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{
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"results": [
{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
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{
"id": "jvasp-97435",
"created_at": "2022-09-04T14:38:14.692772Z",
"updated_at": "2022-09-04T14:38:14.692801Z",
"structure_string": "Rb2 Zr2 Cd2 F14\n1.0\n6.540904 0.019105 0.000000\n-2.947802 5.839028 -0.000000\n0.000000 0.000000 8.571164\nRb Zr Cd F\n2 2 2 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.806382 0.193617 0.750000 Zr\n0.193618 0.806382 0.250000 Zr\n0.807704 0.192295 0.250000 Cd\n0.192296 0.807705 0.750000 Cd\n0.205098 0.794902 0.486369 F\n0.205098 0.794902 0.013631 F\n0.990283 0.009715 0.750000 F\n0.472979 0.173441 0.750000 F\n0.826558 0.527020 0.750000 F\n0.435533 0.154491 0.250000 F\n0.527020 0.826558 0.250000 F\n0.173442 0.472980 0.250000 F\n0.009716 0.990285 0.250000 F\n0.564467 0.845509 0.750000 F\n0.154491 0.435533 0.750000 F\n0.794902 0.205097 0.513631 F\n0.794902 0.205097 0.986369 F\n0.845509 0.564467 0.250000 F\n",
"nsites": 20,
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"formula_full": "Rb2 Zr2 Cd2 F14",
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{
"id": "jvasp-22903",
"created_at": "2022-09-04T14:38:29.279037Z",
"updated_at": "2022-09-04T14:38:29.279062Z",
"structure_string": "K4 Hf4 Pd4 F28\n1.0\n6.267455 0.000000 0.000000\n-0.000000 8.917744 0.000000\n0.000000 0.000000 10.636579\nK Hf Pd F\n4 4 4 28\ndirect\n0.266078 0.000000 0.250000 K\n0.233922 0.500000 0.250000 K\n0.733923 0.000000 0.750000 K\n0.766078 0.500000 0.750000 K\n0.750001 0.750000 0.404927 Hf\n0.750001 0.250000 0.095073 Hf\n0.250000 0.250000 0.595073 Hf\n0.250000 0.750000 0.904927 Hf\n0.750001 0.750000 0.089087 Pd\n0.750001 0.250000 0.410913 Pd\n0.250000 0.750000 0.589087 Pd\n0.250000 0.250000 0.910913 Pd\n0.418849 0.677335 0.736898 F\n0.581152 0.677335 0.236898 F\n0.081151 0.177336 0.763102 F\n0.081151 0.822664 0.736898 F\n0.418849 0.322664 0.763102 F\n0.390620 0.053586 0.612680 F\n0.609381 0.946413 0.387320 F\n0.890621 0.553586 0.387320 F\n0.890621 0.446413 0.112680 F\n0.390620 0.946413 0.887320 F\n0.581152 0.322664 0.263102 F\n0.609381 0.053586 0.112680 F\n0.918849 0.177336 0.263102 F\n0.439651 0.664695 0.451502 F\n0.750001 0.750000 0.589983 F\n0.750001 0.250000 0.910018 F\n0.250000 0.250000 0.410018 F\n0.250000 0.750000 0.089982 F\n0.109380 0.446413 0.612680 F\n0.439651 0.335305 0.048498 F\n0.060349 0.164695 0.048498 F\n0.060349 0.835304 0.451502 F\n0.560350 0.335305 0.548498 F\n0.560350 0.664695 0.951502 F\n0.939651 0.835304 0.951502 F\n0.939651 0.164695 0.548498 F\n0.918849 0.822664 0.236898 F\n0.109380 0.553586 0.887320 F\n",
"nsites": 40,
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{
"id": "jvasp-57325",
"created_at": "2022-09-04T14:38:14.456350Z",
