.420911 -0.000000 N\n0.614308 0.079089 0.500000 N\n0.385692 0.920911 0.500000 N\n0.885691 0.579089 -0.000000 N\n",
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{
"id": "jvasp-119228",
"created_at": "2022-09-04T14:38:49.923527Z",
"updated_at": "2022-09-04T14:38:49.923540Z",
"structure_string": "Zn6 Ga4 N8\n1.0\n6.394453 -0.004368 -0.451940\n-6.879124 6.380427 0.000001\n-0.005315 -0.005731 5.355307\nZn Ga N\n6 4 8\ndirect\n0.228471 0.962447 0.099538 Zn\n0.771530 0.733976 0.400462 Zn\n0.771529 0.037553 0.900463 Zn\n0.228470 0.266024 0.599538 Zn\n0.000000 0.657164 0.750000 Zn\n0.000000 0.342836 0.250000 Zn\n0.573775 0.398959 0.134283 Ga\n0.426225 0.825184 0.365718 Ga\n0.573775 0.174816 0.634283 Ga\n0.426225 0.601041 0.865718 Ga\n0.377247 0.769656 0.994792 N\n0.201092 0.888987 0.487281 N\n0.798909 0.687895 0.012719 N\n0.798908 0.111013 0.512720 N\n0.201091 0.312105 0.987281 N\n0.622753 0.230344 0.005208 N\n0.377247 0.607591 0.494792 N\n0.622752 0.392409 0.505208 N\n",
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{
"id": "jvasp-119692",
"created_at": "2022-09-04T14:38:50.390135Z",
"updated_at": "2022-09-04T14:38:50.390173Z",
"structure_string": "V6 O8 F4\n1.0\n4.623959 -0.027189 0.012688\n0.045246 7.518622 -0.608680\n-0.015538 -0.035980 5.489860\nV O F\n6 8 4\ndirect\n0.010249 0.675185 0.689441 V\n0.513333 0.355747 0.824556 V\n0.013340 0.977589 0.008777 V\n0.510260 0.658143 0.143909 V\n0.470910 0.012178 0.482745 V\n0.970909 0.321153 0.350585 V\n0.200845 0.905027 0.697420 O\n0.700854 0.428312 0.135912 O\n0.298490 0.569462 0.864568 O\n0.798487 0.763867 0.968779 O\n0.802683 0.092480 0.296845 O\n0.305424 0.889867 0.200413 O\n0.805429 0.443464 0.632908 O\n0.302690 0.240845 0.536474 O\n0.696425 0.766327 0.465924 F\n0.701633 0.105701 0.799554 F\n0.201597 0.227651 0.033758 F\n0.196447 0.567000 0.367436 F\n",
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{
"id": "jvasp-119726",
"created_at": "2022-09-04T14:38:52.524842Z",
"updated_at": "2022-09-04T14:38:52.524857Z",
"structure_string": "Co6 O4 F8\n1.0\n4.535071 0.029195 0.234362\n0.342706 5.411461 0.410802\n-0.054094 0.004974 7.524650\nCo O F\n6 4 8\ndirect\n0.509132 0.151221 0.834649 Co\n0.490870 0.848779 0.165350 Co\n0.500001 0.500000 0.500000 Co\n0.000001 -0.000000 0.500000 Co\n0.021663 0.320354 0.153502 Co\n0.978339 0.679646 0.846497 Co\n0.307972 0.128450 0.059301 O\n0.302840 0.800021 0.398010 O\n0.697161 0.199979 0.601989 O\n0.692029 0.871549 0.940699 O\n0.214788 0.963416 0.737754 F\n0.785214 0.036584 0.262245 F\n0.803769 0.698409 0.603574 F\n0.785290 0.357972 0.929378 F\n0.711018 0.541263 0.255468 F\n0.288984 0.458737 0.744531 F\n0.214712 0.642028 0.070621 F\n0.196233 0.301591 0.396426 F\n",
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{
"id": "jvasp-22788",
"created_at": "2022-09-04T14:37:53.509481Z",
"updated_at": "2022-09-04T14:37:53.509498Z",
"structure_string": "Rb8 Cd12 Se16\n1.0\n6.854575 -0.000000 0.000000\n-0.000000 11.087291 0.000000\n0.000000 0.000000 14.645786\nRb Cd Se\n8 12 16\ndirect\n0.021978 0.250000 0.538747 Rb\n0.521978 0.750000 0.961254 Rb\n0.978021 0.750000 0.461254 Rb\n0.478022 0.250000 0.038747 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.746673 0.250000 0.795706 Cd\n0.246674 0.750000 0.704294 Cd\n0.753326 0.250000 0.295706 Cd\n0.310681 0.093595 0.745469 Cd\n0.810681 0.906405 0.754531 Cd\n0.253326 0.750000 0.204294 Cd\n0.189318 0.406405 0.245469 Cd\n0.689318 0.906405 0.254531 Cd\n0.189318 0.093595 0.245469 Cd\n0.310681 0.406405 0.745469 Cd\n0.810681 0.593595 0.754531 Cd\n0.689318 0.593595 0.254531 Cd\n0.609449 0.750000 0.647411 Se\n0.890550 0.750000 0.147411 Se\n0.541292 0.250000 0.639465 Se\n0.041293 0.750000 0.860536 Se\n0.458707 0.750000 0.360536 Se\n0.958707 0.250000 0.139465 Se\n0.591123 0.036098 0.865266 Se\n0.908876 0.463902 0.365266 Se\n0.408877 0.536098 0.134734 Se\n0.408877 0.963902 0.134734 Se\n0.908876 0.036098 0.365266 Se\n0.591123 0.463902 0.865266 Se\n0.091123 0.536098 0.634734 Se\n0.109449 0.250000 0.852589 Se\n0.091123 0.963902 0.634734 Se\n0.390551 0.250000 0.352589 Se\n",
