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{
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{
"id": "jvasp-101100",
"created_at": "2022-09-04T14:36:41.793806Z",
"updated_at": "2022-09-04T14:36:41.793831Z",
"structure_string": "Ti3 Zn1 Hg4\n1.0\n3.063362 -0.000000 0.000000\n0.000000 3.063362 0.000000\n-0.000000 -0.000000 15.984764\nTi Zn Hg\n3 1 4\ndirect\n0.500000 0.500000 0.248662 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.751338 Ti\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.875673 Hg\n0.000000 0.000000 0.124327 Hg\n0.000000 0.000000 0.373934 Hg\n0.000000 0.000000 0.626066 Hg\n",
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{
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"structure_string": "Ti1 Zn1 F3\n1.0\n4.081467 -0.000000 -0.000000\n-0.000000 4.081467 -0.000000\n0.000000 0.000000 4.081467\nTi Zn F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Ti1 Zn1 F3",
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{
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"structure_string": "Ti1 Zn1 F6\n1.0\n4.529659 0.096697 2.976198\n1.655128 4.217548 2.976198\n0.138622 0.096697 5.418150\nTi Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500001 0.500000 Zn\n0.628281 0.893367 0.238989 F\n0.893365 0.238990 0.628281 F\n0.761011 0.371720 0.106634 F\n0.106634 0.761012 0.371719 F\n0.371718 0.106635 0.761011 F\n0.238988 0.628282 0.893366 F\n",
"nsites": 8,
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"density": 3.7695468473377107,
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"volume": 100.11409405202775,
"volume_molar": 7.536264580514874,
"formula_full": "Ti1 Zn1 F6",
"formula_reduced": "TiZnF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
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{
"id": "jvasp-11560",
"created_at": "2022-09-04T14:37:19.953458Z",
"updated_at": "2022-09-04T14:37:19.953485Z",
"structure_string": "Ti2 Zn2 F10\n1.0\n4.990130 0.071318 -1.861527\n-2.035947 4.868855 -0.721751\n-0.060115 -0.059518 7.521952\nTi Zn F\n2 2 10\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.275678 0.525677 0.750000 Zn\n0.724322 0.474322 0.250000 Zn\n0.375582 0.125581 0.250000 F\n0.624418 0.874417 0.749999 F\n0.559233 0.707683 0.361290 F\n0.846392 0.197942 0.138710 F\n0.766422 0.663824 0.041372 F\n0.122451 0.725049 0.458627 F\n0.233578 0.336174 0.958627 F\n0.877549 0.274950 0.541372 F\n0.153608 0.802057 0.861290 F\n0.440767 0.292316 0.638710 F\n",
"nsites": 14,
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"elements": [
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"density": 3.782421472003692,
"density_atomic": 0.0765590054314774,
"volume": 182.8654894495778,
"volume_molar": 7.86601226865466,
"formula_full": "Ti2 Zn2 F10",
"formula_reduced": "TiZnF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0063654460317459,
"spacegroup": 15
},
{
"id": "jvasp-9486",
"created_at": "2022-09-04T14:38:17.219300Z",
"updated_at": "2022-09-04T14:38:17.219321Z",
"structure_string": "Ti2 Zn2 F8\n1.0\n-5.146193 -0.000058 -0.000790\n-0.000117 -5.146594 -0.014789\n2.569037 2.554125 5.158957\nTi Zn F\n2 2 8\ndirect\n0.002041 0.499647 -0.001730 Ti\n0.502033 -0.000347 -0.001728 Ti\n0.752303 0.749808 0.498243 Zn\n0.251749 0.249410 0.498238 Zn\n0.665526 0.663208 0.753582 F\n0.909831 0.907376 0.243168 F\n0.338659 0.336200 0.243002 F\n0.409832 0.836277 0.243106 F\n0.094195 0.091846 0.753398 F\n0.165450 0.591879 0.753500 F\n0.594216 0.163170 0.753533 F\n0.838742 0.407348 0.243101 F\n",
"nsites": 12,
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"elements": [
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"density": 4.607269647498569,
"density_atomic": 0.08795588241230955,
"volume": 136.43203468470443,
"volume_molar": 6.846774308704103,
"formula_full": "Ti2 Zn2 F8",
"formula_reduced": "TiZnF4",
"formula_anonymous": "ABC4",
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"spacegroup": 140
},
{
"id": "jvasp-8337",
"created_at": "2022-09-04T14:36:48.279594Z",
"updated_at": "2022-09-04T14:36:48.279618Z",
"structure_string": "Ti1 Zn1 F6\n1.0\n4.534182 0.068274 2.982851\n1.643141 4.226529 2.982851\n0.098199 0.068273 5.426467\nTi Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.499999 0.500000 Zn\n0.367548 0.110914 0.761120 F\n0.110914 0.761119 0.367548 F\n0.238881 0.632451 0.889086 F\n0.889086 0.238879 0.632453 F\n0.632452 0.889085 0.238881 F\n0.761119 0.367548 0.110915 F\n",
"nsites": 8,
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"volume": 101.57648504280846,
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"formula_full": "Ti1 Zn1 F6",
"formula_reduced": "TiZnF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-104674",
"created_at": "2022-09-04T14:36:46.953419Z",
"updated_at": "2022-09-04T14:36:46.953438Z",
