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{
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{
"id": "jvasp-39824",
"created_at": "2022-09-04T14:37:41.366649Z",
"updated_at": "2022-09-04T14:37:41.366661Z",
"structure_string": "Ti3 Tl1\n1.0\n-2.029995 2.029995 4.403230\n2.029995 -2.029995 4.403230\n2.029995 2.029995 -4.403230\nTi Tl\n3 1\ndirect\n0.749999 0.250000 0.499999 Ti\n0.250000 0.749999 0.499999 Ti\n0.499999 0.499999 0.000000 Ti\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "Ti3 Te4\n1.0\n3.708767 -0.000000 -0.991002\n-0.861028 6.186465 -3.222345\n0.012356 -0.049652 7.481664\nTi Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.752149 0.706673 0.504296 Ti\n0.247853 0.293328 0.495704 Ti\n0.633717 0.960245 0.267433 Te\n0.366285 0.039757 0.732567 Te\n0.108681 0.450623 0.217361 Te\n0.891321 0.549378 0.782639 Te\n",
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{
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"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
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"elements": [
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"density": 5.953769967949828,
"density_atomic": 0.04508202235667697,
"volume": 155.27253734577081,
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"formula_full": "Ti3 Te2 Se2",
"formula_reduced": "Ti3(TeSe)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
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{
"id": "jvasp-43094",
"created_at": "2022-09-04T14:36:13.681370Z",
"updated_at": "2022-09-04T14:36:13.681380Z",
"structure_string": "Ti3 Te1 O8\n1.0\n5.404295 0.126340 0.021964\n1.260056 5.156529 0.051967\n0.547055 0.514614 7.329887\nTi Te O\n3 1 8\ndirect\n0.879070 0.011431 0.881017 Ti\n0.614476 0.493779 0.373383 Ti\n0.398147 0.010556 0.622588 Ti\n0.187547 0.395565 0.117085 Te\n0.040299 0.662085 0.935410 O\n0.955403 0.513190 0.318097 O\n0.539202 0.063975 0.828365 O\n0.519688 0.182560 0.420229 O\n0.503792 0.666916 0.580559 O\n0.408280 0.638767 0.192667 O\n0.049684 0.107200 0.671040 O\n0.904405 0.205573 0.059562 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "O-Te-Ti",
"density": 3.266881338583079,
"density_atomic": 0.059139699047125106,
"volume": 202.9093856300803,
"volume_molar": 10.182907348245541,
"formula_full": "Ti3 Te1 O8",
"formula_reduced": "Ti3TeO8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.006891730555556,
"spacegroup": 1
},
{
"id": "jvasp-52225",
"created_at": "2022-09-04T14:36:57.207093Z",
"updated_at": "2022-09-04T14:36:57.207115Z",
"structure_string": "Ti3 Sn3 O12\n1.0\n-4.753801 4.753801 3.121831\n-0.019806 4.730300 -3.116004\n-4.730300 0.019806 -3.116004\nTi Sn O\n3 3 12\ndirect\n0.687409 0.324143 0.324143 Ti\n0.179629 0.344728 0.344728 Ti\n0.998405 0.003942 0.003942 Ti\n0.833703 0.663170 0.663170 Sn\n0.329927 0.668123 0.668123 Sn\n0.497553 0.001487 0.001487 Sn\n0.010623 0.294609 0.691605 O\n0.660067 0.625782 0.033471 O\n0.025706 0.779201 0.779201 O\n0.370851 0.429776 0.429776 O\n0.711406 0.099696 0.099696 O\n0.284651 0.906677 0.906677 O\n0.634278 0.552417 0.552417 O\n0.323632 0.984007 0.367613 O\n0.660067 0.033471 0.625782 O\n0.323632 0.367613 0.984007 O\n0.957845 0.229547 0.229547 O\n0.010623 0.691605 0.294609 O\n",
"nsites": 18,
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"elements": [
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"density": 5.485259137332667,
"density_atomic": 0.08595830410160268,
"volume": 209.40385211327583,
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"formula_full": "Ti3 Sn3 O12",
"formula_reduced": "TiSnO4",
"formula_anonymous": "ABC4",
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"spacegroup": 8
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{
"id": "jvasp-53964",
"created_at": "2022-09-04T14:35:51.373291Z",
"updated_at": "2022-09-04T14:35:51.373314Z",
"structure_string": "Ti3 Sn1 H1\n1.0\n4.166383 -0.000000 0.000000\n-0.000000 4.166383 -0.000000\n0.000000 -0.000000 4.166383\nTi Sn H\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 H\n",
"nsites": 5,
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"elements": [
