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"results": [
{
"id": "jvasp-42521",
"created_at": "2022-09-04T14:37:50.883800Z",
"updated_at": "2022-09-04T14:37:50.883819Z",
"structure_string": "Li4 Ti4 Ni2 O12\n1.0\n5.130907 -0.037658 -0.000000\n-2.611021 4.417032 0.000000\n0.000000 -0.000000 10.253982\nLi Ti Ni O\n4 4 2 12\ndirect\n0.165513 0.665512 0.750000 Li\n0.334488 0.834487 0.250000 Li\n0.665513 0.165512 0.750000 Li\n0.834488 0.334487 0.250000 Li\n0.160180 0.839819 0.500000 Ti\n0.339820 0.660180 0.000000 Ti\n0.660181 0.339819 0.000000 Ti\n0.839820 0.160180 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.504904 0.142431 0.391062 O\n0.844786 0.844785 0.398445 O\n0.357569 0.995095 0.891062 O\n0.655214 0.655213 0.898444 O\n0.344786 0.344786 0.101555 O\n0.004904 0.642431 0.108937 O\n0.495096 0.857568 0.608937 O\n0.142431 0.504904 0.391062 O\n0.995096 0.357568 0.891062 O\n0.857569 0.495095 0.608937 O\n0.155214 0.155214 0.601555 O\n0.642431 0.004904 0.108937 O\n",
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"formula_full": "Li4 Ti4 Ni2 O12",
"formula_reduced": "Li2Ti2NiO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-43381",
"created_at": "2022-09-04T14:38:12.497209Z",
"updated_at": "2022-09-04T14:38:12.497233Z",
"structure_string": "Li4 Ti6 Nb2 O16\n1.0\n5.945757 -0.000015 0.000004\n-2.972892 5.149200 -0.000007\n-0.000039 0.000068 9.769822\nLi Ti Nb O\n4 6 2 16\ndirect\n0.333348 0.666686 0.902984 Li\n0.000027 0.000020 0.994044 Li\n-0.000026 0.999994 0.494043 Li\n0.666652 0.333338 0.402984 Li\n0.169574 0.339163 0.216490 Ti\n0.169575 0.830432 0.216492 Ti\n0.830426 0.660857 0.716491 Ti\n0.339154 0.169591 0.716484 Ti\n0.660846 0.830435 0.216484 Ti\n0.830426 0.169589 0.716489 Ti\n0.333328 0.666674 0.486367 Nb\n0.666672 0.333346 0.986367 Nb\n0.325864 0.162942 0.096312 O\n0.837074 0.674160 0.096305 O\n0.666673 0.333349 0.605944 O\n0.515397 0.030809 0.837896 O\n0.515397 0.484610 0.837896 O\n0.674136 0.837078 0.596312 O\n0.484603 0.515412 0.337896 O\n0.030785 0.515402 0.337894 O\n0.162924 0.325857 0.596303 O\n0.000003 0.000013 0.812504 O\n-0.000003 0.000009 0.312504 O\n0.333327 0.666676 0.105944 O\n0.969215 0.484616 0.837895 O\n0.162927 0.837088 0.596305 O\n0.484604 0.969214 0.337896 O\n0.837077 0.162932 0.096302 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 4.201260275597622,
"density_atomic": 0.09361061452584578,
"volume": 299.1113790014618,
"volume_molar": 6.433181525944683,
"formula_full": "Li4 Ti6 Nb2 O16",
"formula_reduced": "Li2Ti3NbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1175687428571432,
"spacegroup": 186
},
{
"id": "jvasp-91745",
"created_at": "2022-09-04T14:35:44.748297Z",
"updated_at": "2022-09-04T14:35:44.748325Z",
"structure_string": "Li2 Ti2 N2 Cl2\n1.0\n0.000000 -3.362280 0.000000\n-4.114062 0.000000 0.000000\n0.000000 0.000000 -7.969106\nLi Ti N Cl\n2 2 2 2\ndirect\n0.000000 0.000000 0.336031 Li\n0.500000 0.500000 0.663970 Li\n0.000000 0.500000 0.054758 Ti\n0.500000 0.000000 0.945243 Ti\n0.000000 0.000000 0.083757 N\n0.500000 0.500000 0.916244 N\n0.500000 0.500000 0.346949 Cl\n0.000000 0.000000 0.653052 Cl\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Ti",
"N",
"Cl"
],
"chemical_system": "Cl-Li-N-Ti",
