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{
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"results": [
{
"id": "jvasp-36525",
"created_at": "2022-09-04T14:37:36.519534Z",
"updated_at": "2022-09-04T14:37:36.519545Z",
"structure_string": "Ti4 Zn2 N2\n1.0\n1.504641 -8.144123 0.000000\n1.504641 8.144123 -0.000000\n0.000000 0.000000 4.178566\nTi Zn N\n4 2 2\ndirect\n0.788299 0.211700 0.250000 Ti\n0.211700 0.788299 0.750001 Ti\n0.611847 0.388152 0.250000 Ti\n0.388152 0.611847 0.750001 Ti\n0.958360 0.041639 0.250000 Zn\n0.041639 0.958360 0.750001 Zn\n0.199524 0.800475 0.250000 N\n0.800475 0.199524 0.750001 N\n",
"nsites": 8,
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],
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"formula_full": "Ti4 Zn2 N2",
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"spacegroup": 63
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{
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"updated_at": "2022-09-04T14:36:00.366812Z",
"structure_string": "Ti12 Zn12 N4\n1.0\n5.735430 5.735402 0.000089\n0.000065 5.735426 5.735352\n5.735457 0.000061 5.735356\nTi Zn N\n12 12 4\ndirect\n0.570880 0.929120 0.929120 Ti\n0.320891 0.679109 0.320892 Ti\n0.320891 0.320890 0.679109 Ti\n0.320882 0.679118 0.679118 Ti\n0.679105 0.679106 0.320895 Ti\n0.679117 0.320882 0.320884 Ti\n0.679104 0.320895 0.679105 Ti\n0.929115 0.929114 0.570885 Ti\n0.929122 0.570881 0.570879 Ti\n0.570892 0.929110 0.570891 Ti\n0.570889 0.570889 0.929112 Ti\n0.929107 0.570894 0.929107 Ti\n0.914610 0.914610 0.914610 Zn\n0.125004 0.124993 0.125004 Zn\n0.125007 0.625000 0.125001 Zn\n0.125005 0.124997 0.625001 Zn\n0.625001 0.125000 0.125003 Zn\n0.914615 0.256169 0.914610 Zn\n0.335382 0.335388 0.993837 Zn\n0.256160 0.914618 0.914612 Zn\n0.335385 0.335385 0.335389 Zn\n0.335384 0.993842 0.335386 Zn\n0.993837 0.335388 0.335385 Zn\n0.914612 0.914612 0.256165 Zn\n0.625003 0.124995 0.625002 N\n0.125001 0.625002 0.624997 N\n0.624997 0.625001 0.125000 N\n0.625001 0.625002 0.625004 N\n",
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"elements": [
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],
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"density_atomic": 0.07420687946699135,
"volume": 377.3235069459421,
"volume_molar": 8.115340253161788,
"formula_full": "Ti12 Zn12 N4",
"formula_reduced": "Ti3Zn3N",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.8310884928571425,
"spacegroup": 227
},
{
"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",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ni-Ti-Zn",
"density": 7.582638112979412,
"density_atomic": 0.07918695873679363,
"volume": 50.513368158201914,
"volume_molar": 7.604965332759847,
"formula_full": "Ti1 Zn1 Ni2",
"formula_reduced": "TiZnNi2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"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",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Ni"
],
"chemical_system": "Ni-Ti-Zn",
"density": 7.443154310724438,
"density_atomic": 0.07773030236877981,
"volume": 51.459982504925776,
"volume_molar": 7.74748145379501,
"formula_full": "Ti1 Zn1 Ni2",
"formula_reduced": "TiZnNi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9861133833333336,
"spacegroup": 123
},
{
"id": "jvasp-58585",
"created_at": "2022-09-04T14:36:33.426213Z",
"updated_at": "2022-09-04T14:36:33.426225Z",
"structure_string": "Ti4 Zn2 O8\n1.0\n6.082440 -0.014607 -0.095161\n3.028569 5.274851 -0.095161\n2.959303 1.708555 4.832522\nTi Zn O\n4 2 8\ndirect\n0.995057 0.995056 0.004944 Ti\n0.254943 0.254943 0.245057 Ti\n0.625000 0.624999 0.125000 Ti\n0.625000 0.624999 0.625000 Ti\n0.125000 0.624999 0.625000 Zn\n0.625000 0.124999 0.625000 Zn\n0.386042 0.386041 0.371678 O\n0.383683 0.872120 0.372098 O\n0.386042 0.386041 0.856240 O\n0.872121 0.383682 0.372098 O\n0.377880 0.866316 0.877902 O\n0.866317 0.377878 0.877902 O\n0.863959 0.863957 0.393760 O\n0.863959 0.863957 0.878322 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.755020335910554,
"density_atomic": 0.08903228139477345,
"volume": 157.24633560633274,
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"formula_full": "Ti4 Zn2 O8",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.199977295238095,
"spacegroup": 74
},
{
"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": [
"Ti",
"Zn",
"O"
],
"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-59885",
"created_at": "2022-09-04T14:38:01.425222Z",
"updated_at": "2022-09-04T14:38:01.425250Z",
