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"results": [
{
"id": "jvasp-52335",
"created_at": "2022-09-04T14:37:13.686647Z",
"updated_at": "2022-09-04T14:37:13.686663Z",
"structure_string": "Li4 Ti4 Si4 O16\n1.0\n0.000000 4.774897 -0.002056\n10.306817 0.000000 0.000000\n0.000000 -0.002289 -5.887624\nLi Ti Si O\n4 4 4 16\ndirect\n0.750014 0.703010 0.250089 Li\n0.250031 0.202905 0.249965 Li\n0.749969 0.702905 0.750035 Li\n0.249986 0.203010 0.749911 Li\n0.746845 0.976457 0.999978 Ti\n0.246838 0.929408 0.499991 Ti\n0.753162 0.429408 0.500009 Ti\n0.253155 0.476457 0.000022 Ti\n0.807964 0.295673 0.000007 Si\n0.307960 0.610184 0.500012 Si\n0.692041 0.110184 0.499988 Si\n0.192037 0.795673 -0.000006 Si\n0.039106 0.875478 0.785114 O\n0.960911 0.375473 0.785122 O\n0.460899 0.530385 0.714893 O\n0.555386 0.255999 0.500012 O\n0.968931 0.605626 0.500041 O\n0.539116 0.030375 0.714868 O\n0.460884 0.530375 0.285132 O\n0.531062 0.800249 0.000004 O\n0.444614 0.755999 0.499988 O\n0.539102 0.030385 0.285107 O\n0.039090 0.875473 0.214878 O\n0.960895 0.375478 0.214886 O\n0.468938 0.300249 -0.000004 O\n0.055391 0.649860 0.000005 O\n0.031069 0.105626 0.499959 O\n0.944609 0.149860 -0.000005 O\n",
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"formula_full": "Li4 Ti4 Si4 O16",
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{
"id": "jvasp-58270",
"created_at": "2022-09-04T14:37:18.816548Z",
"updated_at": "2022-09-04T14:37:18.816579Z",
"structure_string": "Li2 Ti2 Si4 O12\n1.0\n5.140040 0.011702 1.349932\n1.507486 6.356445 0.789669\n0.001168 0.118806 6.579239\nLi Ti Si O\n2 2 4 12\ndirect\n0.750000 0.267028 0.732973 Li\n0.250000 0.732973 0.267027 Li\n0.250000 0.086824 0.913176 Ti\n0.750000 0.913177 0.086824 Ti\n0.221393 0.204050 0.391429 Si\n0.278608 0.608572 0.795950 Si\n0.778608 0.795951 0.608571 Si\n0.721393 0.391429 0.204049 Si\n0.169700 0.110747 0.634565 O\n0.330302 0.365436 0.889254 O\n0.425603 0.364361 0.344701 O\n0.074398 0.655300 0.635639 O\n0.836880 0.215746 0.026333 O\n0.574398 0.635640 0.655299 O\n0.163120 0.784255 0.973667 O\n0.336880 0.026333 0.215745 O\n0.669700 0.634565 0.110746 O\n0.830301 0.889254 0.365435 O\n0.925603 0.344701 0.364361 O\n0.663121 0.973668 0.784254 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.20318865218138,
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"volume": 214.592879061998,
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"formula_full": "Li2 Ti2 Si4 O12",
"formula_reduced": "LiTi(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-93665",
"created_at": "2022-09-04T14:35:52.789924Z",
"updated_at": "2022-09-04T14:35:52.789940Z",
"structure_string": "Li1 Ti1 Se2 O2\n1.0\n-1.725621 -2.988097 0.004767\n-1.724959 2.987715 -0.000000\n0.016088 0.009288 -9.219921\nLi Ti Se O\n1 1 2 2\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.335307 0.667654 0.171729 Se\n0.664692 0.332346 0.828271 Se\n0.334668 0.667335 0.564051 O\n0.665331 0.332665 0.435948 O\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.06311991719871751,
"volume": 95.05715891721592,
"volume_molar": 9.540793187419391,
"formula_full": "Li1 Ti1 Se2 O2",
"formula_reduced": "LiTi(SeO)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 164
},
{
"id": "jvasp-43071",
"created_at": "2022-09-04T14:36:16.589076Z",
"updated_at": "2022-09-04T14:36:16.589097Z",
