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{
"id": "mp-761206",
"created_at": "2022-09-04T14:44:29.624576Z",
"structure_string": "Li1 Fe8 B8 O24\n1.0\n5.216540 0.000000 0.000000\n0.157287 9.186312 0.000000\n0.012477 0.011721 10.202423\nLi Fe B O\n1 8 8 24\ndirect\n0.840647 0.826998 0.655538 Li\n0.825674 0.168823 0.627443 Fe\n0.826376 0.497842 0.128029 Fe\n0.670147 0.008770 0.882371 Fe\n0.668470 0.338942 0.375446 Fe\n0.338719 0.655464 0.627067 Fe\n0.328971 0.996786 0.125230 Fe\n0.173462 0.835221 0.375227 Fe\n0.173237 0.506300 0.880221 Fe\n0.847753 0.501377 0.624235 B\n0.829039 0.168508 0.132646 B\n0.663567 0.003552 0.383353 B\n0.672682 0.336095 0.875314 B\n0.333331 0.993415 0.624910 B\n0.325182 0.670809 0.128504 B\n0.160407 0.502208 0.376596 B\n0.176992 0.829496 0.870021 B\n0.910182 0.498320 0.327290 O\n0.930510 0.851123 0.837360 O\n0.781879 0.214008 0.816086 O\n0.737795 0.139466 0.431414 O\n0.827625 0.887510 0.390135 O\n0.835190 0.437317 0.934318 O\n0.700640 0.626548 0.625725 O\n0.668465 0.065149 0.081924 O\n0.757046 0.372934 0.571295 O\n0.717139 0.299595 0.179748 O\n0.580228 0.646569 0.132066 O\n0.592134 0.996819 0.658094 O\n0.416312 0.990147 0.332649 O\n0.416494 0.358721 0.878178 O\n0.303617 0.699750 0.823664 O\n0.240544 0.633463 0.433449 O\n0.319866 0.385734 0.372321 O\n0.325237 0.927839 0.938754 O\n0.162087 0.568941 0.072072 O\n0.171248 0.108966 0.631443 O\n0.237350 0.857291 0.580990 O\n0.210931 0.796893 0.181612 O\n0.086164 0.146414 0.137436 O\n0.095581 0.502492 0.676672 O\n",
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{
"id": "mp-14213",
"created_at": "2022-09-04T14:47:12.215420Z",
"structure_string": "Sr32 Ge8 P32\n1.0\n12.576535 0.000000 0.000000\n0.000000 12.576535 0.000000\n0.000000 0.000000 12.576535\nSr Ge P\n32 8 32\ndirect\n0.904163 0.867394 0.644822 Sr\n0.904163 0.132606 0.355178 Sr\n0.867394 0.644822 0.904163 Sr\n0.132606 0.644822 0.095837 Sr\n0.644822 0.904163 0.867394 Sr\n0.355178 0.095837 0.867394 Sr\n0.595837 0.855178 0.367394 Sr\n0.595837 0.144822 0.632606 Sr\n0.404163 0.855178 0.632606 Sr\n0.144822 0.632606 0.595837 Sr\n0.632606 0.404163 0.855178 Sr\n0.632606 0.595837 0.144822 Sr\n0.855178 0.367394 0.595837 Sr\n0.367394 0.595837 0.855178 Sr\n0.855178 0.632606 0.404163 Sr\n0.144822 0.367394 0.404163 Sr\n0.367394 0.404163 0.144822 Sr\n0.355178 0.904163 0.132606 Sr\n0.644822 0.095837 0.132606 Sr\n0.867394 0.355178 0.095837 Sr\n0.132606 0.355178 0.904163 Sr\n0.095837 0.132606 0.644822 Sr\n0.095837 0.867394 0.355178 Sr\n0.404163 0.144822 0.367394 Sr\n0.145116 0.145116 0.145116 Sr\n0.354884 0.645116 0.354884 Sr\n0.645116 0.354884 0.354884 Sr\n0.354884 0.354884 0.645116 Sr\n0.145116 0.854884 0.854884 Sr\n0.854884 0.854884 0.145116 Sr\n0.854884 0.145116 0.854884 Sr\n0.645116 0.645116 0.645116 Sr\n0.750000 0.000000 0.500000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.250000 Ge\n0.000000 0.500000 0.750000 Ge\n0.250000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.647441 0.893094 0.617684 P\n0.647441 0.106906 0.382316 P\n0.893094 0.617684 0.647441 P\n0.106906 0.617684 0.352559 P\n0.617684 0.647441 0.893094 P\n0.382316 0.352559 0.893094 P\n0.852559 0.882316 0.393094 P\n0.852559 0.117684 0.606906 P\n0.147441 0.882316 0.606906 P\n0.117684 0.606906 0.852559 