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{
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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",
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{
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"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",
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{
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"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",
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"density": 3.715276891584179,
"density_atomic": 0.07875838582747252,
"volume": 101.57648504280846,
"volume_molar": 7.64634863542284,
"formula_full": "Ti1 Zn1 F6",
"formula_reduced": "TiZnF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.00152625,
"spacegroup": 148
},
{
"id": "jvasp-108958",
"created_at": "2022-09-04T14:38:28.003139Z",
"updated_at": "2022-09-04T14:38:28.003150Z",
"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",
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"density": 3.7695468473377107,
"density_atomic": 0.07990882877931776,
"volume": 100.11409405202775,
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"formula_full": "Ti1 Zn1 F6",
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"spacegroup": 148
},
{
"id": "jvasp-30754",
"created_at": "2022-09-04T14:38:05.092588Z",
"updated_at": "2022-09-04T14:38:05.092616Z",
"structure_string": "Ti4 Zn4 Ge8 O24\n1.0\n5.114001 0.000000 -1.539493\n0.000000 8.524215 0.000000\n-0.101285 0.000000 12.001818\nTi Zn Ge O\n4 4 8 24\ndirect\n0.935035 0.656466 0.284087 Ti\n0.564964 0.156466 0.715913 Ti\n0.064964 0.343534 0.715913 Ti\n0.435035 0.843534 0.284087 Ti\n0.403827 0.451522 0.236818 Zn\n0.096172 0.951523 0.763183 Zn\n0.596172 0.548478 0.763183 Zn\n0.903827 0.048478 0.236818 Zn\n0.713425 0.154097 0.462476 Ge\n0.786574 0.654097 0.537524 Ge\n0.213425 0.345903 0.462476 Ge\n0.286574 0.845903 0.537524 Ge\n0.232788 0.635104 0.932224 Ge\n0.732788 0.864897 0.932224 Ge\n0.767211 0.364896 0.067777 Ge\n0.267211 0.135104 0.067776 Ge\n0.232212 0.004719 0.198581 O\n0.159332 0.839097 0.384473 O\n0.340667 0.339097 0.615527 O\n0.294590 0.162765 0.785979 O\n0.205409 0.662765 0.214021 O\n0.705409 0.837236 0.214021 O\n0.794590 0.337235 0.785979 O\n0.732212 0.495281 0.198581 O\n0.767787 0.995282 0.801419 O\n0.267787 0.504719 0.801419 O\n0.133943 0.537352 0.416897 O\n0.963199 0.202939 0.393407 O\n0.866056 0.462649 0.583103 O\n0.633943 0.962649 0.416897 O\n0.634335 0.186610 0.138402 O\n0.865664 0.686610 0.861599 O\n0.365664 0.813391 0.861599 O\n0.134335 0.313390 0.138402 O\n0.659331 0.660903 0.384473 O\n0.536800 0.702939 0.606593 O\n0.036800 0.797062 0.606593 O\n0.463199 0.297061 0.393407 O\n0.366056 0.037351 0.583103 O\n0.840667 0.160903 0.615527 O\n",
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"Ge",
"O"
],
"chemical_system": "Ge-O-Ti-Zn",
"density": 4.512653586951718,
"density_atomic": 0.07664828981875042,
"volume": 521.8642202531546,
"volume_molar": 7.85684947993035,
"formula_full": "Ti4 Zn4 Ge8 O24",
"formula_reduced": "TiZn(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-41278",
"created_at": "2022-09-04T14:37:52.381375Z",
"updated_at": "2022-09-04T14:37:52.381404Z",
"structure_string": "Ti1 Zn1 Ir2\n1.0\n0.000001 3.066552 3.066552\n3.066553 0.000001 3.066552\n3.066554 3.066553 -0.000000\nTi Zn Ir\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.749999 0.749999 Zn\n0.000000 0.000000 0.000000 Ir\n0.499999 0.499998 0.499998 Ir\n",
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"Ir"
],
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"density": 14.329938495861533,
"density_atomic": 0.06935517207533962,
"volume": 57.67414138421937,
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"formula_full": "Ti1 Zn1 Ir2",
