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{
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"structure_string": "Ba2 Tl2 Zn2 Sn3 O10\n1.0\n4.119196 0.000000 0.000000\n0.069630 4.312124 0.000000\n1.938529 1.000483 18.968457\nBa Tl Zn Sn O\n2 2 2 3 10\ndirect\n0.219455 0.155674 0.699326 Ba\n0.913827 0.818836 0.304025 Ba\n0.883356 0.719806 0.546756 Tl\n0.383226 0.267211 0.442483 Tl\n0.948203 0.934995 0.091603 Zn\n0.981171 0.029400 0.906218 Zn\n0.466747 0.335249 0.179551 Sn\n0.640819 0.625405 0.821908 Sn\n0.582734 0.574826 0.983093 Sn\n0.515694 0.819528 0.156297 O\n0.410343 0.322418 0.285820 O\n0.980565 0.255983 0.162222 O\n0.742484 0.775578 0.432372 O\n0.107614 0.620126 0.027379 O\n0.137670 0.673264 0.846997 O\n0.658641 0.647596 0.717399 O\n0.696729 0.137963 0.828255 O\n0.996250 0.206505 0.579141 O\n0.724348 0.097598 0.998192 O\n",
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{
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"structure_string": "Ba2 Y1 Tl1 Sn2 O7\n1.0\n4.238519 0.000000 0.000000\n0.000000 4.238519 0.000000\n0.000000 0.000000 13.012279\nBa Y Tl Sn O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.188443 Ba\n0.500000 0.500000 0.811557 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.369200 Sn\n0.000000 0.000000 0.630800 Sn\n0.000000 0.000000 0.211745 O\n0.000000 0.500000 0.390923 O\n0.500000 0.000000 0.390923 O\n0.500000 0.000000 0.609077 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.609077 O\n0.000000 0.000000 0.788255 O\n",
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"volume": 233.76615584053775,
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"formula_full": "Ba2 Y1 Tl1 Sn2 O7",
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"updated_at": "2021-11-28T01:34:29.356000Z",
"spacegroup": 123
},
{
"id": "mp-1046323",
"created_at": "2022-09-04T14:44:28.887788Z",
"structure_string": "Ba2 Tl2 Sn3 O10\n1.0\n3.904395 0.000000 0.000000\n0.009740 3.929876 0.000000\n0.402518 0.752108 19.625020\nBa Tl Sn O\n2 2 3 10\ndirect\n0.175864 0.186250 0.706332 Ba\n0.734266 0.784706 0.294440 Ba\n0.717478 0.667744 0.559399 Tl\n0.233526 0.195266 0.440662 Tl\n0.239482 0.318469 0.163057 Sn\n0.654558 0.673352 0.837611 Sn\n0.704630 0.237423 0.002962 Sn\n0.737039 0.310674 0.196766 O\n0.238687 0.269661 0.336634 O\n0.239024 0.811919 0.197690 O\n0.735439 0.824952 0.454513 O\n0.642339 0.681251 0.939983 O\n0.658257 0.178064 0.804406 O\n0.691149 0.685981 0.663849 O\n0.158051 0.675042 0.802272 O\n0.222957 0.303665 0.546012 O\n0.235959 0.346048 0.060355 O\n",
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"formula_full": "Ba2 Tl2 Sn3 O10",
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"updated_at": "2021-11-28T01:36:39.020000Z",
"spacegroup": 1
},
{
"id": "mp-1048083",
"created_at": "2022-09-04T14:47:46.277407Z",
"structure_string": "Ba2 Tl2 Sn4 O12\n1.0\n-1.947006 1.947006 23.679826\n1.947006 -1.947006 23.679826\n1.947006 1.947006 -23.679826\nBa Tl Sn O\n2 2 4 12\ndirect\n0.662637 0.662637 0.000000 Ba\n0.337363 0.337363 0.000000 Ba\n0.225421 0.225421 0.000000 Tl\n0.774579 0.774579 0.000000 Tl\n0.046039 0.046039 0.000000 Sn\n0.892709 0.892709 0.000000 Sn\n0.107291 0.107291 0.000000 Sn\n0.953961 0.953961 0.000000 Sn\n0.376703 0.876703 0.500000 O\n0.534316 0.034316 0.500000 O\n0.730667 0.730667 0.000000 O\n0.965684 0.465684 0.500000 O\n0.269333 0.269333 0.000000 O\n0.123297 0.623297 0.500000 O\n0.623297 0.123297 0.500000 O\n0.817137 0.817137 0.000000 O\n0.876703 0.376703 0.500000 O\n0.034316 0.534316 0.500000 O\n0.465684 0.965684 0.500000 O\n0.182863 0.182863 0.000000 O\n",
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"volume_molar": 10.811699953355358,
