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{
"id": "jvasp-120560",
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"structure_string": "Ba10 Sn4 N12\n1.0\n6.634779 0.042261 -0.849663\n-4.016894 6.054356 0.000000\n-0.089552 -0.059415 14.638233\nBa Sn N\n10 4 12\ndirect\n0.096004 0.772775 0.991991 Ba\n0.903997 0.676772 0.508009 Ba\n0.903997 0.227225 0.008009 Ba\n0.096003 0.323228 0.491991 Ba\n0.315426 0.069282 0.713211 Ba\n0.684575 0.753857 0.786789 Ba\n0.684575 0.930718 0.286789 Ba\n0.315426 0.246143 0.213211 Ba\n0.000000 0.375269 0.750000 Ba\n0.000001 0.624731 0.250000 Ba\n0.558092 0.664795 0.074944 Sn\n0.441909 0.106703 0.425056 Sn\n0.558092 0.893297 0.574944 Sn\n0.441909 0.335204 0.925056 Sn\n0.392219 0.779308 0.432765 N\n0.902922 0.973946 0.624326 N\n0.097079 0.071025 0.875674 N\n0.097079 0.026053 0.375674 N\n0.902922 0.928975 0.124326 N\n0.288462 0.693719 0.653635 N\n0.711539 0.405257 0.846365 N\n0.711539 0.306281 0.346365 N\n0.288462 0.594742 0.153635 N\n0.607782 0.220692 0.567235 N\n0.392218 0.612909 0.932765 N\n0.607782 0.387090 0.067235 N\n",
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{
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"structure_string": "V2 Co6 As2 O16\n1.0\n6.474510 0.092014 -0.018527\n3.744409 5.282722 -0.018527\n-0.035971 -0.018919 8.291667\nV Co As O\n2 6 2 16\ndirect\n0.625846 0.625844 0.883394 V\n0.374155 0.374155 0.116606 V\n0.500001 0.499999 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.884342 0.367828 0.249611 Co\n0.632171 0.115658 0.750389 Co\n0.115659 0.632170 0.750389 Co\n0.367830 0.884341 0.249611 Co\n0.131482 0.131482 0.616269 As\n0.868519 0.868517 0.383731 As\n0.365911 0.879853 0.497666 O\n0.120147 0.634089 0.502334 O\n0.377656 0.857882 0.004574 O\n0.142118 0.622345 0.995425 O\n0.634090 0.120146 0.502334 O\n0.879854 0.365909 0.497666 O\n0.990699 0.990697 0.251139 O\n0.753425 0.753423 0.770383 O\n0.502357 0.502356 0.746793 O\n0.497644 0.497643 0.253206 O\n0.246576 0.246576 0.229616 O\n0.857883 0.377654 0.004574 O\n0.254143 0.254142 0.738226 O\n0.745858 0.745857 0.261773 O\n0.009302 0.009301 0.748861 O\n0.622346 0.142117 0.995425 O\n",
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{
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"created_at": "2022-09-04T14:38:51.691731Z",
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"structure_string": "Ca10 Rh4 N12\n1.0\n5.903544 -0.051268 -1.228674\n-3.647906 5.507141 0.000000\n-0.222819 -0.147594 12.008015\nCa Rh N\n10 4 12\ndirect\n-0.000000 0.394266 0.750000 Ca\n-0.000000 0.605735 0.250000 Ca\n0.118069 0.805898 0.000354 Ca\n0.881929 0.687828 0.499646 Ca\n0.881930 0.194102 -0.000354 Ca\n0.118069 0.312172 0.500355 Ca\n0.331327 0.049492 0.734588 Ca\n0.668672 0.718165 0.765413 Ca\n0.668672 0.950509 0.265413 Ca\n0.331326 0.281835 0.234587 Ca\n0.524895 0.692247 0.035984 