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{
"id": "jvasp-45896",
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"updated_at": "2022-09-04T14:38:04.862211Z",
"structure_string": "Li6 Fe1 Si2 O8\n1.0\n5.080147 0.023852 0.001581\n0.412677 5.446395 -0.060727\n1.158475 0.057122 6.059381\nLi Fe Si O\n6 1 2 8\ndirect\n0.847141 0.600868 0.190649 Li\n0.383923 0.737232 0.967435 Li\n0.229292 0.631413 0.391611 Li\n0.770710 0.368586 0.608389 Li\n0.616079 0.262766 0.032564 Li\n0.152862 0.399130 0.809351 Li\n0.500001 -0.000000 0.500000 Fe\n0.119802 0.197085 0.275057 Si\n0.880200 0.802913 0.724942 Si\n0.706116 0.067914 0.776699 O\n0.211000 0.785647 0.706616 O\n0.293886 0.932084 0.223300 O\n0.814572 0.711933 0.484288 O\n0.765945 0.588286 0.901921 O\n0.234058 0.411712 0.098078 O\n0.185430 0.288066 0.515711 O\n0.789003 0.214352 0.293383 O\n",
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{
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"updated_at": "2022-09-04T14:38:04.714687Z",
"structure_string": "Li5 Fe3 Ni2 O10\n1.0\n4.993068 0.013853 0.086265\n0.762489 5.023766 0.086759\n2.483239 2.249496 6.948832\nLi Fe Ni O\n5 3 2 10\ndirect\n0.499052 0.804256 0.417024 Li\n0.508880 0.608333 0.783549 Li\n-0.000000 0.500001 0.500000 Li\n0.491121 0.391668 0.216450 Li\n0.500948 0.195745 0.582975 Li\n0.500000 -0.000000 -0.000000 Fe\n0.008263 0.301659 0.894075 Fe\n0.991738 0.698343 0.105924 Fe\n-0.005116 0.104766 0.307532 Ni\n0.005116 0.895235 0.692468 Ni\n0.251922 0.318358 0.042556 O\n0.230652 0.924150 0.857818 O\n0.748079 0.681644 0.957444 O\n0.762186 0.864996 0.548315 O\n0.240002 0.763960 0.227648 O\n0.223917 0.537986 0.669844 O\n0.776084 0.462015 0.330156 O\n0.759999 0.236041 0.772351 O\n0.237814 0.135006 0.451684 O\n0.769348 0.075851 0.142181 O\n",
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"formula_full": "Li5 Fe3 Ni2 O10",
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{
"id": "jvasp-13381",
"created_at": "2022-09-04T14:38:04.869504Z",
"updated_at": "2022-09-04T14:38:04.869524Z",
"structure_string": "Na8 Ge4 Se10\n1.0\n7.060311 -0.017385 -0.005334\n1.146499 8.036302 0.009734\n3.497065 2.556672 9.804119\nNa Ge Se\n8 4 10\ndirect\n0.204156 -0.000171 0.592400 Na\n0.795844 0.000170 0.407601 Na\n0.912017 0.520033 0.685342 Na\n0.087983 0.479966 0.314658 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272645 0.490624 0.896321 Na\n0.727356 0.509375 0.103680 Na\n0.617828 0.840974 0.832688 Ge\n0.382173 0.159025 0.167312 Ge\n0.425718 0.842798 0.230517 Ge\n0.574282 0.157200 0.769483 Ge\n0.253749 0.246403 0.744217 Se\n0.054752 0.245785 0.154228 Se\n0.945249 0.754214 0.845772 Se\n0.647581 0.259118 0.947416 Se\n0.352419 0.740881 0.052584 Se\n0.839318 0.252006 0.568397 Se\n0.160683 0.747993 0.431603 Se\n0.537522 0.744877 0.668939 Se\n0.462479 0.255122 0.331062 Se\n0.746251 0.753596 0.255783 Se\n",
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"formula_full": "Na8 Ge4 Se10",
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{
"id": "jvasp-35204",
"created_at": "2022-09-04T14:38:04.929752Z",
"updated_at": "2022-09-04T14:38:04.929771Z",
