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{
"id": "jvasp-47668",
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"structure_string": "Li4 Cr2 Ni2 P4 O16\n1.0\n0.000000 4.708693 -0.033133\n6.037738 0.000000 0.000000\n0.000000 -0.076285 -10.041202\nLi Cr Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.525060 0.250000 0.220909 Cr\n0.474940 0.750000 0.779091 Cr\n0.043164 0.750000 0.278779 Ni\n0.956837 0.250000 0.721221 Ni\n0.421188 0.250000 0.907756 P\n0.914288 0.750000 0.594784 P\n0.085712 0.250000 0.405216 P\n0.578813 0.750000 0.092243 P\n0.287381 0.041696 0.839621 O\n0.287381 0.458304 0.839621 O\n0.770207 0.548187 0.666585 O\n0.770207 0.951814 0.666585 O\n0.241509 0.750000 0.603969 O\n0.196229 0.250000 0.550030 O\n0.803772 0.750000 0.449970 O\n0.253163 0.750000 0.092869 O\n0.229793 0.048187 0.333415 O\n0.229793 0.451814 0.333415 O\n0.712619 0.541696 0.160379 O\n0.712619 0.958304 0.160379 O\n0.746837 0.250000 0.907130 O\n0.295458 0.250000 0.052816 O\n0.758491 0.250000 0.396031 O\n0.704543 0.750000 0.947184 O\n",
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{
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"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
"nsites": 57,
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"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
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},
{
"id": "jvasp-9239",
"created_at": "2022-09-04T14:37:26.982697Z",
"updated_at": "2022-09-04T14:37:26.982725Z",
"structure_string": "Sr2 Y1 Ti2 Tl1 O7\n1.0\n3.891283 0.000000 0.000000\n0.000000 3.891283 0.000000\n0.000000 -0.000000 12.757099\nSr Y Ti Tl O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.813402 Sr\n0.500000 0.500000 0.186571 Sr\n0.500000 0.500000 0.500003 Y\n0.000000 0.000000 0.638554 Ti\n0.000000 0.000000 0.361453 Ti\n0.000000 0.000000 0.999994 Tl\n0.500000 0.000000 0.614783 O\n0.000000 0.500000 0.614783 O\n0.500000 0.000000 0.385231 O\n0.000000 0.500000 0.385231 O\n0.000000 0.000000 0.787065 O\n0.000000 0.000000 0.212943 O\n0.500000 0.500000 0.999985 O\n",
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"elements": [
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"density_atomic": 0.06729856330943969,
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"formula_full": "Sr2 Y1 Ti2 Tl1 O7",
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{
"id": "jvasp-42958",
"created_at": "2022-09-04T14:37:27.011877Z",
"updated_at": "2022-09-04T14:37:27.011907Z",
"structure_string": "Li4 V2 Si1 Ge1 O10\n1.0\n6.470329 0.000000 0.000000\n0.000000 6.470329 -0.000000\n0.000000 -0.000000 4.503731\nLi V Si Ge O\n4 2 1 1 10\ndirect\n0.755521 0.755521 0.000000 Li\n0.755521 0.244479 0.000000 Li\n0.244479 0.755521 0.000000 Li\n0.244479 0.244479 0.000000 Li\n0.000000 0.500000 0.592392 V\n0.500000 0.000000 0.407608 V\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Ge\n0.500000 0.283662 0.258640 O\n0.500000 0.716338 0.258640 O\n0.283662 0.500000 0.741360 O\n0.204971 0.000000 0.281582 O\n0.795029 0.000000 0.281582 O\n0.000000 0.204971 0.718418 O\n0.000000 0.500000 0.223904 O\n0.500000 0.000000 0.776096 O\n0.000000 0.795029 0.718418 O\n0.716338 0.500000 0.741360 O\n",
"nsites": 18,
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"density_atomic": 0.09546569400956006,
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"formula_full": "Li4 V2 Si1 Ge1 O10",
