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{
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{
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{
"id": "mp-759294",
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"structure_string": "Li4 Fe3 Te1 O8\n1.0\n4.991792 0.000000 0.000000\n-0.069819 5.994273 0.000000\n-0.056017 -0.323057 6.640926\nLi Fe Te O\n4 3 1 8\ndirect\n0.973361 0.094335 0.605377 Li\n0.507319 0.418180 0.135529 Li\n0.984567 0.546903 0.883697 Li\n0.503556 0.911387 0.373037 Li\n0.966266 0.093932 0.148400 Fe\n0.510273 0.422477 0.618948 Fe\n0.002862 0.590875 0.374290 Fe\n0.434206 0.913414 0.862879 Te\n0.402649 0.077705 0.124181 O\n0.407090 0.117065 0.615180 O\n0.906949 0.418903 0.137887 O\n0.893483 0.427697 0.606592 O\n0.391038 0.586143 0.396281 O\n0.422922 0.558156 0.877181 O\n0.900306 0.893098 0.370024 O\n0.819553 0.929729 0.870518 O\n",
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{
"id": "mp-753933",
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"structure_string": "Li4 Sb1 Te2 W1 O12\n1.0\n5.269042 0.000000 0.000000\n0.000019 5.689425 0.000000\n-0.029850 -0.771115 7.700605\nLi Sb Te W O\n4 1 2 1 12\ndirect\n0.005034 0.578295 0.704471 Li\n0.495589 0.094007 0.209799 Li\n0.010663 0.551684 0.229407 Li\n0.491561 0.058091 0.716149 Li\n0.502107 0.507426 0.496468 Sb\n0.004814 0.006027 0.485818 Te\n0.494393 0.536480 0.993828 Te\n0.997081 0.008962 0.994679 W\n0.293358 0.800172 0.577769 O\n0.136507 0.963507 0.249022 O\n0.306553 0.124258 0.937962 O\n0.204097 0.301881 0.575554 O\n0.851545 0.282853 0.089097 O\n0.369388 0.471307 0.256692 O\n0.635805 0.507615 0.738825 O\n0.155434 0.669040 0.950624 O\n0.821354 0.682891 0.439125 O\n0.683294 0.823635 0.075432 O\n0.855837 0.989864 0.770335 O\n0.685587 0.184402 0.437746 O\n",
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{
"id": "mp-1215798",
"created_at": "2022-09-04T14:39:35.482830Z",
"structure_string": "Zn1 Cd4 Ga10 S20\n1.0\n5.560343 0.000000 0.000000\n-2.780151 5.897288 0.000000\n0.000881 -1.309622 24.518653\nZn Cd Ga S\n1 4 10 20\ndirect\n0.200285 0.399936 0.800024 Zn\n0.000130 0.000294 0.999845 Cd\n0.799987 0.599975 0.200000 Cd\n0.599983 0.200010 0.400001 Cd\n0.399697 0.799748 0.600136 Cd\n0.599892 0.202388 0.898703 Ga\n0.200000 0.400010 0.300000 Ga\n0.399979 0.799903 0.099877 Ga\n0.800030 0.597821 0.701369 Ga\n0.000059 0.999950 0.500047 Ga\n0.299230 0.599011 0.949075 Ga\n0.099956 0.199995 0.149995 Ga\n0.900002 0.800007 0.350005 Ga\n0.700093 0.400073 0.550036 Ga\n0.500583 0.000817 0.750910 Ga\n0.476989 0.489226 0.118711 S\n0.077158 0.689184 0.518686 S\n0.277003 0.089233 0.318717 S\n0.676450 0.890468 0.918401 S\n0.890881 0.293884 0.723532 S\n0.103899 0.672854 0.026152 S\n0.704377 0.873485 0.426632 S\n0.904358 0.273459 0.226620 S\n0.301373 0.092479 0.825134 S\n0.506122 0.472778 0.626990 S\n0.997539 0.503615 0.876956 S\n0.586085 0.711598 0.280861 S\n0.786226 0.111700 0.080860 S\n0.185656 0.911913 0.681177 S\n0.386015 0.311620 0.480860 S\n0.435346 0.326732 0.973588 S\n0.032569 0.525693 0.373809 S\n0.232561 0.925576 0.173753 S\n0.606959 0.708835 0.774628 S\n0.832527 0.125729 0.573913 S\n",