P\n0.606906 0.147441 0.882316 P\n0.606906 0.852559 0.117684 P\n0.882316 0.393094 0.852559 P\n0.393094 0.852559 0.882316 P\n0.882316 0.606906 0.147441 P\n0.117684 0.393094 0.147441 P\n0.393094 0.147441 0.117684 P\n0.382316 0.647441 0.106906 P\n0.617684 0.352559 0.106906 P\n0.893094 0.382316 0.352559 P\n0.106906 0.382316 0.647441 P\n0.352559 0.106906 0.617684 P\n0.352559 0.893094 0.382316 P\n0.147441 0.117684 0.393094 P\n0.891277 0.891277 0.891277 P\n0.608723 0.391277 0.608723 P\n0.391277 0.608723 0.608723 P\n0.608723 0.608723 0.391277 P\n0.891277 0.108723 0.108723 P\n0.108723 0.108723 0.891277 P\n0.108723 0.891277 0.108723 P\n0.391277 0.391277 0.391277 P\n",
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"elements": [
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],
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"density": 3.65304773092558,
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"volume": 1989.2208897953299,
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"formula_full": "Sr32 Ge8 P32",
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"formula_anonymous": "AB4C4",
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"updated_at": "2021-11-28T01:37:57.245000Z",
"spacegroup": 218
},
{
"id": "mp-1245220",
"created_at": "2022-09-04T14:40:14.980537Z",
"structure_string": "Zn50 S50\n1.0\n13.577372 -0.421889 0.208552\n-0.383108 13.094819 0.587491\n0.181958 0.577742 13.528148\nZn S\n50 50\ndirect\n0.631520 0.898079 0.177812 Zn\n0.427437 0.505798 0.410012 Zn\n0.351740 0.010414 0.566262 Zn\n0.043772 0.425024 0.161734 Zn\n0.292405 0.291882 0.621576 Zn\n0.973833 0.641432 0.006038 Zn\n0.449027 0.459493 0.175247 Zn\n0.989447 0.709938 0.468018 Zn\n0.985706 0.516514 0.531134 Zn\n0.282159 0.097554 0.912894 Zn\n0.214975 0.186687 0.314695 Zn\n0.231664 0.396728 0.977354 Zn\n0.451620 0.165269 0.343874 Zn\n0.853784 0.986325 0.285348 Zn\n0.016806 0.073799 0.782280 Zn\n0.281236 0.671579 0.550198 Zn\n0.122023 0.913928 0.687974 Zn\n0.615176 0.704015 0.844669 Zn\n0.958531 0.271404 0.994701 Zn\n0.833934 0.144999 0.069378 Zn\n0.930708 0.968997 0.542038 Zn\n0.795874 0.783521 0.278264 Zn\n0.311826 0.678965 0.977163 Zn\n0.517963 0.084140 0.012029 Zn\n0.635755 0.926705 0.942989 Zn\n0.000444 0.358499 0.660185 Zn\n0.765686 0.167256 0.375279 Zn\n0.016676 0.825040 0.133536 Zn\n0.378755 0.663011 0.696031 Zn\n0.575119 0.066040 0.668980 Zn\n0.060450 0.093887 0.095916 Zn\n0.836681 0.753782 0.012397 Zn\n0.816078 0.533421 0.724874 Zn\n0.242435 0.491270 0.184804 Zn\n0.246227 0.350485 0.449899 Zn\n0.654164 0.425950 0.895707 Zn\n0.644885 0.328814 0.255276 Zn\n0.108117 0.586410 0.816867 Zn\n0.422052 0.898463 0.766134 Zn\n0.788276 0.259849 0.764713 Zn\n0.165429 0.433246 0.595014 Zn\n0.120383 0.877274 0.968534 Zn\n0.828955 0.414287 0.184336 Zn\n0.928885 0.774770 0.726825 Zn\n0.187943 0.897044 0.188837 Zn\n0.641316 0.595404 0.237310 Zn\n0.584073 0.326127 0.533383 Zn\n0.558687 0.233619 0.822795 Zn\n0.088857 0.557709 0.364126 Zn\n0.450249 0.214510 0.172308 Zn\n0.344239 0.511934 0.037450 S\n0.838734 0.424896 0.608290 S\n0.144546 0.687509 0.941167 S\n0.652914 0.554007 0.778432 S\n0.444891 0.725024 0.834282 S\n0.119413 0.297515 0.081137 S\n0.532574 0.028563 0.842853 S\n0.900755 0.083066 0.408816 S\n0.918799 