"density": 3.1413373183355464,
"density_atomic": 0.07257309986580733,
"volume": 110.23368182966625,
"volume_molar": 8.298034355891307,
"formula_full": "Li2 Ti2 N2 Cl2",
"formula_reduced": "LiTiNCl",
"formula_anonymous": "ABCD",
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"spacegroup": 59
},
{
"id": "jvasp-42435",
"created_at": "2022-09-04T14:35:42.261528Z",
"updated_at": "2022-09-04T14:35:42.261541Z",
"structure_string": "Li2 Ti1 Mn1 O4\n1.0\n5.211448 -0.115085 0.000000\n2.177309 4.736218 0.000000\n-3.694379 -2.310567 2.860994\nLi Ti Mn O\n2 1 1 4\ndirect\n0.250000 0.750000 0.499999 Li\n0.500000 0.500001 -0.000000 Li\n0.750000 0.250000 0.499999 Ti\n0.000000 0.000000 0.000000 Mn\n0.514944 0.014944 0.499999 O\n0.250211 0.250211 -0.000000 O\n0.985055 0.485056 0.499999 O\n0.749789 0.749790 -0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.206071060744319,
"density_atomic": 0.11214921769635999,
"volume": 71.33353370025027,
"volume_molar": 5.369757260638885,
"formula_full": "Li2 Ti1 Mn1 O4",
"formula_reduced": "Li2TiMnO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-44707",
"created_at": "2022-09-04T14:38:03.996162Z",
"updated_at": "2022-09-04T14:38:03.996184Z",
"structure_string": "Li2 Ti1 Mn1 O4\n1.0\n0.000000 5.167818 -0.192315\n2.901113 0.000000 0.000000\n0.000000 -1.720155 -4.539019\nLi Ti Mn O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.499999 0.500000 Li\n0.500001 0.000000 0.500001 Ti\n0.500000 0.499999 0.000000 Mn\n0.733880 0.000000 0.236438 O\n0.738004 0.499999 0.742198 O\n0.266122 0.000000 0.763563 O\n0.261997 0.499999 0.257803 O\n",
"nsites": 8,
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"density": 4.347648454399595,
"density_atomic": 0.1159241881408962,
"volume": 69.0106191666977,
"volume_molar": 5.194895781957593,
"formula_full": "Li2 Ti1 Mn1 O4",
"formula_reduced": "Li2TiMnO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.4753449468390807,
"spacegroup": 10
},
{
"id": "jvasp-45803",
"created_at": "2022-09-04T14:38:07.943106Z",
"updated_at": "2022-09-04T14:38:07.943136Z",
"structure_string": "Li8 Ti1 Mn3 O12\n1.0\n4.890272 -0.001057 -0.000212\n0.004822 4.902837 -0.000169\n0.000061 0.000487 8.362322\nLi Ti Mn O\n8 1 3 12\ndirect\n0.001066 0.499683 0.923456 Li\n0.000853 0.499720 0.231954 Li\n0.000745 0.999698 0.561372 Li\n0.000839 0.999714 0.253104 Li\n0.500950 0.499606 0.756598 Li\n0.500744 -0.000403 0.727333 Li\n0.500786 0.999709 0.416772 Li\n0.500920 0.499717 0.069962 Li\n0.000803 0.999696 0.900594 Ti\n0.500863 0.499712 0.403056 Mn\n0.500837 0.999718 0.085870 Mn\n0.000873 0.499706 0.579687 Mn\n0.825484 0.284325 0.417768 O\n0.142031 0.743635 0.740160 O\n0.176234 0.715099 0.417775 O\n0.180502 0.780098 0.071783 O\n0.326705 0.282867 0.567220 O\n0.332362 0.220987 0.921046 O\n0.349942 0.248012 0.245394 O\n0.651766 0.751426 0.245403 O\n0.669318 0.778419 0.921050 O\n0.675015 0.716538 0.567227 O\n0.821195 0.219326 0.071779 O\n0.859686 0.255764 0.740151 O\n",
"nsites": 24,
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],
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"density_atomic": 0.11970265728715238,
"volume": 200.49680219234287,
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"formula_full": "Li8 Ti1 Mn3 O12",
