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{
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{
"id": "jvasp-58508",
"created_at": "2022-09-04T14:37:27.964678Z",
"updated_at": "2022-09-04T14:37:27.964704Z",
"structure_string": "Ba2 Tl2 Cu2 O8\n1.0\n3.686763 -0.000000 -0.477857\n-0.061937 3.686243 -0.477857\n0.214767 0.218406 16.117957\nBa Tl Cu O\n2 2 2 8\ndirect\n0.117802 0.117802 0.235604 Ba\n0.882197 0.882198 0.764396 Ba\n0.287418 0.287419 0.574836 Tl\n0.712581 0.712582 0.425164 Tl\n0.544151 0.544151 0.088303 Cu\n0.455849 0.455849 0.911697 Cu\n0.778491 0.778492 0.556983 O\n0.943231 0.443232 0.886463 O\n0.556769 0.056769 0.113537 O\n0.649053 0.649053 0.298106 O\n0.056769 0.556769 0.113537 O\n0.443230 0.943231 0.886463 O\n0.350946 0.350947 0.701894 O\n0.221508 0.221509 0.443018 O\n",
"nsites": 14,
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],
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"volume": 219.81749173568411,
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"formula_full": "Ba2 Tl2 Cu2 O8",
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{
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"created_at": "2022-09-04T14:37:19.709700Z",
"updated_at": "2022-09-04T14:37:19.709723Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.499150 0.000000 0.000000\n0.000000 7.401838 0.000000\n0.000000 0.000000 7.995618\nLi Mn P O\n4 4 4 16\ndirect\n0.363534 0.487738 0.234997 Li\n0.363534 0.987738 0.265003 Li\n0.863534 0.012262 0.734997 Li\n0.863534 0.512262 0.765003 Li\n0.981114 0.791162 0.073720 Mn\n0.981114 0.291162 0.426280 Mn\n0.481114 0.708839 0.573720 Mn\n0.481114 0.208839 0.926280 Mn\n0.500095 0.753220 0.958113 P\n0.500095 0.253220 0.541887 P\n0.000095 0.746780 0.458113 P\n0.000095 0.246780 0.041887 P\n0.618335 0.945526 0.944389 O\n0.330352 0.714904 0.809583 O\n0.330352 0.214903 0.690418 O\n0.618335 0.445526 0.555611 O\n0.853166 0.761515 0.624711 O\n0.722766 0.123569 0.537377 O\n0.222766 0.876432 0.462623 O\n0.353166 0.738486 0.124711 O\n0.118335 0.554474 0.444389 O\n0.830352 0.785097 0.309583 O\n0.830352 0.285097 0.190417 O\n0.118335 0.054474 0.055611 O\n0.853166 0.261515 0.875289 O\n0.222766 0.376431 0.037377 O\n0.353166 0.238485 0.375289 O\n0.722766 0.623569 0.962623 O\n",
"nsites": 28,
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"P",
"O"
],
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"density_atomic": 0.0860341460856996,
"volume": 325.45217537358803,
"volume_molar": 6.999710038385546,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5567366773399014,
"spacegroup": 33
},
{
"id": "jvasp-47609",
"created_at": "2022-09-04T14:37:28.346297Z",
"updated_at": "2022-09-04T14:37:28.346320Z",
"structure_string": "Li2 Co2 Sn2 O8\n1.0\n-3.136563 1.747850 4.802589\n-3.136563 5.110541 0.047026\n-3.136563 -1.747850 -4.802589\nLi Co Sn O\n2 2 2 8\ndirect\n0.749999 0.120191 0.629808 Li\n0.250000 0.879809 0.370190 Li\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 0.500000 -0.000001 Sn\n-0.000000 0.500000 0.499999 Sn\n0.541391 0.746372 0.795017 O\n0.958608 0.746372 0.212235 O\n0.989453 0.277567 0.232979 O\n0.510547 0.756473 0.232979 O\n0.489453 0.243526 0.767020 O\n0.010546 0.722433 0.767020 O\n0.041391 0.253628 0.787763 O\n0.458608 0.253628 0.204981 O\n",
"nsites": 14,
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"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.379958745169474,