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},
{
"id": "jvasp-42975",
"created_at": "2022-09-04T14:37:27.058164Z",
"updated_at": "2022-09-04T14:37:27.058179Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
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{
"id": "jvasp-52438",
"created_at": "2022-09-04T14:37:27.240536Z",
"updated_at": "2022-09-04T14:37:27.240565Z",
"structure_string": "Mn2 P2 H12 N2 O10\n1.0\n4.848584 0.000000 0.000000\n0.000000 5.746654 0.000000\n0.000000 0.000000 8.901829\nMn P H N O\n2 2 12 2 10\ndirect\n0.530861 0.500000 0.025838 Mn\n0.030861 0.000000 0.974162 Mn\n0.092914 0.500000 0.800716 P\n0.592913 0.000000 0.199285 P\n0.580535 0.137195 0.803483 H\n0.580535 0.862804 0.803483 H\n0.080536 0.637195 0.196517 H\n0.137629 0.149145 0.591914 H\n0.137629 0.850854 0.591914 H\n0.080536 0.362805 0.196517 H\n0.637629 0.649145 0.408086 H\n0.964975 0.000000 0.456590 H\n0.464975 0.500000 0.543410 H\n0.324407 0.000000 0.461458 H\n0.824406 0.500000 0.538542 H\n0.637629 0.350854 0.408086 H\n0.641670 0.500000 0.473817 N\n0.141670 0.000000 0.526183 N\n0.738584 0.216357 0.126118 O\n0.738584 0.783643 0.126118 O\n0.238585 0.283643 0.873882 O\n0.238585 0.716356 0.873882 O\n0.783288 0.500000 0.833953 O\n0.141706 0.500000 0.628662 O\n0.283289 0.000000 0.166047 O\n0.202177 0.500000 0.209135 O\n0.641706 0.000000 0.371338 O\n0.702177 0.000000 0.790865 O\n",
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"formula_full": "Mn2 P2 H12 N2 O10",
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{
"id": "jvasp-95257",
"created_at": "2022-09-04T14:36:03.858122Z",
"updated_at": "2022-09-04T14:36:03.858151Z",
"structure_string": "V4 P4 H20 N4 O24\n1.0\n6.829536 0.000000 0.000000\n0.000000 9.207101 0.000000\n0.000000 0.000000 8.691415\nV P H N O\n4 4 20 4 24\ndirect\n0.534203 0.964358 0.480224 V\n0.465797 0.464358 0.519776 V\n0.965797 0.464358 0.480224 V\n0.034203 0.964358 0.519776 V\n0.815069 0.029010 0.192518 P\n0.184931 0.529010 0.807482 P\n0.684932 0.529010 0.192518 P\n0.315069 0.029010 0.807482 P\n0.339402 0.323112 0.225090 H\n0.660599 0.823112 0.774911 H\n0.160598 0.823112 0.225090 H\n0.777754 0.316309 0.094579 H\n0.722246 0.816309 0.094579 H\n0.277754 0.316309 0.905421 H\n0.709739 0.655332 0.702531 H\n0.839402 0.323112 0.774911 H\n0.290262 0.155332 0.297469 H\n0.222246 0.816309 0.905421 H\n0.209739 0.655332 0.297469 H\n0.840560 0.178123 0.893682 H\n0.159441 0.678123 0.106319 H\n0.659441 0.678123 0.893682 H\n0.340559 0.178123 0.106319 H\n0.625428 0.233495 0.821657 H\n0.374573 0.733495 0.178343 H\n0.874573 0.733495 0.821657 H\n0.125428 0.233495 0.178343 H\n0.790262 0.155332 0.702531 H\n0.774185 0.223503 0.797427 N\n0.225815 0.723503 0.202574 N\n0.274185 0.223503 0.202574 N\n0.725815 0.723503 0.797427 N\n0.779924 0.914694 0.061123 O\n0.875699 0.169449 0.114549 O\n0.041482 0.790775 0.548784 O\n0.958519 0.290775 0.451216 O\n0.458518 0.290775 0.548784 O\n0.124302 0.669450 0.885452 O\n0.541482 0.790775 0.451216 O\n0.279924 0.914694 0.938878 O\n0.720077 0.414694 0.061123 O\n0.220076 0.414694 0.938878 O\n0.122952 0.044893 0.712127 O\n0.980335 0.968370 0.297407 O\n0.377049 0.544893 0.712127 O\n0.622952 0.044893 0.287874 O\n0.480335 0.968370 0.702594 O\n0.519666 0.468370 0.297407 O\n0.019666 0.468370 0.702594 O\n0.290506 0.018132 0.446913 O\n0.709494 0.518132 0.553088 O\n0.209494 0.518132 0.446913 O\n0.790507 0.018132 0.553088 O\n0.624302 0.669450 0.114549 O\n0.877049 0.544893 0.287874 O\n0.375698 0.169449 0.885452 O\n",