"structure_string": "Li4 Ti6 Sb2 O16\n1.0\n5.970515 -0.000052 -0.000031\n-2.985304 5.170617 0.000056\n0.000078 -0.000138 10.394640\nLi Ti Sb O\n4 6 2 16\ndirect\n0.333337 0.666680 0.889469 Li\n0.999993 0.000011 0.994811 Li\n-0.000002 0.000013 0.494810 Li\n0.666667 0.333341 0.389470 Li\n0.170264 0.340540 0.218820 Ti\n0.170264 0.829745 0.218820 Ti\n0.829739 0.659481 0.718820 Ti\n0.340532 0.170276 0.718819 Ti\n0.659470 0.829745 0.218821 Ti\n0.829739 0.170277 0.718821 Ti\n0.333336 0.666678 0.505927 Sb\n0.666667 0.333344 0.005928 Sb\n0.307392 0.153707 0.105972 O\n0.846301 0.692616 0.105973 O\n0.666672 0.333348 0.612001 O\n0.510281 0.020574 0.820793 O\n0.510279 0.489731 0.820788 O\n0.692604 0.846313 0.605973 O\n0.489719 0.510289 0.320790 O\n0.020560 0.510290 0.320791 O\n0.153700 0.307405 0.605972 O\n0.000001 0.000007 0.814963 O\n-0.000001 0.000012 0.314963 O\n0.333334 0.666677 0.112001 O\n0.979441 0.489731 0.820791 O\n0.153703 0.846316 0.605973 O\n0.489717 0.979448 0.320793 O\n0.846297 0.153711 0.105974 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08725626090602122,
"volume": 320.8938786657065,
"volume_molar": 6.9016718083830195,
"formula_full": "Li4 Ti6 Sb2 O16",
"formula_reduced": "Li2Ti3SbO8",
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},
{
"id": "jvasp-102099",
"created_at": "2022-09-04T14:36:42.978413Z",
"updated_at": "2022-09-04T14:36:42.978448Z",
"structure_string": "Li2 Ti2 Sb2 O1\n1.0\n3.940672 -0.018035 -6.869871\n-0.295373 3.929629 -6.869871\n0.016807 0.018035 7.919832\nLi Ti Sb O\n2 2 2 1\ndirect\n0.668158 0.668159 0.000001 Li\n0.331842 0.331843 0.000001 Li\n0.500000 0.000000 0.500000 Ti\n0.000001 0.500000 0.500000 Ti\n0.859920 0.859921 0.000002 Sb\n0.140080 0.140081 0.000000 Sb\n0.500000 0.500001 0.000001 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.960054114508771,
"density_atomic": 0.056643445320004586,
"volume": 123.58005344579264,
"volume_molar": 10.631663956841232,
"formula_full": "Li2 Ti2 Sb2 O1",
"formula_reduced": "Li2Ti2Sb2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.2159503380952383,
"spacegroup": 139
},
{
"id": "jvasp-93816",
"created_at": "2022-09-04T14:35:56.787789Z",
"updated_at": "2022-09-04T14:35:56.787815Z",
"structure_string": "Li1 Ti1 S2 O2\n1.0\n-1.612110 -2.974243 0.453504\n-1.769714 3.065236 -0.000000\n1.217705 0.703042 -9.399373\nLi Ti S O\n1 1 2 2\ndirect\n0.000001 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.478457 0.739229 0.154761 S\n0.521543 0.260772 0.845239 S\n0.102646 0.551323 0.443851 O\n0.897354 0.448678 0.556149 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.675905396946221,
"density_atomic": 0.06405864825445899,
"volume": 93.66416812553257,
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"formula_full": "Li1 Ti1 S2 O2",
"formula_reduced": "LiTi(SO)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 12
},
{
"id": "jvasp-50691",
"created_at": "2022-09-04T14:35:49.610721Z",
"updated_at": "2022-09-04T14:35:49.610748Z",
"structure_string": "Li6 Ti2 P4 O16\n1.0\n4.593781 -0.005009 0.006257\n-2.291812 4.586888 -0.066746\n-0.020631 -2.050132 13.585653\nLi Ti P O\n6 2 4 16\ndirect\n0.362060 0.657786 0.335397 Li\n0.297859 0.657628 0.835394 Li\n0.702708 0.339123 0.164195 Li\n0.638637 0.339148 0.664201 Li\n0.044875 -0.001523 0.249789 Li\n0.955767 0.998374 0.749799 Li\n0.000363 0.998482 0.499800 Ti\n0.000267 0.998347 -0.000209 Ti\n0.632605 0.308391 0.881903 P\n0.678069 0.308530 0.381906 P\n0.322642 0.688418 0.617694 P\n0.367936 0.688325 0.117684 P\n0.789529 0.223448 0.963550 O\n0.436190 0.223590 0.463553 O\n0.828808 0.320227 0.789794 O\n0.023474 0.384695 0.587065 O\n0.493695 0.320335 0.289793 O\n0.363333 0.384574 0.087074 O\n0.637164 0.612116 0.912526 O\n0.206653 0.935954 0.635568 O\n0.977223 0.612268 0.412527 O\n0.171780 0.676565 0.209802 O\n0.564544 0.773381 0.536054 O\n0.210983 0.773228 0.036032 O\n0.794070 0.061005 0.364035 O\n0.731468 0.935848 0.135550 O\n0.506980 0.676554 0.709805 O\n0.269081 0.060859 0.864030 O\n",
