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{
"id": "jvasp-43539",
"created_at": "2022-09-04T14:35:46.886901Z",
"updated_at": "2022-09-04T14:35:46.886923Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 6.223950 -0.018615\n9.776590 0.000000 0.000000\n0.000000 -2.914727 -6.152921\nNa Co O\n12 4 12\ndirect\n0.068033 0.227473 0.009936 Na\n0.568033 0.272527 0.009936 Na\n0.255045 0.056040 0.754747 Na\n0.169137 0.779072 0.540567 Na\n0.755045 0.443960 0.754748 Na\n0.330863 0.279072 0.459433 Na\n0.669137 0.720928 0.540567 Na\n0.244955 0.556040 0.245253 Na\n0.830863 0.220928 0.459434 Na\n0.744955 0.943960 0.245253 Na\n0.431967 0.727473 0.990065 Na\n0.931967 0.772527 0.990065 Na\n0.787134 0.509579 0.266325 Co\n0.287134 0.990421 0.266325 Co\n0.712866 0.009579 0.733676 Co\n0.212866 0.490421 0.733675 Co\n0.058804 0.605373 0.833919 O\n0.183488 0.308329 0.739144 O\n0.558804 0.894627 0.833919 O\n0.414532 0.577037 0.653408 O\n0.683488 0.191671 0.739144 O\n0.085468 0.077037 0.346592 O\n0.914532 0.922963 0.653409 O\n0.316512 0.808329 0.260856 O\n0.585468 0.422963 0.346592 O\n0.441196 0.105373 0.166081 O\n0.816512 0.691671 0.260857 O\n0.941196 0.394627 0.166082 O\n",
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{
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"structure_string": "P4 Pd24\n1.0\n5.725170 -0.023249 0.000000\n-2.867537 7.807206 0.000000\n0.000000 0.000000 9.634771\nP Pd\n4 24\ndirect\n0.123031 0.749121 0.759918 P\n0.876969 0.750880 0.259918 P\n0.876969 0.250879 0.240082 P\n0.123031 0.249121 0.740082 P\n0.957443 0.934593 0.865069 Pd\n0.042557 0.565407 0.365069 Pd\n0.380169 0.248065 0.921208 Pd\n0.619831 0.251935 0.421209 Pd\n0.619831 0.751936 0.078791 Pd\n0.380169 0.748065 0.578791 Pd\n0.134296 0.748567 0.078695 Pd\n0.865704 0.751434 0.578695 Pd\n0.865704 0.251434 0.921304 Pd\n0.134296 0.248566 0.421304 Pd\n0.289145 0.064622 0.633881 Pd\n0.710855 0.935378 0.366119 Pd\n0.957443 0.434593 0.634930 Pd\n0.289144 0.564623 0.866118 Pd\n0.227094 0.933225 0.365890 Pd\n0.772906 0.566776 0.865890 Pd\n0.772906 0.066776 0.634110 Pd\n0.227094 0.433224 0.134110 Pd\n0.471775 0.432711 0.632820 Pd\n0.528225 0.067289 0.132820 Pd\n0.528224 0.567290 0.367179 Pd\n0.471775 0.932711 0.867179 Pd\n0.710855 0.435378 0.133881 Pd\n0.042557 0.065407 0.134930 Pd\n",
"nsites": 28,
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{
"id": "jvasp-32197",
"created_at": "2022-09-04T14:35:42.966709Z",
"updated_at": "2022-09-04T14:35:42.966739Z",
"structure_string": "Hg4 H4 Cl4 O16\n1.0\n4.726908 -0.000000 0.000000\n-0.000000 7.232356 0.000000\n0.000000 0.000000 11.391839\nHg H Cl O\n4 4 4 16\ndirect\n0.435811 0.000000 0.750000 Hg\n0.564189 0.000000 0.250000 Hg\n0.435811 0.500000 0.750000 Hg\n0.564189 0.500000 0.250000 Hg\n0.455497 0.750000 0.412721 H\n0.455497 0.250000 0.087279 H\n0.544504 0.250000 0.587279 H\n0.544504 0.750000 0.912721 H\n0.002370 0.750000 0.557079 Cl\n0.002370 0.250000 