0.459977 0.043753 S\n0.699603 0.268222 0.916142 S\n0.092198 0.268656 0.412107 S\n0.229275 0.903930 0.469846 S\n0.420034 0.320310 0.829945 S\n0.670646 0.041966 0.063250 S\n0.710103 0.737008 0.140760 S\n0.354939 0.831987 0.061375 S\n0.113727 0.589935 0.192930 S\n0.559441 0.360158 0.110343 S\n0.112751 0.070522 0.933987 S\n0.468742 0.433802 0.556970 S\n0.242256 0.543440 0.444827 S\n0.156229 0.411833 0.830211 S\n0.503210 0.936642 0.598641 S\n0.054508 0.060544 0.613089 S\n0.345163 0.199072 0.765059 S\n0.949707 0.238377 0.791360 S\n0.369250 0.123631 0.056820 S\n0.737510 0.477037 0.305148 S\n0.241639 0.527676 0.725462 S\n0.313635 0.359172 0.277670 S\n0.142710 0.787805 0.556668 S\n0.957301 0.772002 0.301878 S\n0.323834 0.155373 0.461682 S\n0.611267 0.224339 0.407936 S\n0.248603 0.761663 0.284996 S\n0.276664 0.976036 0.720343 S\n0.305435 0.908561 0.929033 S\n0.475341 0.599572 0.266723 S\n0.877274 0.799123 0.568837 S\n0.649002 0.225089 0.667053 S\n0.510614 0.819588 0.067323 S\n0.940713 0.612324 0.804235 S\n0.910419 0.985698 0.124320 S\n0.149158 0.053238 0.235043 S\n0.010592 0.383633 0.342918 S\n0.694710 0.904291 0.332385 S\n0.738463 0.818104 0.876224 S\n0.005289 0.887503 0.823069 S\n0.329114 0.825611 0.392890 S\n0.787299 0.237401 0.210457 S\n",
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{
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"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.799132 0.000000 0.000000\n0.000000 7.641681 0.000000\n0.000000 0.000000 15.661569\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.359708 0.785321 Ba\n0.750000 0.640292 0.214679 Ba\n0.750000 0.859708 0.714679 Ba\n0.250000 0.140292 0.285321 Ba\n0.250000 0.797442 0.061274 V\n0.750000 0.202558 0.938726 V\n0.750000 0.297442 0.438726 V\n0.250000 0.702558 0.561274 V\n0.250000 0.833840 0.859721 V\n0.750000 0.166160 0.140279 V\n0.750000 0.333840 0.640279 V\n0.250000 0.666160 0.359721 V\n0.250000 0.117501 0.550921 Cd\n0.750000 0.882499 0.449079 Cd\n0.750000 0.617501 0.949079 Cd\n0.250000 0.382499 0.050921 Cd\n0.250000 0.913159 0.152131 O\n0.750000 0.086841 0.847869 O\n0.750000 0.413159 0.347869 O\n0.250000 0.586841 0.652131 O\n0.990952 0.341513 0.940915 O\n0.490952 0.658487 0.059085 O\n0.009048 0.841513 0.559085 O\n0.509048 0.158487 0.440915 O\n0.009048 0.658487 0.059085 O\n0.509048 0.341513 0.940915 O\n0.990952 0.158487 0.440915 O\n0.490952 0.841513 0.559085 O\n0.250000 0.933361 0.966158 O\n0.750000 0.066639 0.033842 O\n0.750000 0.433361 0.533842 O\n0.250000 0.566639 0.466158 O\n0.490616 0.799207 0.348811 O\n0.990616 0.200793 0.651189 O\n0.509384 0.299207 0.151189 O\n0.009384 0.700793 0.848811 O\n0.509384 0.200793 0.651189 O\n0.009384 0.799207 0.348811 O\n0.490616 0.700793 0.848811 O\n0.990616 0.299207 0.151189 O\n0.250000 0.518030 0.279600 O\n0.750000 0.481970 0.720400 O\n0.750000 0.018030 0.220400 O\n0.250000 0.981970 0.779600 O\n",
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{
