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{
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"results": [
{
"id": "mp-1217146",
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"structure_string": "Ti2 V1 Se4\n1.0\n1.754088 6.766764 0.000000\n-1.754088 6.766764 0.000000\n0.000000 2.919778 5.693089\nTi V Se\n2 1 4\ndirect\n0.000102 0.000102 0.999185 Ti\n0.252730 0.252730 0.699425 Ti\n0.747301 0.747301 0.300434 V\n0.111309 0.111309 0.547141 Se\n0.890051 0.890051 0.446280 Se\n0.362298 0.362298 0.974665 Se\n0.636209 0.636209 0.032871 Se\n",
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{
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"structure_string": "Ti2 V1 Se4\n1.0\n0.000000 3.536649 0.000000\n0.019845 0.000000 6.419975\n6.033211 -1.768325 -3.103892\nTi V Se\n2 1 4\ndirect\n0.254031 0.293645 0.508061 Ti\n0.745969 0.706355 0.491939 Ti\n0.000000 0.000000 0.000000 V\n0.110493 0.444503 0.220987 Se\n0.889507 0.555497 0.779013 Se\n0.367334 0.030795 0.734669 Se\n0.632666 0.969205 0.265331 Se\n",
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},
{
"id": "mp-1216764",
"created_at": "2022-09-04T14:48:12.192445Z",
"structure_string": "Ti1 V1 Se4\n1.0\n3.467788 0.000000 0.000000\n0.000000 5.998208 0.000000\n0.000000 0.024466 6.434845\nTi V Se\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 V\n0.000000 0.662501 0.758674 Se\n0.500000 0.170553 0.754910 Se\n0.500000 0.829447 0.245090 Se\n0.000000 0.337499 0.241326 Se\n",
"nsites": 6,
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],
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"density": 5.1441905198687365,
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"volume": 133.84808173369504,
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"formula_full": "Ti1 V1 Se4",
"formula_reduced": "TiVSe4",
"formula_anonymous": "ABC4",
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"spacegroup": 10
},
{
"id": "mp-1192621",
"created_at": "2022-09-04T14:47:19.665861Z",
"structure_string": "U8 Ti1 Se17\n1.0\n4.416553 6.945712 0.000000\n-4.416553 6.945712 0.000000\n0.000000 2.107658 10.641099\nU Ti Se\n8 1 17\ndirect\n0.181054 0.699513 0.701575 U\n0.699513 0.181054 0.701575 U\n0.818946 0.300487 0.298425 U\n0.300487 0.818946 0.298425 U\n0.203005 0.203005 0.539777 U\n0.796995 0.796995 0.460223 U\n0.681363 0.681363 0.986654 U\n0.318637 0.318637 0.013346 U\n0.000000 0.000000 0.000000 Ti\n0.820493 0.433319 0.536292 Se\n0.433319 0.820493 0.536292 Se\n0.179507 0.566681 0.463708 Se\n0.566681 0.179507 0.463708 Se\n0.059543 0.675212 0.973060 Se\n0.675212 0.059543 0.973060 Se\n0.940457 0.324788 0.026940 Se\n0.324788 0.940457 0.026940 Se\n0.062315 0.062315 0.770298 Se\n0.937685 0.937685 0.229702 Se\n0.212951 0.212951 0.274602 Se\n0.787049 0.787049 0.725398 Se\n0.301936 0.301936 0.752969 Se\n0.698064 0.698064 0.247031 Se\n0.521303 0.521303 0.831311 Se\n0.478697 0.478697 0.168689 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Se-Ti-U",
"density": 8.379365592610272,
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"updated_at": "2021-11-28T01:38:05.924000Z",
"spacegroup": 12
},
{
"id": "mp-540940",
"created_at": "2022-09-04T14:44:30.080303Z",
"structure_string": "Ti4 Tl16 Se16\n1.0\n8.693244 0.000000 0.000000\n0.000000 8.781257 0.000000\n0.000000 4.189910 15.765157\nTi Tl Se\n4 16 16\ndirect\n0.888478 0.208637 0.622839 Ti\n0.388478 0.791363 0.877161 Ti\n0.111522 0.791363 0.377161 Ti\n0.611522 0.208637 0.122839 Ti\n0.719275 0.612093 0.361662 Tl\n0.219275 0.387907 0.138338 Tl\n0.280725 0.387907 0.638338 Tl\n0.780725 0.612093 0.861662 Tl\n0.898681 0.180564 0.376864 Tl\n0.398681 0.819436 0.123136 Tl\n0.101319 0.819436 0.623136 Tl\n0.601319 0.180564 0.876864 Tl\n0.317254 0.411027 0.390211 Tl\n0.817254 0.588973 0.109789 Tl\n0.682746 0.588973 0.609789 Tl\n0.182746 0.411027 0.890211 Tl\n0.493828 0.029762 0.366857 Tl\n0.993828 0.970238 0.133143 Tl\n0.506172 0.970238 0.633143 Tl\n0.006172 0.029762 0.866857 Tl\n0.110955 0.182130 0.538190 Se\n0.610955 0.817870 0.961810 Se\n0.889045 0.817870 0.461810 Se\n0.389045 0.182130 0.038190 Se\n0.668002 0.297380 0.535558 Se\n0.168002 0.702620 0.964442 Se\n0.331998 0.702620 0.464442 Se\n0.831998 0.297380 0.035558 Se\n0.946986 0.389114 0.707062 Se\n0.446986 0.610886 0.792938 Se\n0.053014 0.610886 0.292938 Se\n0.553014 0.389114 0.207062 Se\n0.831267 0.951102 0.713482 Se\n0.331267 0.048898 0.786518 Se\n0.168733 0.048898 0.286518 Se\n0.668733 0.951102 0.213482 Se\n",
