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{
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{
"id": "jvasp-119745",
"created_at": "2022-09-04T14:38:49.841467Z",
"updated_at": "2022-09-04T14:38:49.841494Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.138158 0.000000 0.000000\n0.000000 4.986581 0.500674\n0.000000 0.521460 8.883901\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.767088 0.073586 0.309672 Li\n0.232913 0.073586 0.309672 Li\n0.725131 0.289146 0.763004 Li\n0.274869 0.289146 0.763004 Li\n0.771206 0.770791 -0.047882 Li\n0.228794 0.770791 -0.047882 Li\n0.500000 0.551154 0.326505 Fe\n-0.000000 0.958547 0.645504 Fe\n0.500000 0.784081 0.625895 P\n-0.000000 0.525459 0.444665 P\n-0.000000 0.223730 0.010725 C\n0.500000 0.349496 0.061671 C\n0.500000 0.255644 0.936355 O\n0.300751 0.884995 0.713212 O\n0.699249 0.884995 0.713212 O\n-0.000000 0.380322 0.613512 O\n0.500000 0.476226 0.639988 O\n-0.000000 0.837299 0.440861 O\n0.500000 0.194227 0.192022 O\n0.798477 0.440982 0.361015 O\n0.201523 0.440982 0.361015 O\n-0.000000 0.104399 0.148265 O\n0.500000 0.613789 0.065571 O\n-0.000000 0.069285 0.901754 O\n0.500000 0.898810 0.453598 O\n-0.000000 0.483805 0.969671 O\n",
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{
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"structure_string": "Ba6 Ca2 Ta1 Ru3 O18\n1.0\n5.962677 -0.000052 -0.000198\n2.981386 5.163806 -0.000000\n0.000445 -0.000257 14.797178\nBa Ca Ta Ru O\n6 2 1 3 18\ndirect\n0.333333 0.333334 0.607015 Ba\n0.666666 0.666668 0.410565 Ba\n0.666667 0.666667 0.100781 Ba\n0.333329 0.333336 0.908670 Ba\n0.999998 0.000001 0.752246 Ba\n-0.000000 0.000001 0.247737 Ba\n0.000001 0.000000 0.501611 Ca\n0.999998 0.000002 -0.000397 Ca\n0.333332 0.333334 0.344818 Ta\n0.333335 0.333333 0.155492 Ru\n0.666669 0.666667 0.658154 Ru\n0.666661 0.666670 0.842799 Ru\n0.177535 0.644939 0.086980 O\n0.484183 0.031633 0.246490 O\n0.515825 0.515832 0.749993 O\n0.968344 0.515829 0.749996 O\n0.515825 0.968345 0.749993 O\n0.177535 0.177528 0.086980 O\n0.644946 0.177527 0.086984 O\n0.823768 0.823785 0.908884 O\n0.172485 0.172489 0.407995 O\n0.823768 0.352449 0.908884 O\n0.822468 0.822462 0.589827 O\n0.355080 0.822462 0.589823 O\n0.822467 0.355072 0.589827 O\n0.031632 0.484185 0.246489 O\n0.655025 0.172489 0.407996 O\n0.172485 0.655028 0.407995 O\n0.352434 0.823784 0.908881 O\n0.484183 0.484185 0.246490 O\n",
"nsites": 30,
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],
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"density_atomic": 0.06584593476288998,
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"formula_full": "Ba6 Ca2 Ta1 Ru3 O18",
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{
"id": "jvasp-111931",
"created_at": "2022-09-04T14:38:52.464187Z",
"updated_at": "2022-09-04T14:38:52.464214Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.748492 0.000000 0.000000\n0.000000 4.968647 0.371817\n0.000000 -0.048168 8.305137\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477584 0.798132 0.810994 Li\n0.977584 0.201868 0.189006 Li\n0.250904 0.229997 0.659383 Mn\n0.750904 0.770003 0.340617 Mn\n0.249906 0.299867 0.939010 C\n0.749906 0.700133 0.060990 C\n0.756664 0.253775 0.589555 S\n0.256664 0.746225 0.410445 S\n0.777144 0.508719 0.179331 O\n0.435128 0.794203 0.314593 O\n0.081107 0.841337 0.319937 O\n0.770142 0.122094 0.433124 O\n0.233861 0.449251 0.456457 O\n0.733861 0.550749 0.543544 O\n0.277144 0.491281 0.820669 O\n0.581107 0.158663 0.680063 O\n0.935128 0.205797 0.685408 O\n0.760736 0.939392 0.122523 O\n0.260736 0.060608 0.877478 O\n0.708976 0.660924 0.920386 O\n0.270142 0.877906 0.566877 O\n0.208976 0.339076 0.079615 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07896643842539888,