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"structure_string": "Li1 Fe8 B8 O24\n1.0\n5.323516 0.000000 0.000000\n-0.059201 9.018606 0.000000\n-2.627713 -4.433720 10.119890\nLi Fe B O\n1 8 8 24\ndirect\n0.224886 0.583690 0.156686 Li\n0.716914 0.393905 0.124215 Fe\n0.776589 0.104572 0.877475 Fe\n0.541765 0.518735 0.376956 Fe\n0.974231 0.979796 0.627934 Fe\n0.027633 0.023141 0.376087 Fe\n0.476710 0.479034 0.628913 Fe\n0.225209 0.905511 0.126633 Fe\n0.280509 0.604233 0.878297 Fe\n0.984758 0.645072 0.629232 B\n0.225355 0.235094 0.125482 B\n0.481750 0.140451 0.626324 B\n0.737562 0.735117 0.129031 B\n0.522795 0.857272 0.370699 B\n0.270584 0.268572 0.876617 B\n0.027830 0.360232 0.379841 B\n0.775196 0.768119 0.878477 B\n0.966043 0.224414 0.066189 O\n0.867264 0.456027 0.331997 O\n0.678394 0.901517 0.871197 O\n0.081333 0.784051 0.631119 O\n0.718915 0.591172 0.575961 O\n0.367712 0.389147 0.178359 O\n0.855691 0.603033 0.127358 O\n0.638726 0.041157 0.672706 O\n0.104297 0.124845 0.823391 O\n0.783850 0.913716 0.430573 O\n0.427904 0.705850 0.349173 O\n0.532372 0.263480 0.921539 O\n0.461423 0.727705 0.085383 O\n0.216525 0.086166 0.570597 O\n0.886173 0.885655 0.174286 O\n0.359676 0.956347 0.326341 O\n0.176424 0.413234 0.888941 O\n0.615449 0.621664 0.832515 O\n0.293615 0.415718 0.434035 O\n0.930759 0.219465 0.375714 O\n0.577741 0.284354 0.634167 O\n0.339857 0.104138 0.134301 O\n0.143919 0.547632 0.679347 O\n0.042459 0.768544 0.932759 O\n",
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{
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"id": "mp-764518",
"created_at": "2022-09-04T14:47:46.938586Z",
"structure_string": "Li1 Fe8 B8 O24\n1.0\n5.220440 0.000000 0.000000\n-0.174577 9.191019 0.000000\n-2.433796 -4.546965 10.148768\nLi Fe B O\n1 8 8 24\ndirect\n0.329620 0.996571 0.347299 Li\n0.646300 0.651450 0.623613 Fe\n0.393615 0.072556 0.122472 Fe\n0.843537 0.837505 0.376735 Fe\n0.105739 0.432445 0.870519 Fe\n0.890885 0.565731 0.124322 Fe\n0.137672 0.144970 0.620328 Fe\n0.356846 0.358807 0.374828 Fe\n0.607397 0.932703 0.871871 Fe\n0.647039 0.312035 0.618313 B\n0.388806 0.394132 0.120922 B\n0.856799 0.181790 0.373016 B\n0.108088 0.106802 0.871558 B\n0.153979 0.815612 0.627049 B\n0.886389 0.896955 0.127005 B\n0.331762 0.687707 0.372677 B\n0.609431 0.604875 0.872627 B\n0.151267 0.943412 0.152541 O\n0.308291 0.294129 0.177534 O\n0.196026 0.466174 0.064942 O\n0.462803 0.817540 0.375027 O\n0.460241 0.587044 0.428570 O\n0.576141 0.163199 0.330049 O\n0.919708 0.326995 0.668940 O\n0.642523 0.414528 0.120695 O\n0.796588 0.783776 0.163917 O\n0.048740 0.922243 0.576997 O\n0.997172 0.697629 0.628546 O\n0.700532 0.971923 0.068045 O\n0.297180 0.032366 0.929769 O\n0.006386 0.298299 0.365740 O\n0.975414 0.074350 0.420698 O\n0.198698 0.208808 0.821006 O\n0.350847 0.579833 0.867046 O\n0.062937 0.646942 0.315740 O\n0.429228 0.832296 0.675584 O\n0.546718 0.422226 0.568121 O\n0.483194 0.192450 0.612485 O\n0.795641 0.525492 0.924498 O\n0.701521 0.710541 0.824756 O\n0.850962 0.079345 0.866757 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1515124593937682,
"density_atomic": 0.08419760913152032,
"volume": 486.9496939747567,
"volume_molar": 7.15238926867051,
"formula_full": "Li1 Fe8 B8 O24",
"formula_reduced": "LiFe8(BO3)8",
"formula_anonymous": "AB8C8D24",
"energy": -332.36324026,
"energy_per_atom": -8.106420494146342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.82724026,
"band_gap": 1.3962,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.9389185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.693000Z",
"spacegroup": 1
}
]
}