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{
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{
"id": "jvasp-29450",
"created_at": "2022-09-04T14:37:01.624414Z",
"updated_at": "2022-09-04T14:37:01.624436Z",
"structure_string": "Ti2 Zn2 Bi4 O12\n1.0\n5.316929 -0.000000 0.000000\n0.000000 5.316929 0.000000\n-0.000000 -0.000000 9.637563\nTi Zn Bi O\n2 2 4 12\ndirect\n0.500000 0.500000 0.302232 Ti\n0.000000 0.000000 0.802223 Ti\n0.000000 0.000000 0.270503 Zn\n0.500000 0.500000 0.770487 Zn\n0.000000 0.500000 0.003683 Bi\n0.000000 0.500000 0.503684 Bi\n0.500000 0.000000 0.003683 Bi\n0.500000 0.000000 0.503684 Bi\n0.749258 0.749258 0.361154 O\n0.249257 0.750743 0.861150 O\n0.250743 0.749258 0.361154 O\n0.000000 0.000000 0.073217 O\n0.249257 0.249257 0.861150 O\n0.500000 0.500000 0.116097 O\n0.750743 0.750743 0.861150 O\n0.750743 0.249257 0.861150 O\n0.000000 0.000000 0.616089 O\n0.500000 0.500000 0.573202 O\n0.749258 0.250743 0.361154 O\n0.250743 0.250743 0.361154 O\n",
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"density_atomic": 0.0734076030927977,
"volume": 272.45134233189907,
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"formula_full": "Ti2 Zn2 Bi4 O12",
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"spacegroup": 107
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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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],
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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
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{
"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,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "F-Ti-Zn",
"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",
"energy_above_hull": 0.035909374074074,
"spacegroup": 140
},
{
"id": "jvasp-11167",
"created_at": "2022-09-04T14:37:20.104402Z",
"updated_at": "2022-09-04T14:37:20.104428Z",
"structure_string": "Ti2 Zn2 O6\n1.0\n4.532498 -0.004463 3.153947\n1.645341 4.223318 3.153947\n-0.006535 -0.004463 5.521855\nTi Zn O\n2 2 6\ndirect\n0.145947 0.145947 0.145947 Ti\n0.854053 0.854054 0.854053 Ti\n0.361595 0.361596 0.361595 Zn\n0.638405 0.638406 0.638405 Zn\n0.775304 0.437062 0.050803 O\n0.437062 0.050804 0.775304 O\n0.050803 0.775305 0.437061 O\n0.224696 0.562940 0.949197 O\n0.949198 0.224697 0.562939 O\n0.562939 0.949198 0.224696 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Zn",
"O"
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"chemical_system": "O-Ti-Zn",
"density": 5.05913801859281,
"density_atomic": 0.0944566498632828,
"volume": 105.86867112558056,
"volume_molar": 6.375560395923939,
"formula_full": "Ti2 Zn2 O6",
"formula_reduced": "TiZnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5022398466666664,
"spacegroup": 148
},
{
"id": "jvasp-51436",
"created_at": "2022-09-04T14:37:13.668054Z",
"updated_at": "2022-09-04T14:37:13.668082Z",
"structure_string": "Ti2 Zn2 O6\n1.0\n5.521779 -0.064338 -0.066075\n2.036437 5.149339 -0.022077\n2.469572 1.540398 4.982818\nTi Zn O\n2 2 6\ndirect\n0.245465 0.095866 0.918409 Ti\n0.754534 0.904131 0.081594 Ti\n0.553940 0.413860 0.259165 Zn\n0.446059 0.586141 0.740836 Zn\n0.289137 0.358944 0.608702 O\n0.105436 0.853689 0.843900 O\n0.548564 0.773225 0.956920 O\n0.710865 0.641057 0.391297 O\n0.894565 0.146310 0.156101 O\n0.451436 0.226774 0.043081 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Ti-Zn",
"density": 3.74139897469829,
"density_atomic": 0.06985379953129232,
"volume": 143.15613563039346,
"volume_molar": 8.621063994238808,
"formula_full": "Ti2 Zn2 O6",
"formula_reduced": "TiZnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5300338466666663,
"spacegroup": 2
},
{
"id": "jvasp-9485",
"created_at": "2022-09-04T14:38:32.517301Z",
"updated_at": "2022-09-04T14:38:32.517316Z",
"structure_string": "Ti2 Zn2 P2 O10\n1.0\n5.161547 -0.080706 -0.103230\n-0.886769 5.535033 0.022630\n-1.952249 -2.287592 6.510370\nTi Zn P O\n2 2 2 10\ndirect\n0.499530 0.000352 0.499952 Ti\n0.499532 0.000338 -0.000043 Ti\n0.218139 0.338697 0.716803 Zn\n0.780920 0.661973 0.283121 Zn\n0.820217 0.641788 0.759941 P\n0.178848 0.358911 0.239975 P\n0.574427 0.639236 0.848151 O\n0.759764 0.765456 0.588664 O\n0.424634 0.361445 0.151759 O\n0.239314 0.235259 0.411259 O\n0.170135 0.643712 0.341235 O\n0.897672 0.226237 0.067026 O\n0.828934 0.356989 0.658667 O\n0.101387 0.774457 0.932895 O\n0.621091 0.943984 0.263001 O\n0.377989 0.056697 0.736911 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 4.037042596739417,