0.942921 Cl\n0.997631 0.250000 0.442921 Cl\n0.997631 0.750000 0.057079 Cl\n0.419978 0.250000 0.658989 O\n0.068930 0.582300 0.128598 O\n0.068930 0.417700 0.371402 O\n0.931070 0.082300 0.871402 O\n0.931070 0.917700 0.628598 O\n0.674055 0.750000 0.049029 O\n0.674055 0.250000 0.450971 O\n0.325945 0.750000 0.549029 O\n0.068930 0.082300 0.371402 O\n0.068930 0.917700 0.128598 O\n0.931070 0.582300 0.628598 O\n0.931070 0.417700 0.871402 O\n0.580022 0.750000 0.341011 O\n0.580022 0.250000 0.158989 O\n0.419978 0.750000 0.841012 O\n0.325945 0.250000 0.950971 O\n",
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{
"id": "jvasp-95675",
"created_at": "2022-09-04T14:35:44.995272Z",
"updated_at": "2022-09-04T14:35:44.995293Z",
"structure_string": "Ba2 Ti8 O18\n1.0\n3.816067 -0.000000 0.000000\n-0.000000 6.356528 0.000000\n0.000000 0.000000 14.661951\nBa Ti O\n2 8 18\ndirect\n0.750000 0.711288 0.250000 Ba\n0.250000 0.288713 0.750000 Ba\n0.250000 0.805589 0.037579 Ti\n0.750000 0.194411 0.962421 Ti\n0.250000 0.805589 0.462421 Ti\n0.750000 0.194411 0.537579 Ti\n0.250000 0.251749 0.128453 Ti\n0.750000 0.748251 0.871547 Ti\n0.250000 0.251749 0.371547 Ti\n0.750000 0.748251 0.628453 Ti\n0.750000 0.257844 0.100216 O\n0.250000 0.742157 0.899784 O\n0.750000 0.257844 0.399784 O\n0.250000 0.742157 0.600216 O\n0.750000 0.657893 0.750000 O\n0.750000 0.849220 0.489694 O\n0.250000 0.150781 0.510306 O\n0.250000 0.955229 0.151613 O\n0.750000 0.044771 0.848387 O\n0.250000 0.955229 0.348387 O\n0.750000 0.044771 0.651613 O\n0.250000 0.560042 0.094272 O\n0.750000 0.439958 0.905727 O\n0.250000 0.560042 0.405727 O\n0.750000 0.439958 0.594272 O\n0.250000 0.342108 0.250000 O\n0.250000 0.150781 0.989694 O\n0.750000 0.849220 0.010306 O\n",
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{
"id": "jvasp-42647",
"created_at": "2022-09-04T14:35:46.780880Z",
"updated_at": "2022-09-04T14:35:46.780903Z",
"structure_string": "Li4 V4 F20\n1.0\n0.000000 5.211461 -0.117201\n10.097070 0.000000 0.000000\n0.000000 -1.744013 -6.040381\nLi V F\n4 4 20\ndirect\n0.028665 0.735532 0.886269 Li\n0.028665 0.764468 0.386269 Li\n0.971335 0.235532 0.613731 Li\n0.971335 0.264468 0.113731 Li\n0.439301 0.959999 0.738733 V\n0.560700 0.459999 0.761266 V\n0.439300 0.540001 0.238733 V\n0.560700 0.040001 0.261266 V\n0.363962 0.919453 0.031392 F\n0.636038 0.419453 0.468608 F\n0.733005 0.850522 0.807604 F\n0.733005 0.649478 0.307604 F\n0.837704 0.578522 0.812087 F\n0.622052 0.415946 0.085753 F\n0.622052 0.084054 0.585753 F\n0.794673 0.316451 0.814708 F\n0.377948 0.915946 0.414247 F\n0.205328 0.683549 0.185292 F\n0.363962 0.580547 0.531392 F\n0.266995 0.149478 0.192395 F\n0.794672 0.183549 0.314708 F\n0.162296 0.421478 0.187912 F\n0.377948 0.584054 0.914247 F\n0.266996 0.350522 0.692395 F\n0.205328 0.816451 0.685292 F\n0.162297 0.078522 0.687912 F\n0.636039 0.080547 0.968608 F\n0.837704 0.921478 0.312087 F\n",
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{
