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{
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{
"id": "jvasp-91324",
"created_at": "2022-09-04T14:36:19.805186Z",
"updated_at": "2022-09-04T14:36:19.805213Z",
"structure_string": "Nd8 W4 O24\n1.0\n5.417960 0.000000 0.000000\n0.000000 9.356748 0.000000\n0.000000 0.000000 10.240560\nNd W O\n8 4 24\ndirect\n0.525730 0.104122 0.963032 Nd\n0.474270 0.604122 0.536968 Nd\n0.974270 0.895878 0.463032 Nd\n0.530154 0.218937 0.368993 Nd\n0.030154 0.281063 0.631007 Nd\n0.469846 0.718937 0.131007 Nd\n0.969846 0.781064 0.868993 Nd\n0.025730 0.395878 0.036968 Nd\n0.042760 0.003853 0.148840 W\n0.457240 0.996147 0.648840 W\n0.957240 0.503853 0.351160 W\n0.542759 0.496147 0.851160 W\n0.191880 0.863304 0.678489 O\n0.691880 0.636696 0.321511 O\n0.808119 0.363304 0.821511 O\n0.308119 0.136696 0.178489 O\n0.671703 0.950455 0.786265 O\n0.171703 0.549545 0.213735 O\n0.246711 0.090103 0.509756 O\n0.312695 0.136441 0.760615 O\n0.746711 0.409897 0.490244 O\n0.753289 0.590103 0.990244 O\n0.253289 0.909897 0.009756 O\n0.720521 0.110539 0.564709 O\n0.220521 0.389461 0.435291 O\n0.279479 0.610540 0.935291 O\n0.828297 0.049545 0.286265 O\n0.779479 0.889461 0.064709 O\n0.065744 0.649900 0.476081 O\n0.434256 0.350101 0.976081 O\n0.934256 0.149899 0.023919 O\n0.187305 0.863559 0.260615 O\n0.687305 0.636441 0.739385 O\n0.812695 0.363559 0.239385 O\n0.565744 0.850101 0.523919 O\n0.328297 0.450455 0.713735 O\n",
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{
"id": "jvasp-95312",
"created_at": "2022-09-04T14:36:22.364218Z",
"updated_at": "2022-09-04T14:36:22.364244Z",
"structure_string": "Rb1 Na3 Li12 Si4 O16\n1.0\n5.840629 -0.000022 2.393559\n2.920275 7.706914 1.196804\n-0.002195 0.000026 8.328167\nRb Na Li Si O\n1 3 12 4 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Na\n0.750001 0.500001 0.500000 Na\n0.250001 0.500000 0.500000 Na\n0.148159 0.872923 0.340549 Li\n0.638370 0.872924 0.340551 Li\n0.851843 0.127077 0.659451 Li\n0.978918 0.659451 0.872925 Li\n0.925700 0.358869 0.789732 Li\n0.511295 0.340548 0.127075 Li\n0.361632 0.127076 0.659449 Li\n0.488706 0.659452 0.872924 Li\n0.284573 0.789732 0.641129 Li\n0.074302 0.641131 0.210268 Li\n0.715429 0.210269 0.358870 Li\n0.021084 0.340550 0.127074 Li\n0.424633 0.355280 0.795457 Si\n0.575369 0.644720 0.204542 Si\n0.779913 0.795457 0.644718 Si\n0.220089 0.204543 0.355281 Si\n0.106012 0.219484 0.568491 O\n0.674504 0.431510 0.219481 O\n0.325497 0.568490 0.780519 O\n0.893990 0.780516 0.431509 O\n0.161708 0.404154 0.272431 O\n0.838294 0.595846 0.727569 O\n0.434141 0.727567 0.404153 O\n0.522041 0.111126 0.280360 O\n0.633166 0.280357 0.888875 O\n0.802403 0.719642 0.111124 O\n0.366835 0.719643 0.111125 O\n0.477961 0.888874 0.719640 O\n0.197599 0.280358 0.888876 O\n0.086473 0.111126 0.280360 O\n0.565860 0.272433 0.595846 O\n0.913529 0.888874 0.719640 O\n",
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"density_atomic": 0.0960208212623999,
"volume": 374.9186845801014,
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"formula_full": "Rb1 Na3 Li12 Si4 O16",
"formula_reduced": "RbNa3Li12(SiO4)4",
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{
"id": "jvasp-26950",
"created_at": "2022-09-04T14:37:58.620100Z",
"updated_at": "2022-09-04T14:37:58.620121Z",
"structure_string": "Ho8 Ti12 Si16\n1.0\n7.054518 0.000000 0.000000\n0.000000 7.054518 -0.000000\n-0.000000 -0.000000 12.948117\nHo Ti Si\n8 12 16\ndirect\n0.340364 0.001655 0.466950 Ho\n0.498345 0.840364 0.716950 Ho\n0.501655 0.159636 0.216950 Ho\n0.840364 0.498345 0.283050 Ho\n0.159636 0.501655 0.783050 Ho\n0.659637 0.998346 0.966950 Ho\n0.001655 0.340364 0.533050 Ho\n0.998346 0.659637 0.033050 Ho\n0.992671 0.847061 0.624102 Ti\n0.007329 0.152940 0.124102 Ti\n0.347061 0.507329 0.374102 Ti\n0.652940 0.492671 0.874102 Ti\n0.507329 0.347061 0.625898 Ti\n0.847061 0.992671 0.375898 Ti\n0.152940 0.007329 0.875898 Ti\n0.672230 0.672230 0.500000 Ti\n0.827770 0.172230 0.750000 Ti\n0.172230 0.827770 0.250000 Ti\n0.327770 0.327770 0.000000 Ti\n0.492671 0.652940 0.125898 Ti\n0.708878 0.045173 0.564927 Si\n0.208878 0.454827 0.185073 Si\n0.791123 0.545174 0.685073 Si\n0.454827 0.208878 0.814927 Si\n0.545174 0.791123 0.314927 Si\n0.291122 0.954827 0.064927 Si\n0.869599 0.797491 0.816927 Si\n0.297491 0.630401 0.566927 Si\n0.797491 0.869599 0.183073 Si\n0.702509 0.369599 0.066927 Si\n0.630401 0.297491 0.433074 Si\n0.369599 0.702509 0.933074 Si\n0.202509 0.130401 0.683074 Si\n0.954827 0.291122 0.935073 Si\n0.130401 0.202509 0.316927 Si\n0.045173 0.708878 0.435073 Si\n",