"density_atomic": 0.091234389068274,
"volume": 153.45090971698505,
"volume_molar": 6.600735557612397,
"formula_full": "Li2 Co2 Sn2 O8",
"formula_reduced": "LiCoSnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-47662",
"created_at": "2022-09-04T14:37:14.694112Z",
"updated_at": "2022-09-04T14:37:14.694132Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n2.798257 4.100936 0.000000\n-2.798257 4.100936 0.000000\n0.000000 0.000000 6.164035\nLi Ni P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.183350 0.183350 0.250000 Ni\n0.816651 0.816651 0.750001 Ni\n0.139908 0.139908 0.750001 P\n0.860093 0.860093 0.250000 P\n0.243604 0.802159 0.750001 O\n0.197842 0.756397 0.250000 O\n0.251186 0.251186 0.548199 O\n0.748815 0.748815 0.048198 O\n0.251186 0.251186 0.951802 O\n0.748815 0.748815 0.451802 O\n0.756397 0.197842 0.250000 O\n0.802159 0.243604 0.750001 O\n",
"nsites": 14,
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"elements": [
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"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
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"spacegroup": 63
},
{
"id": "jvasp-50686",
"created_at": "2022-09-04T14:37:28.036817Z",
"updated_at": "2022-09-04T14:37:28.036847Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n5.252208 0.000000 -0.835176\n-2.626103 4.538614 0.417588\n-1.215482 -0.000000 7.696592\nLi Cu P O\n2 2 2 8\ndirect\n-0.013981 0.181915 0.970403 Li\n0.804104 0.818084 0.470403 Li\n0.301352 0.889137 0.326752 Cu\n0.412214 0.110862 0.826752 Cu\n0.326222 0.642448 0.696754 P\n0.683775 0.357551 0.196754 P\n0.104598 0.770078 0.661899 O\n0.405337 0.643046 0.521249 O\n0.192105 0.328232 0.774920 O\n0.603072 -0.132913 0.839424 O\n0.334519 0.229921 0.161899 O\n0.762291 0.356953 0.021248 O\n0.863873 0.671767 0.274920 O\n0.735985 0.132913 0.339425 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07827260821903526,
"volume": 178.86206066907727,
"volume_molar": 7.6938036140917365,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-42732",
"created_at": "2022-09-04T14:37:30.010166Z",
"updated_at": "2022-09-04T14:37:30.010186Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n0.000000 4.078577 -0.000970\n9.511135 0.000000 0.000000\n0.000000 -2.040056 -4.740477\nLi V O F\n2 2 2 8\ndirect\n0.745111 0.508791 0.988215 Li\n0.254889 0.008792 0.011785 Li\n0.848914 0.258738 0.499266 V\n0.151086 0.758738 0.500734 V\n0.757007 0.758719 0.500813 O\n0.242993 0.258720 0.499187 O\n0.627737 0.123161 0.236961 F\n0.624130 0.390054 0.226326 F\n0.896923 0.127423 0.772188 F\n0.890087 0.394347 0.761525 F\n0.109913 0.894346 0.238475 F\n0.103077 0.627423 0.227813 F\n0.375871 0.890054 0.773675 F\n0.372263 0.623161 0.763039 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "F-Li-O-V",
"density": 2.7064641092584987,
"density_atomic": 0.07612381282496354,
"volume": 183.91091408139414,
"volume_molar": 7.910981513560156,
"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
"formula_anonymous": "ABCD4",
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"spacegroup": 20
},
{
"id": "jvasp-41730",
"created_at": "2022-09-04T14:37:27.771579Z",
"updated_at": "2022-09-04T14:37:27.771598Z",
