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{
"id": "jvasp-98145",
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"structure_string": "Na12 Al4 P12 N4 O36\n1.0\n9.295084 -0.000000 -0.000000\n0.000000 9.295084 -0.000000\n0.000000 0.000000 9.295084\nNa Al P N O\n12 4 12 4 36\ndirect\n0.763286 0.736713 0.263287 Na\n0.736713 0.263287 0.763286 Na\n0.263287 0.763286 0.736713 Na\n0.236713 0.236713 0.236713 Na\n0.141812 0.358188 0.641812 Na\n0.358188 0.641812 0.141812 Na\n0.641812 0.141812 0.358188 Na\n0.452149 0.452149 0.452149 Na\n0.858187 0.858187 0.858187 Na\n0.047851 0.547851 0.952149 Na\n0.952149 0.047851 0.547851 Na\n0.547851 0.952149 0.047851 Na\n0.168946 0.831054 0.331054 Al\n0.668946 0.668946 0.668946 Al\n0.831054 0.331054 0.168946 Al\n0.331054 0.168946 0.831054 Al\n0.328209 0.080075 0.508780 P\n0.008780 0.171791 0.919925 P\n0.919925 0.008780 0.171791 P\n0.991219 0.671790 0.580074 P\n0.491219 0.828209 0.419925 P\n0.580074 0.991219 0.671790 P\n0.828209 0.419925 0.491219 P\n0.671790 0.580074 0.991219 P\n0.419925 0.491219 0.828209 P\n0.080075 0.508780 0.328209 P\n0.171791 0.919925 0.008780 P\n0.508780 0.328209 0.080075 P\n0.941912 0.558088 0.441912 N\n0.558088 0.441912 0.941912 N\n0.441912 0.941912 0.558088 N\n0.058088 0.058088 0.058088 N\n0.983547 0.902322 0.282109 O\n0.148629 0.249943 0.878739 O\n0.378739 0.351370 0.750057 O\n0.121260 0.648629 0.250057 O\n0.648629 0.250057 0.121260 O\n0.250057 0.121260 0.648629 O\n0.940196 0.086383 0.799965 O\n0.059803 0.586382 0.700035 O\n0.299965 0.559803 0.913617 O\n0.559803 0.913617 0.299965 O\n0.700035 0.059803 0.586382 O\n0.913617 0.299965 0.559803 O\n0.586382 0.700035 0.059803 O\n0.351370 0.750057 0.378739 O\n0.799965 0.940196 0.086383 O\n0.902322 0.282109 0.983547 O\n0.851370 0.749943 0.621260 O\n0.621260 0.851370 0.749943 O\n0.097677 0.782109 0.516452 O\n0.597677 0.717891 0.483547 O\n0.516452 0.097677 0.782109 O\n0.483547 0.597677 0.717891 O\n0.782109 0.516452 0.097677 O\n0.282109 0.983547 0.902322 O\n0.413617 0.200035 0.440196 O\n0.086383 0.799965 0.940196 O\n0.440196 0.413617 0.200035 O\n0.878739 0.148629 0.249943 O\n0.016453 0.402323 0.217891 O\n0.402323 0.217891 0.016453 O\n0.217891 0.016453 0.402323 O\n0.249943 0.878739 0.148629 O\n0.749943 0.621260 0.851370 O\n0.750057 0.378739 0.351370 O\n0.200035 0.440196 0.413617 O\n0.717891 0.483547 0.597677 O\n",
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],
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"density_atomic": 0.08467378159533905,
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"volume_molar": 7.112167009122332,
"formula_full": "Na12 Al4 P12 N4 O36",
"formula_reduced": "Na3AlP3NO9",
"formula_anonymous": "ABC3D3E9",
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"spacegroup": 198
},
{
"id": "jvasp-88522",
"created_at": "2022-09-04T14:35:55.559712Z",
"updated_at": "2022-09-04T14:35:55.559743Z",
"structure_string": "Ba1 Al3 P2 H2 O14\n1.0\n5.344648 3.229111 -3.551498\n-5.344648 3.229111 3.551498\n0.224289 0.000000 7.447078\nBa Al P H O\n1 3 2 2 14\ndirect\n0.000579 -0.000579 0.001257 Ba\n0.000582 0.999417 0.501255 Al\n0.500582 0.999416 0.501249 Al\n0.000583 0.499418 0.501249 Al\n0.276811 0.723188 0.882192 P\n0.724352 0.275647 0.120307 P\n0.326574 0.673425 0.348422 H\n0.674578 0.325422 0.654051 H\n0.024913 0.214846 0.593314 O\n0.785153 0.975087 0.593314 O\n0.688299 0.311701 0.534145 O\n0.312864 0.687135 0.468342 O\n0.882066 0.500345 0.209632 O\n0.499654 0.117933 0.209632 O\n0.134376 0.865623 0.782811 O\n0.119097 0.498491 0.792864 O\n0.866790 0.133210 0.219698 O\n0.976258 0.783986 0.409200 O\n0.655143 0.344857 0.881554 O\n0.346022 0.653978 0.120947 O\n0.501508 0.880902 0.792864 O\n0.216014 0.023741 0.409200 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08390714572470069,
"volume": 262.1945939167326,
