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{
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{
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"structure_string": "Ta5 Se10\n1.0\n7.802667 0.000000 0.000000\n-2.633451 7.796802 0.000000\n-1.320818 -1.539098 9.548419\nTa Se\n5 10\ndirect\n0.000000 0.000000 0.000000 Ta\n0.035413 0.188511 0.249119 Ta\n0.964587 0.811489 0.750881 Ta\n0.651447 0.137829 0.132368 Ta\n0.348553 0.862171 0.867632 Ta\n0.041413 0.898767 0.245099 Se\n0.958587 0.101233 0.754901 Se\n0.772558 0.673318 0.919138 Se\n0.227442 0.326682 0.080862 Se\n0.405521 0.856655 0.124530 Se\n0.594479 0.143345 0.875470 Se\n0.840622 0.280325 0.392008 Se\n0.159378 0.719675 0.607992 Se\n0.467103 0.644972 0.760932 Se\n0.532897 0.355028 0.239068 Se\n",
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{
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"created_at": "2022-09-04T14:40:56.398708Z",
"structure_string": "Mn4 In4 Br12\n1.0\n4.017343 0.000000 0.000000\n0.000000 9.584921 0.000000\n0.000000 0.000000 15.500293\nMn In Br\n4 4 12\ndirect\n0.250000 0.162688 0.554729 Mn\n0.750000 0.837312 0.445271 Mn\n0.250000 0.662688 0.945271 Mn\n0.750000 0.337312 0.054729 Mn\n0.250000 0.459274 0.323778 In\n0.750000 0.540726 0.676222 In\n0.250000 0.959274 0.176222 In\n0.750000 0.040726 0.823778 In\n0.750000 0.480080 0.899817 Br\n0.250000 0.519920 0.100183 Br\n0.750000 0.980080 0.600183 Br\n0.250000 0.019920 0.399817 Br\n0.750000 0.825416 0.003597 Br\n0.250000 0.174584 0.996403 Br\n0.750000 0.325416 0.496403 Br\n0.250000 0.674584 0.503597 Br\n0.750000 0.222622 0.207153 Br\n0.250000 0.777378 0.792847 Br\n0.750000 0.722622 0.292847 Br\n0.250000 0.277378 0.707153 Br\n",
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{
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{
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"structure_string": "Zn4 W4 F20\n1.0\n10.513624 0.000000 0.000000\n0.000000 5.348463 0.000000\n0.000000 2.645118 7.621515\nZn W F\n4 4 20\ndirect\n0.986879 0.482174 0.778284 Zn\n0.486879 0.517826 0.721716 Zn\n0.013121 0.517826 0.221716 Zn\n0.513121 0.482174 0.278284 Zn\n0.756626 0.072934 0.621550 W\n0.256626 0.927066 0.878450 W\n0.243374 0.927066 0.378450 W\n0.743374 0.072934 0.121550 W\n0.886144 0.387573 0.596850 F\n0.386144 0.612427 0.903150 F\n0.113856 0.612427 0.403150 F\n0.613856 0.387573 0.096850 F\n0.601941 0.328373 0.511670 F\n0.101941 0.671627 0.988330 F\n0.398059 0.671627 0.488330 F\n0.898059 0.328373 0.011670 F\n0.416842 0.165258 0.778643 F\n0.916842 0.834742 0.721357 F\n0.583158 0.834742 0.221357 F\n0.083158 0.165258 0.278643 F\n0.137256 0.264469 0.831638 F\n0.637256 0.735531 0.668362 F\n0.862744 0.735531 0.168362 F\n0.362744 0.264469 0.331638 F\n0.688301 0.092277 0.864761 F\n0.188301 0.907723 0.635239 F\n0.311699 0.907723 0.135239 F\n0.811699 0.092277 0.364761 F\n",
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{
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{
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"created_at": "2022-09-04T14:40:55.670606Z",
"structure_string": "V2 Te8 O24\n1.0\n-0.084841 2.893921 -4.262466\n6.966877 6.815927 4.825923\n4.701038 -6.434098 -4.354271\nV Te O\n2 8 24\ndirect\n0.015900 0.966487 0.671679 V\n0.016150 0.466580 0.171921 V\n0.975168 0.461185 0.494254 Te\n0.975149 0.961198 0.994135 Te\n0.516205 0.992354 0.489102 Te\n0.516159 0.492378 0.989176 Te\n0.957958 0.776468 0.254973 Te\n0.957940 0.276456 0.755090 Te\n0.508016 0.189120 0.233586 Te\n0.508045 0.689140 0.733580 Te\n0.318146 0.576588 0.175568 O\n0.318061 0.076556 0.675474 O\n0.124459 0.857559 0.122649 O\n0.124442 0.357597 0.622860 O\n0.293813 0.066475 0.054550 O\n0.293825 0.566484 0.554602 O\n0.203081 0.878790 0.452306 