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"elements": [
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"spacegroup": 62
},
{
"id": "jvasp-28541",
"created_at": "2022-09-04T14:37:39.682171Z",
"updated_at": "2022-09-04T14:37:39.682200Z",
"structure_string": "Mo3 Se4 S2\n1.0\n3.282026 0.000000 0.000000\n-1.641013 2.838952 -0.137413\n0.000000 -0.964125 19.441648\nMo Se S\n3 4 2\ndirect\n0.221243 0.442484 0.012831 Mo\n0.446499 0.892996 0.685227 Mo\n0.665577 0.331153 0.342874 Mo\n0.361454 0.722906 0.430091 Se\n0.750616 0.501226 0.598011 Se\n0.809014 0.618025 0.772389 Se\n0.303028 0.606055 0.255677 Se\n0.527986 0.055970 0.933453 S\n0.581196 0.162391 0.092289 S\n",
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"density": 6.136200859026367,
"density_atomic": 0.04980272059436933,
"volume": 180.7130191401137,
"volume_molar": 12.09199153807043,
"formula_full": "Mo3 Se4 S2",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-9578",
"created_at": "2022-09-04T14:37:36.276377Z",
"updated_at": "2022-09-04T14:37:36.276405Z",
"structure_string": "Rb4 Mn6 Se8\n1.0\n5.116105 0.000000 1.683109\n1.960726 8.655568 2.657234\n-0.210568 0.288037 9.257262\nRb Mn Se\n4 6 8\ndirect\n0.749910 0.875245 0.124755 Rb\n0.750091 0.375245 0.624755 Rb\n0.250091 0.124756 0.875244 Rb\n0.249910 0.624755 0.375244 Rb\n0.750000 -0.002478 0.502478 Mn\n0.250001 0.497522 0.002478 Mn\n0.750001 0.750000 0.749999 Mn\n0.750001 0.502479 -0.002479 Mn\n0.250000 0.002479 0.497521 Mn\n0.250000 0.250000 0.250000 Mn\n0.403954 0.219863 0.471155 Se\n0.594972 0.280137 0.028845 Se\n0.905029 0.471155 0.219862 Se\n0.596047 0.780138 0.528844 Se\n0.405029 0.719863 0.971154 Se\n0.903955 0.971156 0.719862 Se\n0.094972 0.528845 0.780137 Se\n0.096046 0.028845 0.280137 Se\n",
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"formula_full": "Rb4 Mn6 Se8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 72
},
{
"id": "jvasp-20818",
"created_at": "2022-09-04T14:37:50.881282Z",
"updated_at": "2022-09-04T14:37:50.881307Z",
"structure_string": "Y4 Si8 Mo6\n1.0\n0.000000 6.787069 0.008369\n6.949542 0.000000 0.000000\n0.000000 -2.240814 -6.514411\nY Si Mo\n4 8 6\ndirect\n0.938819 0.169882 0.809422 Y\n0.438819 0.330118 0.809422 Y\n0.061182 0.830118 0.190578 Y\n0.561182 0.669882 0.190578 Y\n0.867304 0.454574 0.090474 Si\n0.632696 0.954574 0.909526 Si\n0.371341 0.632400 0.505016 Si\n0.128659 0.132401 0.494984 Si\n0.871341 0.867599 0.505016 Si\n0.628659 0.367599 0.494984 Si\n0.132696 0.545425 0.909526 Si\n0.367304 0.045426 0.090474 Si\n0.000000 0.500000 0.500000 Mo\n0.250987 0.837919 0.750048 Mo\n0.249014 0.337919 0.249952 Mo\n0.749014 0.162081 0.249952 Mo\n0.750987 0.662081 0.750047 Mo\n0.500000 0.000000 0.500000 Mo\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.249680456088226,
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"volume": 307.1350335623622,
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"formula_full": "Y4 Si8 Mo6",
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}
]
}