"updated_at": "2022-09-04T14:38:14.456370Z",
"structure_string": "Rb2 Zr2 Mn2 F14\n1.0\n0.000000 6.440938 -0.019952\n8.328518 0.000000 0.000000\n0.000000 -2.975734 -5.712330\nRb Zr Mn F\n2 2 2 14\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.690958 0.250000 0.808726 Zr\n0.309043 0.750000 0.191274 Zr\n0.308330 0.250000 0.191378 Mn\n0.691671 0.750000 0.808622 Mn\n0.298978 0.504915 0.201155 F\n0.496476 0.750000 0.004014 F\n0.503525 0.250000 0.995985 F\n0.943222 0.250000 0.160943 F\n0.665192 0.250000 0.467619 F\n0.298978 0.995085 0.201155 F\n0.701023 0.495085 0.798845 F\n0.056778 0.750000 0.839056 F\n0.967889 0.750000 0.165409 F\n0.334809 0.750000 0.532381 F\n0.338759 0.250000 0.556373 F\n0.661242 0.750000 0.443626 F\n0.701023 0.004915 0.798845 F\n0.032112 0.250000 0.834590 F\n",
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"density_atomic": 0.06516278104692788,
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{
"id": "jvasp-57158",
"created_at": "2022-09-04T14:37:32.164441Z",
"updated_at": "2022-09-04T14:37:32.164473Z",
"structure_string": "Zr2 Tl2 Cd2 F14\n1.0\n6.561040 0.028554 -0.000000\n-2.966624 5.852111 -0.000000\n0.000000 -0.000000 8.578411\nZr Tl Cd F\n2 2 2 14\ndirect\n0.192455 0.807545 0.250000 Zr\n0.807545 0.192454 0.750000 Zr\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.807647 0.192352 0.250000 Cd\n0.192353 0.807647 0.750000 Cd\n0.172241 0.474241 0.250000 F\n0.202807 0.797193 0.486461 F\n0.525759 0.827759 0.250000 F\n0.564193 0.845014 0.750000 F\n0.474241 0.172240 0.750000 F\n0.827759 0.525758 0.750000 F\n0.154986 0.435807 0.750000 F\n0.797193 0.202807 0.513539 F\n0.009223 0.990778 0.250000 F\n0.435807 0.154986 0.250000 F\n0.845014 0.564192 0.250000 F\n0.797193 0.202807 0.986461 F\n0.202807 0.797193 0.013539 F\n0.990777 0.009222 0.750000 F\n",
"nsites": 20,
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],
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"formula_full": "Zr2 Tl2 Cd2 F14",
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{
"id": "jvasp-112055",
"created_at": "2022-09-04T14:38:43.039837Z",
"updated_at": "2022-09-04T14:38:43.039857Z",
"structure_string": "H14 C22 S2 N2 O2\n1.0\n3.816128 -0.006858 0.305261\n0.562246 9.661233 3.580738\n0.009086 0.033981 11.075707\nH C S N O\n14 22 2 2 2\ndirect\n0.178533 0.227534 0.666049 H\n0.103380 0.832839 0.432324 H\n0.624469 0.082110 0.723569 H\n0.625694 0.582376 0.723478 H\n0.542484 0.186216 0.492372 H\n0.543803 0.686479 0.492279 H\n0.930090 0.644470 0.891256 H\n0.102098 0.332549 0.432397 H\n0.507321 0.370559 0.057361 H\n0.507096 0.870467 0.057354 H\n0.458518 0.274413 0.306746 H\n0.458068 0.774265 0.306733 H\n0.179644 0.727760 0.665980 H\n0.929822 0.144497 0.891260 H\n0.914094 0.899584 0.711494 C\n0.825103 0.519883 0.441816 C\n0.825132 0.019916 0.441822 C\n0.962118 0.358144 0.852213 C\n0.040177 0.828684 