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{
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{
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"structure_string": "Ta4 Se16 I2\n1.0\n-4.896012 4.896012 6.497967\n4.896012 -4.896012 6.497967\n4.896012 4.896012 -6.497967\nTa Se I\n4 16 2\ndirect\n0.250000 0.750000 0.500000 Ta\n0.750000 0.250000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.340133 0.675670 0.755456 Se\n0.920214 0.584677 0.244544 Se\n0.324330 0.659867 0.244544 Se\n0.584677 0.340133 0.664462 Se\n0.675670 0.920214 0.335538 Se\n0.659867 0.415323 0.335538 Se\n0.195521 0.998451 0.433840 Se\n0.998451 0.564611 0.802930 Se\n0.761681 0.195521 0.197070 Se\n0.435389 0.001549 0.197070 Se\n0.804479 0.238319 0.802930 Se\n0.564611 0.761681 0.566160 Se\n0.001549 0.804479 0.566160 Se\n0.238319 0.435389 0.433840 Se\n0.415323 0.079786 0.755456 Se\n0.079786 0.324330 0.664462 Se\n0.845541 0.845541 0.000000 I\n0.154459 0.154459 0.000000 I\n",
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{
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"structure_string": "Ta4 Se1 S1\n1.0\n3.362882 0.000000 0.000000\n0.000000 3.362882 0.000000\n0.000000 0.000000 9.808843\nTa Se S\n4 1 1\ndirect\n0.500000 0.500000 0.243327 Ta\n0.000000 0.000000 0.744083 Ta\n0.500000 0.500000 0.918255 Ta\n0.000000 0.000000 0.075520 Ta\n0.000000 0.000000 0.372098 Se\n0.500000 0.500000 0.646716 S\n",
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{
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{
"id": "mp-541758",
"created_at": "2022-09-04T14:46:41.739381Z",
"structure_string": "Ta4 Se34 Br24\n1.0\n12.317985 0.000000 0.000000\n-2.409615 13.951843 0.000000\n-1.874623 -5.644274 12.865242\nTa Se Br\n4 34 24\ndirect\n0.689377 0.276414 0.479319 Ta\n0.310623 0.723586 0.520681 Ta\n0.842725 0.720501 0.990752 Ta\n0.157275 0.279499 0.009248 Ta\n0.478832 0.826560 0.980468 Se\n0.521168 0.173440 0.019532 Se\n0.328848 0.904708 0.974901 Se\n0.671152 0.095292 0.025099 Se\n0.340298 0.015449 0.152420 Se\n0.659702 0.984551 0.847580 Se\n0.279511 0.899904 0.227648 Se\n0.720489 0.100096 0.772352 Se\n0.448729 0.838232 0.245183 Se\n0.551271 0.161768 0.754817 Se\n0.388286 0.662842 0.148194 Se\n0.611714 0.337158 0.851806 Se\n0.393719 0.648523 0.962799 Se\n0.606281 0.351477 0.037201 Se\n0.194836 0.630424 0.923481 Se\n0.805164 0.369576 0.076519 Se\n0.161988 0.583590 0.742138 Se\n0.838012 0.416410 0.257862 Se\n0.122410 0.399772 0.671484 Se\n0.877590 0.600228 0.328516 Se\n0.304634 0.368117 0.653946 Se\n0.695366 0.631883 0.346054 Se\n0.247619 0.190823 0.665599 Se\n0.752381 0.809177 0.334401 Se\n0.243921 0.069610 0.504238 Se\n0.756079 0.930390 0.495762 Se\n0.054718 0.031601 0.408393 Se\n0.945282 0.968399 0.591607 Se\n0.086936 0.108670 0.290810 Se\n0.913064 0.891330 0.709190 Se\n0.124977 0.292252 0.389436 Se\n0.875023 0.707748 0.610564 Se\n0.312809 0.331373 0.472656 Se\n0.687191 0.668627 0.527344 Se\n0.848559 0.434076 0.511631 Br\n0.151441 0.565924 0.488369 Br\n0.604235 0.391794 0.623197 Br\n0.395765 0.608206 0.376803 Br\n0.539254 0.117896 0.451308 Br\n0.460746 0.882104 0.548692 Br\n0.770916 0.165514 0.334984 Br\n0.229084 0.834486 0.665016 Br\n0.567875 0.322105 0.352887 Br\n0.432125 0.677895 0.647113 Br\n0.813454 0.242010 0.615144 Br\n0.186546 0.757990 0.384856 Br\n0.795730 0.886952 0.109347 Br\n0.204270 0.113048 0.890653 Br\n0.980290 0.728513 0.142481 Br\n0.019710 0.271487 0.857519 Br\n0.885394 0.551533 0.879072 Br\n0.114606 0.448467 0.120928 Br\n0.693597 0.705846 0.841826 Br\n0.306403 0.294154 0.158174 Br\n0.681965 0.615047 0.043149 Br\n0.318035 0.384953 0.956851 Br\n0.989392 0.826789 0.939595 Br\n0.010608 0.173211 0.060405 Br\n",
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{
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{
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.13825409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6575854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.365000Z",
"spacegroup": 186
},
{
"id": "mp-2783",
"created_at": "2022-09-04T14:40:38.762674Z",
"structure_string": "Ta4 Si2\n1.0\n-3.096404 3.096404 2.544054\n3.096404 -3.096404 2.544054\n3.096404 3.096404 -2.544054\nTa Si\n4 2\ndirect\n0.663309 0.163309 0.826619 Ta\n0.336691 0.836691 0.173381 Ta\n0.836691 0.663309 0.500000 Ta\n0.163309 0.336691 0.500000 Ta\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Si"
],
"chemical_system": "Si-Ta",
"density": 13.2745948473238,
"density_atomic": 0.0614964001579312,
"volume": 97.56668657988396,
"volume_molar": 9.79267200118107,
"formula_full": "Ta4 Si2",
"formula_reduced": "Ta2Si",
"formula_anonymous": "AB2",
"energy": -61.47853008999999,
"energy_per_atom": -10.246421681666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.62053009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.515000Z",
"spacegroup": 140
}
]
}