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{
"id": "jvasp-51364",
"created_at": "2022-09-04T14:37:10.239171Z",
"updated_at": "2022-09-04T14:37:10.239195Z",
"structure_string": "Na2 P2 H6 N2 O6\n1.0\n0.000000 5.785888 0.000058\n5.946822 0.000000 0.000000\n0.000000 -2.892915 -5.010744\nNa P H N O\n2 2 6 2 6\ndirect\n-0.000000 0.493971 0.000001 Na\n0.000000 0.993971 -0.000001 Na\n0.666668 0.805124 0.333333 P\n0.333331 0.305124 0.666666 P\n0.154525 0.668248 0.505045 H\n0.350518 0.668248 0.845472 H\n0.494953 0.668248 0.649480 H\n0.505046 0.168248 0.350519 H\n0.649481 0.168248 0.154527 H\n0.845474 0.168248 0.494953 H\n0.666667 0.106775 0.333333 N\n0.333332 0.606775 0.666666 N\n0.147885 0.245195 0.773434 O\n0.773433 0.745195 0.625546 O\n0.852114 0.745194 0.226565 O\n0.374452 0.745195 0.147886 O\n0.226566 0.245195 0.374453 O\n0.625547 0.245195 0.852113 O\n",
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{
"id": "jvasp-103812",
"created_at": "2022-09-04T14:36:51.521833Z",
"updated_at": "2022-09-04T14:36:51.521851Z",
"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.827502 0.027834 0.942208\n0.743944 5.992790 1.536424\n-0.160107 -0.292305 6.489792\nH C S N O\n6 6 2 2 2\ndirect\n0.261014 -0.031903 0.296225 H\n0.625742 0.540958 0.276430 H\n0.639041 0.717658 0.032562 H\n0.297443 0.547144 0.684348 H\n0.601463 0.150466 0.880014 H\n0.667714 0.142269 0.609654 H\n0.813449 0.832318 0.259921 C\n0.837822 0.396313 0.700928 C\n0.609422 0.258019 0.722528 C\n0.124995 0.262128 0.715063 C\n0.596458 0.717399 0.205705 C\n0.107326 0.704200 0.236080 C\n0.163953 0.452041 0.173745 S\n0.164643 0.986602 0.757072 S\n0.310178 0.812091 0.260382 N\n0.335756 0.378768 0.696417 N\n0.800947 0.599294 0.676322 O\n0.767132 0.017771 0.305732 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "H6 C6 S2 N2 O2",
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{
"id": "jvasp-98108",
"created_at": "2022-09-04T14:36:02.150917Z",
"updated_at": "2022-09-04T14:36:02.150944Z",
"structure_string": "Rb2 Pr2 P6 H2 O20\n1.0\n6.835510 -0.006821 1.928812\n0.386454 7.367973 2.160738\n0.004015 0.011222 8.709748\nRb Pr P H O\n2 2 6 2 20\ndirect\n0.296887 0.303216 0.971959 Rb\n0.703113 0.696783 0.028041 Rb\n0.728551 0.633691 0.508658 Pr\n0.271449 0.366308 0.491342 Pr\n0.821856 0.298678 0.346198 P\n0.831685 0.227540 0.818437 P\n0.168315 0.772460 0.181564 P\n0.356882 0.964248 0.353510 P\n0.178144 0.701321 0.653802 P\n0.643119 0.035751 0.646491 P\n0.811589 0.186250 0.083338 H\n0.188411 0.813749 0.916662 H\n0.632557 0.421850 0.372298 O\n0.041743 0.640526 0.570818 O\n0.701803 0.394163 0.766786 O\n0.298197 0.605836 0.233214 O\n0.905994 0.288237 0.170918 O\n0.950290 0.749662 0.236271 O\n0.374739 0.166106 0.311513 O\n0.788279 0.064172 0.748582 O\n0.539002 0.843749 0.328904 O\n0.367443 0.578149 0.627703 O\n0.094006 0.711763 0.829082 O\n0.211721 0.935827 0.251418 O\n0.766766 0.091140 0.455624 O\n0.625261 0.833894 0.688488 O\n0.049710 0.250338 0.763729 O\n0.460998 0.156250 0.671096 O\n0.958257 0.359474 0.429182 O\n0.758324 0.133674 0.008200 O\n0.233234 0.908860 0.544376 O\n0.241675 0.866326 -0.008200 O\n",
"nsites": 32,
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],
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"density_atomic": 0.07298189185473979,
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"volume_molar": 8.251554744547082,
"formula_full": "Rb2 Pr2 P6 H2 O20",