Rh\n0.475103 0.167352 0.464017 Rh\n0.524895 0.832648 0.535984 Rh\n0.475103 0.307753 0.964017 Rh\n0.103544 -0.002293 0.374612 N\n0.265310 0.682471 0.628592 N\n0.734688 0.417160 0.871409 N\n0.734688 0.317530 0.371409 N\n0.265310 0.582840 0.128591 N\n0.574434 0.348442 0.607603 N\n0.425564 0.774007 0.892398 N\n0.425564 0.651558 0.392397 N\n0.574434 0.225994 0.107603 N\n0.896455 0.002293 0.625388 N\n0.103544 0.105838 0.874613 N\n0.896454 0.894162 0.125388 N\n",
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{
"id": "jvasp-119049",
"created_at": "2022-09-04T14:38:51.453918Z",
"updated_at": "2022-09-04T14:38:51.453927Z",
"structure_string": "U8 Ni1 Se17\n1.0\n8.078236 0.004279 1.447473\n3.345879 7.352755 1.447473\n-0.003816 -0.002457 10.817627\nU Ni Se\n8 1 17\ndirect\n0.820351 0.305469 0.296795 U\n0.305469 0.820349 0.296795 U\n0.179650 0.694531 0.703205 U\n0.694531 0.179650 0.703205 U\n0.201216 0.201216 0.545199 U\n0.798784 0.798783 0.454801 U\n0.679835 0.679834 0.985089 U\n0.320165 0.320165 0.014911 U\n0.000000 0.000000 0.000000 Ni\n0.520593 0.520592 0.830128 Se\n0.702954 0.702953 0.243147 Se\n0.297046 0.297046 0.756853 Se\n0.947984 0.947983 0.222224 Se\n0.052016 0.052016 0.777776 Se\n0.783130 0.783128 0.722547 Se\n0.216871 0.216871 0.277453 Se\n0.564994 0.181604 0.462604 Se\n0.052547 0.676775 0.975691 Se\n0.323225 0.947452 0.024309 Se\n0.947453 0.323224 0.024309 Se\n0.479407 0.479407 0.169872 Se\n0.181604 0.564993 0.462604 Se\n0.435007 0.818395 0.537396 Se\n0.818396 0.435006 0.537396 Se\n0.676776 0.052547 0.975691 Se\n-0.000000 -0.000000 0.500000 Se\n",
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{
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"created_at": "2022-09-04T14:38:45.569981Z",
"updated_at": "2022-09-04T14:38:45.569999Z",
"structure_string": "Hg2 P4 Pd4 O16\n1.0\n8.536299 0.006038 4.878380\n6.432556 5.613436 1.838143\n-0.001173 0.003126 6.716523\nHg P Pd O\n2 4 4 16\ndirect\n0.750000 0.750001 0.749999 Hg\n0.500000 0.500001 0.500000 Hg\n0.955033 0.955035 0.544966 P\n0.544966 0.544968 0.955033 P\n0.294966 0.294967 0.705033 P\n0.705033 0.705035 0.294966 P\n0.625000 0.125000 0.125000 Pd\n0.125000 0.125000 0.125000 Pd\n0.125000 0.625001 0.125000 Pd\n0.125000 0.125001 0.625000 Pd\n0.123852 0.897828 0.600706 O\n0.872386 0.649295 0.352172 O\n0.126147 0.352174 0.649293 O\n0.897827 0.123853 0.377614 O\n0.600706 0.377614 0.123852 O\n0.377614 0.600708 0.897826 O\n0.171419 0.532708 0.824589 O\n0.778717 0.425411 0.717292 O\n0.824589 0.471284 0.171419 O\n0.532707 0.171420 0.471283 O\n0.078581 0.717294 0.425410 O\n0.649293 0.872387 0.126147 O\n0.425410 0.778718 0.078580 O\n0.717292 0.078582 0.778717 O\n0.471282 0.824591 0.532707 O\n0.352173 0.126148 0.872386 O\n",