0.628344 C\n0.039611 0.328568 0.628377 C\n0.998068 0.388613 0.495745 C\n0.998700 0.888763 0.495711 C\n0.914167 0.399601 0.711487 C\n0.962021 0.858133 0.852220 C\n0.683446 0.085984 0.528402 C\n0.792441 0.593645 0.304189 C\n0.730308 0.028311 0.658759 C\n0.730985 0.528452 0.658708 C\n0.792533 0.093705 0.304196 C\n0.842637 0.189029 0.062627 C\n0.842656 0.688990 0.062624 C\n0.611186 0.220364 0.250321 C\n0.610975 0.720275 0.250311 C\n0.636455 0.273788 0.115201 C\n0.636317 0.773717 0.115192 C\n0.684112 0.586113 0.528352 C\n0.999054 0.539949 0.181802 S\n0.998980 0.039972 0.181805 S\n0.929389 0.221569 0.930042 N\n0.929487 0.721547 0.930042 N\n0.003414 0.450188 0.898188 O\n0.003092 0.950197 0.898195 O\n",
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{
"id": "jvasp-32740",
"created_at": "2022-09-04T14:36:48.152841Z",
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"structure_string": "B4 H32 C4 N4\n1.0\n4.900170 0.000000 0.000000\n-0.000000 6.449533 0.000000\n0.000000 0.000000 10.741604\nB H C N\n4 32 4 4\ndirect\n0.816784 0.250000 0.470598 B\n0.683216 0.250000 0.970597 B\n0.183216 0.750000 0.529402 B\n0.316784 0.750000 0.029402 B\n0.120859 0.250000 0.762345 H\n0.316039 0.750000 0.915446 H\n0.226059 0.121982 0.461202 H\n0.794120 0.404723 0.927823 H\n0.294120 0.904723 0.572176 H\n0.205880 0.904723 0.072177 H\n0.816039 0.250000 0.584554 H\n0.205880 0.595277 0.072177 H\n0.705880 0.095277 0.427823 H\n0.794120 0.095277 0.927823 H\n0.437392 0.111718 0.748585 H\n0.937392 0.888282 0.751414 H\n0.726059 0.621982 0.038798 H\n0.726059 0.878017 0.038798 H\n0.273941 0.121982 0.961201 H\n0.273941 0.378017 0.961201 H\n0.773941 0.621982 0.538798 H\n0.062608 0.388282 0.248586 H\n0.294120 0.595277 0.572176 H\n0.379141 0.250000 0.262345 H\n0.226059 0.378017 0.461202 H\n0.562608 0.611717 0.251414 H\n0.937392 0.611717 0.751414 H\n0.183961 0.750000 0.415446 H\n0.620859 0.750000 0.737654 H\n0.562608 0.888282 0.251414 H\n0.879141 0.750000 0.237655 H\n0.773941 0.878017 0.538798 H\n0.437392 0.388282 0.748585 H\n0.705880 0.404723 0.427823 H\n0.683961 0.250000 0.084554 H\n0.062608 0.111718 0.248586 H\n0.838356 0.750000 0.712818 C\n0.661644 0.750000 0.212818 C\n0.338356 0.250000 0.787182 C\n0.161644 0.250000 0.287182 C\n0.627127 0.750000 0.075438 N\n0.127127 0.250000 0.424562 N\n0.872873 0.750000 0.575438 N\n0.372873 0.250000 0.924562 N\n",
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{
"id": "jvasp-51349",
"created_at": "2022-09-04T14:36:51.850960Z",
"updated_at": "2022-09-04T14:36:51.850978Z",
"structure_string": "Li1 Ca1 U1 F8\n1.0\n-2.627023 2.627023 5.446409\n2.627023 -2.627023 5.446409\n2.627023 2.627023 -5.446409\nLi Ca U F\n1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 U\n0.202649 0.752332 0.103560 F\n0.648771 0.099088 0.896439 F\n0.900911 0.797352 0.549683 F\n0.247667 0.351228 0.450316 F\n0.138647 0.180420 0.630601 F\n0.549818 0.508045 0.369397 F\n0.491955 0.861352 0.041774 F\n0.819579 0.450182 0.958225 F\n",
