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{
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{
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{
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{
"id": "mp-1215566",
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"structure_string": "Zn5 Se4 S1\n1.0\n16.486613 -2.017154 0.000000\n16.486613 2.017154 0.000000\n16.239812 0.000000 3.485085\nZn Se S\n5 4 1\ndirect\n0.997959 0.997959 0.997959 Zn\n0.602010 0.602010 0.602010 Zn\n0.200554 0.200554 0.200554 Zn\n0.799981 0.799981 0.799981 Zn\n0.399385 0.399385 0.399385 Zn\n0.551304 0.551304 0.551304 Se\n0.150265 0.150265 0.150265 Se\n0.749790 0.749790 0.749790 Se\n0.348930 0.348930 0.348930 Se\n0.949822 0.949822 0.949822 S\n",
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{
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"structure_string": "Te2 Mo4 S6\n1.0\n1.637368 -2.836004 0.000000\n1.637368 2.836004 0.000000\n0.000000 0.000000 37.214717\nTe Mo S\n2 4 6\ndirect\n0.333333 0.666667 0.417838 Te\n0.333333 0.666667 0.521482 Te\n0.000000 0.000000 0.093926 Mo\n0.000000 0.000000 0.469647 Mo\n0.333333 0.666667 0.281754 Mo\n0.333333 0.666667 0.657589 Mo\n0.000000 0.000000 0.323056 S\n0.000000 0.000000 0.698921 S\n0.333333 0.666667 0.052567 S\n0.333333 0.666667 0.135270 S\n0.000000 0.000000 0.240445 S\n0.000000 0.000000 0.616255 S\n",
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{
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"structure_string": "Zn2 Bi2\n1.0\n2.353272 -4.075987 0.000000\n2.353272 4.075987 0.000000\n0.000000 0.000000 6.355445\nZn Bi\n2 2\ndirect\n0.333333 0.666667 0.537404 Zn\n0.666667 0.333333 0.037404 Zn\n0.333333 0.666667 0.080596 Bi\n0.666667 0.333333 0.580596 Bi\n",
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{
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"created_at": "2022-09-04T14:48:27.697647Z",
"structure_string": "Ba1 Y1 Cu2 O5\n1.0\n3.884571 0.000000 0.000000\n0.000000 3.884571 0.000000\n0.000000 0.000000 7.597131\nBa Y Cu O\n1 1 2 5\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.231637 Cu\n0.000000 0.000000 0.768363 Cu\n0.500000 0.000000 0.184937 O\n0.000000 0.500000 0.184937 O\n0.500000 0.000000 0.815063 O\n0.000000 0.500000 0.815063 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-777641",
"created_at": "2022-09-04T14:48:27.696650Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.007633 0.000000 0.000000\n-0.791223 9.715467 0.000000\n-2.392858 -1.823706 12.935913\nLi Mn Cr O\n24 7 5 36\ndirect\n0.166973 0.000103 0.833221 Li\n0.050373 0.000262 0.612899 Li\n0.999260 0.749541 0.250435 Li\n0.330729 0.750424 0.917737 Li\n0.047677 0.500511 0.113400 Li\n0.381028 0.500165 0.778132 Li\n0.165940 0.500355 0.333944 Li\n0.499343 0.500125 0.000196 Li\n0.288464 0.500231 0.553455 Li\n0.331298 0.250588 0.417638 Li\n0.498321 0.000013 0.500195 Li\n0.279381 0.998399 0.052551 Li\n0.618367 0.998581 0.718089 Li\n0.379767 0.998222 0.279730 Li\n0.721909 0.002180 0.948326 Li\n0.662601 0.750187 0.584148 Li\n0.713734 0.498795 0.444600 Li\n0.831481 0.500425 0.666614 Li\n0.624056 0.503278 0.223091 Li\n0.951118 0.498168 0.886502 Li\n0.668365 0.249110 0.082844 Li\n0.832505 0.999506 0.166731 Li\n0.997492 0.250455 0.750509 Li\n0.955559 0.001424 0.386841 Li\n0.108315 0.248458 0.971512 Mn\n0.223679 0.750252 0.693953 Mn\n0.558148 0.251746 0.862039 Mn\n0.444156 0.749685 0.138976 Mn\n0.553302 0.748479 0.359531 Mn\n0.890433 0.249931 0.527201 Mn\n0.892371 0.751179 0.028925 Mn\n0.103247 0.750549 0.473009 Cr\n0.225748 0.247847 0.192050 Cr\n0.438968 0.249916 0.640411 Cr\n0.772753 0.749787 0.807463 Cr\n0.774254 0.251995 0.307167 Cr\n0.003626 0.863043 0.931543 O\n0.070034 0.636454 0.784493 O\n0.004552 0.363521 0.431106 O\n0.145907 0.360820 0.642089 O\n0.263329 0.363723 0.881525 O\n0.336267 0.863746 0.597521 O\n0.068952 0.135529 0.283464 O\n0.186202 0.137000 0.522272 O\n0.403259 0.136551 0.952011 O\n0.143168 0.861169 0.143471 O\n0.264901 0.863905 0.382103 O\n0.479963 0.861266 0.808869 O\n0.339441 0.139114 0.738393 O\n0.191367 0.638177 0.024122 O\n0.403108 0.636668 0.450707 O\n0.518586 0.636677 0.688657 O\n0.331684 0.638071 0.237412 O\n0.672413 0.638739 0.905002 O\n0.327746 0.360644 0.094927 O\n0.669405 0.363397 0.764637 O\n0.482814 0.362208 0.309287 O\n0.598571 0.363477 0.548920 O\n0.809046 0.361400 0.977000 O\n0.665409 0.861410 0.261119 O\n0.516389 0.137301 0.190286 O\n0.736891 0.136361 0.617826 O\n0.857185 0.138746 0.856528 O\n0.596953 0.863253 0.048298 O\n0.810589 0.861378 0.473964 O\n0.931965 0.863859 0.715603 O\n0.670799 0.139072 0.404018 O\n0.736239 0.635896 0.118490 O\n0.850496 0.636813 0.355170 O\n0.004527 0.639281 0.570577 O\n0.931766 0.363956 0.216097 O\n0.995337 0.136500 0.068431 O\n",
