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{
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"results": [
{
"id": "jvasp-12690",
"created_at": "2022-09-04T14:38:16.119891Z",
"updated_at": "2022-09-04T14:38:16.119926Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n5.220306 0.017495 0.005720\n-0.388278 5.504658 0.025762\n-2.183429 -2.415443 6.721596\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114688 0.534899 0.094629 Li\n0.525927 0.215439 0.853473 Li\n0.500812 0.882835 0.467193 Li\n0.753234 0.443261 0.643911 Li\n-0.001742 0.004513 0.022302 Cr\n0.008026 0.994491 0.509804 Cr\n0.641127 0.330265 0.252954 P\n0.365509 0.682960 0.795756 P\n0.349472 0.262986 0.096096 O\n0.685376 0.596591 0.411292 O\n0.639583 0.788167 0.963888 O\n0.836254 0.321433 0.127861 O\n0.692244 0.134063 0.365567 O\n0.376670 0.407307 0.672300 O\n0.322794 0.870637 0.672025 O\n0.120757 0.675949 0.877056 O\n0.838127 0.133758 0.723798 F\n0.159027 0.852079 0.291510 F\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.09297741197786327,
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},
{
"id": "jvasp-12701",
"created_at": "2022-09-04T14:38:14.297972Z",
"updated_at": "2022-09-04T14:38:14.297995Z",
"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.354030 -0.071173 -0.067175\n-0.488859 5.434052 0.038918\n-2.322773 -2.436921 6.627417\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.136068 0.534741 0.097724 Li\n0.523179 0.191508 0.862006 Li\n0.501560 0.904771 0.477216 Li\n0.747909 0.428968 0.666844 Li\n0.000874 0.996600 0.016770 Mn\n0.008098 0.000493 0.501074 Mn\n0.659204 0.365347 0.259678 P\n0.345860 0.651176 0.781827 P\n0.368837 0.274562 0.093380 O\n0.698816 0.651047 0.398725 O\n0.623927 0.762574 0.953172 O\n0.855825 0.336936 0.143826 O\n0.705775 0.195302 0.397550 O\n0.345157 0.363929 0.660144 O\n0.307098 0.831905 0.651298 O\n0.107966 0.647194 0.860480 O\n0.819538 0.118751 0.746872 F\n0.172197 0.875837 0.272837 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
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"density": 3.1588993813751394,
"density_atomic": 0.09366497528702429,
"volume": 192.17428867985404,
"volume_molar": 6.429447871571977,
"formula_full": "Li4 Mn2 P2 O8 F2",
"formula_reduced": "Li2MnPO4F",
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"spacegroup": 1
},
{
"id": "jvasp-85919",
"created_at": "2022-09-04T14:36:11.469325Z",
"updated_at": "2022-09-04T14:36:11.469352Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.994702 0.084599 -1.465926\n-1.491209 6.126778 -3.152767\n0.007444 0.003866 7.375603\nK C Br N O\n2 2 2 4 8\ndirect\n0.327966 0.278909 0.127384 K\n0.672033 0.721092 0.872615 K\n0.952538 0.243067 0.537866 C\n0.047461 0.756934 0.462133 C\n0.796733 0.203491 0.711265 Br\n0.203266 0.796510 0.288734 Br\n0.822491 0.638321 0.369386 N\n0.177509 0.361680 0.630613 N\n0.834137 0.158854 0.323780 N\n0.165862 0.841147 0.676219 N\n0.272857 0.421516 0.825496 O\n0.714941 0.587825 0.473385 O\n0.727142 0.578485 0.174503 O\n0.371865 0.945611 0.741789 O\n0.628134 0.054390 0.258210 O\n0.285059 0.412176 0.526614 O\n0.924642 0.179002 0.194291 O\n0.075357 0.820999 0.805708 O\n",
"nsites": 18,
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"elements": [
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"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.7233936779105896,
"density_atomic": 0.06618388187390349,
"volume": 271.9695413800963,
"volume_molar": 9.099104781242136,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
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"spacegroup": 2
},
{
"id": "jvasp-120716",