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{
"id": "jvasp-96811",
"created_at": "2022-09-04T14:36:11.682211Z",
"updated_at": "2022-09-04T14:36:11.682231Z",
"structure_string": "Li2 U2 P2 H16 O20\n1.0\n6.902416 -0.000000 0.000000\n0.000000 6.902416 0.000000\n0.000000 -0.000000 9.031691\nLi U P H O\n2 2 2 16 20\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.250000 0.250000 0.104302 U\n0.750000 0.750000 0.895698 U\n0.750000 0.250000 0.000000 P\n0.250000 0.750000 0.000000 P\n0.584106 0.895692 0.385392 H\n0.424842 0.835312 0.270933 H\n0.835312 0.075158 0.270933 H\n0.075158 0.664689 0.270933 H\n0.084105 0.395692 0.614608 H\n0.604309 0.584106 0.385392 H\n0.164688 0.924842 0.729066 H\n0.104308 0.084105 0.614608 H\n0.575159 0.164688 0.729066 H\n0.924842 0.335312 0.729066 H\n0.895692 0.915895 0.385392 H\n0.664689 0.424842 0.270933 H\n0.395692 0.415895 0.614608 H\n0.915895 0.604309 0.385392 H\n0.335312 0.575159 0.729066 H\n0.415895 0.104308 0.614608 H\n0.750000 0.750000 0.693916 O\n0.250000 0.250000 0.306084 O\n0.471104 0.806931 0.372538 O\n0.078835 0.805048 0.897447 O\n0.028897 0.693070 0.372538 O\n0.578835 0.305048 0.102552 O\n0.806931 0.028897 0.372538 O\n0.693070 0.471104 0.372538 O\n0.971104 0.306931 0.627462 O\n0.421166 0.694952 0.897447 O\n0.750000 0.750000 0.097280 O\n0.528897 0.193069 0.627462 O\n0.193069 0.971104 0.627462 O\n0.305048 0.921166 0.102552 O\n0.921166 0.194952 0.102552 O\n0.250000 0.250000 0.902720 O\n0.194952 0.578835 0.102552 O\n0.694952 0.078835 0.897447 O\n0.306931 0.528897 0.627462 O\n0.805048 0.421166 0.897447 O\n",
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"structure_string": "Sb4 Xe4 O4 F36\n1.0\n8.539581 -0.040166 -0.369741\n-2.599516 8.780000 -3.334725\n0.016140 -0.068660 10.055199\nSb Xe O F\n4 4 4 36\ndirect\n0.925504 0.747057 0.251630 Sb\n0.433577 0.775896 0.585864 Sb\n0.074496 0.252943 0.748370 Sb\n0.566422 0.224103 0.414136 Sb\n0.560832 0.228757 0.878765 Xe\n0.925846 0.795198 0.723374 Xe\n0.439167 0.771243 0.121234 Xe\n0.074153 0.204802 0.276625 Xe\n0.102766 0.884668 0.864669 O\n0.266480 0.786834 0.019821 O\n0.733519 0.213165 0.980178 O\n0.897233 0.115332 0.135330 O\n0.746781 0.139784 0.401565 F\n0.685879 0.427771 0.865870 F\n0.869166 0.531052 0.166841 F\n0.778942 0.650169 0.795025 F\n0.064407 0.228475 0.927369 F\n0.412841 0.748371 0.762665 F\n0.253218 0.860216 0.598435 F\n0.587158 0.251629 0.237335 F\n0.695050 0.741635 0.235200 F\n0.479098 0.368515 0.039770 F\n0.221057 0.349831 0.204975 F\n0.153740 0.770733 0.285201 F\n0.363252 0.281209 0.421688 F\n0.314120 0.572228 0.134130 F\n0.023442 0.028557 0.656121 F\n0.846259 0.229266 0.714798 F\n0.691247 0.427760 0.521946 F\n0.976558 0.971442 0.343879 F\n0.522735 0.185728 0.585654 F\n0.426385 0.013292 