"formula_full": "Ba2 Tl2 Sn4 O12",
"formula_reduced": "BaTl(SnO3)2",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:21.463000Z",
"spacegroup": 139
},
{
"id": "mp-1046053",
"created_at": "2022-09-04T14:44:26.623535Z",
"structure_string": "Ba2 Tl1 Sn2 O7\n1.0\n4.063434 0.000000 0.000000\n0.000000 4.063434 0.000000\n0.000000 0.000000 12.723898\nBa Tl Sn O\n2 1 2 7\ndirect\n0.500000 0.500000 0.701427 Ba\n0.500000 0.500000 0.298573 Ba\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.873945 Sn\n0.000000 0.000000 0.126055 Sn\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.850826 O\n0.500000 0.000000 0.850826 O\n0.000000 0.500000 0.149174 O\n0.500000 0.000000 0.149174 O\n0.000000 0.000000 0.670461 O\n0.000000 0.000000 0.329539 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ba-O-Sn-Tl",
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"volume_molar": 10.543292509664864,
"formula_full": "Ba2 Tl1 Sn2 O7",
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"formula_anonymous": "AB2C2D7",
"energy": -72.20317647,
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"updated_at": "2021-11-28T01:36:35.587000Z",
"spacegroup": 123
},
{
"id": "mp-1521740",
"created_at": "2022-09-04T14:48:08.670298Z",
"structure_string": "Ba1 Ti4 Sn1 O12\n1.0\n5.557055 0.000000 0.000000\n0.000000 5.557055 0.000000\n0.000000 0.000000 7.753710\nBa Ti Sn O\n1 4 1 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.746814 Ti\n0.000000 0.500000 0.253186 Ti\n0.500000 0.000000 0.746814 Ti\n0.500000 0.000000 0.253186 Ti\n0.000000 0.000000 0.500000 Sn\n0.243453 0.243453 0.736215 O\n0.243453 0.243453 0.263785 O\n0.756547 0.756547 0.736215 O\n0.756547 0.756547 0.263785 O\n0.756547 0.243453 0.736215 O\n0.756547 0.243453 0.263785 O\n0.243453 0.756547 0.736215 O\n0.243453 0.756547 0.263785 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
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"elements": [
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"volume": 239.44123510755668,
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"formula_full": "Ba1 Ti4 Sn1 O12",
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"energy": -145.84651236,
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{
"id": "mp-1519256",
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"structure_string": "Ba8 Tb4 Sn4 O24\n1.0\n8.646150 -0.000000 0.000000\n0.000000 8.646150 -0.000000\n0.000000 0.000000 8.646150\nBa Tb Sn O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Sn\n0.750000 0.250000 0.250000 Sn\n0.250000 0.750000 0.250000 Sn\n0.250000 0.250000 0.750000 Sn\n0.237639 0.263031 0.509532 O\n0.237639 0.736969 0.490468 O\n0.762361 0.263031 0.490468 O\n0.762361 0.736969 0.509532 O\n0.263031 0.509532 0.237639 O\n0.736969 0.490468 0.237639 O\n0.263031 0.490468 0.762361 O\n0.736969 0.509532 0.762361 O\n0.509532 0.237639 0.263031 O\n0.490468 0.237639 0.736969 O\n0.490468 0.762361 0.263031 O\n0.509532 0.762361 0.736969 O\n0.262361 0.236969 0.990468 O\n0.262361 0.763031 0.009532 O\n0.737639 0.236969 0.009532 O\n0.737639 0.763031 0.990468 O\n0.236969 0.990468 0.262361 O\n0.763031 0.009532 0.262361 O\n0.236969 0.009532 0.737639 O\n0.763031 0.990468 0.737639 O\n0.990468 0.262361 0.236969 O\n0.009532 0.262361 0.763031 O\n0.009532 0.737639 0.236969 O\n0.990468 0.737639 0.763031 O\n",
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"spacegroup": 201
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{
"id": "mp-1228305",
"created_at": "2022-09-04T14:45:23.199535Z",