"created_at": "2022-09-04T14:38:48.480328Z",
"updated_at": "2022-09-04T14:38:48.480360Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.919792316849775,
"density_atomic": 0.08213628470756004,
"volume": 292.1972924079798,
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"formula_full": "Na4 Mn2 P2 H2 O6 F8",
"formula_reduced": "Na2MnPHO3F4",
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},
{
"id": "jvasp-97901",
"created_at": "2022-09-04T14:35:59.432515Z",
"updated_at": "2022-09-04T14:35:59.432535Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n6.741793 0.000000 0.000000\n0.000000 9.348771 -3.502765\n0.000000 -0.885218 10.268317\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.019589 0.544388 0.751274 Na\n0.480411 0.544388 0.251274 Na\n0.980411 0.455612 0.248727 Na\n0.519589 0.455612 0.748727 Na\n0.814386 0.741849 0.322229 H\n0.201519 0.266936 0.609925 H\n0.314387 0.258150 0.177771 H\n0.701519 0.733063 0.890075 H\n0.185613 0.258150 0.677771 H\n0.298481 0.266937 0.109925 H\n0.798481 0.733063 0.390075 H\n0.685613 0.741849 0.822230 H\n0.814495 0.107076 0.882508 C\n0.185504 0.892924 0.117493 C\n0.314496 0.892924 0.617493 C\n0.685504 0.107076 0.382508 C\n0.708777 0.294860 0.925994 S\n0.208777 0.705140 0.574007 S\n0.291223 0.705140 0.074007 S\n0.791223 0.294860 0.425994 S\n0.025676 0.727266 0.652854 O\n0.797003 0.368404 0.581322 O\n-0.025676 0.272734 0.347147 O\n0.118783 0.648540 0.138985 O\n0.525676 0.272734 0.847147 O\n0.202996 0.631596 0.418678 O\n0.796752 0.506223 0.897609 O\n0.703247 0.506223 0.397609 O\n0.296753 0.493777 0.602392 O\n0.702996 0.368404 0.081322 O\n0.297004 0.631596 0.918678 O\n0.881216 0.351460 0.861015 O\n0.474324 0.727266 0.152854 O\n0.618783 0.351460 0.361015 O\n0.203247 0.493777 0.102392 O\n0.381216 0.648540 0.638985 O\n0.494558 0.879656 0.555425 F\n0.505442 0.120344 0.444576 F\n0.189895 0.962358 0.563729 F\n0.994558 0.120344 0.944576 F\n0.810104 0.037642 0.436272 F\n0.168729 0.972441 0.260681 F\n0.310104 0.962358 0.063729 F\n0.689895 0.037641 0.936272 F\n0.331271 0.972441 0.760681 F\n0.831270 0.027559 0.739320 F\n0.005442 0.879656 0.055425 F\n0.668729 0.027559 0.239320 F\n",
"nsites": 48,
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"elements": [
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],
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"density_atomic": 0.076642816777415,
"volume": 626.2817837110675,
"volume_molar": 7.85741053527484,
"formula_full": "Na4 H8 C4 S4 O16 F12",
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{
"id": "jvasp-62327",
"created_at": "2022-09-04T14:35:42.848609Z",
"updated_at": "2022-09-04T14:35:42.848627Z",
"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.001468 5.214294 -0.002673\n-4.001468 5.214294 -0.002673\n0.000000 4.126659 8.072413\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.135133 0.864866 0.250000 Na\n0.864866 0.135134 0.750000 Na\n-0.000000 0.500000 0.000000 Al\n0.500000 -0.000000 0.500000 Al\n0.530917 0.469082 0.250000 B\n0.469082 0.530917 0.750000 B\n0.289867 0.156529 0.819333 P\n0.843470 0.710132 0.680667 P\n0.156529 0.289867 0.319334 P\n0.710132 0.843470 0.180667 P\n-0.000000 0.500000 0.500000 H\n0.314005 0.676276 0.565538 H\n0.676276 0.314004 0.065538 H\n0.685995 0.323723 0.434462 H\n0.323723 0.685995 0.934462 H\n0.500000 -0.000000 0.000000 H\n0.635303 0.042467 0.043492 O\n0.957532 0.364696 0.456508 O\n0.364696 0.957532 0.956508 O\n0.042467 0.635303 0.543492 O\n0.933291 0.715287 0.108885 O\n0.284712 0.066708 0.391116 O\n0.066708 0.284712 0.891115 O\n0.715287 0.933291 0.608885 O\n0.078805 0.274495 0.184841 O\n0.274495 0.078805 0.684841 O\n0.921195 0.725504 0.815160 O\n0.528204 0.689193 0.256572 O\n0.310806 0.471795 0.243428 O\n0.689193 0.528204 0.756572 O\n0.432700 0.700661 0.597640 O\n0.299339 0.567299 0.902360 O\n0.567299 0.299338 0.402360 O\n0.700661 0.432700 0.097641 O\n0.725504 0.921194 0.315160 O\n0.471795 0.310806 0.743428 O\n",