0.306793 F\n0.520901 0.631485 0.960230 F\n0.304949 0.258364 0.764800 F\n0.130833 0.468948 0.833159 F\n0.935592 0.771524 0.072630 F\n0.009887 0.615236 0.629051 F\n0.096510 0.260765 0.561441 F\n0.477264 0.814271 0.414345 F\n0.806992 0.939145 0.839807 F\n0.193007 0.060854 0.160192 F\n0.606089 0.932995 0.078882 F\n0.636748 0.718790 0.578312 F\n0.308752 0.572240 0.478053 F\n-0.009887 0.384764 0.370949 F\n0.393910 0.067005 0.921118 F\n0.903490 0.739235 0.438558 F\n0.573614 0.986708 0.693207 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Xe",
"O",
"F"
],
"chemical_system": "F-O-Sb-Xe",
"density": 3.89241140630171,
"density_atomic": 0.0639235189465853,
"volume": 750.8973346744092,
"volume_molar": 9.420853011912753,
"formula_full": "Sb4 Xe4 O4 F36",
"formula_reduced": "SbXeOF9",
"formula_anonymous": "ABCD9",
"energy_above_hull": 0.0,
"spacegroup": 2
},
{
"id": "jvasp-34644",
"created_at": "2022-09-04T14:37:13.258552Z",
"updated_at": "2022-09-04T14:37:13.258581Z",
"structure_string": "Ba2 C2 S2 N2 Cl2\n1.0\n0.000000 5.911953 0.028487\n4.629109 0.000000 0.000000\n0.000000 -1.392384 -8.525015\nBa C S N Cl\n2 2 2 2 2\ndirect\n0.208939 0.250000 0.300030 Ba\n0.791061 0.750000 0.699970 Ba\n0.604773 0.750000 0.151138 C\n0.395228 0.250000 0.848862 C\n0.140178 0.250000 0.896853 S\n0.859823 0.750000 0.103147 S\n0.419412 0.750000 0.186103 N\n0.580588 0.250000 0.813897 N\n0.253733 0.750000 0.553592 Cl\n0.746267 0.250000 0.446408 Cl\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ba-C-Cl-N-S",
"density": 3.288900204412417,
"density_atomic": 0.04289615802185405,
"volume": 233.12111063432206,
"volume_molar": 14.038881423674203,
"formula_full": "Ba2 C2 S2 N2 Cl2",
"formula_reduced": "BaCSNCl",
"formula_anonymous": "ABCDE",
"energy_above_hull": 2.5108446575,
"spacegroup": 11
},
{
"id": "jvasp-101857",
"created_at": "2022-09-04T14:37:14.424975Z",
"updated_at": "2022-09-04T14:37:14.424990Z",
"structure_string": "H2 C2 S2 N2 O4\n1.0\n4.376879 0.009955 0.863280\n0.839695 5.170069 2.117028\n-0.059693 -0.078219 6.764145\nH C S N O\n2 2 2 2 4\ndirect\n0.635828 0.570563 0.259536 H\n0.635830 0.070568 0.759536 H\n0.092114 0.720396 0.266347 C\n0.092116 0.220401 0.766345 C\n0.179800 0.439912 0.234180 S\n0.179801 0.939916 0.734183 S\n0.601466 0.771887 0.184891 N\n0.601469 0.271891 0.684889 N\n0.804914 0.361010 0.779754 O\n0.804910 0.861003 0.279758 O\n0.294525 0.862029 0.276598 O\n0.294528 0.362035 0.776594 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"S",
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"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.9651310590337645,
"density_atomic": 0.07795196564665477,
"volume": 153.94095454108626,
"volume_molar": 7.725450808126522,
"formula_full": "H2 C2 S2 N2 O4",
"formula_reduced": "HCSNO2",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.797373375,
"spacegroup": 1
}
]
}