"structure_string": "Ba2 Tb1 Sn1 O6\n1.0\n0.000000 4.328078 4.328078\n4.328078 0.000000 4.328078\n4.328078 4.328078 0.000000\nBa Tb Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Sn\n0.259593 0.259593 0.740407 O\n0.740407 0.740407 0.259593 O\n0.259593 0.740407 0.259593 O\n0.740407 0.259593 0.740407 O\n0.740407 0.259593 0.259593 O\n0.259593 0.740407 0.740407 O\n",
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"formula_full": "Ba2 Tb1 Sn1 O6",
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{
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"structure_string": "Ba1 Sr1 Zr1 Sn1 O6\n1.0\n-0.000000 -4.186562 -4.186562\n4.186562 0.000000 -4.186562\n4.186562 -4.186562 -0.000000\nBa Sr Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Sn\n0.751482 0.248518 0.248518 O\n0.248518 0.751482 0.751482 O\n0.751482 0.248518 0.751482 O\n0.248518 0.751482 0.248518 O\n0.751482 0.751482 0.248518 O\n0.248518 0.248518 0.751482 O\n",
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{
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{
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"created_at": "2022-09-04T14:39:21.169957Z",
"structure_string": "Ba4 Sr4 Tb4 Sn4 O24\n1.0\n8.557791 0.000000 0.000000\n0.000000 8.554681 0.000000\n0.000000 0.000000 8.565873\nBa Sr Tb Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.252718 0.250114 0.251248 Tb\n0.747282 0.749886 0.251248 Tb\n0.747282 0.250114 0.748752 Tb\n0.252718 0.749886 0.748752 Tb\n0.746741 0.749648 0.748914 Sn\n0.253259 0.250352 0.748914 Sn\n0.253259 0.749648 0.251086 Sn\n0.746741 0.250352 0.251086 Sn\n0.989080 0.228103 0.271841 O\n0.010920 0.771897 0.271841 O\n0.010920 0.228103 0.728159 O\n0.989080 0.771897 0.728159 O\n0.282017 0.989787 0.218929 O\n0.282017 0.010213 0.781071 O\n0.717983 0.010213 0.218929 O\n0.717983 0.989787 0.781071 O\n0.228175 0.273791 0.989645 O\n0.771825 0.273791 0.010356 O\n0.228175 0.726209 0.010356 O\n0.771825 0.726209 0.989645 O\n0.509328 0.285894 0.215265 O\n0.490672 0.714106 0.215265 O\n0.490672 0.285894 0.784735 O\n0.509328 0.714106 0.784735 O\n0.220393 0.510109 0.286166 O\n0.220393 0.489891 0.713834 O\n0.779607 0.489891 0.286166 O\n0.779607 0.510109 0.713834 O\n0.286807 0.216194 0.510056 O\n0.713193 0.216194 0.489944 O\n0.286807 0.783806 0.489944 O\n0.713193 0.783806 0.510056 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ba-O-Sn-Sr-Tb",
"density": 6.3400583846032195,
"density_atomic": 0.06378563226959401,
"volume": 627.100470383949,
"volume_molar": 9.44121825828588,
"formula_full": "Ba4 Sr4 Tb4 Sn4 O24",
"formula_reduced": "BaSrTbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -283.66311524,
"energy_per_atom": -7.091577881000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.17511524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.999000Z",
"spacegroup": 16
},
{
"id": "mp-1227742",
"created_at": "2022-09-04T14:46:40.814838Z",
"structure_string": "Ba1 Sr1 Sn2 O6\n1.0\n4.146422 0.000000 0.000000\n0.000000 4.146422 0.000000\n0.000000 0.000000 8.294893\nBa Sr Sn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.747206 Sn\n0.000000 0.000000 0.252794 Sn\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.256664 O\n0.000000 0.500000 0.743336 O\n0.500000 0.000000 0.743336 O\n0.500000 0.000000 0.256664 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Sr",
"density": 6.501420437407373,
"density_atomic": 0.07012004910697626,
"volume": 142.61256412903876,
"volume_molar": 8.58832935329598,
"formula_full": "Ba1 Sr1 Sn2 O6",
"formula_reduced": "BaSr(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -67.20190809,
"energy_per_atom": -6.720190809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -63.07990809,
"band_gap": 0.7130999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0165541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.397000Z",
"spacegroup": 123
}
]
}