"nsites": 28,
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],
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"density": 3.008430017239335,
"density_atomic": 0.09806981985527703,
"volume": 285.5108742049285,
"volume_molar": 6.140666689188329,
"formula_full": "Li6 Ti2 P4 O16",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 15
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{
"id": "jvasp-50644",
"created_at": "2022-09-04T14:37:02.543697Z",
"updated_at": "2022-09-04T14:37:02.543726Z",
"structure_string": "Li6 Ti2 P4 O16\n1.0\n0.000000 4.936397 0.009271\n8.902324 0.000000 0.000000\n0.000000 -4.423147 -6.323300\nLi Ti P O\n6 2 4 16\ndirect\n0.319639 0.137147 0.310627 Li\n0.000000 0.500000 0.000000 Li\n0.680362 0.637147 0.189374 Li\n-0.000000 0.000000 0.500000 Li\n0.319639 0.362853 0.810627 Li\n0.680361 0.862853 0.689374 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.189905 0.817959 0.216828 P\n0.810095 0.317959 0.283172 P\n0.189905 0.682041 0.716828 P\n0.810095 0.182041 0.783172 P\n0.476439 0.646451 0.691272 O\n0.853519 0.867204 0.012015 O\n0.523561 0.146451 0.808728 O\n0.146481 0.367204 0.487985 O\n0.745565 0.401734 0.091266 O\n0.832861 0.144833 0.256796 O\n0.167139 0.855167 0.743204 O\n0.745564 0.098266 0.591266 O\n0.853519 0.632796 0.512015 O\n0.476439 0.853549 0.191272 O\n0.146481 0.132796 0.987985 O\n0.523561 0.353549 0.308728 O\n0.254436 0.901734 0.408734 O\n0.832861 0.355167 0.756796 O\n0.254436 0.598266 0.908734 O\n0.167139 0.644833 0.243204 O\n",
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"density_atomic": 0.10089547437856075,
"volume": 277.5149249503872,
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"formula_full": "Li6 Ti2 P4 O16",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 14
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{
"id": "jvasp-52207",
"created_at": "2022-09-04T14:38:19.622547Z",
"updated_at": "2022-09-04T14:38:19.622568Z",
"structure_string": "Li1 Ti1 P2 O7\n1.0\n3.288623 4.134178 0.023121\n-3.288623 4.134178 -0.023121\n-1.096202 0.000000 4.434063\nLi Ti P O\n1 1 2 7\ndirect\n0.749915 0.749915 0.000000 Li\n0.125461 0.125461 0.000000 Ti\n0.252456 0.668437 0.588899 P\n0.668437 0.252456 0.411101 P\n0.071822 0.814109 0.289925 O\n0.346262 0.844794 0.799335 O\n0.129263 0.466152 0.745320 O\n0.526178 0.526178 0.500000 O\n0.466152 0.129263 0.254680 O\n0.844795 0.346262 0.200664 O\n0.814110 0.071822 0.710074 O\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.09107587774926383,
"volume": 120.7784132510204,
"volume_molar": 6.612223685155401,
"formula_full": "Li1 Ti1 P2 O7",
"formula_reduced": "LiTiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.777812166666666,
"spacegroup": 5
},
{
"id": "jvasp-50663",
"created_at": "2022-09-04T14:37:07.720893Z",
"updated_at": "2022-09-04T14:37:07.720911Z",
