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{
"id": "jvasp-116661",
"created_at": "2022-09-04T14:38:44.730565Z",
"updated_at": "2022-09-04T14:38:44.730592Z",
"structure_string": "Pr6 Cu8 P8 O3\n1.0\n13.586911 -0.005979 0.000000\n-12.410471 5.530317 0.000000\n0.000000 0.000000 5.649060\nPr Cu P O\n6 8 8 3\ndirect\n0.685769 0.786274 0.736016 Pr\n0.213727 0.314231 0.263984 Pr\n0.786273 0.685769 0.263984 Pr\n0.314231 0.213727 0.736016 Pr\n0.500000 -0.000000 0.249992 Pr\n0.000000 0.500000 0.750007 Pr\n0.844216 0.155784 -0.000000 Cu\n0.346586 0.653415 -0.000000 Cu\n0.846654 0.153346 0.500000 Cu\n0.347466 0.652535 0.500000 Cu\n0.153346 0.846655 0.500000 Cu\n0.155784 0.844216 -0.000000 Cu\n0.652534 0.347466 0.500000 Cu\n0.653415 0.346585 -0.000000 Cu\n0.861544 0.651380 0.756709 P\n0.348620 0.138456 0.243291 P\n0.651380 0.861544 0.243291 P\n0.138456 0.348620 0.756709 P\n0.542981 0.954712 0.748142 P\n0.045289 0.457019 0.251858 P\n0.954711 0.542981 0.251858 P\n0.457019 0.045289 0.748142 P\n0.500000 0.500000 -0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 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",
"structure_string": "Zr1 H12 C8 O4\n1.0\n4.120665 0.005645 0.006551\n1.398685 4.024497 -0.124557\n0.075067 -0.107080 11.690188\nZr H C O\n1 12 8 4\ndirect\n0.818113 0.539008 0.872724 Zr\n0.899883 0.100509 0.411309 H\n0.179949 0.258565 0.567459 H\n0.417360 0.834359 0.591480 H\n0.168923 0.431647 0.359900 H\n0.490812 0.475068 0.449660 H\n0.814919 0.793531 0.489620 H\n0.690643 0.519156 0.264634 H\n0.695544 0.685044 0.084673 H\n0.462952 0.110895 0.090808 H\n0.990636 0.004070 0.198211 H\n0.154774 0.575071 0.160005 H\n0.529011 0.937679 0.312932 H\n0.430581 0.866261 0.080459 C\n0.230091 0.794251 0.181987 C\n0.451186 0.721543 0.288954 C\n0.288297 0.612307 0.392103 C\n0.310993 0.831033 0.959117 C\n0.161703 0.009846 0.574413 C\n0.943659 0.006309 0.678571 C\n0.020774 0.888010 0.464360 C\n0.312737 0.496085 0.936779 O\n0.717540 0.270974 0.720120 O\n0.991046 0.723466 0.720180 O\n0.974624 0.040715 0.934030 O\n",
"nsites": 25,
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"elements": [
"Zr",
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"C",
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],
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"density_atomic": 0.1290554552604222,
"volume": 193.71517422144046,
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"formula_full": "Zr1 H12 C8 O4",
"formula_reduced": "ZrH12(C2O)4",
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"spacegroup": 1
},
{
"id": "jvasp-112114",
"created_at": "2022-09-04T14:38:44.900566Z",
"updated_at": "2022-09-04T14:38:44.900595Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.923157 -0.079124 -0.566920\n-1.117224 4.318933 -0.110185\n-0.102407 0.031104 11.937805\nCd H C O\n1 12 8 4\ndirect\n0.195883 0.654999 0.180508 Cd\n0.685705 0.803006 0.583438 H\n0.773121 0.026510 0.900337 H\n0.955094 0.420264 0.953679 H\n0.063915 0.944573 0.774283 H\n0.439330 0.943197 0.713101 H\n0.952514 0.366657 0.647929 H\n0.043221 0.806223 0.512746 H\n0.348644 0.503688 0.848258 H\n0.706150 0.506854 0.777569 H\n0.436754 0.889694 0.407342 H\n0.618742 0.283423 0.460708 H\n0.327944 0.365305 0.586753 H\n0.511604 0.173827 0.024979 C\n0.708088 0.239823 0.924953 C\n0.505686 0.354682 0.820742 C\n0.276327 0.094171 0.734880 C\n0.886171 0.955208 0.540274 C\n0.683768 0.070121 0.436074 C\n0.880216 0.136167 0.336040 C\n0.115520 0.215691 0.626147 C\n0.280611 0.913828 0.023328 O\n0.111199 0.396174 0.337694 O\n0.805436 0.925326 0.254109 O\n0.586342 0.384709 0.106892 O\n",
"nsites": 25,
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"elements": [
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"C",
"O"
],
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"density": 2.3511203473869267,
"density_atomic": 0.12437896229120225,
"volume": 200.99862178837566,
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"formula_full": "Cd1 H12 C8 O4",
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"spacegroup": 2
},
{
