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{
"id": "jvasp-103976",
"created_at": "2022-09-04T14:37:03.877780Z",
"updated_at": "2022-09-04T14:37:03.877806Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.039981 -0.081997 -0.350977\n-0.866040 4.009591 0.038974\n-0.276020 0.092723 12.573411\nCd H C O\n1 12 8 4\ndirect\n0.100152 0.635724 0.176907 Cd\n0.704940 0.802351 0.545057 H\n0.187301 0.846526 0.936410 H\n0.614780 0.962891 0.904167 H\n0.948549 0.831818 0.743923 H\n0.365193 0.925842 0.705902 H\n0.835183 0.345680 0.647897 H\n0.124115 0.897686 0.507856 H\n0.076274 0.373895 0.845928 H\n0.495483 0.469130 0.808753 H\n0.585432 0.308510 0.449649 H\n0.012890 0.425014 0.417390 H\n0.251825 0.439713 0.609871 H\n0.500988 0.266644 0.022988 C\n0.395397 0.059915 0.921538 C\n0.282296 0.260877 0.825419 C\n0.159326 0.041114 0.725630 C\n0.918075 0.010645 0.528382 C\n0.804858 0.211574 0.432268 C\n0.699315 0.004821 0.330822 C\n0.041051 0.230414 0.628168 C\n0.326281 0.194023 0.102703 O\n0.439577 0.759090 0.329569 O\n0.874061 0.077429 0.251116 O\n0.760741 0.512360 0.024238 O\n",
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{
"id": "jvasp-98423",
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"structure_string": "Dy1 H9 C5 N2 O8\n1.0\n5.329491 3.524659 -1.894219\n-5.329491 3.524659 1.894219\n-0.024666 0.000000 6.533121\nDy H C N O\n1 9 5 2 8\ndirect\n0.998081 0.998081 0.000000 Dy\n0.203316 0.645984 0.398874 H\n0.645983 0.203316 0.601125 H\n0.496724 0.748010 0.525550 H\n0.748010 0.496724 0.474450 H\n0.805092 0.435602 0.892824 H\n0.435602 0.805093 0.107176 H\n0.083944 0.083945 0.500000 H\n0.447984 0.472710 0.821687 H\n0.472710 0.447984 0.178313 H\n0.473757 0.293484 0.298440 C\n0.293484 0.473757 0.701559 C\n0.928322 0.928322 0.500000 C\n0.457314 0.933708 0.955003 C\n0.933708 0.457314 0.044997 C\n0.331999 0.636550 0.528651 N\n0.636550 0.331999 0.471349 N\n0.018690 0.310736 0.130507 O\n0.310735 0.018690 0.869493 O\n0.984760 0.632535 0.122826 O\n0.632535 0.984760 0.877173 O\n0.837732 0.848226 0.668563 O\n0.848226 0.837732 0.331437 O\n0.099253 0.328791 0.732817 O\n0.328790 0.099253 0.267183 O\n",
"nsites": 25,
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],
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"formula_full": "Dy1 H9 C5 N2 O8",
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{
"id": "jvasp-98616",
"created_at": "2022-09-04T14:35:50.439646Z",
"updated_at": "2022-09-04T14:35:50.439672Z",
"structure_string": "Er1 H9 C5 N2 O8\n1.0\n5.292627 3.512781 -1.872938\n-5.292627 3.512781 1.872938\n-0.020797 -0.000000 6.501828\nEr H C N O\n1 9 5 2 8\ndirect\n0.998675 0.998675 0.000000 Er\n0.202554 0.647198 0.400124 H\n0.647198 0.202554 0.599876 H\n0.497231 0.748832 0.527166 H\n0.748831 0.497231 0.472835 H\n0.807412 0.439519 0.888671 H\n0.439519 0.807412 0.111329 H\n0.086293 0.086293 0.500000 H\n0.449172 0.470938 0.823005 H\n0.470938 0.449173 0.176995 H\n0.472652 0.293752 0.296867 C\n0.293751 0.472652 0.703133 C\n0.930270 0.930271 0.500000 C\n0.459355 0.934253 0.957060 C\n0.934253 0.459356 0.042940 C\n0.331842 0.636933 0.530153 N\n0.636933 0.331843 0.469847 N\n0.017638 0.310337 0.130045 O\n0.310337 0.017638 0.869955 O\n0.985214 0.635273 0.121578 O\n0.635273 0.985214 0.878422 O\n0.839615 0.849721 0.669582 O\n0.849721 0.839615 0.330418 O\n0.098894 0.327024 0.734717 O\n0.327024 0.098894 0.265283 O\n",
"nsites": 25,
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{
"id": "jvasp-112071",