"density_atomic": 0.08673173628284458,
"volume": 184.4768787727449,
"volume_molar": 6.9434108183432866,
"formula_full": "Ti2 Zn2 P2 O10",
"formula_reduced": "TiZnPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2196339666666667,
"spacegroup": 2
},
{
"id": "jvasp-9487",
"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.8174596651642183,
"density_atomic": 0.08308433408136032,
"volume": 192.57541360723917,
"volume_molar": 7.248226547862586,
"formula_full": "Ti2 Zn2 Si2 O10",
"formula_reduced": "TiZnSiO5",
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"spacegroup": 9
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{
"id": "jvasp-58166",
"created_at": "2022-09-04T14:37:05.838004Z",
"updated_at": "2022-09-04T14:37:05.838024Z",
"structure_string": "Ti2 Zn4 Ir2 O12\n1.0\n0.000000 5.216214 0.002027\n5.226876 0.000000 0.000000\n0.000000 -5.178035 -7.630239\nTi Zn Ir O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.259828 0.970313 0.251027 Zn\n0.740171 0.470313 0.248973 Zn\n0.259827 0.529688 0.751027 Zn\n0.740170 0.029687 0.748973 Zn\n0.499999 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.105812 0.819479 0.934365 O\n0.262913 0.327309 0.939761 O\n0.894186 0.319479 0.565635 O\n0.634053 0.081497 0.250492 O\n0.365945 0.918504 0.749507 O\n0.894186 0.180521 0.065635 O\n0.737085 0.672692 0.060239 O\n0.262914 0.172691 0.439761 O\n0.737084 0.827310 0.560239 O\n0.634052 0.418504 0.750492 O\n0.105812 0.680522 0.434365 O\n0.365946 0.581497 0.249507 O\n",
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],
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"formula_full": "Ti2 Zn4 Ir2 O12",
"formula_reduced": "TiZn2IrO6",
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"spacegroup": 14
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{
"id": "jvasp-14815",
"created_at": "2022-09-04T14:35:59.980340Z",
"updated_at": "2022-09-04T14:35:59.980368Z",
"structure_string": "Ti3\n1.0\n2.273355 -3.937568 0.000000\n2.273355 3.937568 0.000000\n0.000000 -0.000000 2.820147\nTi\n3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333334 0.666668 0.500000 Ti\n0.666668 0.333334 0.500000 Ti\n",
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"formula_full": "Ti3",
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"spacegroup": 191
},
{
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"created_at": "2022-09-04T14:37:48.719798Z",
"updated_at": "2022-09-04T14:37:48.719819Z",
"structure_string": "Ti3\n1.0\n2.273420 -3.937680 0.000000\n2.273420 3.937680 0.000000\n0.000000 0.000000 2.820165\nTi\n3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.500001 Ti\n0.666667 0.333333 0.500001 Ti\n",
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"energy_above_hull": 1.66666666689963e-06,
"spacegroup": 191
},
{
"id": "jvasp-79215",
"created_at": "2022-09-04T14:36:45.835511Z",
"updated_at": "2022-09-04T14:36:45.835535Z",
"structure_string": "Ti3 Ag1\n1.0\n0.000000 0.000000 4.074660\n4.074485 0.000000 -0.000000\n0.000000 4.074485 0.000000\nTi Ag\n3 1\ndirect\n0.000000 0.500001 0.500001 Ti\n0.500000 0.500001 0.000000 Ti\n0.500000 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ag\n",
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"volume": 67.64517467651669,
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"formula_full": "Ti3 Ag1",
"formula_reduced": "Ti3Ag",
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"spacegroup": 221
},
{
"id": "jvasp-79357",
"created_at": "2022-09-04T14:37:04.025846Z",
"updated_at": "2022-09-04T14:37:04.025870Z",
"structure_string": "Ti3 Ag1\n1.0\n0.000000 0.000000 4.074660\n4.074485 0.000000 -0.000000\n0.000000 4.074485 0.000000\nTi Ag\n3 1\ndirect\n0.000000 0.500001 0.500001 Ti\n0.500000 0.500001 0.000000 Ti\n0.500000 0.000000 0.500001 Ti\n0.000000 0.000000 0.000000 Ag\n",
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"density": 6.173011344024387,
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"volume": 67.64517467651669,
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"formula_full": "Ti3 Ag1",
"formula_reduced": "Ti3Ag",
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"spacegroup": 221
}
]
}