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{
"id": "mp-1046784",
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"structure_string": "Ba2 Tl2 V4 O12\n1.0\n3.387927 0.000000 0.000000\n-0.001654 3.458363 0.000000\n-1.618437 -1.657005 26.838911\nBa Tl V O\n2 2 4 12\ndirect\n0.825197 0.863575 0.672584 Ba\n0.165640 0.153840 0.327081 Ba\n0.270919 0.288804 0.551647 Tl\n0.721810 0.727042 0.446928 Tl\n0.484247 0.416707 0.915596 V\n0.612541 0.591602 0.208385 V\n0.362517 0.421655 0.791220 V\n0.536117 0.568668 0.085203 V\n0.129114 0.609635 0.246698 O\n0.969499 0.413985 0.885631 O\n0.765091 0.781768 0.539453 O\n0.522797 0.055647 0.059056 O\n0.226172 0.231983 0.456057 O\n0.398629 0.932081 0.814298 O\n0.852039 0.404544 0.752819 O\n0.682840 0.672585 0.363403 O\n0.597978 0.080900 0.185221 O\n0.496887 0.930379 0.941697 O\n0.050726 0.575974 0.115396 O\n0.308760 0.344985 0.635849 O\n",
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{
"id": "mp-1048083",
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"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",
"nsites": 20,
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"elements": [
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"formula_full": "Ba2 Tl2 Sn4 O12",
"formula_reduced": "BaTl(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -117.11571956,
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"updated_at": "2021-11-28T01:38:21.463000Z",
"spacegroup": 139
},
{
"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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"elements": [
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],
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"density_atomic": 0.056455494813179165,
"volume": 301.1221503992816,
"volume_molar": 10.667058680343318,
"formula_full": "Ba2 Tl2 Sn3 O10",
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"updated_at": "2021-11-28T01:36:39.020000Z",
"spacegroup": 1
},
{
"id": "mp-1048032",
"created_at": "2022-09-04T14:39:47.716178Z",
"structure_string": "Ba2 Tl2 Sb4 O12\n1.0\n3.833223 0.000477 -0.352964\n-0.032005 3.833190 -0.352962\n0.212023 0.213865 23.290826\nBa Tl Sb O\n2 2 4 12\ndirect\n0.160247 0.160252 0.320260 Ba\n0.839805 0.839789 0.679808 Ba\n0.724904 0.724915 0.449476 Tl\n0.275128 0.275115 0.550514 Tl\n0.531375 0.531394 0.062431 Sb\n0.399634 0.399624 0.799629 Sb\n0.600391 0.600396 0.200510 Sb\n0.468578 0.468584 0.937530 Sb\n0.380809 0.880742 0.761640 O\n0.541473 0.041450 0.082506 O\n0.230381 0.230366 0.460891 O\n0.958511 0.458449 0.917360 O\n0.769621 0.769615 0.539093 O\n0.119274 0.619238 0.238432 O\n0.619219 0.119277 0.238417 O\n0.318801 0.318788 0.637873 O\n0.880752 0.380797 0.761641 O\n0.041496 0.541551 0.082666 O\n0.458390 0.958445 0.917226 O\n0.681211 0.681211 0.362097 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 6.599747764477538,
"density_atomic": 0.05834270740109563,
"volume": 342.8020551481026,
"volume_molar": 10.322011144595782,
"formula_full": "Ba2 Tl2 Sb4 O12",
"formula_reduced": "BaTl(SbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -119.10668307,
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"updated_at": "2021-11-28T01:34:30.961000Z",
"spacegroup": 139
},
{
"id": "mp-1046128",
"created_at": "2022-09-04T14:43:15.133627Z",
"structure_string": "Ba2 Tl2 Sb3 O10\n1.0\n3.838574 0.000000 0.000000\n-0.000940 3.864020 0.000000\n-1.781573 -1.927772 20.078728\nBa Tl Sb O\n2 2 3 10\ndirect\n0.832583 0.900433 0.703608 Ba\n0.166394 0.208484 0.296898 Ba\n0.276616 0.366750 0.559213 Tl\n0.727899 0.810528 0.441597 Tl\n0.601847 0.642285 0.158307 Sb\n0.394272 0.470866 0.842173 Sb\n0.493389 0.573869 0.000170 Sb\n0.119426 0.661999 0.199253 O\n0.685629 0.721112 0.338432 O\n0.621102 0.161522 0.197610 O\n0.233605 0.182720 0.455497 O\n0.481058 0.057746 0.969797 O\n0.375090 0.951740 0.802293 O\n0.316255 0.373165 0.662338 O\n0.874864 0.450060 0.802067 O\n0.770958 0.725656 0.545264 O\n0.010310 0.590599 0.032428 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 6.73938395779112,