"nsites": 36,
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"elements": [
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"Tl",
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],
"chemical_system": "Se-Ti-Tl",
"density": 6.519442358852319,
"density_atomic": 0.029913390703901352,
"volume": 1203.474402362044,
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"formula_full": "Ti4 Tl16 Se16",
"formula_reduced": "Ti(TlSe)4",
"formula_anonymous": "AB4C4",
"energy": -157.18974978,
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"updated_at": "2021-11-28T01:36:40.413000Z",
"spacegroup": 14
},
{
"id": "mp-8244",
"created_at": "2022-09-04T14:42:42.156073Z",
"structure_string": "Ti5 Tl1 Se8\n1.0\n1.786979 9.451264 0.000000\n-1.786979 9.451264 0.000000\n0.000000 2.320354 8.948967\nTi Tl Se\n5 1 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.152387 0.152387 0.501579 Ti\n0.209071 0.209071 0.151110 Ti\n0.790929 0.790929 0.848890 Ti\n0.847613 0.847613 0.498421 Ti\n0.000000 0.000000 0.000000 Tl\n0.926712 0.926712 0.677945 Se\n0.339356 0.339356 0.998659 Se\n0.660644 0.660644 0.001341 Se\n0.742316 0.742316 0.338265 Se\n0.257684 0.257684 0.661735 Se\n0.414302 0.414302 0.319149 Se\n0.585698 0.585698 0.680851 Se\n0.073288 0.073288 0.322055 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Se-Ti-Tl",
"density": 5.907533561317377,
"density_atomic": 0.04631437312869131,
"volume": 302.2819711086003,
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"formula_full": "Ti5 Tl1 Se8",
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"formula_anonymous": "AB5C8",
"energy": -89.07935458,
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"spacegroup": 12
},
{
"id": "mp-620032",
"created_at": "2022-09-04T14:41:33.935881Z",
"structure_string": "Ti24 Se12\n1.0\n3.449071 0.000000 0.000000\n0.000000 11.740827 0.000000\n0.000000 0.000000 14.533398\nTi Se\n24 12\ndirect\n0.500000 0.354194 0.520357 Ti\n0.000000 0.885855 0.425806 Ti\n0.500000 0.915276 0.576212 Ti\n0.500000 0.970642 0.107895 Ti\n0.500000 0.614145 0.925806 Ti\n0.500000 0.645806 0.479643 Ti\n0.000000 0.470642 0.392105 Ti\n0.500000 0.385855 0.074194 Ti\n0.000000 0.188551 0.795011 Ti\n0.000000 0.090551 0.259916 Ti\n0.000000 0.811449 0.204989 Ti\n0.500000 0.084724 0.423788 Ti\n0.000000 0.854194 0.979643 Ti\n0.000000 0.529358 0.607895 Ti\n0.500000 0.029358 0.892105 Ti\n0.000000 0.415276 0.923788 Ti\n0.500000 0.590551 0.240084 Ti\n0.000000 0.584724 0.076212 Ti\n0.000000 0.114145 0.574194 Ti\n0.000000 0.145806 0.020357 Ti\n0.500000 0.311449 0.295011 Ti\n0.500000 0.409449 0.759916 Ti\n0.000000 0.909449 0.740084 Ti\n0.500000 0.688551 0.704989 Ti\n0.000000 0.312794 0.650066 Se\n0.500000 0.187206 0.150066 Se\n0.000000 0.568010 0.793477 Se\n0.500000 0.931990 0.293477 Se\n0.500000 0.744282 0.086094 Se\n0.000000 0.687206 0.349934 Se\n0.000000 0.431990 0.206523 Se\n0.000000 0.244282 0.413906 Se\n0.500000 0.068010 0.706523 Se\n0.500000 0.812794 0.849934 Se\n0.000000 0.755718 0.586094 Se\n0.500000 0.255718 0.913906 Se\n",
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"formula_full": "Ti24 Se12",
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"spacegroup": 58
},
{
"id": "mp-679962",
"created_at": "2022-09-04T14:41:34.144930Z",