"id": "jvasp-98599",
"created_at": "2022-09-04T14:35:52.501528Z",
"updated_at": "2022-09-04T14:35:52.501549Z",
"structure_string": "P2 H16 I2 N8\n1.0\n8.489867 -0.006789 0.000004\n-0.006789 8.489861 -0.000006\n0.000007 -0.000006 4.630399\nP H I N\n2 16 2 8\ndirect\n0.750000 0.250000 0.498707 P\n0.250001 0.749999 0.501283 P\n0.167991 0.975958 0.261528 H\n0.832315 0.476079 0.258966 H\n0.667685 0.023921 0.258968 H\n0.332010 0.524042 0.261528 H\n0.167682 0.523923 0.741033 H\n0.332319 0.976075 0.741031 H\n0.667990 0.475958 0.738473 H\n0.832011 0.024041 0.738472 H\n0.476076 0.832319 0.741031 H\n0.023924 0.667680 0.741034 H\n0.524043 0.332010 0.738473 H\n0.024041 0.832009 0.261528 H\n0.523921 0.167684 0.258969 H\n0.976080 0.332315 0.258965 H\n0.475958 0.667990 0.261528 H\n0.975960 0.167989 0.738471 H\n0.250000 0.250000 0.000001 I\n0.750000 0.750000 -0.000001 I\n0.128749 0.628748 0.659693 N\n0.628923 0.371077 0.657066 N\n0.871079 0.128922 0.657064 N\n0.371251 0.871251 0.659691 N\n0.871253 0.371253 0.340301 N\n0.371079 0.628920 0.342936 N\n0.128920 0.871079 0.342939 N\n0.628747 0.128747 0.340302 N\n",
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{
"id": "jvasp-52783",
"created_at": "2022-09-04T14:35:44.945631Z",
"updated_at": "2022-09-04T14:35:44.945653Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 7.841846 0.118089\n4.942641 0.000000 0.000000\n0.000000 -1.480853 -8.247660\nLi Mn P O\n4 4 4 16\ndirect\n0.135280 -0.035796 0.541284 Li\n0.648005 0.037027 0.954710 Li\n0.351996 0.537027 0.045290 Li\n0.864721 0.464204 0.458716 Li\n0.486410 0.593731 0.727019 Mn\n0.025392 0.014954 0.178244 Mn\n0.974609 0.514954 0.821756 Mn\n0.513591 0.093731 0.272981 Mn\n0.742249 0.509033 0.099233 P\n0.257752 0.009033 0.900766 P\n0.768752 0.958416 0.620719 P\n0.231249 0.458416 0.379281 P\n0.422946 0.954810 0.034433 O\n0.068365 0.286378 0.395379 O\n0.894386 0.360238 0.038938 O\n0.293355 0.879881 0.742639 O\n0.706645 0.379881 0.257361 O\n0.783813 0.812795 0.126377 O\n0.374905 0.406950 0.528422 O\n0.625096 0.906950 0.471578 O\n0.817487 0.260642 0.645683 O\n0.577055 0.454810 0.965567 O\n0.216188 0.312795 0.873623 O\n0.931635 0.786378 0.604621 O\n0.297251 0.348555 0.226781 O\n0.105615 0.860238 0.961061 O\n0.702750 0.848555 0.773218 O\n0.182514 0.760642 0.354316 O\n",
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{
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"created_at": "2022-09-04T14:35:47.465874Z",
"updated_at": "2022-09-04T14:35:47.465905Z",