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"formula_full": "Ba2 Tl2 Sb3 O10",
"formula_reduced": "Ba2Tl2Sb3O10",
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"energy": -101.11944633,
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},
{
"id": "mp-1046932",
"created_at": "2022-09-04T14:40:55.691170Z",
"structure_string": "Ba2 Tl2 Ni4 O12\n1.0\n2.598316 2.585127 0.000000\n-2.598316 2.585127 0.000000\n0.000000 2.428243 23.004237\nBa Tl Ni O\n2 2 4 12\ndirect\n0.840908 0.841631 0.812415 Ba\n0.158369 0.159092 0.187585 Ba\n0.278871 0.272530 0.947231 Tl\n0.727470 0.721129 0.052769 Tl\n0.464752 0.454611 0.574069 Ni\n0.610252 0.610256 0.289270 Ni\n0.389744 0.389748 0.710730 Ni\n0.545389 0.535248 0.425931 Ni\n0.621442 0.118162 0.272347 O\n0.464784 0.954964 0.573516 O\n0.762633 0.774083 0.961351 O\n0.045036 0.535216 0.426484 O\n0.225917 0.237367 0.038649 O\n0.881838 0.378558 0.727653 O\n0.386482 0.890615 0.725032 O\n0.683459 0.681420 0.141490 O\n0.109385 0.613518 0.274968 O\n0.964282 0.454671 0.574847 O\n0.545329 0.035718 0.425153 O\n0.318580 0.316541 0.858510 O\n",
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"formula_full": "Ba2 Tl2 Ni4 O12",
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{
"id": "mp-1046591",
"created_at": "2022-09-04T14:40:02.724734Z",
"structure_string": "Ba2 Tl2 Ni3 O10\n1.0\n-3.681270 0.000000 0.000000\n-0.011914 -3.688155 0.000000\n1.581190 1.252064 19.682811\nBa Tl Ni O\n2 2 3 10\ndirect\n0.103624 0.166759 0.280531 Ba\n0.804000 0.825857 0.718725 Ba\n0.680943 0.724404 0.437921 Tl\n0.236645 0.268027 0.561224 Tl\n0.348212 0.365237 0.835747 Ni\n0.548073 0.625602 0.163479 Ni\n0.410917 0.524317 0.999823 Ni\n0.342148 0.859480 0.817354 O\n0.284772 0.306114 0.664093 O\n0.841875 0.360744 0.819229 O\n0.765347 0.762696 0.544507 O\n0.909858 0.524685 0.004166 O\n0.055290 0.632217 0.181502 O\n0.633761 0.687156 0.335048 O\n0.555897 0.131291 0.180439 O\n0.226562 0.231939 0.454559 O\n0.402539 0.022178 0.994706 O\n",
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"formula_full": "Ba2 Tl2 Ni3 O10",
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{
"id": "mp-1047046",
"created_at": "2022-09-04T14:40:31.402347Z",
"structure_string": "Ba2 Tl2 Mo4 O12\n1.0\n1.949565 22.268185 0.000000\n-1.949565 22.268185 0.000000\n0.000000 0.338423 3.895239\nBa Tl Mo O\n2 2 4 12\ndirect\n0.168951 0.168951 0.826221 Ba\n0.841058 0.841058 0.152490 Ba\n0.728096 0.728096 0.250758 Tl\n0.280896 0.280896 0.655346 Tl\n0.534699 0.534699 0.473219 Mo\n0.396661 0.396661 0.599698 Mo\n0.615617 0.615617 0.380726 Mo\n0.463329 0.463329 0.538074 Mo\n0.387296 0.387296 0.108765 O\n0.536421 0.536421 0.971494 O\n0.234576 0.234576 0.827733 O\n0.963482 0.963482 0.537986 O\n0.780896 0.780896 0.315869 O\n0.113987 0.113987 0.382769 O\n0.614464 0.614464 0.882102 O\n0.328887 0.328887 0.677091 O\n0.893191 0.893191 0.601962 O\n0.036615 0.036615 0.471130 O\n0.463208 0.463208 0.038170 O\n0.659968 0.659968 0.337178 O\n",
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"formula_full": "Ba2 Tl2 Mo4 O12",
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"spacegroup": 8
},
{
"id": "mp-1046567",
"created_at": "2022-09-04T14:41:09.609978Z",
