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{
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{
"id": "mp-1221437",
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"structure_string": "Na1 Nb6 Te8\n1.0\n5.373513 -9.307197 0.000000\n5.373513 9.307197 0.000000\n0.000000 0.000000 3.706173\nNa Nb Te\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.510603 0.898685 0.250936 Nb\n0.388082 0.489397 0.250936 Nb\n0.101315 0.611918 0.250936 Nb\n0.489397 0.101315 0.749064 Nb\n0.611918 0.510603 0.749064 Nb\n0.898685 0.388082 0.749064 Nb\n0.667255 0.728717 0.248196 Te\n0.061462 0.332745 0.248196 Te\n0.271283 0.938538 0.248196 Te\n0.332745 0.271283 0.751804 Te\n0.938538 0.667255 0.751804 Te\n0.728717 0.061462 0.751804 Te\n0.666667 0.333333 0.249673 Te\n0.333333 0.666667 0.750327 Te\n",
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{
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"structure_string": "Rb1 Mg14 Sn1\n1.0\n6.542465 -0.073010 0.000000\n-3.334461 5.775455 0.000000\n0.000000 0.000000 10.648900\nRb Mg Sn\n1 14 1\ndirect\n0.168767 0.834383 0.125000 Rb\n0.164769 0.332384 0.625000 Mg\n0.168408 0.834204 0.625000 Mg\n0.665296 0.338371 0.125000 Mg\n0.669179 0.331711 0.625000 Mg\n0.665296 0.826924 0.125000 Mg\n0.669179 0.837468 0.625000 Mg\n0.335137 0.176517 0.388151 Mg\n0.335137 0.176517 0.861849 Mg\n0.335137 0.658621 0.388151 Mg\n0.335137 0.658621 0.861849 Mg\n0.832222 0.166111 0.371379 Mg\n0.832222 0.166111 0.878621 Mg\n0.820872 0.660436 0.391273 Mg\n0.820872 0.660436 0.858727 Mg\n0.182371 0.341185 0.125000 Sn\n",
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{
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"structure_string": "Li2 Fe4 C8 O24\n1.0\n-1.993804 -2.134546 -4.606720\n-7.532970 6.472822 -0.860578\n7.571351 4.847917 -4.439178\nLi Fe C O\n2 4 8 24\ndirect\n0.407696 0.357589 0.178442 Li\n0.913391 0.854618 0.679506 Li\n0.359214 0.010545 0.507522 Fe\n0.601850 0.485754 0.487318 Fe\n0.843738 0.511911 0.005839 Fe\n0.105223 0.987725 0.989778 Fe\n0.950012 0.704170 0.918071 C\n0.456745 0.203818 0.419562 C\n0.711374 0.417924 0.704789 C\n0.217420 0.914393 0.206640 C\n0.712994 0.576642 0.293414 C\n0.213954 0.075640 0.791844 C\n0.912020 0.284597 0.075244 C\n0.416532 0.781214 0.573121 C\n0.005589 0.808689 0.870154 O\n0.505053 0.307918 0.368884 O\n0.723829 0.675410 0.915627 O\n0.232472 0.170089 0.413466 O\n0.490187 0.410392 0.645560 O\n0.994340 0.909604 0.152309 O\n0.865991 0.457179 0.632113 O\n0.370089 0.952101 0.130307 O\n0.770965 0.389049 0.821046 O\n0.288475 0.885524 0.321695 O\n0.116471 0.623895 0.968384 O\n0.625625 0.127571 0.473851 O\n0.774028 0.620911 0.192258 O\n0.291212 0.118613 0.693967 O\n0.693747 0.348289 0.071953 O\n0.202054 0.849563 0.573622 O\n0.866511 0.552717 0.393309 O\n0.363160 0.052634 0.896045 O\n0.486152 0.550121 0.305339 O\n0.987537 0.049371 0.798992 O\n0.093646 0.357604 0.063633 O\n0.602787 0.849091 0.558426 O\n0.946386 0.160098 0.089564 O\n0.437057 0.657093 0.588979 O\n",
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{
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"created_at": "2022-09-04T14:39:13.747230Z",
"structure_string": "Th2 Al2\n1.0\n2.231501 -5.726689 0.000000\n2.231501 5.726689 0.000000\n0.000000 0.000000 4.184372\nTh Al\n2 2\ndirect\n0.855542 0.144458 0.750000 Th\n0.144458 0.855542 0.250000 Th\n0.570766 0.429234 0.750000 Al\n0.429234 0.570766 0.250000 Al\n",