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"formula_full": "V4 P4 H20 N4 O24",
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},
{
"id": "jvasp-90000",
"created_at": "2022-09-04T14:36:06.952003Z",
"updated_at": "2022-09-04T14:36:06.952013Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.286519 -0.000000 -0.000000\n-0.000000 4.286519 -0.000000\n-2.143259 -2.143259 9.817140\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.329683 0.329683 0.659365 Ba\n0.670317 0.670317 0.340635 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.907257 0.907257 0.814513 Se\n0.092743 0.092743 0.185487 Se\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"volume": 180.38253690779217,
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"formula_full": "Ba2 Mn2 Se2 O1 F2",
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{
"id": "jvasp-59853",
"created_at": "2022-09-04T14:36:31.105382Z",
"updated_at": "2022-09-04T14:36:31.105411Z",
"structure_string": "Y2 Co6 Se4 Cl2 O16\n1.0\n6.273357 -0.000079 -0.006692\n-0.000032 6.898545 -0.001472\n0.009838 0.002461 9.386328\nY Co Se Cl O\n2 6 4 2 16\ndirect\n0.750001 0.736647 0.250000 Y\n0.250000 0.263354 0.750001 Y\n0.500000 -0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.794824 0.750004 Co\n0.750002 0.205176 0.249996 Co\n0.000000 -0.000000 0.500000 Co\n0.750013 0.409448 0.563034 Se\n0.249989 0.590552 0.436966 Se\n0.250002 0.590545 0.063052 Se\n0.749999 0.409456 0.936949 Se\n0.749930 0.859179 0.750059 Cl\n0.250071 0.140822 0.249941 Cl\n0.033817 0.746533 0.412904 O\n0.466376 0.746362 0.413097 O\n0.533811 0.253488 0.912898 O\n0.250000 -0.012567 0.610982 O\n0.750000 0.012566 0.389018 O\n0.966361 0.253628 0.913071 O\n0.033640 0.746373 0.086929 O\n0.750006 0.012574 0.110983 O\n0.966184 0.253467 0.587097 O\n0.533625 0.253639 0.586904 O\n0.466190 0.746513 0.087102 O\n0.249770 0.574613 0.621927 O\n0.749804 0.425389 0.121906 O\n0.250197 0.574611 0.878094 O\n0.249995 -0.012574 0.889018 O\n0.750231 0.425387 0.378074 O\n",
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"formula_full": "Y2 Co6 Se4 Cl2 O16",
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{
"id": "jvasp-97546",
"created_at": "2022-09-04T14:36:04.419386Z",
"updated_at": "2022-09-04T14:36:04.419405Z",
"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n6.177943 0.000000 -1.728858\n0.000000 12.439054 0.000000\n-0.041080 0.000000 9.195583\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.384803 0.629953 0.730076 H\n0.615196 0.129954 0.769923 H\n0.884277 0.419092 0.682315 H\n0.115723 0.919092 0.817685 H\n0.115723 0.580908 0.317685 H\n0.884277 0.080908 0.182315 H\n0.896947 0.293091 0.755963 H\n0.103052 0.793091 0.744036 H\n0.103052 0.706909 0.244036 H\n0.896947 0.206909 0.255963 H\n0.705878 0.323803 0.592836 H\n0.294121 0.823803 0.907163 H\n0.294121 0.676197 0.407163 H\n0.705878 0.176197 0.092837 H\n0.037002 0.812453 0.908354 H\n0.037002 0.687546 0.408354 H\n0.962997 0.187547 0.091645 H\n0.384803 0.870046 0.230077 H\n0.615196 0.370046 0.269923 H\n0.962997 0.312453 0.591645 H\n0.176110 0.593806 0.778316 H\n0.181305 0.449107 0.098672 H\n0.818694 0.949107 0.401328 H\n0.818694 0.550893 0.901327 H\n0.823889 0.093806 0.721683 H\n0.181305 0.050893 0.598672 H\n0.188384 0.359809 0.979056 H\n0.811616 0.859809 0.520943 