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"structure_string": "Ni6 P4 O16\n1.0\n4.700323 0.000000 0.000000\n0.000000 5.811731 -0.137862\n0.000000 -0.041057 10.127187\nNi P O\n6 4 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.985146 0.244301 0.273260 Ni\n0.485146 0.755698 0.226741 Ni\n0.514852 0.244301 0.773260 Ni\n0.014854 0.755698 0.726740 Ni\n0.500000 0.500000 0.500000 Ni\n0.422215 0.248157 0.093974 P\n0.922216 0.751843 0.406026 P\n0.577785 0.751843 0.906026 P\n0.077785 0.248157 0.593975 P\n0.752125 0.264621 0.600087 O\n0.193291 0.254341 0.450465 O\n0.693291 0.745658 0.049535 O\n0.235419 0.466500 0.662435 O\n0.747873 0.264622 0.100087 O\n0.806709 0.745658 0.549535 O\n0.306709 0.254340 0.950465 O\n0.296844 0.047326 0.171889 O\n0.796844 0.952673 0.328111 O\n0.703154 0.952671 0.828111 O\n0.203154 0.047326 0.671890 O\n0.264582 0.466500 0.162435 O\n0.764582 0.533500 0.337565 O\n0.735419 0.533500 0.837565 O\n0.247873 0.735377 0.399914 O\n0.252125 0.735377 0.899913 O\n",
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"structure_string": "K12 Pb4 O10\n1.0\n6.357996 -0.020753 0.664292\n0.109437 7.470440 1.471097\n-0.008186 -0.025274 12.495587\nK Pb O\n12 4 10\ndirect\n0.781015 0.701710 0.124766 K\n0.588796 0.867219 0.625940 K\n0.411204 0.132782 0.374060 K\n0.218985 0.298291 0.875234 K\n0.435440 0.609904 0.364773 K\n0.564561 0.390096 0.635228 K\n0.920242 0.407940 0.384289 K\n0.079759 0.592060 0.615711 K\n0.315826 0.950149 0.122717 K\n0.684174 0.049852 0.877283 K\n0.304481 0.484735 0.123597 K\n0.695519 0.515266 0.876403 K\n0.915370 0.873001 0.355346 Pb\n0.237098 0.788747 0.865368 Pb\n0.762903 0.211254 0.134632 Pb\n0.084631 0.127000 0.644655 Pb\n0.646288 0.946705 0.244271 O\n0.353712 0.053296 0.755729 O\n0.516236 0.243799 0.024111 O\n0.483764 0.756202 0.975889 O\n0.746163 0.673840 0.480771 O\n0.253837 0.326161 0.519229 O\n0.622256 0.385212 0.242835 O\n0.377745 0.614789 0.757165 O\n0.084016 0.693395 0.258013 O\n0.915984 0.306606 0.741987 O\n",
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"structure_string": "Ca2 As2 H10 O12\n1.0\n6.219237 -0.000000 0.039075\n-3.109618 8.637894 -0.019538\n-2.706029 0.000000 5.291554\nCa As H O\n2 2 10 12\ndirect\n0.224396 0.684516 0.222449 Ca\n0.539880 0.315483 0.722449 Ca\n0.509321 0.624744 0.909596 As\n0.884577 0.375255 0.409596 As\n0.923902 0.868399 0.230212 H\n0.237039 0.284184 0.221050 H\n0.702252 0.650996 0.323257 H\n0.221440 0.787363 0.710293 H\n0.051254 0.349003 0.823258 H\n0.055503 0.131601 0.730212 H\n0.434078 0.212636 0.210293 H\n0.173130 0.009525 0.266395 H\n-0.047145 0.715815 0.721050 H\n0.163604 -0.009525 0.766394 H\n0.896680 0.266170 0.697393 O\n0.775451 0.509605 0.460753 O\n0.323594 0.205069 0.297907 O\n0.630510 0.733830 0.197393 O\n0.437374 0.748530 0.663487 O\n0.188764 0.439878 0.438651 O\n0.265847 0.490395 0.960753 O\n0.097062 0.895331 0.243409 O\n0.118524 0.794930 0.797906 O\n0.748885 0.560121 0.938650 O\n0.201731 0.104668 0.743408 O\n0.688845 0.251470 0.163487 O\n",