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{
"id": "mp-1219439",
"created_at": "2022-09-04T14:39:07.147862Z",
"structure_string": "Sc12 Fe8 Si24\n1.0\n5.070517 0.000000 0.000000\n2.535258 9.216206 0.000000\n0.000000 0.000000 14.428049\nSc Fe Si\n12 8 24\ndirect\n0.534627 0.930747 0.822778 Sc\n0.465373 0.069253 0.177222 Sc\n0.965373 0.069253 0.322778 Sc\n0.034627 0.930747 0.677222 Sc\n0.789201 0.421598 0.819226 Sc\n0.210799 0.578402 0.180774 Sc\n0.710799 0.578402 0.319226 Sc\n0.289201 0.421598 0.680774 Sc\n0.875228 0.249544 0.590048 Sc\n0.124772 0.750456 0.409952 Sc\n0.624772 0.750456 0.090048 Sc\n0.375228 0.249544 0.909952 Sc\n0.955693 0.088614 0.878541 Fe\n0.044307 0.911386 0.121459 Fe\n0.544307 0.911386 0.378541 Fe\n0.455693 0.088614 0.621459 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641412 0.717177 0.490257 Si\n0.358588 0.282823 0.509743 Si\n0.858588 0.282823 0.990257 Si\n0.141412 0.717177 0.009743 Si\n0.662020 0.175961 0.750000 Si\n0.837980 0.824039 0.250000 Si\n0.337980 0.824039 0.250000 Si\n0.162020 0.175961 0.750000 Si\n0.248854 0.000000 0.500000 Si\n0.748854 0.000000 0.000000 Si\n0.751146 0.000000 0.500000 Si\n0.251146 0.000000 0.000000 Si\n0.726999 0.546001 0.635274 Si\n0.273001 0.453999 0.364726 Si\n0.773001 0.453999 0.135274 Si\n0.226999 0.546001 0.864726 Si\n0.587392 0.825216 0.643847 Si\n0.412608 0.174784 0.356153 Si\n0.912608 0.174784 0.143847 Si\n0.087392 0.825216 0.856153 Si\n0.663405 0.673190 0.913210 Si\n0.336595 0.326810 0.086790 Si\n0.836595 0.326810 0.413210 Si\n0.163405 0.673190 0.586790 Si\n",
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{
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"created_at": "2022-09-04T14:39:07.201553Z",
"structure_string": "Mo1 Pd3\n1.0\n9.166939 -1.397529 0.000000\n9.166939 1.397529 0.000000\n8.953882 0.000000 2.411196\nMo Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.252096 0.252096 0.252096 Pd\n0.500000 0.500000 0.500000 Pd\n0.747904 0.747904 0.747904 Pd\n",
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{
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{
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{
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"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
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{
"id": "mp-1173070",
"created_at": "2022-09-04T14:39:08.135073Z",
"structure_string": "Cu9 Se5\n1.0\n2.929408 6.517447 0.000000\n-2.929408 6.517447 0.000000\n0.000000 6.318347 6.529317\nCu Se\n9 5\ndirect\n0.472141 0.144503 0.291090 Cu\n0.855497 0.527859 0.708910 Cu\n0.265761 0.946431 0.085078 Cu\n0.062393 0.611662 0.325941 Cu\n0.388338 0.937607 0.674059 Cu\n0.640369 0.359631 0.500000 Cu\n0.053569 0.734239 0.914922 Cu\n0.866713 0.399586 0.130727 Cu\n0.600414 0.133287 0.869273 Cu\n0.994256 0.208712 0.593010 Se\n0.414779 0.585221 0.000000 Se\n0.791288 0.005744 0.406990 Se\n0.194365 0.417881 0.788084 Se\n0.582119 0.805635 0.211916 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.438607991231629,
"density_atomic": 0.056152993635222165,
"volume": 249.31885361172357,
"volume_molar": 10.72452307551167,
"formula_full": "Cu9 Se5",
"formula_reduced": "Cu9Se5",
"formula_anonymous": "A5B9",
"energy": -57.1089301,
"energy_per_atom": -4.079209292857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.7489301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.042000Z",
"spacegroup": 5
}
]
}