H\n0.188384 0.140191 0.479056 H\n0.509281 0.317430 0.871615 H\n0.811616 0.640191 0.020944 H\n0.490718 0.682570 0.128384 H\n0.509281 0.182570 0.371615 H\n0.442190 0.409291 0.742774 H\n0.557809 0.909291 0.757225 H\n0.557809 0.590708 0.257226 H\n0.442190 0.090709 0.242774 H\n0.823889 0.406194 0.221683 H\n0.176110 0.906194 0.278317 H\n0.490718 0.817430 0.628384 H\n0.247325 0.130978 0.925982 Se\n0.247325 0.369022 0.425982 Se\n0.752674 0.869022 0.074018 Se\n0.752674 0.630978 0.574018 Se\n0.136863 0.662522 0.342623 N\n0.863136 0.162522 0.157376 N\n0.863136 0.337477 0.657376 N\n0.136863 0.837477 0.842623 N\n0.323992 0.876907 0.317311 O\n0.676007 0.376907 0.182689 O\n0.541132 0.107561 0.345530 O\n0.458867 0.607561 0.154470 O\n0.458867 0.892439 0.654470 O\n0.541132 0.392439 0.845529 O\n0.211113 0.061474 0.498909 O\n0.788887 0.561474 0.001090 O\n0.788887 0.938526 0.501090 O\n0.211113 0.438526 -0.001091 O\n0.290611 0.050662 0.076170 O\n0.709388 0.550662 0.423830 O\n0.709388 0.949338 0.923829 O\n0.290611 0.449338 0.576170 O\n0.915256 0.733960 0.554189 O\n0.915256 0.766039 0.054189 O\n0.084743 0.266039 0.445810 O\n0.117282 0.061074 0.770887 O\n0.882717 0.561074 0.729112 O\n0.882717 0.938926 0.229112 O\n0.117282 0.438926 0.270887 O\n0.479910 0.183784 0.906529 O\n0.520090 0.683784 0.593470 O\n0.520090 0.816215 0.093471 O\n0.479910 0.316216 0.406529 O\n0.323992 0.623093 0.817310 O\n0.084743 0.233960 0.945810 O\n0.676007 0.123093 0.682689 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-H-N-O-Se",
"density": 2.3228075153812164,
"density_atomic": 0.1105165609963131,
"volume": 705.7765758979971,
"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy_above_hull": 3.2332808380341884,
"spacegroup": 14
},
{
"id": "jvasp-52768",
"created_at": "2022-09-04T14:37:34.541351Z",
"updated_at": "2022-09-04T14:37:34.541376Z",
"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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],
"chemical_system": "F-K-Na-O-V",
"density": 3.059732557870346,
"density_atomic": 0.07002960705905482,
"volume": 142.7967458330469,
"volume_molar": 8.59942103476552,
"formula_full": "K2 Na1 V1 O1 F5",
"formula_reduced": "K2NaVOF5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 0.1145694112499999,
"spacegroup": 107
},
{
"id": "jvasp-48295",
"created_at": "2022-09-04T14:36:31.792529Z",
"updated_at": "2022-09-04T14:36:31.792549Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.660981 4.100991 -0.018650\n-4.660981 4.100991 0.018650\n-2.703889 0.000000 5.875068\nLi Mn P H O\n1 1 3 1 10\ndirect\n-0.110124 -0.110124 0.500000 Li\n0.679373 0.679373 -0.000000 Mn\n0.202683 0.560661 0.088634 P\n0.580768 0.580768 0.500000 P\n0.560661 0.202683 0.911366 P\n0.230922 0.230922 0.000000 H\n0.357236 0.673249 0.937732 O\n0.699550 0.990655 -0.001285 O\n0.618939 0.754574 0.628206 O\n0.326187 0.595520 0.339255 O\n0.305865 0.166869 0.877747 O\n0.166869 0.305865 0.122253 O\n0.595520 0.326187 0.660745 O\n0.754574 0.618939 0.371794 O\n0.990655 0.699550 0.001285 O\n0.673249 0.357236 0.062268 O\n",
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],
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"density_atomic": 0.07136930075297902,
"volume": 224.186027202069,
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"formula_full": "Li1 Mn1 P3 H1 O10",
"formula_reduced": "LiMnP3HO10",
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}
]
}