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"formula_full": "Li2 Mn2 C2 S2 O14",
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"formula_anonymous": "ABCDE7",
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{
"id": "jvasp-119213",
"created_at": "2022-09-04T14:38:50.296930Z",
"updated_at": "2022-09-04T14:38:50.296945Z",
"structure_string": "Ba2 Nd1 Tl1 Cu2 O7\n1.0\n3.909471 -0.000000 0.000000\n0.000000 3.932126 0.000000\n-0.000000 -0.000000 12.735752\nBa Nd Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.498435 0.793859 Ba\n0.500000 0.498435 0.206141 Ba\n0.500000 0.497517 0.500000 Nd\n-0.000000 0.940070 -0.000000 Tl\n-0.000000 0.998229 0.635114 Cu\n-0.000000 0.998229 0.364886 Cu\n0.500000 0.996806 0.619429 O\n-0.000000 0.498243 0.620161 O\n0.500000 0.996806 0.380571 O\n-0.000000 0.498243 0.379839 O\n-0.000000 0.013120 0.832532 O\n-0.000000 0.013120 0.167468 O\n0.500000 0.600958 -0.000000 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.06640080385333667,
"volume": 195.78076236417044,
"volume_molar": 9.069379300439575,
"formula_full": "Ba2 Nd1 Tl1 Cu2 O7",
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},
{
"id": "jvasp-119715",
"created_at": "2022-09-04T14:38:50.456675Z",
"updated_at": "2022-09-04T14:38:50.456702Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.614628 -0.051791 -0.078871\n-2.796785 4.901179 -2.144666\n0.096829 0.024956 7.341067\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.636381 0.237335 0.317205 Cr\n0.363619 0.762666 0.682795 Cr\n0.000000 0.000000 0.500000 Ag\n0.241899 0.494560 0.957925 H\n0.701202 0.432552 0.800211 H\n0.758102 0.505441 0.042075 H\n0.298799 0.567449 0.199789 H\n0.170485 0.919801 0.744614 O\n0.777407 0.577579 0.937812 O\n0.222594 0.422422 0.062188 O\n0.607999 0.298785 0.547904 O\n0.829515 0.080200 0.255387 O\n0.680227 0.967474 0.828466 O\n0.319774 0.032527 0.171534 O\n0.209876 0.473491 0.712455 O\n0.790124 0.526510 0.287545 O\n0.392001 0.701217 0.452096 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.08941677104998472,
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"formula_full": "Sc1 Cr2 Ag1 H4 O10",
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{
"id": "jvasp-120477",
"created_at": "2022-09-04T14:38:52.790918Z",
"updated_at": "2022-09-04T14:38:52.790945Z",
"structure_string": "K1 Li1 Al2 Si4 O10 F2\n1.0\n5.289807 -0.005804 0.499156\n-2.718660 4.537728 0.499156\n-0.008150 -0.014365 10.344890\nK Li Al Si O F\n1 1 2 4 10 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Li\n0.830140 0.169861 0.500000 Al\n0.169861 0.830139 0.500000 Al\n0.585721 0.248953 0.231384 Si\n0.414279 0.751047 0.768617 Si\n0.751047 0.414279 0.768617 Si\n0.248953 0.585721 0.231384 Si\n0.546233 0.546232 0.824584 O\n0.453768 0.453768 0.175417 O\n0.171460 0.537112 0.396838 O\n0.828541 0.462889 0.603163 O\n0.462889 0.828541 0.603163 O\n0.571853 0.059600 0.831700 O\n0.940401 0.428148 0.168300 O\n0.059600 0.571852 0.831701 O\n0.428148 0.940400 0.168300 O\n0.537112 0.171460 0.396838 O\n0.878498 0.878498 0.412126 F\n0.121503 0.121502 0.587875 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.7449626924377477,