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{
"id": "jvasp-119322",
"created_at": "2022-09-04T14:38:50.788261Z",
"updated_at": "2022-09-04T14:38:50.788297Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n5.883186 0.173034 1.906492\n0.068207 5.885335 1.906492\n0.069843 0.071099 6.439344\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.104693 -0.104694 0.500000 Li\n0.321287 0.678712 -0.000000 Mn\n0.798207 0.559586 0.087641 P\n0.417676 0.582324 0.499999 P\n0.440413 0.201793 0.912357 P\n0.770735 0.229265 -0.000000 H\n0.644694 0.672398 0.933819 O\n0.299924 0.990024 0.000676 O\n0.380667 0.757772 0.627296 O\n0.674006 0.596893 0.338636 O\n0.696898 0.165035 0.876490 O\n0.834965 0.303101 0.123509 O\n0.403106 0.325994 0.661363 O\n0.242228 0.619333 0.372703 O\n0.009975 0.700076 -0.000677 O\n0.327601 0.355305 0.066180 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Li1 Mn1 P3 H1 O10",
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{
"id": "jvasp-48295",
"created_at": "2022-09-04T14:36:31.792529Z",
"updated_at": "2022-09-04T14:36:31.792549Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.660981 4.100991 -0.018650\n-4.660981 4.100991 0.018650\n-2.703889 0.000000 5.875068\nLi Mn P H O\n1 1 3 1 10\ndirect\n-0.110124 -0.110124 0.500000 Li\n0.679373 0.679373 -0.000000 Mn\n0.202683 0.560661 0.088634 P\n0.580768 0.580768 0.500000 P\n0.560661 0.202683 0.911366 P\n0.230922 0.230922 0.000000 H\n0.357236 0.673249 0.937732 O\n0.699550 0.990655 -0.001285 O\n0.618939 0.754574 0.628206 O\n0.326187 0.595520 0.339255 O\n0.305865 0.166869 0.877747 O\n0.166869 0.305865 0.122253 O\n0.595520 0.326187 0.660745 O\n0.754574 0.618939 0.371794 O\n0.990655 0.699550 0.001285 O\n0.673249 0.357236 0.062268 O\n",
"nsites": 16,
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"formula_full": "Li1 Mn1 P3 H1 O10",
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{
"id": "jvasp-96791",
"created_at": "2022-09-04T14:36:16.345077Z",
"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
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{
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"created_at": "2022-09-04T14:36:17.692197Z",
"updated_at": "2022-09-04T14:36:17.692221Z",
"structure_string": "Li1 V1 P3 H1 O10\n1.0\n4.659379 4.386331 0.094946\n-4.659379 4.386331 -0.094946\n-2.564361 0.000000 5.695354\nLi V P H O\n1 1 3 1 10\ndirect\n0.179685 0.179685 0.500000 Li\n0.655270 0.655270 -0.000000 V\n0.189225 0.548074 0.098343 P\n0.559890 0.559890 0.500000 P\n0.548074 0.189225 0.901656 P\n0.229971 0.229971 0.000000 H\n0.330886 0.652540 0.941731 O\n0.655216 0.968957 0.974625 O\n0.592943 0.705441 0.655588 O\n0.305180 0.581109 0.356960 O\n0.293559 0.184985 0.848292 O\n0.184985 0.293559 0.151707 O\n0.581109 0.305180 0.643039 O\n0.705441 0.592943 0.344411 O\n0.968957 0.655216 0.025374 O\n0.652540 0.330886 0.058269 O\n",
"nsites": 16,
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{
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"created_at": "2022-09-04T14:38:52.889466Z",