"formula_reduced": "Li8TiMn3O12",
"formula_anonymous": "AB3C8D12",
"energy_above_hull": 2.6171480023946367,
"spacegroup": 3
},
{
"id": "jvasp-42824",
"created_at": "2022-09-04T14:35:56.668018Z",
"updated_at": "2022-09-04T14:35:56.668048Z",
"structure_string": "Li2 Ti2 Mn2 O8\n1.0\n5.775131 -0.000000 -0.000000\n2.887566 5.059169 -0.064694\n2.887566 1.625395 4.791395\nLi Ti Mn O\n2 2 2 8\ndirect\n0.124918 0.125082 0.125082 Li\n0.875083 0.874918 0.874918 Li\n0.500001 -0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000001 0.500000 0.500000 Mn\n0.500001 0.500000 0.500000 Mn\n0.260471 0.260735 0.260735 O\n0.257869 0.270736 0.713527 O\n0.257868 0.713527 0.270736 O\n0.718061 0.260735 0.260735 O\n0.281941 0.739265 0.739265 O\n0.742133 0.729264 0.286473 O\n0.742133 0.286472 0.729263 O\n0.739531 0.739265 0.739265 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.1039792645185535,
"density_atomic": 0.09957382079163256,
"volume": 140.59920457703734,
"volume_molar": 6.0479157193353945,
"formula_full": "Li2 Ti2 Mn2 O8",
"formula_reduced": "LiTiMnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6360799392446634,
"spacegroup": 74
},
{
"id": "jvasp-43172",
"created_at": "2022-09-04T14:36:57.786717Z",
"updated_at": "2022-09-04T14:36:57.786743Z",
"structure_string": "Li4 Ti2 Mn2 O8\n1.0\n5.778542 -0.135897 -0.019753\n0.216079 5.776099 -0.019753\n-3.013614 -2.835441 4.134976\nLi Ti Mn O\n4 2 2 8\ndirect\n0.000001 0.500001 0.500001 Li\n0.500001 0.500001 0.500001 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.000001 Li\n0.000001 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Mn\n0.500001 0.000000 0.500001 Mn\n0.248702 0.751240 0.013224 O\n0.243014 0.240331 0.491700 O\n0.248762 0.751299 0.486778 O\n0.759670 0.756986 0.008302 O\n0.240332 0.243015 0.991701 O\n0.751240 0.248702 0.513224 O\n0.756986 0.759670 0.508303 O\n0.751300 0.248761 0.986779 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.11638664081755316,
"volume": 137.47282237556354,
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"formula_full": "Li4 Ti2 Mn2 O8",
"formula_reduced": "Li2TiMnO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.4770711968390806,
"spacegroup": 74
},
{
"id": "jvasp-43423",
"created_at": "2022-09-04T14:38:06.451270Z",
"updated_at": "2022-09-04T14:38:06.451304Z",
"structure_string": "Li4 Ti2 Mn4 O12\n1.0\n5.089654 0.205443 0.000000\n-2.380117 4.503534 0.000000\n0.000000 0.000000 10.061222\nLi Ti Mn O\n4 2 4 12\ndirect\n0.095834 0.595834 0.750000 Li\n0.404164 0.904164 0.250000 Li\n0.595834 0.095835 0.750000 Li\n0.904164 0.404164 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.500000 Ti\n0.164700 0.835298 0.500000 Mn\n0.335298 0.664700 0.000000 Mn\n0.664700 0.335299 0.000000 Mn\n0.835298 0.164700 0.500000 Mn\n0.553781 0.207699 0.387142 O\n0.829245 0.829246 0.409301 O\n0.292299 0.946217 0.887142 O\n0.670752 0.670752 0.909301 O\n0.329246 0.329246 0.090699 O\n0.053781 0.707699 0.112858 O\n0.446217 0.792299 0.612858 O\n0.207699 0.553782 0.387142 O\n0.946217 0.292299 0.887142 O\n0.792299 0.446217 0.612858 O\n0.170753 0.170753 0.590699 O\n0.707699 0.053782 0.112858 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.773465285583195,
"density_atomic": 0.09340345957146234,