"structure_string": "Ca4 Yb8 O16\n1.0\n3.401194 -0.000000 0.000000\n-0.000000 9.141648 0.000000\n0.000000 0.000000 11.692148\nYb Ca O\n8 4 16\ndirect\n0.250000 0.563709 0.888683 Yb\n0.250000 0.063709 0.611317 Yb\n0.749999 0.936291 0.388683 Yb\n0.749999 0.892717 0.898936 Yb\n0.250000 0.107283 0.101064 Yb\n0.749999 0.392717 0.601064 Yb\n0.250000 0.607283 0.398936 Yb\n0.749999 0.436291 0.111317 Yb\n0.250000 0.763831 0.156336 Ca\n0.749999 0.236169 0.843664 Ca\n0.250000 0.263831 0.343664 Ca\n0.749999 0.736170 0.656336 Ca\n0.250000 0.777806 0.798737 O\n0.749999 0.222194 0.201263 O\n0.250000 0.569813 0.591604 O\n0.749999 0.657021 0.010558 O\n0.250000 0.342980 0.989442 O\n0.749999 0.157020 0.489442 O\n0.250000 0.842980 0.510558 O\n0.749999 0.492636 0.779369 O\n0.250000 0.507364 0.220631 O\n0.749999 0.992637 0.720631 O\n0.250000 0.007364 0.279369 O\n0.749999 0.930187 0.091604 O\n0.250000 0.069813 0.908396 O\n0.749999 0.430187 0.408396 O\n0.749999 0.722194 0.298737 O\n0.250000 0.277806 0.701264 O\n",
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{
"id": "jvasp-49344",
"created_at": "2022-09-04T14:38:07.961036Z",
"updated_at": "2022-09-04T14:38:07.961063Z",
"structure_string": "K12 Sb4 Se12\n1.0\n9.742972 0.000000 0.000000\n0.000000 9.742972 -0.000000\n-0.000000 0.000000 9.742972\nK Sb Se\n12 4 12\ndirect\n0.821727 0.178273 0.678273 K\n0.186491 0.313508 0.686491 K\n0.313508 0.686491 0.186491 K\n0.686491 0.186491 0.313508 K\n0.813508 0.813508 0.813508 K\n0.425332 0.074668 0.925331 K\n0.074668 0.925331 0.425332 K\n0.925331 0.425332 0.074668 K\n0.574668 0.574668 0.574668 K\n0.678273 0.821727 0.178273 K\n0.178273 0.678273 0.821727 K\n0.321727 0.321727 0.321727 K\n0.967913 0.532086 0.467913 Sb\n0.532086 0.467913 0.967913 Sb\n0.467913 0.967913 0.532086 Sb\n0.032087 0.032087 0.032087 Sb\n0.223353 0.608224 0.498960 Se\n0.776647 0.108224 0.001040 Se\n0.998960 0.276647 0.391776 Se\n0.723353 0.891776 0.501040 Se\n0.108224 0.001040 0.776647 Se\n0.501040 0.723353 0.891776 Se\n0.001040 0.776647 0.108224 Se\n0.391776 0.998960 0.276647 Se\n0.498960 0.223353 0.608224 Se\n0.891776 0.501040 0.723353 Se\n0.608224 0.498960 0.223353 Se\n0.276647 0.391776 0.998960 Se\n",
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{
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"created_at": "2022-09-04T14:38:07.012313Z",
"updated_at": "2022-09-04T14:38:07.012337Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n5.655344 0.000000 -0.000000\n0.000000 5.655344 0.000000\n-0.000000 0.000000 7.984505\nLi Cr Si O\n4 4 4 16\ndirect\n0.000000 0.221540 0.000000 Li\n0.000000 0.778459 0.500000 Li\n0.221540 0.000000 0.250000 Li\n0.778459 0.000000 0.750000 Li\n0.234763 0.500000 0.250000 Cr\n0.500000 0.234763 0.000000 Cr\n0.500000 0.765237 0.500000 Cr\n0.765237 0.500000 0.750000 Cr\n0.745088 0.745088 0.125000 Si\n0.745088 0.254911 0.375000 Si\n0.254911 0.745088 0.875001 Si\n0.254911 0.254911 0.625000 Si\n0.739681 0.987198 0.010343 O\n0.739681 0.012802 0.489657 O\n0.739933 0.503332 0.999575 O\n0.739933 0.496667 0.500426 O\n0.496667 0.739933 0.749575 O\n0.496667 0.260066 0.750426 O\n0.503332 0.739933 0.250426 O\n0.987198 0.739681 0.239657 O\n0.260066 0.503332 0.000425 O\n0.260066 0.496667 0.499575 O\n0.260319 0.012802 0.510343 O\n0.260319 0.987198 0.989658 O\n0.012802 0.260319 0.739658 O\n0.987198 0.260319 0.260343 O\n0.503332 0.260066 0.249575 O\n0.012802 0.739681 0.760343 O\n",