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"created_at": "2022-09-04T14:36:13.490814Z",
"updated_at": "2022-09-04T14:36:13.490844Z",
"structure_string": "Mn2 Nb4 Zn4 O16\n1.0\n5.255548 0.027531 0.063106\n-0.008589 5.573771 -1.716366\n0.170201 -0.027661 9.817729\nMn Nb Zn O\n2 4 4 16\ndirect\n0.250000 0.376839 -0.000000 Mn\n0.750000 0.623161 -0.000000 Mn\n0.254289 0.945916 0.218754 Nb\n0.745711 0.054083 0.781246 Nb\n0.754289 0.272838 0.218754 Nb\n0.245711 0.727162 0.781246 Nb\n0.263777 0.119553 0.564455 Zn\n0.236223 0.555098 0.435545 Zn\n0.736223 0.880447 0.435545 Zn\n0.763777 0.444902 0.564455 Zn\n0.555666 0.729960 0.650563 O\n0.944334 0.079397 0.349437 O\n0.869582 0.551475 0.383449 O\n0.099992 0.192773 0.124370 O\n0.369581 0.831973 0.383449 O\n0.055666 0.920603 0.650563 O\n0.444334 0.270040 0.349437 O\n0.067385 0.675244 0.106332 O\n0.432615 0.568912 0.893668 O\n0.932615 0.324756 0.893668 O\n0.567385 0.431088 0.106332 O\n0.599992 0.931597 0.124370 O\n0.900008 0.807227 0.875630 O\n0.400008 0.068403 0.875630 O\n0.130418 0.448524 0.616551 O\n0.630419 0.168026 0.616551 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Zn",
"O"
],
"chemical_system": "Mn-Nb-O-Zn",
"density": 5.775214736853365,
"density_atomic": 0.09050472501426346,
"volume": 287.2778188752292,
"volume_molar": 6.653951778816981,
"formula_full": "Mn2 Nb4 Zn4 O16",
"formula_reduced": "MnNb2Zn2O8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.8010649877984086,
"spacegroup": 15
},
{
"id": "jvasp-95271",
"created_at": "2022-09-04T14:36:18.126377Z",
"updated_at": "2022-09-04T14:36:18.126402Z",
"structure_string": "Cr10 S16\n1.0\n0.000000 6.684612 0.000000\n-0.084250 0.000000 10.909731\n5.653279 -3.342306 -0.124827\nCr S\n10 16\ndirect\n0.000003 -0.000001 0.000005 Cr\n0.957536 0.247355 0.500863 Cr\n0.042463 0.752647 0.499135 Cr\n0.456671 0.752647 0.499135 Cr\n0.524472 0.234232 0.048946 Cr\n0.543326 0.247355 0.500863 Cr\n0.976994 0.257437 0.953991 Cr\n0.023004 0.742560 0.046008 Cr\n0.500000 0.500000 0.000001 Cr\n0.475526 0.765770 0.951053 Cr\n0.662887 0.627346 0.828750 S\n0.835597 0.878012 0.168726 S\n0.666872 0.121986 0.831273 S\n0.164400 0.121986 0.831273 S\n0.337108 0.372654 0.171249 S\n0.834141 0.372654 0.171249 S\n0.165860 0.627346 0.828750 S\n0.172494 0.608152 0.344988 S\n0.674581 0.102305 0.349163 S\n0.341395 0.348088 0.682792 S\n0.658607 0.651909 0.317214 S\n0.333129 0.878012 0.168726 S\n0.827506 0.391849 0.655014 S\n0.158362 0.144278 0.316723 S\n0.325417 0.897699 0.650837 S\n0.841639 0.855718 0.683280 S\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 4.161340314156054,
"density_atomic": 0.06307492494199295,
"volume": 412.2081797784299,
"volume_molar": 9.547598773265731,
"formula_full": "Cr10 S16",
"formula_reduced": "Cr5S8",
"formula_anonymous": "A5B8",
"energy_above_hull": 3.637741307692308,
"spacegroup": 12
}
]
}