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"results": [
{
"id": "jvasp-25918",
"created_at": "2022-09-04T14:38:16.921535Z",
"updated_at": "2022-09-04T14:38:16.921556Z",
"structure_string": "K4 Zr4 Sn4 F28\n1.0\n5.958326 0.000000 -0.000000\n0.000000 8.432195 0.000000\n-0.000000 0.000000 12.508035\nK Zr Sn F\n4 4 4 28\ndirect\n0.786667 0.750000 0.750000 K\n0.786667 0.250000 0.750000 K\n0.213334 0.250000 0.250000 K\n0.213334 0.750000 0.250000 K\n0.749747 0.000000 0.085998 Zr\n0.250253 0.000000 0.914002 Zr\n0.250253 0.500000 0.585999 Zr\n0.749747 0.500000 0.414002 Zr\n0.757294 0.500000 0.092101 Sn\n0.242707 0.500000 0.907899 Sn\n0.757294 0.000000 0.407899 Sn\n0.242707 0.000000 0.592101 Sn\n0.874890 0.000000 0.584195 F\n0.497720 0.500000 0.304096 F\n0.844934 0.733845 0.390225 F\n0.874890 0.500000 0.915805 F\n0.906982 0.000000 0.240565 F\n0.500000 0.644427 0.500000 F\n0.093018 0.500000 0.740565 F\n0.502281 0.500000 0.695905 F\n0.128247 0.500000 0.427959 F\n0.500000 0.855572 0.000000 F\n0.497720 0.000000 0.195904 F\n0.125111 0.500000 0.084195 F\n0.871753 0.500000 0.572042 F\n0.500000 0.355572 0.500000 F\n0.500000 0.144427 0.000000 F\n0.155067 0.766154 0.890225 F\n0.844934 0.766154 0.109775 F\n0.155067 0.733845 0.609775 F\n0.155067 0.233845 0.890225 F\n0.093018 0.000000 0.759436 F\n0.906982 0.500000 0.259435 F\n0.125111 0.000000 0.415805 F\n0.128247 0.000000 0.072041 F\n0.844934 0.233845 0.109775 F\n0.844934 0.266155 0.390225 F\n0.502281 0.000000 0.804096 F\n0.871753 0.000000 0.927959 F\n0.155067 0.266155 0.609775 F\n",
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{
"id": "jvasp-56705",
"created_at": "2022-09-04T14:38:33.469768Z",
"updated_at": "2022-09-04T14:38:33.469790Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n0.000000 6.452957 -0.019694\n8.322917 0.000000 0.000000\n0.000000 -2.982258 -5.722211\nZr Mn Tl F\n2 2 2 14\ndirect\n0.309964 0.750000 0.190219 Zr\n0.690035 0.250000 0.809781 Zr\n0.691282 0.750000 0.808876 Mn\n0.308718 0.250000 0.191123 Mn\n-0.000000 0.500000 0.500000 Tl\n-0.000000 0.000000 0.500000 Tl\n0.335753 0.750000 0.531374 F\n0.503342 0.250000 0.996300 F\n0.699047 0.004914 0.800890 F\n0.338302 0.250000 0.556133 F\n0.496658 0.750000 0.003699 F\n0.300953 0.995086 0.199109 F\n0.664246 0.250000 0.468625 F\n0.968778 0.750000 0.164336 F\n0.661698 0.750000 0.443866 F\n0.031222 0.250000 0.835663 F\n0.699047 0.495086 0.800890 F\n0.056431 0.750000 0.838471 F\n0.300953 0.504915 0.199109 F\n0.943569 0.250000 0.161529 F\n",
"nsites": 20,
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"elements": [
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"F"
],
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"density_atomic": 0.06497429263036607,
"volume": 307.81404753074446,
"volume_molar": 9.268497610677368,
"formula_full": "Zr2 Mn2 Tl2 F14",
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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",
"nsites": 20,
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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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],
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},
{
"id": "jvasp-30323",
"created_at": "2022-09-04T14:38:05.229471Z",
"updated_at": "2022-09-04T14:38:05.229497Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n7.825721 0.000000 0.348922\n0.000000 6.140456 0.000000\n0.352792 0.000000 5.020548\nMn C S O\n2 2 2 14\ndirect\n0.306785 0.750000 0.792575 Mn\n0.693215 0.250000 0.207425 Mn\n0.019344 0.750000 0.712248 C\n0.980656 0.250000 0.287751 C\n0.416911 0.250000 0.738893 S\n0.583088 0.750000 0.261106 S\n0.840006 0.250000 0.470625 O\n0.696514 0.938452 0.190467 O\n0.696514 0.561549 0.190467 O\n0.567443 0.250000 0.886995 O\n0.523299 0.750000 0.551611 O\n0.476700 0.250000 0.448388 O\n0.303486 0.061548 0.809533 O\n0.303486 0.438452 0.809533 O\n0.920091 0.250000 0.047454 O\n0.159994 0.750000 0.529374 O\n0.079909 0.750000 0.952546 O\n0.128818 0.250000 0.333021 O\n0.432557 0.750000 0.113005 O\n0.871181 0.750000 0.666979 O\n",
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"density_atomic": 0.08316042564596939,
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"formula_full": "Mn2 C2 S2 O14",
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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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"formula_full": "H14 C22 S2 N2 O2",
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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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"formula_full": "Li1 Ca1 U1 F8",
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{
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"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-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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{
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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",
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"nelements": 4,
"elements": [
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],
"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-28581",
"created_at": "2022-09-04T14:37:10.149831Z",
"updated_at": "2022-09-04T14:37:10.149842Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.410149 0.000000 0.000000\n-1.705075 2.953234 -0.000003\n0.000000 -0.000036 38.552667\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333358 0.666716 0.330661 Te\n0.333353 0.666705 0.705945 Te\n0.333355 0.666708 0.232848 Te\n0.333352 0.666703 0.608958 Te\n0.333323 0.666642 0.093970 Mo\n0.666683 0.333364 0.657524 Mo\n0.333318 0.666634 0.469634 W\n0.666686 0.333370 0.281773 W\n0.666646 0.333290 0.426769 Se\n0.666648 0.333292 0.512598 Se\n0.666640 0.333279 0.055156 S\n0.666642 0.333281 0.132914 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
"W",
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"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.525725803341621,
"density_atomic": 0.030906911185257416,
"volume": 388.262674586647,
"volume_molar": 19.484770651790523,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.4658158,
"spacegroup": 156
}
]
}