"nsites": 36,
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"elements": [
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],
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"volume": 644.3788937494039,
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"formula_full": "Ho8 Ti12 Si16",
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},
{
"id": "jvasp-103877",
"created_at": "2022-09-04T14:36:52.316596Z",
"updated_at": "2022-09-04T14:36:52.316613Z",
"structure_string": "Sn1 H18 C10 O6\n1.0\n4.764775 -0.035648 0.676569\n-0.118911 6.205529 1.933976\n-0.069304 0.278991 10.276587\nSn H C O\n1 18 10 6\ndirect\n0.552879 0.590947 0.102814 Sn\n0.966829 0.645879 0.537914 H\n0.693821 0.606186 0.862320 H\n0.003065 0.723732 0.684844 H\n0.275542 0.063707 0.517029 H\n0.910375 0.058651 0.510000 H\n0.966255 0.990725 0.294201 H\n0.304534 0.876170 0.317516 H\n0.419390 0.078547 0.738001 H\n0.829369 0.554113 0.290905 H\n0.289095 0.376826 0.518794 H\n0.636578 0.377427 0.553271 H\n0.528161 0.739959 0.484559 H\n0.489331 0.675758 0.666724 H\n0.085747 0.235370 0.998078 H\n0.754388 0.119799 0.992646 H\n0.935277 0.378741 0.766408 H\n0.918515 0.116954 0.751793 H\n0.459323 0.287723 0.809433 H\n0.979904 0.127709 0.955976 C\n0.031626 0.219303 0.795557 C\n0.397692 0.646769 0.581461 C\n0.419053 0.405565 0.592090 C\n0.344054 0.240246 0.737833 C\n0.107897 0.979623 0.489277 C\n0.101036 0.739235 0.578698 C\n0.308275 0.216914 0.250071 C\n0.092888 0.903555 0.004848 C\n0.165055 0.003583 0.332959 C\n0.171614 0.396498 0.218963 O\n0.528563 0.533833 0.925801 O\n0.673602 0.651654 0.264772 O\n0.965099 0.741851 0.992333 O\n0.330792 0.884351 0.052256 O\n0.572484 0.229945 0.209211 O\n",
"nsites": 35,
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"density_atomic": 0.11607990003968587,
"volume": 301.5164553728428,
"volume_molar": 5.1879272448900515,
"formula_full": "Sn1 H18 C10 O6",
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},
{
"id": "jvasp-32013",
"created_at": "2022-09-04T14:38:08.998100Z",
"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
"nsites": 35,
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"elements": [
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],
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"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
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{
"id": "jvasp-60915",
"created_at": "2022-09-04T14:35:57.492777Z",
"updated_at": "2022-09-04T14:35:57.492793Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
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},
{
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"created_at": "2022-09-04T14:36:19.368073Z",
"updated_at": "2022-09-04T14:36:19.368085Z",
"structure_string": "Fe3 Pb8 F24\n1.0\n9.755077 2.713692 -2.700237\n-9.710386 2.815096 2.738474\n0.010565 0.022971 9.414152\nFe Pb F\n3 8 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.453212 0.540548 0.249665 Fe\n0.546788 0.459452 0.750334 Fe\n0.912730 0.081791 0.565209 Pb\n0.825433 0.176628 0.102224 Pb\n0.174567 0.823372 0.897775 Pb\n0.087270 0.918209 0.434790 Pb\n0.360848 0.625505 0.831548 Pb\n0.725409 0.283714 0.635379 Pb\n0.274591 0.716287 0.364621 Pb\n0.639153 0.374495 0.168451 Pb\n0.232729 0.153289 0.875141 F\n0.947276 0.125222 0.871649 F\n0.052725 0.874778 0.128350 F\n0.607752 0.501664 0.343250 F\n0.392248 0.498337 0.656749 F\n0.598423 0.775329 0.371837 F\n0.401578 0.224671 0.628162 F\n0.278574 0.301676 0.098486 F\n0.721426 0.698324 0.901513 F\n0.767271 0.846711 0.124858 F\n0.887066 0.245400 0.357220 F\n0.308660 0.583893 0.122703 F\n0.155308 0.239305 0.366261 F\n0.844692 0.760695 0.633738 F\n0.691340 0.416107 0.877296 F\n0.516074 0.972792 0.868631 F\n0.926959 0.558577 0.383009 F\n0.073042 0.441423 0.616990 F\n0.430010 0.070184 0.390009 F\n0.569991 0.929816 0.609990 F\n0.984071 0.530833 0.124948 F\n0.015929 0.469167 0.875051 F\n0.112935 0.754600 0.642779 F\n0.483927 0.027208 0.131368 F\n",
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],
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{
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"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
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],
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"formula_full": "Ti4 Mn1 P6 O24",
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{
"id": "jvasp-97660",
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