"density_atomic": 0.08057096920373032,
"volume": 248.22836559689824,
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"formula_full": "K1 Li1 Al2 Si4 O10 F2",
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{
"id": "jvasp-120529",
"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
"nsites": 20,
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],
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"density_atomic": 0.08186714642483629,
"volume": 244.29824262120044,
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"formula_full": "K1 Mg3 Al1 Si3 O11 F1",
"formula_reduced": "KMg3AlSi3O11F",
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{
"id": "jvasp-122475",
"created_at": "2022-09-04T14:38:53.186482Z",
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"structure_string": "Na1 Ca3 Mg1 Fe1 Si4 O14\n1.0\n5.045765 -0.015534 0.114643\n0.071789 7.804254 0.050435\n0.073210 -0.010486 7.886187\nNa Ca Mg Fe Si O\n1 3 1 1 4 14\ndirect\n0.507566 0.816350 0.334540 Na\n0.511199 0.345909 0.183099 Ca\n0.504116 0.160634 0.653626 Ca\n0.479771 0.653803 0.827007 Ca\n0.996841 0.493908 0.501405 Mg\n0.006703 0.010816 0.000879 Fe\n0.951684 0.637359 0.136866 Si\n0.067394 0.143156 0.362805 Si\n0.928110 0.361390 0.853525 Si\n0.052176 0.859421 0.642192 Si\n0.819898 0.825860 0.091785 O\n0.231701 0.309095 0.429765 O\n0.775346 0.187332 0.930222 O\n0.190419 0.674541 0.606029 O\n0.210061 0.933957 0.810535 O\n0.766673 0.410158 0.683721 O\n0.750478 0.161228 0.368975 O\n0.801206 0.568850 0.309123 O\n0.734816 0.868302 0.663432 O\n0.245146 0.350941 0.840621 O\n0.174928 0.984983 0.486472 O\n0.270302 0.623894 0.121177 O\n0.207363 0.106028 0.173323 O\n0.816118 0.512080 0.988885 O\n",
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],
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"volume": 310.49149411019494,
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"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
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{
"id": "jvasp-95533",
"created_at": "2022-09-04T14:36:21.613639Z",
"updated_at": "2022-09-04T14:36:21.613649Z",
"structure_string": "Li1 Co1 H24 C8 N8 O12\n1.0\n8.750542 -0.000000 0.000000\n-4.375271 7.578192 0.000000\n0.000000 0.000000 7.096125\nLi Co H C N O\n1 1 24 8 8 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.643581 0.080713 0.342091 H\n0.426638 0.853276 0.865279 H\n0.529671 0.264835 0.620742 H\n0.735165 0.470329 0.620742 H\n0.470329 0.735165 0.379259 H\n0.573362 0.146724 0.134722 H\n0.264835 0.529671 0.379259 H\n0.080713 0.437131 0.657910 H\n0.146724 0.573362 0.865279 H\n0.426638 0.573362 0.865279 H\n0.643581 0.562869 0.342091 H\n0.080713 0.643582 0.657910 H\n0.853276 0.426638 0.134722 H\n0.735165 0.264835 0.620742 H\n0.919287 0.356418 0.342091 H\n0.356418 0.437131 0.657910 H\n0.562869 0.643582 0.657910 H\n0.919287 0.562869 0.342091 H\n0.437131 0.080713 0.342091 H\n0.573362 0.426638 0.134722 H\n0.562869 0.919287 