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{
"id": "jvasp-24743",
"created_at": "2022-09-04T14:38:29.042670Z",
"updated_at": "2022-09-04T14:38:29.042695Z",
"structure_string": "Fe12 W12 N4\n1.0\n6.756383 -0.000000 3.900800\n2.252128 6.369979 3.900800\n-0.000000 0.000000 7.801599\nFe W N\n12 12 4\ndirect\n0.702910 0.702910 0.391271 Fe\n0.702909 0.391271 0.702910 Fe\n0.391271 0.702910 0.702910 Fe\n0.297090 0.297090 0.297090 Fe\n0.608729 0.297090 0.297090 Fe\n0.297090 0.608729 0.297090 Fe\n0.702910 0.702910 0.702910 Fe\n0.297090 0.297090 0.608729 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.079086 0.079086 0.670914 W\n0.920913 0.329086 0.920914 W\n0.329087 0.920914 0.329086 W\n0.920913 0.329086 0.329087 W\n0.329086 0.329086 0.920914 W\n0.079087 0.670914 0.079086 W\n0.670913 0.670914 0.079087 W\n0.670913 0.079086 0.079087 W\n0.329087 0.920914 0.920914 W\n0.079087 0.670914 0.670914 W\n0.920913 0.920914 0.329087 W\n0.670913 0.079086 0.670914 W\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 -0.000000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"W",
"N"
],
"chemical_system": "Fe-N-W",
"density": 14.501526930114624,
"density_atomic": 0.08339156923186995,
"volume": 335.76535683296834,
"volume_molar": 7.221522289927726,
"formula_full": "Fe12 W12 N4",
"formula_reduced": "Fe3W3N",
"formula_anonymous": "AB3C3",
"energy_above_hull": 6.389152821428572,
"spacegroup": 227
},
{
"id": "jvasp-35167",
"created_at": "2022-09-04T14:38:16.347765Z",
"updated_at": "2022-09-04T14:38:16.347801Z",
"structure_string": "Li6 B2 P4 O16\n1.0\n5.165571 -0.009315 0.018572\n-0.022772 7.436162 0.001462\n-2.059691 -1.500513 7.317206\nLi B P O\n6 2 4 16\ndirect\n0.223922 0.865171 0.694319 Li\n0.776079 0.134829 0.305681 Li\n0.324564 0.514478 0.853247 Li\n0.675436 0.485523 0.146753 Li\n0.857290 0.472096 0.607167 Li\n0.142710 0.527905 0.392833 Li\n0.741456 0.040261 0.769775 B\n0.258545 0.959740 0.230225 B\n0.119622 0.252787 0.056009 P\n0.880378 0.747214 0.943991 P\n0.368395 0.214727 0.547117 P\n0.631605 0.785274 0.452883 P\n0.177561 0.063327 0.391747 O\n0.822440 0.936673 0.608253 O\n0.312232 0.407195 0.059080 O\n0.687769 0.592806 0.940920 O\n0.283630 0.081609 0.105923 O\n0.716371 0.918391 0.894077 O\n0.199356 0.371239 0.600519 O\n0.055829 0.810256 0.146224 O\n0.943103 0.307958 0.186600 O\n0.056897 0.692043 0.813400 O\n0.468422 0.111254 0.711990 O\n0.531578 0.888747 0.288009 O\n0.398416 0.725584 0.517788 O\n0.944171 0.189744 0.853776 O\n0.800645 0.628762 0.399481 O\n0.601584 0.274416 0.482212 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-O-P",
"density": 2.615383330789248,
"density_atomic": 0.09951536782689684,
"volume": 281.3635784244392,
"volume_molar": 6.051468121461685,
"formula_full": "Li6 B2 P4 O16",
"formula_reduced": "Li3B(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.629712970238096,
"spacegroup": 2
}
]
}