"structure_string": "K2 Nd2 Ge2 S8\n1.0\n0.000000 6.629967 0.019602\n6.723758 0.000000 0.000000\n0.000000 -2.613391 -8.190989\nK Nd Ge S\n2 2 2 8\ndirect\n0.733211 0.990944 0.935352 K\n0.266790 0.490944 0.064648 K\n0.229615 0.503009 0.553394 Nd\n0.770386 0.003009 0.446606 Nd\n0.781214 0.473377 0.685025 Ge\n0.218786 0.973377 0.314976 Ge\n0.581998 0.469811 0.848172 S\n0.026584 0.232392 0.730751 S\n0.985979 0.744275 0.716297 S\n0.420476 0.919193 0.573663 S\n0.579525 0.419192 0.426338 S\n0.014022 0.244275 0.283703 S\n0.973416 0.732392 0.269250 S\n0.418003 0.969811 0.151828 S\n",
"nsites": 14,
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"elements": [
"K",
"Nd",
"Ge",
"S"
],
"chemical_system": "Ge-K-Nd-S",
"density": 3.4980989693995195,
"density_atomic": 0.038377627425833186,
"volume": 364.79587038192363,
"volume_molar": 15.691800572190422,
"formula_full": "K2 Nd2 Ge2 S8",
"formula_reduced": "KNdGeS4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-122512",
"created_at": "2022-09-04T14:38:54.439370Z",
"updated_at": "2022-09-04T14:38:54.439397Z",
"structure_string": "Ho4 Mo4 O16 F4\n1.0\n12.246132 0.000000 0.000000\n-0.000000 4.773756 2.046350\n-0.000000 -0.009299 6.646352\nHo Mo O F\n4 4 16 4\ndirect\n0.050722 0.361278 0.800264 Ho\n0.449278 0.361278 0.300264 Ho\n0.949278 0.638723 0.199736 Ho\n0.550722 0.638723 0.699736 Ho\n0.855782 0.923976 0.628468 Mo\n0.644218 0.923976 0.128468 Mo\n0.355782 0.076025 0.871531 Mo\n0.144218 0.076025 0.371531 Mo\n0.654900 0.241003 0.905009 O\n0.154900 0.758997 0.594990 O\n0.434630 0.307805 0.962408 O\n0.934629 0.692196 0.537591 O\n0.430624 0.003151 0.663180 O\n0.565370 0.692196 0.037591 O\n0.845099 0.241003 0.405010 O\n0.778395 0.810180 0.206095 O\n0.930624 0.996850 0.836819 O\n0.345100 0.758997 0.094990 O\n0.065370 0.307805 0.462409 O\n0.221605 0.189821 0.793904 O\n0.721605 0.810180 0.706095 O\n0.278395 0.189821 0.293904 O\n0.069376 0.003151 0.163180 O\n0.569376 0.996850 0.336820 O\n0.900193 0.452269 0.964430 F\n0.400193 0.547731 0.535569 F\n0.599807 0.452269 0.464430 F\n0.099807 0.547731 0.035569 F\n",
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],
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"volume": 388.779076146958,
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{
"id": "jvasp-122491",
"created_at": "2022-09-04T14:38:54.367225Z",
"updated_at": "2022-09-04T14:38:54.367258Z",
"structure_string": "Ba4 Na4 V4 S16\n1.0\n9.428956 0.000000 0.000000\n-0.000000 6.137399 2.170412\n-0.000000 0.050970 12.188568\nBa Na V S\n4 4 4 16\ndirect\n0.882115 0.377103 0.344543 Ba\n0.617886 0.377103 0.844544 Ba\n0.117885 0.622897 0.655457 Ba\n0.382115 0.622897 0.155456 Ba\n0.121442 0.226387 0.022073 Na\n0.378558 0.226387 0.522073 Na\n0.878559 0.773613 0.977927 Na\n0.621442 0.773613 0.477927 Na\n0.117432 0.879094 0.316283 V\n0.382568 0.879094 0.816283 V\n0.882568 0.120906 0.683717 V\n0.617433 0.120906 0.183717 V\n0.330634 0.218231 0.766510 S\n0.169366 0.218231 0.266510 S\n0.064413 0.790970 0.164055 S\n0.435587 0.790970 0.664055 S\n0.935587 0.209030 0.835945 S\n0.564413 0.209030 0.335945 S\n0.432133 0.179709 0.075280 S\n0.705717 0.319408 0.591622 S\n0.567868 0.820291 0.924720 S\n0.932133 0.820291 0.424720 S\n0.294284 0.680592 0.408378 S\n0.205716 0.680592 0.908378 S\n0.830634 0.781769 0.733490 S\n0.794284 0.319408 0.091622 S\n0.067868 0.179709 0.575280 S\n0.669366 0.781769 0.233490 S\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Ba4 Na4 V4 S16",
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"spacegroup": 14