"id": "jvasp-112115",
"created_at": "2022-09-04T14:38:44.235275Z",
"updated_at": "2022-09-04T14:38:44.235300Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.702612 -0.144358 0.575068\n-1.034794 4.402592 -0.628361\n-0.144726 1.296573 12.330036\nCd H C O\n1 12 8 4\ndirect\n0.629415 0.562930 0.179050 Cd\n0.747809 0.852521 0.541566 H\n0.947536 0.714182 0.935931 H\n0.413177 0.737775 0.889125 H\n0.852284 0.783108 0.738319 H\n0.328515 0.819409 0.694719 H\n0.930697 0.306710 0.663349 H\n0.223863 0.884813 0.497505 H\n0.035071 0.241151 0.860565 H\n0.511176 0.273496 0.816556 H\n0.845639 0.388111 0.468923 H\n0.311303 0.411772 0.422120 H\n0.406888 0.342909 0.619714 H\n0.348616 0.013207 0.025051 C\n0.225231 0.879313 0.918219 C\n0.231461 0.108604 0.830725 C\n0.130402 0.951826 0.723657 C\n0.027525 0.017396 0.527358 C\n0.033645 0.246607 0.439848 C\n0.910272 0.112586 0.333031 C\n0.128745 0.174240 0.634405 C\n0.254841 0.836937 0.109492 O\n0.709918 0.837931 0.332173 O\n0.003938 0.288773 0.248572 O\n0.549092 0.287812 0.025939 O\n",
"nsites": 25,
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"C",
"O"
],
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"density": 2.3423703346268425,
"density_atomic": 0.1239160691397123,
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"formula_full": "Cd1 H12 C8 O4",
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},
{
"id": "jvasp-116717",
"created_at": "2022-09-04T14:38:45.058802Z",
"updated_at": "2022-09-04T14:38:45.058830Z",
"structure_string": "Ba4 Sr1 Fe5 O15\n1.0\n3.925392 -0.000000 0.000000\n0.000000 3.925392 0.000000\n-0.000000 -0.000000 19.627348\nBa Sr Fe O\n4 1 5 15\ndirect\n0.500000 0.500000 0.196152 Ba\n0.500000 0.500000 0.398777 Ba\n0.500000 0.500000 0.601223 Ba\n0.500000 0.500000 0.803848 Ba\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.903708 Fe\n0.000000 0.000000 0.096292 Fe\n0.000000 0.000000 0.298161 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.701839 Fe\n0.500000 0.000000 0.297228 O\n0.500000 0.000000 0.093714 O\n0.500000 0.000000 0.906286 O\n-0.000000 0.500000 0.702772 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.297228 O\n0.000000 0.000000 0.398466 O\n-0.000000 0.500000 0.906286 O\n0.000000 0.000000 0.805004 O\n0.000000 0.000000 0.601534 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.194996 O\n0.000000 0.000000 0.000000 O\n-0.000000 0.500000 0.093714 O\n0.500000 0.000000 0.702772 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 6.347947675622621,
"density_atomic": 0.08266322026695011,
"volume": 302.4319633237824,
"volume_molar": 7.2851514138359,
"formula_full": "Ba4 Sr1 Fe5 O15",
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},
{
"id": "jvasp-119657",
"created_at": "2022-09-04T14:38:36.651844Z",
"updated_at": "2022-09-04T14:38:36.651870Z",
"structure_string": "K1 Mn8 O16\n1.0\n5.594076 0.000643 -1.164991\n-1.401186 6.925089 0.289671\n0.013291 0.006060 7.073831\nK Mn O\n1 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.575255 0.818875 0.481713 Mn\n0.075783 0.818267 0.485138 Mn\n0.924216 0.181733 0.514862 Mn\n0.424745 0.181125 0.518287 Mn\n0.166978 0.485426 0.181710 Mn\n0.665571 0.481817 0.181095 Mn\n0.334429 0.518183 0.818905 Mn\n0.833022 0.514574 0.818290 Mn\n0.167150 0.291333 0.374842 O\n0.667392 0.293784 0.378213 O\n0.021710 0.374770 0.708831 O\n0.520182 0.377274 0.707127 O\n0.479818 0.622726 0.292873 O\n0.978290 0.625230 0.291168 O\n0.349411 0.356139 0.046259 O\n0.326456 0.953977 0.356091 O\n0.148446 0.645021 0.953220 O\n0.650589 0.643861 0.953741 O\n0.832850 0.708666 0.625158 O\n0.828243 0.953683 0.355031 O\n0.171757 0.046317 0.644969 O\n0.673544 0.046023 0.643909 O\n0.851554 0.354978 0.046780 O\n0.332608 0.706216 0.621787 O\n",
"nsites": 25,
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],
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"density": 4.449460965115372,
"density_atomic": 0.09119089774449439,
"volume": 274.1501686938855,
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"formula_full": "K1 Mn8 O16",