"created_at": "2022-09-04T14:38:43.697758Z",
"updated_at": "2022-09-04T14:38:43.697787Z",
"structure_string": "H11 C13 N1\n1.0\n3.666180 0.090213 -1.242235\n-2.879892 5.437503 -2.312039\n0.108989 -0.542644 10.833502\nH C N\n11 13 1\ndirect\n0.511297 0.852667 0.325934 H\n0.537571 0.897970 0.562852 H\n0.801449 0.027523 0.020428 H\n0.573574 0.159948 0.201964 H\n0.618008 0.213001 0.444620 H\n0.349206 0.189163 0.584917 H\n0.628190 0.358446 0.060051 H\n0.323935 0.728295 0.087551 H\n0.861991 0.846747 0.184113 H\n0.803532 0.986224 0.787372 H\n0.357950 0.232512 0.819862 H\n0.577653 0.634065 0.938762 C\n0.551906 0.736254 0.486099 C\n0.702544 0.818227 0.791873 C\n0.532065 0.709718 0.349876 C\n0.574692 0.557653 0.523547 C\n0.581415 0.583613 0.665943 C\n0.557350 0.319734 0.280035 C\n0.459023 0.400343 0.814942 C\n0.580363 0.349902 0.416801 C\n0.459117 0.376020 0.681037 C\n0.699886 0.842131 0.924408 C\n0.572409 0.678831 0.085566 C\n0.531570 0.499481 0.243085 C\n0.501820 0.465699 0.104085 N\n",
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"density": 1.4132078755895123,
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"formula_full": "H11 C13 N1",
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},
{
"id": "jvasp-112796",
"created_at": "2022-09-04T14:38:43.450202Z",
"updated_at": "2022-09-04T14:38:43.450221Z",
"structure_string": "Ba5 Mn5 O15\n1.0\n5.535853 -0.016398 11.035322\n2.599842 4.887409 11.035322\n-0.027388 -0.016398 12.345981\nBa Mn O\n5 5 15\ndirect\n0.735590 0.735590 0.735592 Ba\n0.865926 0.865926 0.865927 Ba\n0.000000 0.000000 0.000000 Ba\n0.134074 0.134074 0.134074 Ba\n0.264409 0.264409 0.264409 Ba\n0.569216 0.569216 0.569217 Mn\n0.638975 0.638975 0.638976 Mn\n0.361024 0.361025 0.361025 Mn\n0.430783 0.430783 0.430784 Mn\n0.500000 0.500000 0.500000 Mn\n0.750262 0.308042 0.750263 O\n0.249737 0.691958 0.249738 O\n0.691957 0.249737 0.249738 O\n0.249737 0.249737 0.691958 O\n0.166994 0.615407 0.615408 O\n0.615407 0.615407 0.166995 O\n0.384592 0.833006 0.384593 O\n0.500000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.750262 0.750262 0.308043 O\n0.384592 0.384592 0.833006 O\n0.833005 0.384592 0.384593 O\n0.615407 0.166994 0.615408 O\n0.308042 0.750262 0.750263 O\n",
"nsites": 25,
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"elements": [
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"Mn",
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],
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"density_atomic": 0.07427824120920545,
"volume": 336.5723204132854,
"volume_molar": 8.107543557794505,
"formula_full": "Ba5 Mn5 O15",
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},
{
"id": "jvasp-119507",
"created_at": "2022-09-04T14:38:34.391216Z",
"updated_at": "2022-09-04T14:38:34.391242Z",
"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n12.201174 -0.016609 2.802072\n10.976355 5.336028 2.690034\n-0.003438 0.015026 5.492106\nBa Y Cu O\n4 2 6 13\ndirect\n0.162742 0.645754 0.837258 Ba\n0.645752 0.162742 0.354247 Ba\n0.837258 0.354247 0.162742 Ba\n0.354247 0.837258 0.645752 Ba\n0.000000 0.500000 -0.000000 Y\n0.499999 0.000000 0.500000 Y\n0.743372 0.256628 0.743372 Cu\n0.256628 0.743373 0.256627 Cu\n0.933364 0.430463 0.569537 Cu\n0.430463 0.933365 0.066634 Cu\n0.066635 0.569537 0.430463 Cu\n0.569536 0.066636 0.933365 Cu\n0.304281 0.848041 0.151958 O\n0.151959 0.695720 0.304280 O\n0.695719 0.151960 0.848041 O\n0.690164 0.690166 0.809835 O\n0.190165 0.190165 0.309835 O\n0.311510 0.311512 0.688489 O\n0.190927 0.190928 0.809073 O\n0.809834 0.809835 0.690165 O\n0.309835 0.309835 0.190165 O\n0.809072 0.809073 0.190927 O\n0.848040 0.304281 0.695719 O\n0.688489 0.688489 0.311511 O\n0.500000 0.500000 0.500000 O\n",