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"H"
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"volume": 72.32318966321928,
"volume_molar": 8.71080856728167,
"formula_full": "Ti3 Sn1 H1",
"formula_reduced": "Ti3SnH",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.0054533399999994,
"spacegroup": 221
},
{
"id": "jvasp-56579",
"created_at": "2022-09-04T14:38:19.805742Z",
"updated_at": "2022-09-04T14:38:19.805765Z",
"structure_string": "Ti3 Sn1\n1.0\n4.152459 0.000000 0.000000\n0.000000 4.152459 0.000000\n-0.000000 -0.000000 4.152459\nTi Sn\n3 1\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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"volume": 71.60050067854726,
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"formula_full": "Ti3 Sn1",
"formula_reduced": "Ti3Sn",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-37039",
"created_at": "2022-09-04T14:35:47.538191Z",
"updated_at": "2022-09-04T14:35:47.538214Z",
"structure_string": "Ti3 Sn1\n1.0\n3.289745 3.289745 0.000000\n3.289745 0.000000 -3.289745\n-0.000000 3.289745 -3.289745\nTi Sn\n3 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.499999 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Sn\n",
"nsites": 4,
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"elements": [
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"density": 6.117146735932555,
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"formula_full": "Ti3 Sn1",
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"spacegroup": 225
},
{
"id": "jvasp-37041",
"created_at": "2022-09-04T14:38:07.103199Z",
"updated_at": "2022-09-04T14:38:07.103219Z",
"structure_string": "Ti3 Si1\n1.0\n3.140323 3.140323 -0.000000\n3.140323 -0.000000 -3.140323\n-0.000000 3.140323 -3.140323\nTi Si\n3 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.499999 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 Si\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.06458133756875092,
"volume": 61.93739787042575,
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"formula_full": "Ti3 Si1",
"formula_reduced": "Ti3Si",
"formula_anonymous": "AB3",
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},
{
"id": "jvasp-94868",
"created_at": "2022-09-04T14:35:45.854537Z",
"updated_at": "2022-09-04T14:35:45.854564Z",
"structure_string": "Ti3 Se4\n1.0\n-0.000000 3.553737 -0.000000\n0.009687 -0.000000 6.438358\n6.032487 -1.776869 -3.157226\nTi Se\n3 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.748238 0.708185 0.496475 Ti\n0.251763 0.291815 0.503526 Ti\n0.632723 0.964183 0.265445 Se\n0.367278 0.035817 0.734556 Se\n0.888118 0.550372 0.776235 Se\n0.111883 0.449628 0.223766 Se\n",
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"volume": 138.13338399291587,
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"formula_full": "Ti3 Se4",
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"spacegroup": 12
},
{
"id": "jvasp-101687",
"created_at": "2022-09-04T14:36:49.057924Z",
"updated_at": "2022-09-04T14:36:49.057940Z",
"structure_string": "Ti3 Se2 S4\n1.0\n3.452714 0.000000 0.000000\n-1.726357 2.990138 0.000000\n-0.000000 -0.000000 17.652119\nTi Se S\n3 2 4\ndirect\n0.666666 0.333334 0.009709 Ti\n0.666666 0.333334 0.330035 Ti\n0.666666 0.333334 0.670768 Ti\n0.333333 0.666667 0.578322 Se\n0.333333 0.666667 0.917089 Se\n0.000000 0.000000 0.086365 S\n0.000000 0.000000 0.409738 S\n0.000000 0.000000 0.747744 S\n0.333333 0.666667 0.250231 S\n",
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"formula_full": "Ti3 Se2 S4",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-108064",
"created_at": "2022-09-04T14:35:53.272160Z",
"updated_at": "2022-09-04T14:35:53.272185Z",
"structure_string": "Ti3 Se1\n1.0\n3.200137 0.000000 0.000000\n-1.600068 2.771400 0.000000\n0.000000 0.000000 7.895255\nTi Se\n3 1\ndirect\n0.666667 0.333333 0.229995 Ti\n0.666667 0.333333 0.770005 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 -0.000000 Se\n",
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"spacegroup": 187
}
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}