"structure_string": "Ti4 Zn2 O8\n1.0\n5.922489 0.006342 0.010893\n-2.955703 -5.193095 -0.010470\n-2.953946 1.563191 -4.953251\nTi Zn O\n4 2 8\ndirect\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.026782 0.253988 0.746008 O\n0.004135 0.247304 0.260967 O\n0.473216 0.253989 0.746012 O\n0.504114 0.260947 0.247286 O\n0.526784 0.746011 0.253988 O\n0.995865 0.752696 0.739033 O\n0.495886 0.739053 0.752714 O\n0.973218 0.746012 0.253993 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09202699506276214,
"volume": 152.12927457266252,
"volume_molar": 6.543885037094732,
"formula_full": "Ti4 Zn2 O8",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.2037215809523807,
"spacegroup": 74
},
{
"id": "jvasp-13377",
"created_at": "2022-09-04T14:37:03.240702Z",
"updated_at": "2022-09-04T14:37:03.240728Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.881013 0.071791 0.050764\n3.002680 5.200794 0.000000\n3.002680 1.733598 4.903356\nTi Zn O\n3 2 8\ndirect\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.971825 0.009392 0.009391 Zn\n0.278174 0.240608 0.240608 Zn\n0.415355 0.372985 0.372985 O\n0.415354 0.372985 0.838675 O\n0.415355 0.838674 0.372985 O\n0.854817 0.381728 0.381728 O\n0.395182 0.868272 0.868273 O\n0.834645 0.877014 0.411325 O\n0.834645 0.411325 0.877015 O\n0.834645 0.877014 0.877015 O\n",
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"density": 4.503217173954381,
"density_atomic": 0.08760801685155935,
"volume": 148.3882465006239,
"volume_molar": 6.873960827356419,
"formula_full": "Ti3 Zn2 O8",
"formula_reduced": "Ti3Zn2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.404468753846154,
"spacegroup": 166
},
{
"id": "jvasp-10321",
"created_at": "2022-09-04T14:37:19.011437Z",
"updated_at": "2022-09-04T14:37:19.011454Z",
"structure_string": "Ti4 Zn2 O10\n1.0\n3.664573 -0.000308 0.000000\n-1.832709 5.052091 0.000000\n0.000000 0.000000 11.728026\nTi Zn O\n4 2 10\ndirect\n0.207619 0.415273 0.599002 Ti\n0.792380 0.584727 0.400998 Ti\n0.792380 0.584727 0.099002 Ti\n0.207619 0.415273 0.900999 Ti\n0.908977 0.817727 0.750000 Zn\n0.091023 0.182273 0.250000 Zn\n0.697887 0.395783 0.250000 O\n0.302112 0.604217 0.750000 O\n0.234930 0.469877 0.073204 O\n0.765070 0.530123 0.926796 O\n0.765070 0.530123 0.573204 O\n0.234930 0.469877 0.426795 O\n0.042655 0.085473 0.629455 O\n0.957344 0.914525 0.370545 O\n0.042655 0.085473 0.870545 O\n0.957344 0.914525 0.129456 O\n",
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"density_atomic": 0.07369088327309174,
"volume": 217.12319474724504,
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"formula_full": "Ti4 Zn2 O10",
"formula_reduced": "Ti2ZnO5",
"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-30523",
"created_at": "2022-09-04T14:37:15.045987Z",
"updated_at": "2022-09-04T14:37:15.046001Z",
"structure_string": "Ti8 Zn2 O18\n1.0\n4.723199 -0.000000 -0.000000\n0.000000 8.351088 0.000000\n-0.000000 -0.000000 8.351088\nTi Zn O\n8 2 18\ndirect\n0.656256 0.536735 0.343262 Ti\n0.343746 0.843262 0.463266 Ti\n0.656256 0.343262 0.963266 Ti\n0.343746 0.036734 0.843262 Ti\n0.656256 0.963266 0.156738 Ti\n0.656256 0.156739 0.536735 Ti\n0.343746 0.463266 0.656738 Ti\n0.343746 0.656738 0.036734 Ti\n0.894356 0.750000 0.749999 Zn\n0.105645 0.250000 0.250000 Zn\n0.492498 0.855168 0.957921 O\n0.492498 0.542079 0.855168 O\n0.507501 0.457921 0.144832 O\n0.507501 0.355168 0.457921 O\n0.507501 0.144831 0.042080 O\n0.507501 0.042079 0.355168 O\n0.007456 0.183561 0.486973 O\n0.007456 0.013027 0.183561 O\n0.992545 0.513028 0.683561 O\n0.007456 0.316439 0.013027 O\n0.992545 0.816439 0.513027 O\n0.992545 0.986974 0.816439 O\n0.492498 0.644832 0.542079 O\n0.992545 0.683562 0.986974 O\n0.499999 0.250001 0.750000 O\n0.499999 0.750000 0.250000 O\n0.007456 0.486973 0.316439 O\n0.492498 0.957920 0.644832 O\n",
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"formula_full": "Ti8 Zn2 O18",
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"spacegroup": 85
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{
"id": "jvasp-9666",
"created_at": "2022-09-04T14:37:50.332455Z",
"updated_at": "2022-09-04T14:37:50.332465Z",
"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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"elements": [
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],
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"density": 5.3050197025747945,
"density_atomic": 0.08796453450844645,
"volume": 181.8914871704762,
"volume_molar": 6.846100867414637,
"formula_full": "Ti4 Zn4 O8",
"formula_reduced": "TiZnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"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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"volume": 181.88597935307402,
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"formula_full": "Ti4 Zn4 O8",
"formula_reduced": "TiZnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2472664333333336,
"spacegroup": 2
}
]
}