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],
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{
"id": "jvasp-116541",
"created_at": "2022-09-04T14:38:43.223994Z",
"updated_at": "2022-09-04T14:38:43.224021Z",
"structure_string": "Ho1 H9 C5 N2 O8\n1.0\n6.399039 0.092026 1.782611\n2.449456 5.912389 1.782611\n0.125725 0.085315 6.516054\nHo H C N O\n1 9 5 2 8\ndirect\n0.095247 0.904753 -0.000000 Ho\n0.890629 0.553032 0.399258 H\n0.446968 0.109371 0.600741 H\n0.596414 0.655019 0.526198 H\n0.344981 0.403586 0.473801 H\n0.644847 0.378448 0.822436 H\n0.621552 0.355153 0.177563 H\n0.656207 0.712279 0.109362 H\n0.287721 0.343792 0.890637 H\n0.008282 0.991719 0.500000 H\n0.164177 0.835824 0.500000 C\n0.159867 0.364592 0.043877 C\n0.635408 0.840133 0.956122 C\n0.620241 0.200143 0.297676 C\n0.799857 0.379759 0.702323 C\n0.761540 0.543251 0.529216 N\n0.456749 0.238460 0.470783 N\n0.994496 0.234431 0.733752 O\n0.765569 0.005504 0.266248 O\n0.244476 0.745062 0.331014 O\n0.254939 0.755524 0.668985 O\n0.459925 0.891043 0.877814 O\n0.108957 0.540075 0.122185 O\n0.075463 0.216916 0.130160 O\n0.783084 0.924537 0.869839 O\n",
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{
"id": "jvasp-112676",
"created_at": "2022-09-04T14:38:42.637649Z",
"updated_at": "2022-09-04T14:38:42.637670Z",
"structure_string": "K4 Ba1 Nb5 O15\n1.0\n8.785292 0.000396 2.349109\n6.904177 5.432651 2.349109\n0.001511 0.000523 7.046322\nK Ba Nb O\n4 1 5 15\ndirect\n0.599807 0.599807 0.598402 K\n0.200691 0.200691 0.200546 K\n0.799309 0.799309 0.799454 K\n0.400192 0.400192 0.401598 K\n0.000000 0.000000 0.000000 Ba\n0.201426 0.201426 0.696618 Nb\n0.798574 0.798574 0.303383 Nb\n0.397948 0.397947 0.900327 Nb\n0.000000 -0.000000 0.500000 Nb\n0.602052 0.602053 0.099673 Nb\n0.702084 0.198345 0.702119 O\n0.099168 0.602583 0.099345 O\n0.500000 0.000000 0.500000 O\n0.700089 0.700090 0.200224 O\n0.099326 0.099325 0.602836 O\n0.500000 0.500000 0.000000 O\n0.602583 0.099168 0.099345 O\n0.299911 0.299910 0.799776 O\n0.801655 0.297916 0.297881 O\n0.198345 0.702084 0.702119 O\n0.297916 0.801655 0.297881 O\n0.000000 0.500000 0.500000 O\n0.397417 0.900832 0.900655 O\n0.900674 0.900675 0.397164 O\n0.900832 0.397416 0.900655 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 4.929554676879178,
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"volume": 336.2619494390727,
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"formula_full": "K4 Ba1 Nb5 O15",
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},
{
"id": "jvasp-112221",
"created_at": "2022-09-04T14:38:46.907344Z",
"updated_at": "2022-09-04T14:38:46.907370Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.917629 -0.110511 -0.386702\n-1.141250 4.404507 -0.182024\n-0.063411 -0.085450 12.984944\nH Pb C O\n12 1 8 4\ndirect\n0.071794 0.922857 0.538900 H\n0.513399 0.945084 0.580000 H\n0.293741 0.809084 0.160737 H\n0.743273 0.835684 0.201531 H\n0.983715 0.392586 0.450904 H\n0.171712 0.857024 0.350151 H\n0.105687 0.338490 0.260669 H\n0.555156 0.371261 0.302289 H\n0.213616 0.283141 0.072447 H\n0.655207 0.305383 0.113570 H\n0.433262 0.419198 0.491670 H\n0.621208 0.889854 0.391756 H\n0.863535 0.114104 0.826218 Pb\n0.128078 0.637344 0.657810 C\n0.250680 0.780029 0.560183 C\n0.249677 0.555580 0.468989 C\n0.357722 0.721995 0.372488 C\n0.369189 0.506321 0.279943 C\n0.477304 0.672698 0.183440 C\n0.476331 0.448199 0.092264 C\n0.598984 0.590804 -0.005369 C\n0.229896 0.805198 0.745308 O\n0.923217 0.369133 0.652392 O\n0.497090 0.422912 0.907140 O\n0.803976 0.858961 0.000035 O\n",
