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{
"id": "jvasp-119721",
"created_at": "2022-09-04T14:38:51.829497Z",
"updated_at": "2022-09-04T14:38:51.829524Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n5.018082 0.008884 -0.000198\n0.820162 4.822157 1.450613\n-0.000705 -0.000202 5.798048\nLi V Cr O\n4 1 3 8\ndirect\n0.000560 0.996263 0.001865 Li\n0.499440 0.003737 0.248131 Li\n0.002844 0.000967 0.498494 Li\n0.497154 0.999034 0.751502 Li\n0.749999 0.499999 0.625000 V\n0.250295 0.499774 0.378208 Cr\n0.249704 0.500226 0.871793 Cr\n0.750000 0.499999 0.125000 Cr\n0.119866 0.276745 0.180569 O\n0.380133 0.723256 0.069431 O\n0.621801 0.267820 0.431582 O\n0.878197 0.732180 0.818418 O\n0.879049 0.731875 0.315504 O\n0.620950 0.268126 0.934496 O\n0.126750 0.264942 0.684111 O\n0.373249 0.735060 0.565888 O\n",
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{
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"structure_string": "Li2 Al2 P2 O10\n1.0\n4.911403 0.075074 -1.462992\n-1.309603 4.799401 -1.452666\n0.009067 -0.077657 6.958211\nLi Al P O\n2 2 2 10\ndirect\n0.259282 0.128716 0.745061 Li\n0.740718 0.871283 0.254938 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 -0.000000 Al\n0.325491 0.135457 0.243906 P\n0.674509 0.864541 0.756094 P\n0.143861 0.180502 0.387599 O\n0.856139 0.819496 0.612400 O\n0.072514 0.428155 0.749160 O\n0.927486 0.571843 0.250839 O\n0.642931 0.255055 0.378010 O\n0.357069 0.744943 0.621989 O\n0.242047 0.256890 0.065222 O\n0.757953 0.743109 0.934777 O\n0.308045 0.817287 0.148766 O\n0.691955 0.182711 0.851233 O\n",
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{
"id": "jvasp-120428",
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"updated_at": "2022-09-04T14:38:52.048491Z",
"structure_string": "Pr6 C2 Br10\n1.0\n7.535108 -0.022437 -1.008719\n-2.941333 8.114280 -2.868236\n-0.005585 0.015391 9.160583\nPr C Br\n6 2 10\ndirect\n0.888373 0.959048 0.237200 Pr\n0.111626 0.040952 0.762799 Pr\n0.023282 0.712383 0.915081 Pr\n0.976718 0.287617 0.084918 Pr\n0.599224 0.841222 0.796164 Pr\n0.400776 0.158777 0.203835 Pr\n0.906827 0.965659 0.954339 C\n0.093172 0.034341 0.045660 C\n0.097011 0.374335 0.817187 Br\n0.902989 0.625664 0.182812 Br\n0.165607 0.719196 0.628514 Br\n0.834393 0.280803 0.371485 Br\n0.734176 0.914453 0.530087 Br\n0.452904 0.814220 0.089331 Br\n0.265824 0.085547 0.469912 Br\n0.635932 0.517554 0.714749 Br\n0.547096 0.185779 0.910668 Br\n0.364068 0.482445 0.285250 Br\n",
"nsites": 18,
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{
"id": "jvasp-119583",
"created_at": "2022-09-04T14:38:52.233346Z",
"updated_at": "2022-09-04T14:38:52.233367Z",
"structure_string": "Nb9 Ir1 S20\n1.0\n6.731963 0.012384 1.011833\n3.137644 8.328547 1.756494\n0.020927 0.411473 10.713028\nNb Ir S\n9 1 20\ndirect\n0.500000 -0.000000 -0.000000 Nb\n0.708190 0.398049 0.394454 Nb\n0.571477 0.210516 0.220032 Nb\n0.291810 0.601951 0.605546 Nb\n0.193620 0.409523 0.412504 Nb\n0.900975 0.817926 0.819709 Nb\n0.099025 0.182074 0.180290 Nb\n0.806380 0.590476 0.587495 Nb\n0.428523 0.789484 0.779967 Nb\n0.000000 0.000000 0.000000 Ir\n0.148796 0.888940 0.629557 S\n0.045904 0.523173 0.769887 S\n0.335601 0.113129 0.371572 S\n0.546151 0.688010 0.426674 S\n0.453849 0.311989 0.573326 S\n0.664398 0.886870 0.628427 S\n0.954096 0.476827 0.230112 S\n0.750631 0.923916 0.167509 S\n0.851204 0.111060 0.370443 S\n0.250142 0.900305 0.167961 S\n0.164187 0.720320 0.971204 S\n0.045884 0.695619 0.426102 S\n0.441583 0.494909 0.230847 S\n0.954115 0.304380 0.573897 S\n0.749858 0.099694 0.832038 S\n0.656014 0.711404 0.968446 S\n0.835813 0.279680 0.028795 S\n0.249369 0.076084 0.832490 S\n0.343986 0.288596 0.031553 S\n0.558417 0.505091 0.769153 S\n",
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"density_atomic": 0.05029329238623162,