"structure_string": "Li3 Ti1 P2 O8\n1.0\n4.954826 -0.003537 -0.007425\n1.930836 4.563309 -0.000766\n0.042996 0.019957 6.124318\nLi Ti P O\n3 1 2 8\ndirect\n0.671466 0.166277 0.274147 Li\n0.002087 0.497112 0.501604 Li\n0.332783 0.827881 0.729089 Li\n0.002184 0.497016 0.001617 Ti\n0.651627 0.146481 0.762476 P\n0.352743 0.847558 0.240765 P\n0.247005 0.741857 0.443001 O\n0.247748 0.742562 0.030718 O\n0.307251 0.256592 0.768046 O\n0.761736 0.802112 0.768048 O\n0.242648 0.191925 0.235179 O\n0.697127 0.737428 0.235206 O\n0.756640 0.251455 0.972520 O\n0.757363 0.252192 0.560239 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.1004982301071413,
"density_atomic": 0.10107109061730346,
"volume": 138.51636421941595,
"volume_molar": 5.958321734948217,
"formula_full": "Li3 Ti1 P2 O8",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-95585",
"created_at": "2022-09-04T14:36:09.882986Z",
"updated_at": "2022-09-04T14:36:09.883012Z",
"structure_string": "Li4 Ti4 P4 O20\n1.0\n6.429033 -0.000000 0.000000\n-0.000000 7.257740 0.000000\n0.000000 0.000000 7.414474\nLi Ti P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.721344 0.164216 Ti\n0.750000 0.278656 0.835783 Ti\n0.250000 0.778656 0.664216 Ti\n0.750000 0.221344 0.335784 Ti\n0.250000 0.130533 0.374007 P\n0.750000 0.869467 0.625992 P\n0.750000 0.630533 0.125992 P\n0.250000 0.369467 0.874007 P\n0.056285 0.255771 0.372353 O\n0.943714 0.744229 0.627646 O\n0.556285 0.755771 0.127646 O\n0.250000 0.015038 0.549126 O\n0.750000 0.984962 0.450873 O\n0.750000 0.515038 0.950873 O\n0.250000 0.484962 0.049127 O\n0.750000 0.503517 0.294513 O\n0.250000 0.496483 0.705487 O\n0.250000 0.003517 0.205487 O\n0.750000 -0.003517 0.794513 O\n0.056285 0.244229 0.872353 O\n0.250000 0.654532 0.389420 O\n0.250000 0.845468 0.889419 O\n0.750000 0.154532 0.110580 O\n0.443714 0.244229 0.872353 O\n0.943714 0.755771 0.127646 O\n0.556285 0.744229 0.627646 O\n0.443714 0.255771 0.372353 O\n0.750000 0.345468 0.610580 O\n",
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"density": 3.182808969280298,
"density_atomic": 0.09249591878033343,
"volume": 345.9612102021075,
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"formula_full": "Li4 Ti4 P4 O20",
"formula_reduced": "LiTiPO5",
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{
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"created_at": "2022-09-04T14:36:09.989062Z",
"updated_at": "2022-09-04T14:36:09.989088Z",
"structure_string": "Li4 Ti6 Ni2 O16\n1.0\n2.954043 -5.116553 0.000000\n2.954043 5.116553 0.000000\n-0.000000 0.000000 9.568601\nLi Ti Ni O\n4 6 2 16\ndirect\n0.333333 0.666666 0.107867 Li\n0.000000 0.000000 0.001109 Li\n0.000000 0.000000 0.501109 Li\n0.666666 0.333333 0.607866 Li\n0.337062 0.168530 0.285409 Ti\n0.831469 0.662937 0.285409 Ti\n0.831469 0.168530 0.285409 Ti\n0.662937 0.831469 0.785409 Ti\n0.168530 0.831469 0.785409 Ti\n0.168530 0.337062 0.785409 Ti\n0.333333 0.666666 0.512152 Ni\n0.666666 0.333333 0.012152 Ni\n0.840138 0.680278 0.894977 O\n0.319721 0.159860 0.894977 O\n0.666666 0.333333 0.397434 O\n0.964612 0.482305 0.167421 O\n0.517694 0.482305 0.167421 O\n0.159860 0.319721 0.394977 O\n0.482305 0.517694 0.667421 O\n0.482305 0.964612 0.667421 O\n0.680278 0.840138 0.394977 O\n0.000000 0.000000 0.184071 O\n0.000000 0.000000 0.684071 O\n0.333333 0.666666 0.897434 O\n0.517694 0.035387 0.167421 O\n0.159860 0.840139 0.394977 O\n0.035387 0.517694 0.667421 O\n0.840139 0.159860 0.894977 O\n",
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"elements": [
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"volume": 289.2495759419586,
"volume_molar": 6.221077361045658,
"formula_full": "Li4 Ti6 Ni2 O16",
"formula_reduced": "Li2Ti3NiO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.7389118142857147,
"spacegroup": 186
}
]
}