},
{
"id": "jvasp-121975",
"created_at": "2022-09-04T14:38:54.250046Z",
"updated_at": "2022-09-04T14:38:54.250072Z",
"structure_string": "Na2 Ca2 Si2 O8\n1.0\n7.133432 0.000000 0.000000\n-0.000000 4.770347 2.377515\n-0.000000 -0.024519 5.376199\nNa Ca Si O\n2 2 2 8\ndirect\n0.750000 0.683985 0.689640 Na\n0.250000 0.316016 0.310359 Na\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.624224 0.659454 Si\n0.750000 0.375776 0.340545 Si\n0.250000 0.288163 0.756034 O\n0.750000 0.711838 0.243965 O\n0.750000 0.195660 0.678169 O\n0.250000 0.804341 0.321830 O\n0.439706 0.709372 0.783819 O\n0.939706 0.290629 0.216180 O\n0.560293 0.290629 0.216180 O\n0.060293 0.709372 0.783819 O\n",
"nsites": 14,
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],
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"density": 2.810110771419925,
"density_atomic": 0.07635160467192333,
"volume": 183.36222349427845,
"volume_molar": 7.887379428208028,
"formula_full": "Na2 Ca2 Si2 O8",
"formula_reduced": "NaCaSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5200431457142858,
"spacegroup": 11
},
{
"id": "jvasp-48085",
"created_at": "2022-09-04T14:38:28.603683Z",
"updated_at": "2022-09-04T14:38:28.603711Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.016560 -0.007085 -0.009346\n0.007535 5.174781 -0.000091\n0.046373 -0.000012 6.547651\nLi Co Si O\n2 2 2 8\ndirect\n0.499171 0.674867 0.758960 Li\n0.999172 0.325140 0.258970 Li\n0.995659 0.327431 0.761608 Co\n0.495639 0.672562 0.261601 Co\n0.494715 0.180041 0.508782 Si\n0.994691 0.819959 0.008800 Si\n0.058870 0.130948 0.998034 O\n0.112498 0.668725 0.805519 O\n0.628719 0.315345 0.712189 O\n0.169962 0.233468 0.519463 O\n0.558891 0.869047 0.498022 O\n0.612488 0.331255 0.305489 O\n0.128690 0.684665 0.212217 O\n0.669939 0.766540 0.019462 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08236408981879728,
"volume": 169.97698913203914,
"volume_molar": 7.311609675100928,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-56666",
"created_at": "2022-09-04T14:38:18.920685Z",
"updated_at": "2022-09-04T14:38:18.920695Z",
"structure_string": "Y4 Mo4 O16 F4\n1.0\n0.000000 5.221984 -0.000915\n12.311589 0.000000 0.000000\n0.000000 -2.615803 -6.151589\nY Mo O F\n4 4 16 4\ndirect\n0.361225 0.051257 0.199926 Y\n0.638774 0.948743 0.800074 Y\n0.361225 0.448743 0.699926 Y\n0.638774 0.551257 0.300074 Y\n0.076313 0.356031 0.128484 Mo\n0.923686 0.856032 0.371515 Mo\n0.076313 0.143969 0.628484 Mo\n0.923687 0.643969 0.871515 Mo\n0.306836 0.065644 0.537581 O\n0.003584 0.069395 0.835634 O\n0.003584 0.430605 0.335634 O\n0.761030 0.154455 0.406228 O\n0.693163 0.565644 0.962418 O\n0.693163 0.934356 0.462418 O\n0.996415 0.930605 0.164365 O\n0.189797 0.277590 0.705678 O\n0.238969 0.845545 0.593771 O\n0.761031 0.345545 0.906228 O\n0.189797 0.222410 0.205678 O\n0.306836 0.434356 0.037581 O\n0.810203 0.722410 0.294321 O\n0.996415 0.569395 0.664365 O\n0.810203 0.777590 0.794321 O\n0.238969 0.654455 0.093771 O\n0.546695 0.099600 0.963261 F\n0.453304 0.900401 0.036739 F\n0.546695 0.400400 0.463261 F\n0.453305 0.599600 0.536739 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.497987201143455,
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"volume": 395.5207883171185,
"volume_molar": 8.506720931256611,
"formula_full": "Y4 Mo4 O16 F4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 14
}
]
}