"structure_string": "Ti1 Zn1 Cu2\n1.0\n2.805799 -0.000000 0.000000\n0.000000 2.805799 0.000000\n-0.000000 -0.000000 6.925819\nTi Zn Cu\n1 1 2\ndirect\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.737781 Cu\n0.000000 0.000000 0.262219 Cu\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cu"
],
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"density_atomic": 0.07336277351009847,
"volume": 54.52356568075218,
"volume_molar": 8.20871468166487,
"formula_full": "Ti1 Zn1 Cu2",
"formula_reduced": "TiZnCu2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-39854",
"created_at": "2022-09-04T14:37:57.174588Z",
"updated_at": "2022-09-04T14:37:57.174601Z",
"structure_string": "Ti1 Zn1 Cu2\n1.0\n-0.000000 2.997436 2.997436\n2.997436 0.000000 2.997436\n2.997436 2.997436 -0.000000\nTi Zn Cu\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ti\n0.750001 0.750001 0.750001 Zn\n0.500001 0.500001 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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"Zn",
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],
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"density": 7.410474116770621,
"density_atomic": 0.07426432510975083,
"volume": 53.86166230001603,
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"formula_full": "Ti1 Zn1 Cu2",
"formula_reduced": "TiZnCu2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-39822",
"created_at": "2022-09-04T14:37:37.067927Z",
"updated_at": "2022-09-04T14:37:37.067947Z",
"structure_string": "Ti1 Zn1 Co2\n1.0\n-0.000045 2.897330 2.897330\n2.897330 -0.000045 2.897330\n2.897330 2.897330 -0.000045\nTi Zn Co\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ti\n0.749999 0.749999 0.749999 Zn\n0.499996 0.499996 0.499996 Co\n0.000007 0.000007 0.000007 Co\n",
"nsites": 4,
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"density": 7.890321397259004,
"density_atomic": 0.08222918541658122,
"volume": 48.64452906514399,
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"formula_full": "Ti1 Zn1 Co2",
"formula_reduced": "TiZnCo2",
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"spacegroup": 225
},
{
"id": "jvasp-98421",
"created_at": "2022-09-04T14:36:03.003050Z",
"updated_at": "2022-09-04T14:36:03.003074Z",
"structure_string": "Ti12 Zn12 C4\n1.0\n5.777390 5.777512 0.000023\n0.000045 5.777490 5.777506\n5.777377 0.000036 5.777515\nTi Zn C\n12 12 4\ndirect\n0.567109 0.932892 0.932891 Ti\n0.317150 0.682850 0.317149 Ti\n0.317112 0.317109 0.682888 Ti\n0.317118 0.682882 0.682882 Ti\n0.682891 0.682889 0.317108 Ti\n0.682880 0.317120 0.317119 Ti\n0.682852 0.317148 0.682850 Ti\n0.932876 0.932875 0.567122 Ti\n0.932891 0.567109 0.567110 Ti\n0.567147 0.932856 0.567141 Ti\n0.567129 0.567122 0.932874 Ti\n0.932859 0.567139 0.932857 Ti\n0.914452 0.914464 0.914451 Zn\n0.124995 0.124998 0.125003 Zn\n0.125004 0.624998 0.125002 Zn\n0.125000 0.125001 0.624997 Zn\n0.625001 0.125004 0.125001 Zn\n0.914451 0.256638 0.914446 Zn\n0.335535 0.335550 0.993366 Zn\n0.256639 0.914448 0.914463 Zn\n0.335554 0.335538 0.335552 Zn\n0.335548 0.993365 0.335552 Zn\n0.993359 0.335551 0.335537 Zn\n0.914464 0.914444 0.256642 Zn\n0.624995 0.125001 0.625002 C\n0.125000 0.624994 0.625003 C\n0.625002 0.625002 0.125003 C\n0.625006 0.625003 0.624995 C\n",
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"formula_full": "Ti12 Zn12 C4",
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},
{
"id": "jvasp-79999",
"created_at": "2022-09-04T14:37:14.212208Z",
"updated_at": "2022-09-04T14:37:14.212241Z",
"structure_string": "Ti1 Zn1 Au2\n1.0\n-0.000000 3.213187 3.213187\n3.213187 -0.000000 3.213187\n3.213187 3.213187 0.000000\nTi Zn Au\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Au\n0.500001 0.500001 0.500001 Au\n",
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"formula_full": "Ti1 Zn1 Au2",
"formula_reduced": "TiZnAu2",
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"spacegroup": 225
},
{
"id": "jvasp-30720",
"created_at": "2022-09-04T14:38:14.032926Z",
"updated_at": "2022-09-04T14:38:14.032946Z",
"structure_string": "Ti1 W2 O8\n1.0\n4.232853 -0.155820 -2.438879\n-0.971162 6.018139 -1.977573\n-0.576057 0.025755 6.128545\nTi W O\n1 2 8\ndirect\n0.124697 0.223239 0.099693 Ti\n0.915306 0.418630 0.632205 W\n0.334088 0.027852 0.567181 W\n0.215489 0.666526 0.839655 O\n0.520573 0.482734 0.363021 O\n0.209443 0.187383 0.813655 O\n0.449803 0.064428 0.330532 O\n0.728814 0.963742 0.836362 O\n0.033898 0.779959 0.359731 O\n0.039957 0.259098 0.385734 O\n0.799589 0.382044 0.868852 O\n",
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"elements": [
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],
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"volume": 146.8345153823177,
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"formula_full": "Ti1 W2 O8",
"formula_reduced": "Ti(WO4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 2
}
]
}