"structure_string": "Na2 Ca2 P6 O18\n1.0\n6.781225 0.009538 0.023793\n0.894433 6.898208 -0.014634\n1.193652 0.703371 7.512943\nNa Ca P O\n2 2 6 18\ndirect\n0.460263 0.374036 0.344763 Na\n0.539735 0.625965 0.655237 Na\n0.013890 0.723687 0.637746 Ca\n0.986108 0.276313 0.362254 Ca\n0.385431 0.883813 0.277669 P\n0.194054 0.661859 0.047843 P\n0.614567 0.116188 0.722331 P\n0.164903 0.199961 0.726902 P\n0.835095 0.800040 0.273098 P\n0.805944 0.338141 0.952157 P\n0.243517 0.651953 0.850992 O\n0.340910 0.729255 0.428422 O\n0.659089 0.270745 0.571578 O\n0.312941 0.828776 0.099947 O\n0.687058 0.171224 0.900053 O\n0.216894 0.481763 0.172318 O\n0.783104 0.518238 0.827682 O\n0.756482 0.348047 0.149008 O\n0.624084 0.863018 0.208415 O\n0.039034 0.244019 0.918478 O\n0.832558 0.619279 0.403452 O\n0.167440 0.380722 0.596548 O\n0.681078 0.906948 0.697244 O\n0.375915 0.136982 0.791585 O\n0.918410 0.962032 0.340297 O\n0.081589 0.037969 0.659703 O\n0.960964 0.755981 0.081522 O\n0.318920 0.093052 0.302756 O\n",
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"volume": 351.26730100298994,
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"formula_full": "Na2 Ca2 P6 O18",
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{
"id": "jvasp-35177",
"created_at": "2022-09-04T14:38:05.209813Z",
"updated_at": "2022-09-04T14:38:05.209839Z",
"structure_string": "Mg2 S4 O14\n1.0\n4.912412 -0.049795 0.004557\n-2.008967 6.717178 -0.011725\n-0.653514 -0.575053 8.148945\nMg S O\n2 4 14\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.521834 0.652639 0.770617 S\n0.478166 0.347361 0.229384 S\n0.134156 0.254099 0.685742 S\n0.865844 0.745901 0.314258 S\n0.654454 0.851506 0.321462 O\n0.345546 0.148494 0.678539 O\n0.095522 0.804964 0.444800 O\n0.904478 0.195036 0.555200 O\n0.706435 0.514969 0.361118 O\n0.293565 0.485031 0.638882 O\n0.635670 0.321557 0.091900 O\n0.599124 0.822466 0.672813 O\n0.046879 0.270819 0.849394 O\n0.364329 0.678443 0.908101 O\n0.244190 0.428115 0.189457 O\n0.755809 0.571886 0.810544 O\n0.400875 0.177534 0.327188 O\n0.953121 0.729181 0.150606 O\n",
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"elements": [
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],
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"density": 2.483090158941905,
"density_atomic": 0.07460688907137297,
"volume": 268.07175917584397,
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"formula_full": "Mg2 S4 O14",
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"spacegroup": 2
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{
"id": "jvasp-47042",
"created_at": "2022-09-04T14:38:05.235780Z",
"updated_at": "2022-09-04T14:38:05.235789Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.936987 -0.012280 -0.015637\n1.226637 6.397921 -0.008743\n2.758430 2.635522 6.819575\nLi Ni O F\n4 6 2 12\ndirect\n0.316242 0.855821 0.468467 Li\n0.126164 0.301043 0.069490 Li\n0.873837 0.698957 0.930510 Li\n0.683759 0.144179 0.531532 Li\n0.781474 0.569613 0.655451 Ni\n0.925483 0.837172 0.220107 Ni\n0.352382 0.726055 0.931193 Ni\n0.647620 0.273945 0.068806 Ni\n0.074519 0.162828 0.779892 Ni\n0.218528 0.430386 0.344548 Ni\n0.068615 0.584993 0.136261 O\n0.931386 0.415006 0.863738 O\n0.539663 0.562959 0.133972 F\n0.095640 0.705700 0.436821 F\n0.460338 0.437041 0.866028 F\n0.626712 0.719543 0.438502 F\n0.771672 0.986783 0.000596 F\n0.173145 0.863522 0.727654 F\n0.323319 0.153458 0.269960 F\n0.676682 0.846542 0.730039 F\n0.826856 0.136478 0.272346 F\n0.228329 0.013217 0.999404 F\n0.373290 0.280457 0.561497 F\n0.904361 0.294300 0.563179 F\n",