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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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"formula_full": "Cd1 H12 C8 O4",
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{
"id": "jvasp-88814",
"created_at": "2022-09-04T14:35:43.716498Z",
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"structure_string": "Na2 Si4 Cu5 O14\n1.0\n5.788945 0.004839 0.146128\n2.504915 6.516317 3.301045\n-0.004292 -0.036785 7.971395\nNa Si Cu O\n2 4 5 14\ndirect\n0.232375 0.633772 0.056823 Na\n0.767624 0.366228 0.943178 Na\n0.305187 0.284639 0.905942 Si\n0.581985 0.103345 0.318422 Si\n0.418013 0.896655 0.681579 Si\n0.180274 0.932070 0.223276 Si\n0.010184 0.736542 0.632831 Cu\n0.989814 0.263458 0.367169 Cu\n0.819725 0.067930 0.776724 Cu\n0.694812 0.715361 0.094058 Cu\n0.499999 0.500000 0.500000 Cu\n0.806596 0.897289 0.033756 O\n0.511385 0.293981 0.755254 O\n0.488614 0.706019 0.244746 O\n0.811931 0.282547 0.527772 O\n0.715443 0.853063 0.547944 O\n0.939834 0.499130 0.208276 O\n0.060165 0.500870 0.791725 O\n0.284556 0.146937 0.452056 O\n0.909074 0.139983 0.265334 O\n0.090925 0.860017 0.734666 O\n0.188067 0.717453 0.472228 O\n0.193403 0.102711 0.966244 O\n0.418448 0.306402 0.078435 O\n0.581550 0.693598 0.921565 O\n",
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"formula_full": "Na2 Si4 Cu5 O14",
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{
"id": "jvasp-42324",
"created_at": "2022-09-04T14:35:45.947328Z",
"updated_at": "2022-09-04T14:35:45.947346Z",
"structure_string": "Ca2 Fe1 P2 H8 O12\n1.0\n5.901683 0.033183 -0.010990\n1.583158 6.240589 0.035912\n1.403988 2.030254 6.404784\nCa Fe P H O\n2 1 2 8 12\ndirect\n0.703658 0.664517 0.791178 Ca\n0.296343 0.335482 0.208821 Ca\n0.000000 0.000000 0.000000 Fe\n0.774176 0.562140 0.284564 P\n0.225825 0.437859 0.715435 P\n0.770104 0.171259 0.291829 H\n0.821640 0.143992 0.623559 H\n0.624904 0.167772 0.809993 H\n0.322468 0.061277 0.672994 H\n0.178360 0.856008 0.376440 H\n0.229896 0.828740 0.708170 H\n0.677533 0.938723 0.327005 H\n0.375096 0.832227 0.190006 H\n0.759854 0.053530 0.768651 O\n0.309328 0.905864 0.775354 O\n0.240147 0.946469 0.231348 O\n0.680953 0.681315 0.452509 O\n0.979941 0.668471 0.127537 O\n0.113181 0.690710 0.622422 O\n0.425940 0.407732 0.845966 O\n0.574060 0.592267 0.154033 O\n0.886820 0.309289 0.377577 O\n0.020059 0.331528 0.872462 O\n0.319048 0.318684 0.547490 O\n0.690672 0.094135 0.224645 O\n",
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{
"id": "jvasp-50399",
"created_at": "2022-09-04T14:35:55.406702Z",
"updated_at": "2022-09-04T14:35:55.406717Z",
"structure_string": "Ba2 Hf7 O16\n1.0\n6.454375 0.000000 -0.000000\n-3.227187 1.863218 9.034652\n3.227188 -5.589652 0.000000\nBa Hf O\n2 7 16\ndirect\n0.333983 0.001949 0.333983 Ba\n0.666016 0.998050 0.666016 Ba\n0.000000 0.000000 0.000000 Hf\n0.246965 0.650065 0.516633 Hf\n0.113532 0.349935 0.753034 Hf\n0.483367 0.349935 0.113532 Hf\n0.516633 0.650065 0.886467 Hf\n0.886467 0.650065 0.246965 Hf\n0.753034 0.349935 0.483367 Hf\n0.850272 0.588099 0.591496 O\n0.853669 0.411901 0.149727 O\n0.959789 0.864092 0.216266 O\n0.688034 0.864092 0.959789 O\n0.408504 0.411901 0.853669 O\n0.566590 0.699771 0.566590 O\n0.433409 0.300229 0.433409 O\n0.146331 0.588099 0.850272 O\n0.311965 0.135908 0.040210 O\n0.040210 0.135908 0.783733 O\n0.783733 0.135908 0.311965 O\n0.149728 0.411901 0.408504 O\n0.216266 0.864092 0.688034 O\n0.233353 0.700060 0.233353 O\n0.591496 0.588099 0.146330 O\n0.766646 0.299940 0.766646 O\n",
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],
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{
"id": "jvasp-48681",
"created_at": "2022-09-04T14:36:03.075373Z",
"updated_at": "2022-09-04T14:36:03.075398Z",
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"elements": [
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],
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{
"id": "jvasp-46000",
"created_at": "2022-09-04T14:38:08.361845Z",
"updated_at": "2022-09-04T14:38:08.361876Z",
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}