"volume": 235.53731415235163,
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"formula_full": "Li4 Ti2 Mn4 O12",
"formula_reduced": "Li2TiMn2O6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-119735",
"created_at": "2022-09-04T14:38:54.193553Z",
"updated_at": "2022-09-04T14:38:54.193571Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.252546705991242,
"density_atomic": 0.11488712034496805,
"volume": 208.90070120946484,
"volume_molar": 5.241789281442082,
"formula_full": "Li6 Ti4 Mn2 O12",
"formula_reduced": "Li3Ti2MnO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.6725795756704978,
"spacegroup": 2
},
{
"id": "jvasp-47891",
"created_at": "2022-09-04T14:36:49.779118Z",
"updated_at": "2022-09-04T14:36:49.779153Z",
"structure_string": "Li3 Ti2 Mn3 O10\n1.0\n4.983547 -0.100932 -0.078824\n0.896132 5.126522 0.015799\n2.079359 1.540059 7.241780\nLi Ti Mn O\n3 2 3 10\ndirect\n0.508630 0.761164 0.401739 Li\n-0.000000 0.500000 0.500000 Li\n0.491370 0.238836 0.598261 Li\n0.031577 0.878427 0.683954 Ti\n0.968423 0.121573 0.316047 Ti\n0.500000 0.000000 0.000000 Mn\n0.990723 0.314173 0.893134 Mn\n0.009278 0.685827 0.106867 Mn\n0.213622 0.125129 0.473617 O\n0.745784 0.192234 0.784985 O\n0.767248 0.432257 0.354308 O\n0.232753 0.567743 0.645692 O\n0.240255 0.002523 0.847156 O\n0.786379 0.874871 0.526383 O\n0.807672 0.658242 0.927337 O\n0.192329 0.341757 0.072664 O\n0.254216 0.807766 0.215015 O\n0.759746 -0.002523 0.152845 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.934489005558393,
"density_atomic": 0.0966303872484169,
"volume": 186.27680704337544,
"volume_molar": 6.232139735214258,
"formula_full": "Li3 Ti2 Mn3 O10",
"formula_reduced": "Li3Ti2Mn3O10",
"formula_anonymous": "A2B3C3D10",
"energy_above_hull": 3.1187551883780333,
"spacegroup": 2
},
{
"id": "jvasp-96515",
"created_at": "2022-09-04T14:36:06.294950Z",
"updated_at": "2022-09-04T14:36:06.294970Z",
"structure_string": "Li3 Ti3 Mn3 F18\n1.0\n8.762014 0.000000 -0.000000\n-4.381007 7.588127 0.000000\n-0.000000 0.000000 4.713686\nLi Ti Mn F\n3 3 3 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.497135 Li\n0.666667 0.333333 0.502866 Li\n-0.000000 0.311440 0.500000 Ti\n0.688560 0.688560 0.500000 Ti\n0.311440 -0.000000 0.500000 Ti\n0.642926 -0.000000 0.000000 Mn\n0.357074 0.357074 0.000000 Mn\n-0.000000 0.642926 0.000000 Mn\n0.890124 0.779711 0.237556 F\n0.220290 0.110414 0.237556 F\n0.777614 0.218362 0.727276 F\n0.781638 0.559252 0.727276 F\n0.440748 0.222386 0.727276 F\n0.218361 0.777615 0.272724 F\n0.533209 0.111206 0.269924 F\n0.888794 0.422003 0.269924 F\n0.111206 0.533210 0.730076 F\n0.422003 0.888795 0.730076 F\n0.577997 0.466791 0.269924 F\n0.779710 0.890125 0.762445 F\n0.559252 0.781639 0.272724 F\n0.110414 0.220290 0.762445 F\n0.889586 0.109876 0.237556 F\n0.109876 0.889586 0.762445 F\n0.222385 0.440748 0.272724 F\n0.466790 0.577997 0.730076 F\n",
"nsites": 27,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn-Ti",
"density": 3.5563782057999127,
"density_atomic": 0.08615184481257268,
"volume": 313.4001373823131,
"volume_molar": 6.990147190813436,
"formula_full": "Li3 Ti3 Mn3 F18",
"formula_reduced": "LiTiMnF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 150
}
]
}