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"formula_full": "Na2 Al2 B2 P4 H6 O20",
"formula_reduced": "NaAlBP2H3O10",
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{
"id": "jvasp-61264",
"created_at": "2022-09-04T14:35:57.621291Z",
"updated_at": "2022-09-04T14:35:57.621324Z",
"structure_string": "Na2 Fe2 B2 P4 H6 O20\n1.0\n4.015786 5.205651 -0.022737\n-4.015786 5.205651 -0.022737\n0.000000 4.089496 8.005314\nNa Fe B P H O\n2 2 2 4 6 20\ndirect\n0.860885 0.139116 0.749999 Na\n0.139116 0.860884 0.249999 Na\n-0.000000 0.500000 -0.000000 Fe\n0.500001 0.000000 0.500000 Fe\n0.535862 0.464139 0.249999 B\n0.464139 0.535862 0.749999 B\n0.713253 0.840974 0.181826 P\n0.159026 0.286748 0.318173 P\n0.840974 0.713253 0.681825 P\n0.286748 0.159027 0.818173 P\n0.000000 0.500001 0.500000 H\n0.304530 0.687107 0.564853 H\n0.687106 0.304530 0.064854 H\n0.695470 0.312894 0.435145 H\n0.312894 0.695471 0.935145 H\n0.500000 -0.000000 -0.000000 H\n0.429400 0.702082 0.595702 O\n0.297918 0.570601 0.904296 O\n0.570600 0.297918 0.404297 O\n0.702082 0.429400 0.095702 O\n0.269772 0.079041 0.682568 O\n0.920960 0.730229 0.817430 O\n0.730229 0.920960 0.317430 O\n0.079040 0.269771 0.182569 O\n0.057423 0.280668 0.886147 O\n0.280668 0.057423 0.386147 O\n0.942577 0.719332 0.113852 O\n0.637390 0.038464 0.044204 O\n0.961536 0.362611 0.455795 O\n0.038464 0.637390 0.544204 O\n0.465005 0.315971 0.744214 O\n0.684030 0.534996 0.755784 O\n0.534996 0.684030 0.255784 O\n0.315971 0.465005 0.244215 O\n0.719333 0.942578 0.613852 O\n0.362611 0.961537 0.955795 O\n",
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"density_atomic": 0.10731997946382703,
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},
{
"id": "jvasp-97841",
"created_at": "2022-09-04T14:35:57.407386Z",
"updated_at": "2022-09-04T14:35:57.407414Z",
"structure_string": "Sr4 Cr2 Cu2 S2 O6\n1.0\n3.903644 0.000000 -0.000000\n-0.000000 3.903644 0.000000\n0.000000 -0.000000 15.496598\nSr Cr Cu S O\n4 2 2 2 6\ndirect\n0.749999 0.749999 0.184412 Sr\n0.250000 0.250000 0.815588 Sr\n0.749999 0.749999 0.411719 Sr\n0.250000 0.250000 0.588281 Sr\n0.250000 0.250000 0.307901 Cr\n0.749999 0.749999 0.692099 Cr\n0.250000 0.749999 0.000000 Cu\n0.749999 0.250000 0.000000 Cu\n0.749999 0.749999 0.907049 S\n0.250000 0.250000 0.092952 S\n0.749999 0.749999 0.570302 O\n0.250000 0.250000 0.429698 O\n0.250000 0.749999 0.711302 O\n0.250000 0.749999 0.288699 O\n0.749999 0.250000 0.288699 O\n0.749999 0.250000 0.711302 O\n",
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],
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"volume": 236.14392425950732,
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"formula_full": "Sr4 Cr2 Cu2 S2 O6",
"formula_reduced": "Sr2CrCuSO3",
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},
{
"id": "jvasp-101854",
"created_at": "2022-09-04T14:36:40.363133Z",
"updated_at": "2022-09-04T14:36:40.363151Z",
"structure_string": "H2 C6 S4 N2 O2\n1.0\n4.127794 -0.002097 0.356320\n0.113596 4.425245 0.046546\n-0.027881 -0.066929 12.106913\nH C S N O\n2 6 4 2 2\ndirect\n0.921696 0.730591 0.361114 H\n0.421681 0.730600 0.861114 H\n0.857660 0.688396 0.197195 C\n0.357649 0.688405 0.697195 C\n0.389645 0.165489 0.806716 C\n0.889657 0.165480 0.306717 C\n0.734356 0.372850 0.225102 C\n0.234346 0.372859 0.725101 C\n0.464072 0.296460 0.930161 S\n0.964076 0.296451 0.430162 S\n0.916792 0.793562 0.067931 S\n0.416790 0.793569 0.567931 S\n0.895441 0.860450 0.289915 N\n0.395423 0.860459 0.789915 N\n0.482864 0.293576 0.188113 O\n0.982852 0.293583 0.688111 O\n",