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{
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{
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"structure_string": "K4 Nb6 Se12\n1.0\n3.084403 -5.341885 0.000000\n3.084403 5.341885 0.000000\n0.000000 0.000000 16.716597\nK Nb Se\n4 6 12\ndirect\n0.000050 0.666745 0.500000 K\n0.666745 0.000050 0.500000 K\n0.666606 0.333291 0.000000 K\n0.333291 0.666606 0.000000 K\n0.667297 0.333340 0.250003 Nb\n0.999406 0.999406 0.250326 Nb\n0.333340 0.667297 0.250003 Nb\n0.667297 0.333340 0.749997 Nb\n0.999406 0.999406 0.749674 Nb\n0.333340 0.667297 0.749997 Nb\n0.000246 0.330901 0.151732 Se\n0.330901 0.000246 0.151732 Se\n0.668792 0.668792 0.151727 Se\n0.000246 0.330901 0.848268 Se\n0.330901 0.000246 0.848268 Se\n0.668792 0.668792 0.848273 Se\n0.002259 0.333643 0.348426 Se\n0.333643 0.002259 0.348426 Se\n0.664000 0.664000 0.348421 Se\n0.002259 0.333643 0.651574 Se\n0.333643 0.002259 0.651574 Se\n0.664000 0.664000 0.651579 Se\n",
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"Se"
],
"chemical_system": "K-Nb-Se",
"density": 5.0080320619119805,
"density_atomic": 0.039937342361333734,
"volume": 550.8628942044929,
"volume_molar": 15.078972219820203,
"formula_full": "K4 Nb6 Se12",
"formula_reduced": "K2(NbSe2)3",
"formula_anonymous": "A2B3C6",
"energy": -135.26695869,
"energy_per_atom": -6.148498122272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.60295869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.453000Z",
"spacegroup": 38
},
{
"id": "mp-1181127",
"created_at": "2022-09-04T14:48:27.684910Z",
"structure_string": "Li2 Ga3 Te6 H12 O24\n1.0\n9.081353 -4.694651 0.000000\n9.081353 4.694651 0.000000\n6.654429 0.000000 7.760753\nLi Ga Te H O\n2 3 6 12 24\ndirect\n0.304236 0.304236 0.304236 Li\n0.695764 0.695764 0.695764 Li\n0.192838 0.192838 0.192838 Ga\n0.807162 0.807162 0.807162 Ga\n0.000000 0.000000 0.000000 Ga\n0.078133 0.608145 0.019048 Te\n0.608145 0.019048 0.078133 Te\n0.019048 0.078133 0.608145 Te\n0.921867 0.391855 0.980952 Te\n0.391855 0.980952 0.921867 Te\n0.980952 0.921867 0.391855 Te\n0.158793 0.439432 0.514858 H\n0.439432 0.514858 0.158793 H\n0.514858 0.158793 0.439432 H\n0.841207 0.560568 0.485142 H\n0.560568 0.485142 0.841207 H\n0.485142 0.841207 0.560568 H\n0.125877 0.274391 0.666772 H\n0.274391 0.666772 0.125877 H\n0.666772 0.125877 0.274391 H\n0.874123 0.725609 0.333228 H\n0.725609 0.333228 0.874123 H\n0.333228 0.874123 0.725609 H\n0.074838 0.415214 0.229522 O\n0.415214 0.229522 0.074838 O\n0.229522 0.074838 0.415214 O\n0.925162 0.584786 0.770478 O\n0.584786 0.770478 0.925162 O\n0.770478 0.925162 0.584786 O\n0.861138 0.664371 0.023423 O\n0.664371 0.023423 0.861138 O\n0.023423 0.861138 0.664371 O\n0.138862 0.335629 0.976577 O\n0.335629 0.976577 0.138862 O\n0.976577 0.138862 0.335629 O\n0.983822 0.769589 0.117848 O\n0.769589 0.117848 0.983822 O\n0.117848 0.983822 0.769589 O\n0.016178 0.230411 0.882152 O\n0.230411 0.882152 0.016178 O\n0.882152 0.016178 0.230411 O\n0.185249 0.321550 0.539248 O\n0.321550 0.539248 0.185249 O\n0.539248 0.185249 0.321550 O\n0.814751 0.678450 0.460752 O\n0.678450 0.460752 0.814751 O\n0.460752 0.814751 0.678450 O\n",
"nsites": 47,
"nelements": 5,
"elements": [
"Li",
"Ga",
"Te",
"H",
"O"
],
"chemical_system": "Ga-H-Li-O-Te",
"density": 3.4747779859796823,
"density_atomic": 0.07102481824726016,
"volume": 661.7405177494145,
"volume_molar": 8.478924562728198,
"formula_full": "Li2 Ga3 Te6 H12 O24",
"formula_reduced": "Li2Ga3Te6(HO2)12",
"formula_anonymous": "A2B3C6D12E24",
"energy": -264.05391029,
"energy_per_atom": -5.618168304042553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.56591029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9288349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.752000Z",
"spacegroup": 148
}
]
}