0.657910 H\n0.264835 0.735165 0.379259 H\n0.356418 0.919287 0.657910 H\n0.437131 0.356418 0.342091 H\n0.426939 0.853878 0.711057 C\n0.333333 0.666667 0.429068 C\n0.666667 0.333333 0.570932 C\n0.426939 0.573061 0.711057 C\n0.853878 0.426939 0.288944 C\n0.573061 0.146122 0.288944 C\n0.573061 0.426939 0.288944 C\n0.146122 0.573061 0.711057 C\n0.666667 0.333333 0.359001 N\n0.891059 0.782119 0.848476 N\n0.891059 0.108940 0.848476 N\n0.782119 0.891059 0.151525 N\n0.108940 0.217881 0.151525 N\n0.333333 0.666667 0.641000 N\n0.108940 0.891059 0.151525 N\n0.217881 0.108940 0.848476 N\n0.819050 0.638101 0.931917 O\n0.819050 0.180950 0.931917 O\n0.784910 0.892454 0.328778 O\n0.215090 0.107546 0.671223 O\n0.107546 0.892454 0.328778 O\n0.180950 0.361899 0.068083 O\n0.180950 0.819050 0.068083 O\n0.638101 0.819050 0.068083 O\n0.892454 0.784910 0.671223 O\n0.107546 0.215090 0.328778 O\n0.892454 0.107546 0.671223 O\n0.361899 0.180950 0.931917 O\n",
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"elements": [
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"volume_molar": 5.247820329266778,
"formula_full": "Li1 Co1 H24 C8 N8 O12",
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},
{
"id": "jvasp-61639",
"created_at": "2022-09-04T14:36:20.598817Z",
"updated_at": "2022-09-04T14:36:20.598851Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335711 4.335711 4.469813\n4.335711 -4.335711 4.469813\n4.335711 4.335711 -4.469813\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971951 0.014798 0.349043 Na\n0.665754 0.622908 0.650956 Na\n0.377092 0.028048 0.042847 Na\n0.985201 0.334245 0.957153 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490430 0.250311 0.732030 Si\n0.518281 0.758399 0.267970 Si\n0.749688 0.481718 0.240119 Si\n0.241600 0.509570 0.759881 Si\n0.000000 0.000000 0.000000 Cl\n0.306175 0.589239 0.017803 O\n0.410761 0.428563 0.716936 O\n0.003079 0.309708 0.610815 O\n0.690292 0.301109 0.693371 O\n0.607736 0.996921 0.306629 O\n0.282815 0.009914 0.566530 O\n0.443384 0.716285 0.433470 O\n0.283715 0.717184 0.727098 O\n0.990085 0.556616 0.272901 O\n0.711627 0.693824 0.283064 O\n0.571436 0.288373 0.982197 O\n0.698891 0.392263 0.389184 O\n",
"nsites": 23,
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"elements": [
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],
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"volume": 336.10114977868864,
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
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},
{
"id": "jvasp-43823",
"created_at": "2022-09-04T14:36:20.917823Z",
"updated_at": "2022-09-04T14:36:20.917846Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.282534323739424,
"density_atomic": 0.08678573872395026,
"volume": 172.83945750248537,
"volume_molar": 6.9390902797467,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy_above_hull": 2.6140246176666664,
"spacegroup": 1
},
{
"id": "jvasp-48330",
"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-Li-Mn-Na-O-P",
"density": 2.84419449862876,
"density_atomic": 0.08424792501896888,
"volume": 332.3523991088878,
"volume_molar": 7.148117604847931,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
"formula_anonymous": "ABCDE3F7",
"energy_above_hull": 2.2396397731937605,
"spacegroup": 11
}
]
}