"updated_at": "2022-09-04T14:38:52.889488Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n7.186862 0.000000 0.000000\n-0.000000 5.122457 1.783193\n-0.000000 0.565291 8.699438\nLi V O F\n4 4 4 12\ndirect\n0.440297 0.703292 0.862826 Li\n0.059703 0.703292 0.362826 Li\n0.940297 0.296708 0.637174 Li\n0.559703 0.296709 0.137174 Li\n0.647899 0.844112 0.539351 V\n0.852101 0.844112 0.039351 V\n0.147899 0.155888 0.960649 V\n0.352101 0.155888 0.460648 V\n0.479860 0.025919 0.642040 O\n0.020140 0.025919 0.142040 O\n0.979860 0.974081 0.857960 O\n0.520140 0.974081 0.357960 O\n0.827766 0.078219 0.538851 F\n0.327766 0.921781 0.961149 F\n0.172234 0.921781 0.461149 F\n0.555744 0.538061 0.699841 F\n0.831066 0.631540 0.490685 F\n0.331066 0.368460 0.009315 F\n0.055744 0.461939 0.800159 F\n0.944256 0.538062 0.199841 F\n0.668933 0.631540 -0.009315 F\n0.168933 0.368460 0.509315 F\n0.444256 0.461939 0.300159 F\n0.672234 0.078220 0.038851 F\n",
"nsites": 24,
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"volume": 313.0199950189673,
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},
{
"id": "jvasp-119118",
"created_at": "2022-09-04T14:38:51.878105Z",
"updated_at": "2022-09-04T14:38:51.878123Z",
"structure_string": "Yb2 Cu2 Pb2 S6\n1.0\n6.861929 0.017465 0.000000\n-5.796163 3.672991 0.000000\n0.000000 0.000000 10.322352\nYb Cu Pb S\n2 2 2 6\ndirect\n-0.000060 0.000060 0.494599 Yb\n0.000060 -0.000060 0.994599 Yb\n0.473714 0.526285 0.244659 Cu\n0.526285 0.473714 0.744659 Cu\n0.755757 0.244242 0.244475 Pb\n0.244243 0.755757 0.744475 Pb\n0.073786 0.926214 0.244618 S\n0.926214 0.073784 0.744618 S\n0.359761 0.640238 0.417327 S\n0.640144 0.359854 0.571821 S\n0.359855 0.640144 0.071821 S\n0.640239 0.359760 0.917327 S\n",
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{
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"created_at": "2022-09-04T14:37:05.746211Z",
"updated_at": "2022-09-04T14:37:05.746234Z",
"structure_string": "Ag2 Hg2 As2 S6\n1.0\n6.461802 0.020222 -1.448880\n-3.587431 5.374536 -1.448880\n-0.019786 -0.037136 7.849230\nAg Hg As S\n2 2 2 6\ndirect\n0.016481 0.992314 0.252504 Ag\n0.992312 0.016480 0.752503 Ag\n0.658826 0.307890 0.228219 Hg\n0.307890 0.658826 0.728219 Hg\n0.323534 0.624226 0.209091 As\n0.624225 0.323534 0.709091 As\n0.972454 0.226824 0.051905 S\n0.226824 0.972455 0.551906 S\n0.815706 0.234209 0.513381 S\n0.566428 0.579906 0.577299 S\n0.579906 0.566429 0.077299 S\n0.234210 0.815707 0.013381 S\n",
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{
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"created_at": "2022-09-04T14:37:41.086755Z",
"updated_at": "2022-09-04T14:37:41.086780Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386453 0.000001 -0.000013\n-1.693226 2.932755 -0.000006\n-0.000138 -0.000177 36.159863\nTe Mo W Se\n2 2 2 6\ndirect\n0.666661 0.333374 0.416165 Te\n0.666666 0.333364 0.520874 Te\n0.333333 0.666635 0.096707 Mo\n0.666616 0.333305 0.277163 Mo\n0.333331 0.666703 0.468522 W\n0.666717 0.333362 0.660521 W\n0.333289 0.666643 0.322923 Se\n0.333389 0.666697 0.706415 Se\n0.666654 0.333285 0.051025 Se\n0.666676 0.333315 0.142449 Se\n0.333278 0.666636 0.231435 Se\n0.333374 0.666683 0.614550 Se\n",
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],
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{
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"created_at": "2022-09-04T14:37:40.566389Z",
"updated_at": "2022-09-04T14:37:40.566408Z",
"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"S",
"O",
"F"
],
"chemical_system": "F-Li-O-S",
"density": 2.3398662551138556,
"density_atomic": 0.07975844098556586,
"volume": 150.4542948898873,
"volume_molar": 7.550474514778751,
"formula_full": "Li2 S2 O6 F2",
"formula_reduced": "LiSO3F",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.47956346375,
"spacegroup": 12
}
]
}