"nsites": 25,
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"elements": [
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],
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{
"id": "jvasp-112195",
"created_at": "2022-09-04T14:38:45.478782Z",
"updated_at": "2022-09-04T14:38:45.478794Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.141402 0.072298 0.071405\n1.244016 4.368674 0.652907\n-0.214693 -0.066444 11.704138\nCd H C O\n1 12 8 4\ndirect\n0.947062 0.784493 0.192305 Cd\n0.682183 0.280819 0.580867 H\n0.842958 0.700625 0.896711 H\n0.455712 0.728919 0.959616 H\n0.531462 0.844224 0.696644 H\n0.153505 0.868311 0.768189 H\n0.090282 0.427345 0.660979 H\n0.577292 0.651690 0.499755 H\n0.755766 0.283732 0.786120 H\n0.369879 0.313434 0.852832 H\n0.255126 0.137536 0.474475 H\n0.064709 0.528211 0.415265 H\n0.014492 0.794184 0.580078 H\n0.834466 0.320451 0.022955 C\n0.669692 0.566470 0.923688 C\n0.542696 0.446389 0.822039 C\n0.360746 0.708941 0.728248 C\n0.470610 0.470357 0.538779 C\n0.305786 0.354831 0.442501 C\n0.530723 0.312709 0.340123 C\n0.214094 0.600921 0.626740 C\n0.761648 0.067320 0.027235 O\n0.755164 0.057354 0.340181 O\n0.491868 0.548254 0.261233 O\n0.032793 0.360921 0.098848 O\n",
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{
"id": "jvasp-112153",
"created_at": "2022-09-04T14:38:45.629284Z",
"updated_at": "2022-09-04T14:38:45.629336Z",
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"nsites": 25,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Zr",
"density": 2.2579031820157462,
"density_atomic": 0.1290554552604222,
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"volume_molar": 4.666320186037752,
"formula_full": "Zr1 H12 C8 O4",
"formula_reduced": "ZrH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-99031",
"created_at": "2022-09-04T14:36:32.613596Z",
"updated_at": "2022-09-04T14:36:32.613626Z",
"structure_string": "Na6 Be8 O11\n1.0\n5.209427 0.122083 -0.489621\n-1.773062 6.033550 -1.369951\n0.155024 -0.063613 8.304359\nNa Be O\n6 8 11\ndirect\n0.032128 0.257883 0.580608 Na\n0.220684 0.387220 0.000223 Na\n0.779316 0.612779 -0.000222 Na\n0.193003 0.768899 0.782225 Na\n0.806997 0.231101 0.217775 Na\n0.967872 0.742117 0.419392 Na\n0.466584 0.735881 0.254120 Be\n0.833132 0.024493 0.848097 Be\n0.166868 0.975507 0.151904 Be\n0.523502 0.863256 0.550606 Be\n0.476498 0.136744 0.449395 Be\n0.533416 0.264119 0.745880 Be\n0.444532 0.429011 0.363562 Be\n0.555468 0.570989 0.636438 Be\n0.259288 0.171969 0.311499 O\n0.362266 0.049452 0.612549 O\n0.574345 0.524233 0.218689 O\n0.425656 0.475767 0.781311 O\n0.330796 0.611653 0.491256 O\n0.784144 0.253371 0.852215 O\n0.000000 0.000000 0.000000 O\n0.740712 0.828031 0.688501 O\n0.637734 0.950548 0.387451 O\n0.669204 0.388347 0.508745 O\n0.215856 0.746629 0.147785 O\n",
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"elements": [
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],
"chemical_system": "Be-Na-O",
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"formula_full": "Na6 Be8 O11",
"formula_reduced": "Na6Be8O11",
"formula_anonymous": "A6B8C11",
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"spacegroup": 2
}
]
}