"nsites": 16,
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"volume": 221.20792314408757,
"volume_molar": 8.325907815005982,
"formula_full": "H2 C6 S4 N2 O2",
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},
{
"id": "jvasp-11755",
"created_at": "2022-09-04T14:37:07.622295Z",
"updated_at": "2022-09-04T14:37:07.622307Z",
"structure_string": "Ba2 Mn2 C2 O6 F4\n1.0\n2.477100 -4.290461 -0.000000\n2.477099 4.290462 0.000000\n-0.000000 -0.000000 9.820429\nBa Mn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n0.879479 0.254785 0.750000 O\n0.254785 0.375306 0.250000 O\n0.745215 0.624695 0.750000 O\n0.120521 0.745215 0.250000 O\n0.375306 0.120521 0.750000 O\n0.624695 0.879479 0.250000 O\n0.333333 0.666667 0.540435 F\n0.666667 0.333333 0.040435 F\n0.333333 0.666667 0.959565 F\n0.666667 0.333333 0.459565 F\n",
"nsites": 16,
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"elements": [
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"volume": 208.74107545351023,
"volume_molar": 7.856675867342622,
"formula_full": "Ba2 Mn2 C2 O6 F4",
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{
"id": "jvasp-9491",
"created_at": "2022-09-04T14:38:29.996359Z",
"updated_at": "2022-09-04T14:38:29.996385Z",
"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.884791 0.000000 -0.000000\n0.000000 3.884791 0.000000\n-0.000000 0.000000 15.769109\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184768 Sr\n0.000000 0.500000 0.815232 Sr\n0.500000 0.000000 0.412203 Sr\n0.000000 0.500000 0.587797 Sr\n0.000000 0.500000 0.307765 Fe\n0.500000 0.000000 0.692235 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092180 S\n0.500000 0.000000 0.907820 S\n0.500000 0.500000 0.289341 O\n0.000000 0.000000 0.289341 O\n0.000000 0.000000 0.710659 O\n0.500000 0.500000 0.710659 O\n0.000000 0.500000 0.430898 O\n0.500000 0.000000 0.569102 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Fe-O-S-Sr",
"density": 5.22893918404273,
"density_atomic": 0.06723222895399379,
"volume": 237.98110294615708,
"volume_molar": 8.957223126011304,
"formula_full": "Sr4 Fe2 Cu2 S2 O6",
"formula_reduced": "Sr2FeCuSO3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 1.35222863375,
"spacegroup": 129
},
{
"id": "jvasp-86808",
"created_at": "2022-09-04T14:36:17.601771Z",
"updated_at": "2022-09-04T14:36:17.601789Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.033339 0.000000 -0.234807\n0.000000 6.187904 0.000000\n0.007253 0.000000 9.058915\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718625 0.560900 0.126745 H\n0.363893 0.706597 0.049848 H\n0.281795 0.352798 0.873335 H\n0.281375 0.060901 0.873255 H\n0.636107 0.206597 0.950152 H\n0.718205 0.852797 0.126665 H\n0.138933 0.706757 0.584916 Au\n0.861067 0.206758 0.415084 Au\n0.677090 0.206757 0.605934 C\n0.322909 0.706757 0.394066 C\n0.434616 0.206763 0.863073 C\n0.565383 0.706763 0.136927 C\n0.430056 0.706756 0.277481 N\n0.569943 0.206756 0.722519 N\n0.079239 0.206760 0.186961 Cl\n0.920760 0.706759 0.813039 Cl\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"C",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N",
"density": 4.01685752782935,
"density_atomic": 0.07076447067230043,
"volume": 226.10216465962958,
"volume_molar": 8.510119135756169,
"formula_full": "H6 Au2 C4 N2 Cl2",
"formula_reduced": "H3AuC2NCl",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 3.7018793609375,
"spacegroup": 11
}
]
}