"structure_string": "Ba2 Tl2 Mo3 O10\n1.0\n3.928417 0.000000 0.000000\n-0.003722 3.935852 0.000000\n-1.579092 -1.814182 18.610452\nBa Tl Mo O\n2 2 3 10\ndirect\n0.155982 0.199883 0.287942 Ba\n0.827621 0.917356 0.703048 Ba\n0.715181 0.818393 0.427135 Tl\n0.267781 0.333371 0.554692 Tl\n0.372986 0.471533 0.828784 Mo\n0.604264 0.641099 0.162431 Mo\n0.544591 0.578124 0.008666 Mo\n0.876172 0.471894 0.831030 O\n0.336727 0.427079 0.722344 O\n0.374910 0.972421 0.830080 O\n0.761475 0.708901 0.535650 O\n0.540252 0.078018 0.005863 O\n0.609708 0.149062 0.180350 O\n0.667119 0.698987 0.311738 O\n0.106047 0.644728 0.168935 O\n0.216366 0.153146 0.428823 O\n0.041522 0.578591 0.005542 O\n",
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},
{
"id": "mp-1046571",
"created_at": "2022-09-04T14:44:10.816121Z",
"structure_string": "Ba2 Tl2 Fe3 O10\n1.0\n3.687247 0.000000 0.000000\n-0.011071 3.888280 0.000000\n-0.083908 -0.027786 18.270548\nBa Tl Fe O\n2 2 3 10\ndirect\n0.222719 0.203103 0.268678 Ba\n0.776278 0.705813 0.728459 Ba\n0.724812 0.699098 0.434980 Tl\n0.240213 0.195192 0.563977 Tl\n0.296852 0.207471 0.864955 Fe\n0.728705 0.702342 0.133271 Fe\n0.236220 0.708681 0.985169 Fe\n0.296217 0.707738 0.869858 O\n0.267949 0.205364 0.675232 O\n0.792373 0.207127 0.819394 O\n0.722671 0.727685 0.549313 O\n0.735715 0.707712 0.028594 O\n0.227650 0.702018 0.163678 O\n0.712894 0.704284 0.324097 O\n0.724837 0.202390 0.165525 O\n0.210656 0.224564 0.450381 O\n0.233708 0.208123 0.967493 O\n",
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"formula_full": "Ba2 Tl2 Fe3 O10",
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"updated_at": "2021-11-28T01:36:35.332000Z",
"spacegroup": 1
},
{
"id": "mp-1386589",
"created_at": "2022-09-04T14:46:42.607620Z",
"structure_string": "Ba2 Tl2 Cu2 O8\n1.0\n-1.866011 1.866011 15.845365\n1.866011 -1.866011 15.845365\n1.866011 1.866011 -15.845365\nBa Tl Cu O\n2 2 2 8\ndirect\n0.116844 0.116844 0.000000 Ba\n0.883156 0.883156 0.000000 Ba\n0.288003 0.288003 0.000000 Tl\n0.711997 0.711997 0.000000 Tl\n0.543639 0.543639 0.000000 Cu\n0.456361 0.456361 0.000000 Cu\n0.778563 0.778563 0.000000 O\n0.444175 0.944175 0.500000 O\n0.055825 0.555825 0.500000 O\n0.648222 0.648222 0.000000 O\n0.555825 0.055825 0.500000 O\n0.944175 0.444175 0.500000 O\n0.351778 0.351778 0.000000 O\n0.221437 0.221437 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Tl",
"density": 7.061489956942412,
"density_atomic": 0.06343623474948332,
"volume": 220.69405687912507,
"volume_molar": 9.49321911015384,
"formula_full": "Ba2 Tl2 Cu2 O8",
"formula_reduced": "BaTlCuO4",
"formula_anonymous": "ABCD4",
"energy": -77.05873435999999,
"energy_per_atom": -5.50419531142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.56273436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0228707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.697000Z",
"spacegroup": 139
},
{
"id": "mp-1228366",
"created_at": "2022-09-04T14:46:06.929419Z",
"structure_string": "Ba2 Tl2 Cu2 Hg1 O8\n1.0\n-1.956073 1.956073 14.822526\n1.956073 -1.956073 14.822526\n1.956073 1.956073 -14.822526\nBa Tl Cu Hg O\n2 2 2 1 8\ndirect\n0.372767 0.372767 0.000000 Ba\n0.624133 0.624133 0.000000 Ba\n0.213736 0.213736 0.000000 Tl\n0.499467 0.499467 0.000000 Tl\n0.942526 0.942526 0.000000 Cu\n0.055720 0.055720 0.000000 Cu\n0.788171 0.788171 0.000000 Hg\n0.450092 0.950092 0.500000 O\n0.950092 0.450092 0.500000 O\n0.551090 0.051090 0.500000 O\n0.051090 0.551090 0.500000 O\n0.282152 0.282152 0.000000 O\n0.715284 0.715284 0.000000 O\n0.860015 0.860015 0.000000 O\n0.143663 0.143663 0.000000 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Cu-Hg-O-Tl",
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"density_atomic": 0.06612092643791148,
"volume": 226.85707548404088,
"volume_molar": 9.107768273112262,
"formula_full": "Ba2 Tl2 Cu2 Hg1 O8",
"formula_reduced": "Ba2Tl2Cu2HgO8",
"formula_anonymous": "AB2C2D2E8",
"energy": -79.13774346,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.824000Z",
"spacegroup": 107
}
]
}