"volume": 596.5010158732987,
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"formula_full": "Nb9 Ir1 S20",
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{
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"created_at": "2022-09-04T14:38:52.353640Z",
"updated_at": "2022-09-04T14:38:52.353659Z",
"structure_string": "Li2 Cr3 P4 O14\n1.0\n6.083804 -0.194279 1.393519\n1.625937 5.941261 1.675023\n0.133101 -0.017847 7.327106\nLi Cr P O\n2 3 4 14\ndirect\n0.522434 0.007628 0.689334 Li\n0.477566 0.992371 0.310666 Li\n0.790560 0.511736 0.671624 Cr\n0.209440 0.488263 0.328376 Cr\n0.000000 0.000000 0.000000 Cr\n0.180189 0.752413 0.667248 P\n0.357804 0.318223 0.926143 P\n0.642196 0.681776 0.073857 P\n0.819811 0.247586 0.332753 P\n0.598136 0.299802 0.810385 O\n0.408710 0.797948 0.561856 O\n0.657292 0.716280 0.856843 O\n0.401863 0.700197 0.189615 O\n-0.009828 0.053094 0.260922 O\n0.009829 0.946906 0.739078 O\n0.925513 0.360339 0.443601 O\n0.254992 0.155900 0.871680 O\n0.074487 0.639660 0.556399 O\n0.787969 0.430673 0.131236 O\n0.591290 0.202051 0.438144 O\n0.342708 0.283719 0.143157 O\n0.745008 0.844099 0.128320 O\n0.212031 0.569326 0.868764 O\n",
"nsites": 23,
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"elements": [
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"density_atomic": 0.08641667456055019,
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"formula_full": "Li2 Cr3 P4 O14",
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},
{
"id": "jvasp-119711",
"created_at": "2022-09-04T14:38:52.250916Z",
"updated_at": "2022-09-04T14:38:52.250949Z",
"structure_string": "V2 Cu5 H4 O12\n1.0\n5.422348 0.035910 -0.007428\n0.086030 6.251940 0.361483\n0.059269 -0.030262 6.875830\nV Cu H O\n2 5 4 12\ndirect\n0.443464 0.191469 0.686456 V\n0.556537 0.808532 0.313544 V\n0.996659 0.847482 0.660986 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.003342 0.152518 0.339014 Cu\n0.499386 0.682431 0.826006 Cu\n0.500615 0.317569 0.173993 Cu\n0.205111 0.886464 0.009969 H\n0.803264 0.471974 0.649514 H\n0.794890 0.113537 0.990031 H\n0.196736 0.528027 0.350486 H\n0.149367 0.118744 0.597706 O\n0.833379 0.222051 0.086206 O\n0.165976 0.418682 0.253065 O\n0.389197 0.020001 0.196032 O\n0.615705 0.612739 0.146262 O\n0.384296 0.387261 0.853737 O\n0.372294 0.705345 0.492607 O\n0.850634 0.881256 0.402293 O\n0.610804 0.979999 0.803967 O\n0.834025 0.581318 0.746934 O\n0.627707 0.294655 0.507392 O\n0.166622 0.777949 0.913793 O\n",
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"formula_full": "V2 Cu5 H4 O12",
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{
"id": "jvasp-119720",
"created_at": "2022-09-04T14:38:52.288574Z",
"updated_at": "2022-09-04T14:38:52.288602Z",
"structure_string": "Li3 Mn5 O10\n1.0\n4.832032 0.005602 -1.007277\n-1.263590 4.623557 -1.804314\n0.051090 -0.035582 7.648920\nLi Mn O\n3 5 10\ndirect\n0.223755 0.927330 0.424302 Li\n0.500000 0.500000 0.500001 Li\n0.776243 0.072669 0.575697 Li\n0.107435 0.695817 0.692384 Mn\n-0.000001 0.500000 -0.000001 Mn\n0.692441 0.883796 0.895288 Mn\n0.307558 0.116206 0.104714 Mn\n0.892566 0.304185 0.307617 Mn\n0.658509 0.264845 0.055137 O\n0.779355 0.530195 0.762408 O\n0.545096 0.126302 0.334856 O\n0.454906 0.873701 0.665144 O\n0.036429 0.069258 0.855336 O\n0.341491 0.735154 0.944862 O\n0.119025 0.317433 0.539086 O\n0.880975 0.682566 0.460913 O\n0.220644 0.469804 0.237593 O\n0.963571 0.930744 0.144666 O\n",
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{
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"created_at": "2022-09-04T14:38:52.477303Z",
"updated_at": "2022-09-04T14:38:52.477322Z",