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"formula_full": "Li4 Ni6 O2 F12",
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{
"id": "jvasp-40484",
"created_at": "2022-09-04T14:38:05.282622Z",
"updated_at": "2022-09-04T14:38:05.282646Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n-6.440623 -0.004211 0.002885\n0.919255 6.417258 0.001089\n-0.025472 -2.213333 -7.253344\nTb Sb O\n6 2 14\ndirect\n0.734735 0.463996 0.116987 Tb\n0.739411 0.475872 0.614873 Tb\n0.540641 0.995243 0.747894 Tb\n0.459358 0.004758 0.252106 Tb\n0.260588 0.524129 0.385127 Tb\n0.265263 0.536005 0.883013 Tb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.291295 0.932968 0.953134 O\n0.071138 0.331911 0.613124 O\n0.100900 0.073448 0.269066 O\n0.441660 0.646356 0.166353 O\n0.452402 0.637980 0.655701 O\n0.547597 0.362021 0.344299 O\n0.708704 0.067033 0.046866 O\n0.899098 0.926553 0.730934 O\n0.928861 0.668090 0.386876 O\n0.075041 0.321285 0.044483 O\n0.924958 0.678716 0.955517 O\n0.711043 0.065242 0.484348 O\n0.558338 0.353645 0.833647 O\n0.288955 0.934759 0.515652 O\n",
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"volume": 299.73997279924504,
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"formula_full": "Tb6 Sb2 O14",
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{
"id": "jvasp-45855",
"created_at": "2022-09-04T14:38:05.409011Z",
"updated_at": "2022-09-04T14:38:05.409031Z",
"structure_string": "Li2 Co2 Cu2 O8\n1.0\n5.563998 -0.010469 -0.010653\n2.725939 5.170304 0.335891\n2.732733 2.066140 4.922343\nLi Co Cu O\n2 2 2 8\ndirect\n0.500001 0.499999 0.000000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264806 0.209242 0.713170 O\n0.748463 0.775213 0.722250 O\n0.274714 0.753757 0.703697 O\n0.188906 0.788131 0.284423 O\n0.811095 0.211868 0.715577 O\n0.725286 0.246242 0.296303 O\n0.251537 0.224786 0.277749 O\n0.735195 0.790757 0.286830 O\n",
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{
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"created_at": "2022-09-04T14:38:05.554826Z",
"updated_at": "2022-09-04T14:38:05.554851Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.939422 -0.171251 0.017274\n-1.049742 -5.030730 -0.128996\n-1.719636 0.161524 -5.674280\nLi Fe P O\n2 2 2 8\ndirect\n0.725411 0.688619 0.039841 Li\n0.274590 0.311381 -0.039840 Li\n0.012151 0.790319 0.623128 Fe\n-0.012152 0.209682 0.376873 Fe\n0.345815 0.808092 0.228402 P\n0.654184 0.191909 0.771599 P\n0.206347 0.631225 0.398868 O\n0.317107 0.147955 0.684183 O\n0.728638 0.326501 0.014956 O\n0.239555 0.076259 0.202212 O\n0.760445 0.923742 0.797789 O\n0.271363 0.673499 -0.014955 O\n0.682893 0.852045 0.315818 O\n0.793653 0.368776 0.601133 O\n",
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],
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"spacegroup": 2
},
{
"id": "jvasp-31854",
"created_at": "2022-09-04T14:38:05.563360Z",
"updated_at": "2022-09-04T14:38:05.563388Z",