"formula_reduced": "TiZnIr2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-36580",
"created_at": "2022-09-04T14:37:51.026662Z",
"updated_at": "2022-09-04T14:37:51.026680Z",
"structure_string": "Ti4 Zn4 N8\n1.0\n5.246575 0.000000 0.000000\n0.000000 5.688592 0.000000\n0.000000 0.000000 6.566827\nTi Zn N\n4 4 8\ndirect\n0.996472 0.083124 0.625681 Ti\n0.496472 0.916875 0.374320 Ti\n0.996472 0.583124 0.874320 Ti\n0.496472 0.416876 0.125680 Ti\n0.997815 0.087391 0.123934 Zn\n0.497815 0.912609 0.876067 Zn\n0.997815 0.587391 0.376067 Zn\n0.497815 0.412609 0.623934 Zn\n0.391067 0.089947 0.135177 N\n0.891068 0.910053 0.864823 N\n0.391067 0.589946 0.364823 N\n0.891068 0.410053 0.635177 N\n0.365647 0.070254 0.614539 N\n0.865647 0.929746 0.385462 N\n0.365647 0.570254 0.885462 N\n0.865647 0.429746 0.114538 N\n",
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},
{
"id": "jvasp-116346",
"created_at": "2022-09-04T14:38:41.349213Z",
"updated_at": "2022-09-04T14:38:41.349249Z",
"structure_string": "Ti1 Zn1 N2\n1.0\n2.941339 0.000000 0.000000\n0.000000 2.941339 0.000000\n-0.000000 0.000000 4.871285\nTi Zn N\n1 1 2\ndirect\n0.500001 0.500001 0.556789 Ti\n0.000000 0.000000 0.042812 Zn\n0.000000 0.000000 0.474641 N\n0.500001 0.500001 0.935757 N\n",
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},
{
"id": "jvasp-41295",
"created_at": "2022-09-04T14:37:37.261062Z",
"updated_at": "2022-09-04T14:37:37.261083Z",
"structure_string": "Ti1 Zn1 Ni2\n1.0\n0.000000 2.933991 2.933991\n2.933991 0.000000 2.933991\n2.933991 2.933991 -0.000000\nTi Zn Ni\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n",
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},
{
"id": "jvasp-99912",
"created_at": "2022-09-04T14:36:32.586548Z",
"updated_at": "2022-09-04T14:36:32.586579Z",
"structure_string": "Ti1 Zn1 Ni2\n1.0\n3.021920 0.000000 0.000000\n0.000000 3.021920 -0.000000\n-0.000000 -0.000000 5.635127\nTi Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.753059 Ni\n0.000000 0.000000 0.246942 Ni\n",
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},
{
"id": "jvasp-9250",
"created_at": "2022-09-04T14:38:10.883176Z",
"updated_at": "2022-09-04T14:38:10.883198Z",
"structure_string": "Ti4 Zn4 O8\n1.0\n2.901239 -0.027463 0.014376\n0.680348 7.540904 0.014090\n1.297477 1.044626 8.314497\nTi Zn O\n4 4 8\ndirect\n0.515509 0.291782 0.587518 Ti\n0.106520 0.433950 0.252404 Ti\n0.889526 0.545965 0.775800 Ti\n0.480537 0.688136 0.440684 Ti\n0.498595 0.062671 0.296644 Zn\n0.497429 0.917247 0.731557 Zn\n0.318766 0.842122 0.067031 Zn\n0.677242 0.137793 0.961171 Zn\n0.901080 0.741660 0.597835 O\n0.410770 0.361314 0.815754 O\n0.585272 0.618603 0.212449 O\n0.094966 0.238261 0.430370 O\n-0.017074 0.102710 0.713997 O\n0.686482 0.289853 0.152040 O\n0.013111 0.877208 0.314205 O\n0.309559 0.690062 0.876166 O\n",
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"formula_full": "Ti4 Zn4 O8",
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},
{
"id": "jvasp-9666",
"created_at": "2022-09-04T14:37:50.332455Z",
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"structure_string": "Ti4 Zn4 O8\n1.0\n2.896350 0.159485 -0.004940\n-1.021061 7.500881 -0.126574\n-1.507202 -1.015844 8.328503\nTi Zn O\n4 4 8\ndirect\n0.102832 0.708234 0.587557 Ti\n0.358599 0.565968 0.252425 Ti\n0.665478 0.454117 0.775777 Ti\n0.921290 0.311842 0.440651 Ti\n0.795720 0.937213 0.296888 Zn\n0.228276 0.082864 0.731294 Zn\n0.383632 0.157744 0.066999 Zn\n0.640215 0.862359 0.961204 Zn\n0.499183 0.258383 0.597803 O\n0.226625 0.638821 0.815778 O\n0.797471 0.381262 0.212428 O\n0.524946 0.761685 0.430406 O\n0.696351 0.897395 0.713941 O\n0.837994 0.710119 0.152148 O\n0.327689 0.122681 0.314263 O\n0.186097 0.309975 0.876054 O\n",
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"formula_full": "Ti4 Zn4 O8",
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"spacegroup": 2
}
]
}