"structure_string": "H2 C2\n1.0\n4.012894 1.332367 -0.154910\n-1.843049 -2.494721 0.283932\n1.221912 1.571277 -4.159020\nH C\n2 2\ndirect\n0.007140 -0.328068 0.735220 H\n0.505011 -0.022272 0.063962 H\n0.505667 0.053004 0.322885 C\n0.006537 0.596727 0.476302 C\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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{
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"created_at": "2022-09-04T14:38:52.674889Z",
"updated_at": "2022-09-04T14:38:52.674917Z",
"structure_string": "Tl8 Cu2 Te2 O12\n1.0\n5.750879 0.055614 1.706718\n0.552734 8.103026 3.394754\n-0.004599 0.031457 9.249604\nTl Cu Te O\n8 2 2 12\ndirect\n0.919960 0.110293 0.797741 Tl\n0.080039 0.889707 0.202259 Tl\n0.873882 0.254073 0.345412 Tl\n0.126118 0.745928 0.654588 Tl\n0.273080 0.390073 0.465863 Tl\n0.726919 0.609927 0.534136 Tl\n0.509285 0.923939 0.763050 Tl\n0.490714 0.076062 0.236950 Tl\n0.776065 0.444511 0.944281 Cu\n0.223935 0.555489 0.055718 Cu\n0.658711 0.668342 0.135487 Te\n0.341288 0.331658 0.864512 Te\n0.631126 0.256300 0.953457 O\n0.270321 0.108234 0.920510 O\n0.729678 0.891766 0.079489 O\n0.536944 0.347283 0.652413 O\n0.463055 0.652717 0.347586 O\n0.837126 0.665973 0.920070 O\n0.162873 0.334028 0.079929 O\n0.937794 0.574612 0.228585 O\n0.062205 0.425388 0.771414 O\n0.402553 0.560158 0.833286 O\n0.597446 0.439842 0.166714 O\n0.368874 0.743700 0.046543 O\n",
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"formula_full": "Tl8 Cu2 Te2 O12",
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{
"id": "jvasp-116576",
"created_at": "2022-09-04T14:38:52.687600Z",
"updated_at": "2022-09-04T14:38:52.687633Z",
"structure_string": "K2 Zn4 P4 O16\n1.0\n4.987811 -0.213422 -1.033397\n-2.954170 8.080975 -0.185662\n-0.102669 1.034670 9.058944\nK Zn P O\n2 4 4 16\ndirect\n0.530902 0.821707 0.687977 K\n0.469097 0.178293 0.312023 K\n0.714435 0.863143 0.141072 Zn\n0.285564 0.136857 0.858928 Zn\n0.235911 0.527636 0.283689 Zn\n0.764088 0.472364 0.716310 Zn\n0.099191 0.755353 0.970503 P\n0.900809 0.244647 0.029497 P\n0.102513 0.306512 0.582788 P\n0.897486 0.693488 0.417212 P\n0.187285 0.230313 0.015549 O\n0.075181 0.129949 0.650947 O\n0.924818 0.870051 0.349053 O\n0.350979 0.441060 0.685241 O\n0.649020 0.558939 0.314758 O\n0.812714 0.769687 0.984450 O\n0.850423 0.687859 0.579817 O\n0.813375 0.330968 0.574663 O\n0.049889 0.597457 0.883701 O\n0.950111 0.402543 0.116298 O\n0.186624 0.669031 0.425337 O\n0.734033 0.094912 0.121258 O\n0.708316 0.249112 0.871944 O\n0.291683 0.750888 0.128055 O\n0.149576 0.312141 0.420182 O\n0.265966 0.905087 0.878741 O\n",
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"formula_full": "K2 Zn4 P4 O16",
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{
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"created_at": "2022-09-04T14:38:52.913558Z",
"updated_at": "2022-09-04T14:38:52.913594Z",
"structure_string": "Sr4 Zr3 Ti1 O12\n1.0\n5.762668 0.002107 0.003230\n0.003942 5.773380 0.002559\n0.001000 0.003594 8.173257\nSr Zr Ti O\n4 3 1 12\ndirect\n0.503347 0.024836 0.757614 Sr\n0.997074 0.521774 0.758053 Sr\n0.496653 0.975164 0.242387 Sr\n0.002926 0.478226 0.241947 Sr\n-0.000000 -0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Ti\n0.202912 0.702463 0.464673 O\n0.276405 0.237619 0.030386 O\n0.238307 0.723550 0.032275 O\n0.297768 0.202947 0.467452 O\n0.797088 0.297537 0.535328 O\n0.066473 0.984187 0.751088 O\n0.933527 0.015813 0.248913 O\n0.560363 0.509924 0.241084 O\n0.702232 0.797052 0.532549 O\n0.439637 0.490076 0.758916 O\n0.723595 0.762381 0.969614 O\n0.761693 0.276450 0.967725 O\n",
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"chemical_system": "O-Sr-Ti-Zr",
"density": 5.276185983580244,
"density_atomic": 0.0735497702231374,
"volume": 271.92471083626,
"volume_molar": 8.187844423891274,
"formula_full": "Sr4 Zr3 Ti1 O12",
"formula_reduced": "Sr4Zr3TiO12",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.569561453666667,
"spacegroup": 2
}
]
}