"structure_string": "Cu1 H12 N10 O8\n1.0\n5.873165 -0.106909 -2.341268\n-3.577144 6.453497 -0.942728\n0.002587 0.023094 7.469761\nCu H N O\n1 12 10 8\ndirect\n0.000000 0.500000 0.000000 Cu\n0.744169 0.659992 0.078978 H\n0.135191 0.877810 0.966616 H\n0.255831 0.340007 0.921021 H\n0.857014 0.579422 0.273695 H\n0.007865 0.307123 0.256561 H\n0.303725 0.781375 0.907620 H\n0.142986 0.420577 0.726304 H\n0.864809 0.122190 0.033384 H\n0.992135 0.692877 0.743438 H\n0.696276 0.218625 0.092380 H\n0.948307 0.193709 0.739534 H\n0.051694 0.806290 0.260466 H\n0.593979 0.812545 0.392890 N\n0.489872 0.251814 0.336332 N\n0.510128 0.748186 0.663667 N\n0.121444 0.742807 0.895747 N\n0.671414 0.876327 0.599546 N\n0.904489 0.653708 0.175574 N\n0.878556 0.257192 0.104252 N\n0.406021 0.187455 0.607109 N\n0.095512 0.346292 0.824425 N\n0.328587 0.123672 0.400453 N\n0.611214 0.799450 0.856271 O\n0.388786 0.200550 0.143729 O\n0.719964 0.395696 0.449667 O\n0.451478 0.625273 0.281914 O\n0.548522 0.374727 0.718085 O\n0.280036 0.604304 0.550333 O\n0.695442 0.958441 0.331805 O\n0.304558 0.041558 0.668195 O\n",
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"elements": [
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],
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"density": 2.0337836430787326,
"density_atomic": 0.11046721805824798,
"volume": 280.62623957502115,
"volume_molar": 5.4515184376459995,
"formula_full": "Cu1 H12 N10 O8",
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{
"id": "jvasp-42275",
"created_at": "2022-09-04T14:38:05.598126Z",
"updated_at": "2022-09-04T14:38:05.598147Z",
"structure_string": "Li2 Co4 O3 F8\n1.0\n4.889875 0.020535 -0.108311\n-0.715687 6.162617 -0.058410\n-1.759312 -2.369838 6.169885\nLi Co O F\n2 4 3 8\ndirect\n0.677061 0.198544 0.412367 Li\n0.322938 0.801457 0.587634 Li\n0.898491 0.249134 0.970822 Co\n0.339208 0.372155 0.778797 Co\n0.660792 0.627847 0.221204 Co\n0.101508 0.750866 0.029179 Co\n0.728834 0.526374 0.951564 O\n0.271166 0.473627 0.048437 O\n-0.000000 0.000001 0.000000 O\n0.051519 0.802264 0.333622 F\n0.468057 0.106149 0.815369 F\n0.948480 0.197737 0.666379 F\n0.379354 0.282892 0.506242 F\n0.797340 0.366048 0.254369 F\n0.202659 0.633953 0.745632 F\n0.620646 0.717110 0.493759 F\n0.531942 0.893852 0.184632 F\n",
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"elements": [
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],
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"density": 4.057848891602645,
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"volume": 183.98386083207038,
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"formula_full": "Li2 Co4 O3 F8",
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"formula_anonymous": "A2B3C4D8",
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"spacegroup": 2
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{
"id": "jvasp-11687",
"created_at": "2022-09-04T14:38:05.786523Z",
"updated_at": "2022-09-04T14:38:05.786550Z",
"structure_string": "Fe2 P2 O7\n1.0\n4.598571 0.035111 0.072468\n-0.813648 5.148980 0.031369\n-0.771834 -1.405187 5.164821\nFe P O\n2 2 7\ndirect\n0.540486 0.604527 0.309874 Fe\n0.517780 0.257864 0.690390 Fe\n0.125011 0.715678 0.784197 P\n0.933439 0.146701 0.215616 P\n0.826016 0.551683 0.627364 O\n0.308895 0.866840 0.628071 O\n0.308337 0.549382 0.921280 O\n0.029248 0.931616 0.999512 O\n0.232439 0.310442 0.372663 O\n0.749742 0.995091 0.371458 O\n0.750006 0.313273 0.078977 O\n",
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"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.855744732222102,
"density_atomic": 0.0894217135256379,
"volume": 123.01262821189637,
"volume_molar": 6.734539657723518,
"formula_full": "Fe2 P2 O7",
"formula_reduced": "Fe2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.0986096818181816,
"spacegroup": 2
}
]
}