"volume_molar": 7.177148868534561,
"formula_full": "Ba1 Al3 P2 H2 O14",
"formula_reduced": "BaAl3P2(HO7)2",
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{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"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",
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{
"id": "jvasp-98415",
"created_at": "2022-09-04T14:35:54.745857Z",
"updated_at": "2022-09-04T14:35:54.745881Z",
"structure_string": "K2 Al2 H4 C2 O10\n1.0\n3.099975 5.997269 -0.000000\n-3.099975 5.997269 -0.000000\n0.000000 0.000000 5.668112\nK Al H C O\n2 2 4 2 10\ndirect\n0.341492 0.341492 0.750000 K\n0.658509 0.658509 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.213875 0.625580 0.250000 H\n0.374420 0.786125 0.750000 H\n0.786125 0.374420 0.750000 H\n0.625580 0.213875 0.250000 H\n0.786864 0.786864 0.750000 C\n0.213136 0.213136 0.250000 C\n0.320126 0.320126 0.250000 O\n0.784159 0.190317 0.250000 O\n0.809683 0.215841 0.750000 O\n0.215841 0.809683 0.750000 O\n0.190317 0.784159 0.250000 O\n0.159490 0.159490 0.450545 O\n0.840510 0.840510 0.549454 O\n0.159490 0.159490 0.049454 O\n0.840510 0.840510 0.950545 O\n0.679874 0.679874 0.750000 O\n",
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"elements": [
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],
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"density": 2.5228972252015205,
"density_atomic": 0.09489642601814773,
"volume": 210.75609313437428,
"volume_molar": 6.346014294414358,
"formula_full": "K2 Al2 H4 C2 O10",
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{
"id": "jvasp-86518",
"created_at": "2022-09-04T14:36:00.005456Z",
"updated_at": "2022-09-04T14:36:00.005493Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.995790 0.083509 -1.465510\n-1.492728 6.129076 -3.152932\n0.007715 0.003278 7.374639\nK C Br N O\n2 2 2 4 8\ndirect\n0.328022 0.278892 0.127350 K\n0.671977 0.721109 0.872650 K\n0.952559 0.243085 0.537849 C\n0.047441 0.756917 0.462152 C\n0.796815 0.203473 0.711292 Br\n0.203184 0.796528 0.288709 Br\n0.822474 0.638335 0.369422 N\n0.177525 0.361666 0.630578 N\n0.834137 0.158926 0.323753 N\n0.165862 0.841075 0.676248 N\n0.272900 0.421441 0.825464 O\n0.714947 0.587805 0.473432 O\n0.727099 0.578560 0.174537 O\n0.371862 0.945516 0.741801 O\n0.628137 0.054485 0.258199 O\n0.285052 0.412196 0.526569 O\n0.924616 0.179103 0.194245 O\n0.075383 0.820898 0.805756 O\n",
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"formula_full": "K2 C2 Br2 N4 O8",
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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,
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"elements": [
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"H",
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],
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"density_atomic": 0.1105165609963131,
"volume": 705.7765758979971,
"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
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},
{
"id": "jvasp-95284",
"created_at": "2022-09-04T14:36:00.437065Z",
"updated_at": "2022-09-04T14:36:00.437094Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
"nsites": 48,
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"elements": [
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],
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"density_atomic": 0.08416386734948819,
"volume": 570.3159979647952,
"volume_molar": 7.155256702966398,
"formula_full": "Sr4 Mg4 P12 N20 O8",
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"spacegroup": 14
},
{
"id": "jvasp-50870",
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{
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"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
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