"structure_string": "Ti32 Se12\n1.0\n1.720325 12.770973 0.000000\n-1.720325 12.770973 0.000000\n0.000000 10.526837 16.700308\nTi Se\n32 12\ndirect\n0.925525 0.925525 0.567112 Ti\n0.298106 0.298106 0.464257 Ti\n0.831521 0.831521 0.340955 Ti\n0.209611 0.209611 0.869979 Ti\n0.701894 0.701894 0.535743 Ti\n0.261700 0.261700 0.043587 Ti\n0.934702 0.934702 0.054338 Ti\n0.489808 0.489808 0.916793 Ti\n0.775545 0.775545 0.603949 Ti\n0.095393 0.095393 0.586701 Ti\n0.487976 0.487976 0.425208 Ti\n0.168479 0.168479 0.659045 Ti\n0.074475 0.074475 0.432888 Ti\n0.738300 0.738300 0.956413 Ti\n0.512024 0.512024 0.574792 Ti\n0.650705 0.650705 0.803754 Ti\n0.349295 0.349295 0.196246 Ti\n0.666362 0.666362 0.153196 Ti\n0.562035 0.562035 0.712908 Ti\n0.790389 0.790389 0.130021 Ti\n0.333638 0.333638 0.846804 Ti\n0.510192 0.510192 0.083207 Ti\n0.872284 0.872284 0.933200 Ti\n0.437964 0.437964 0.287092 Ti\n0.046019 0.046019 0.282674 Ti\n0.127716 0.127716 0.066800 Ti\n0.802531 0.802531 0.754330 Ti\n0.197469 0.197469 0.245670 Ti\n0.953981 0.953981 0.717326 Ti\n0.904607 0.904607 0.413299 Ti\n0.065298 0.065298 0.945662 Ti\n0.224455 0.224455 0.396051 Ti\n0.757982 0.757982 0.280751 Se\n0.392515 0.392515 0.683929 Se\n0.367460 0.367460 0.530585 Se\n0.630437 0.630437 0.964393 Se\n0.070201 0.070201 0.808637 Se\n0.369563 0.369563 0.035607 Se\n0.445367 0.445367 0.824004 Se\n0.607485 0.607485 0.316071 Se\n0.554633 0.554633 0.175996 Se\n0.929799 0.929799 0.191363 Se\n0.242018 0.242018 0.719249 Se\n0.632540 0.632540 0.469415 Se\n",
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"formula_full": "Ti32 Se12",
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"formula_anonymous": "A3B8",
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},
{
"id": "mp-571651",
"created_at": "2022-09-04T14:47:18.290481Z",
"structure_string": "Ti4 Se4\n1.0\n3.480932 0.000000 0.000000\n0.000000 6.259413 0.000000\n0.000000 0.000000 6.495951\nTi Se\n4 4\ndirect\n0.250000 0.693881 0.506633 Ti\n0.250000 0.806119 0.006633 Ti\n0.750000 0.306119 0.493367 Ti\n0.750000 0.193881 0.993367 Ti\n0.750000 0.920410 0.283549 Se\n0.250000 0.079590 0.716451 Se\n0.250000 0.420410 0.216451 Se\n0.750000 0.579590 0.783549 Se\n",
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"formula_full": "Ti4 Se4",
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},
{
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"updated_at": "2021-11-28T01:37:56.209000Z",
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},
{
"id": "mp-1208273",
"created_at": "2022-09-04T14:46:17.876899Z",
"structure_string": "Ti8 Se12\n1.0\n3.126780 -5.415743 0.000000\n3.126780 5.415743 0.000000\n0.000000 0.000000 12.101918\nTi Se\n8 12\ndirect\n0.666667 0.333333 0.504925 Ti\n0.333333 0.666667 0.495075 Ti\n0.666667 0.333333 0.995075 Ti\n0.333333 0.666667 0.004925 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.667214 0.994551 0.628200 Se\n0.332786 0.005449 0.371800 Se\n0.005449 0.672663 0.628200 Se\n0.667214 0.672663 0.871800 Se\n0.994551 0.327337 0.371800 Se\n0.332786 0.327337 0.128200 Se\n0.327337 0.332786 0.628200 Se\n0.005449 0.332786 0.871800 Se\n0.672663 0.667214 0.371800 Se\n0.994551 0.667214 0.128200 Se\n0.327337 0.994551 0.871800 Se\n0.672663 0.005449 0.128200 Se\n",
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"density": 5.390264044931667,
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"formula_full": "Ti8 Se12",
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"spacegroup": 163
},
{
"id": "mp-11765",
"created_at": "2022-09-04T14:42:13.174729Z",
"structure_string": "Ti5 Se4\n1.0\n-4.867081 4.867081 1.746196\n4.867081 -4.867081 1.746196\n4.867081 4.867081 -1.746196\nTi Se\n5 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.372493 0.306649 0.679142 Ti\n0.306649 0.627507 0.934156 Ti\n0.693351 0.372493 0.065844 Ti\n0.627507 0.693351 0.320858 Ti\n0.272115 0.057917 0.330032 Se\n0.057917 0.727885 0.785803 Se\n0.942083 0.272115 0.214197 Se\n0.727885 0.942083 0.669968 Se\n",
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"formula_full": "Ti5 Se4",
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"updated_at": "2021-11-28T01:35:49.501000Z",
"spacegroup": 87
}
]
}