O\n0.202891 0.378777 0.952406 O\n0.819203 0.088542 0.178159 O\n0.819224 0.588528 0.678197 O\n0.378658 0.108179 0.384395 O\n0.378671 0.608190 0.884416 O\n0.706908 0.375080 0.077705 O\n0.706773 0.875024 0.577619 O\n0.132001 0.362180 0.286360 O\n0.131790 0.862123 0.786141 O\n0.827855 0.598164 0.063939 O\n0.828049 0.098001 0.563632 O\n0.689602 0.339620 0.442698 O\n0.689630 0.839592 0.942685 O\n0.880361 0.566827 0.361488 O\n0.880294 0.066826 0.861383 O\n0.652792 0.885428 0.286246 O\n0.652775 0.385405 0.786330 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"V",
"Te",
"O"
],
"chemical_system": "O-Te-V",
"density": 5.201724282130087,
"density_atomic": 0.07069023263017321,
"volume": 480.97168073949075,
"volume_molar": 8.519056361726452,
"formula_full": "V2 Te8 O24",
"formula_reduced": "V(TeO3)4",
"formula_anonymous": "AB4C12",
"energy": -214.3756273,
"energy_per_atom": -6.305165508823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.4876273,
"band_gap": 1.0232,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.010000Z",
"spacegroup": 1
},
{
"id": "mp-1222184",
"created_at": "2022-09-04T14:40:58.264026Z",
"structure_string": "Mg2 Al12 Fe2 Si4 B4 O36\n1.0\n5.829509 0.000000 0.000000\n0.000000 10.443973 0.000000\n0.000000 0.000000 11.167540\nMg Al Fe Si B O\n2 12 2 4 4 36\ndirect\n0.000000 0.157193 0.719252 Mg\n0.000000 0.842807 0.219252 Mg\n0.749949 0.250065 0.500914 Al\n0.250051 0.749935 0.000914 Al\n0.250051 0.250065 0.500914 Al\n0.749949 0.749935 0.000914 Al\n0.750020 0.749944 0.499251 Al\n0.249980 0.250056 0.999251 Al\n0.249980 0.749944 0.499251 Al\n0.750020 0.250056 0.999251 Al\n0.000000 0.023272 0.947986 Al\n0.000000 0.976728 0.447986 Al\n0.500000 0.476351 0.052217 Al\n0.500000 0.523649 0.552217 Al\n0.500000 0.343093 0.281635 Fe\n0.500000 0.656907 0.781635 Fe\n0.000000 0.816637 0.763172 Si\n0.000000 0.183363 0.263172 Si\n0.500000 0.685536 0.235748 Si\n0.500000 0.314464 0.735748 Si\n0.500000 0.998942 0.500157 B\n0.500000 0.001058 0.000157 B\n0.000000 0.500980 0.499814 B\n0.000000 0.499020 0.999814 B\n0.000000 0.131607 0.522145 O\n0.000000 0.868393 0.022145 O\n0.500000 0.367678 0.480484 O\n0.500000 0.632322 0.980484 O\n0.728196 0.255754 0.670871 O\n0.271804 0.744246 0.170871 O\n0.224956 0.242684 0.330530 O\n0.775044 0.757316 0.830530 O\n0.775044 0.242684 0.330530 O\n0.224956 0.757316 0.830530 O\n0.271804 0.255754 0.670871 O\n0.728196 0.744246 0.170871 O\n0.500000 0.703202 0.596364 O\n0.500000 0.296798 0.096364 O\n0.000000 0.797500 0.400724 O\n0.000000 0.202500 0.900724 O\n0.000000 0.776315 0.620670 O\n0.000000 0.223685 0.120670 O\n0.500000 0.723955 0.378844 O\n0.500000 0.276045 0.878844 O\n0.704378 0.069086 0.000958 O\n0.295622 0.930914 0.500958 O\n0.204060 0.430807 0.999101 O\n0.795940 0.569193 0.499101 O\n0.795940 0.430807 0.999101 O\n0.204060 0.569193 0.499101 O\n0.295622 0.069086 0.000958 O\n0.704378 0.930914 0.500958 O\n0.500000 0.128514 0.496086 O\n0.500000 0.871486 0.996086 O\n0.000000 0.371488 0.503636 O\n0.000000 0.628512 0.003636 O\n0.000000 0.974749 0.788899 O\n0.000000 0.025251 0.288899 O\n0.500000 0.528020 0.208918 O\n0.500000 0.471980 0.708918 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Al",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Fe-Mg-O-Si",
"density": 2.968929383796746,
"density_atomic": 0.08824620060617869,
"volume": 679.9159577165865,
"volume_molar": 6.824249337232487,
"formula_full": "Mg2 Al12 Fe2 Si4 B4 O36",
"formula_reduced": "MgAl6FeSi2(BO9)2",
"formula_anonymous": "ABC2D2E6F18",
"energy": -483.4455124000001,
"energy_per_atom": -8.057425206666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.2015124,
"band_gap": 3.727300000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.438000Z",
"spacegroup": 26
}
]
}