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"formula_full": "Zn1 Cd4 Ga10 S20",
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{
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"structure_string": "Sr6 P8\n1.0\n0.000000 7.186648 8.735256\n2.935523 0.000000 8.735256\n2.935523 7.186648 0.000000\nSr P\n6 8\ndirect\n0.571650 0.093941 0.418929 Sr\n0.912525 0.427657 0.090910 Sr\n0.821842 0.342365 0.680337 Sr\n0.164982 0.675502 0.327009 Sr\n0.508454 0.997020 0.989634 Sr\n0.251375 0.751615 0.750519 Sr\n0.085189 0.416939 0.583004 P\n0.920660 0.577972 0.424272 P\n0.669373 0.336800 0.170097 P\n0.828101 0.167882 0.326893 P\n0.514830 0.828919 0.667012 P\n0.995274 0.656958 0.815729 P\n0.418591 0.732787 0.262795 P\n0.590099 0.250862 0.729578 P\n",
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{
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"structure_string": "Fe6 O2 F10\n1.0\n4.807343 0.000000 0.000000\n-0.016456 5.807178 0.000000\n-0.090587 -0.366088 8.066453\nFe O F\n6 2 10\ndirect\n0.504235 0.838003 0.328691 Fe\n0.493992 0.484151 0.997954 Fe\n0.462448 0.177598 0.682281 Fe\n0.016257 0.331789 0.352187 Fe\n0.014466 0.655328 0.663007 Fe\n0.005375 0.011886 0.988753 Fe\n0.206072 0.363573 0.554331 O\n0.310696 0.193471 0.893821 O\n0.189500 0.042421 0.246013 F\n0.197398 0.696574 0.900238 F\n0.288586 0.533959 0.234891 F\n0.308142 0.878068 0.567875 F\n0.702076 0.139898 0.438459 F\n0.703736 0.456475 0.757714 F\n0.700773 0.800775 0.095797 F\n0.787551 0.963790 0.751943 F\n0.802337 0.626361 0.421015 F\n0.806360 0.305882 0.125024 F\n",
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{
"id": "mp-1175955",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.884025 0.000000 0.000000\n2.706996 5.873735 0.000000\n-0.032807 -0.133722 -8.088610\nLi Mn Co O\n9 2 5 16\ndirect\n0.235743 0.495543 0.010128 Li\n0.868986 0.252273 0.748933 Li\n0.620571 0.747742 0.254370 Li\n0.999898 0.007369 0.489322 Li\n0.380220 0.250371 0.744250 Li\n0.757862 0.491009 0.010996 Li\n0.127381 0.745715 0.252275 Li\n0.505563 0.007911 0.490559 Li\n0.874832 0.252415 0.252190 Li\n0.002973 0.006165 0.005020 Mn\n0.629462 0.751284 0.749196 Mn\n0.237119 0.490865 0.493903 Co\n0.509871 0.007859 0.004832 Co\n0.126304 0.748526 0.747325 Co\n0.745810 0.492876 0.496638 Co\n0.371668 0.249844 0.249796 Co\n0.885926 0.236977 0.996332 O\n0.509034 0.989077 0.766030 O\n0.258626 0.492827 0.263003 O\n0.632091 0.739671 0.514025 O\n0.981786 0.973735 0.756909 O\n0.353042 0.226680 0.005288 O\n0.714946 0.478073 0.264198 O\n0.138819 0.741310 0.514799 O\n0.651030 0.774077 0.993209 O\n0.281333 0.531337 0.744262 O\n0.021417 0.011135 0.235223 O\n0.355997 0.255681 0.486741 O\n0.742760 0.511746 0.742180 O\n0.118500 0.760016 0.983154 O\n0.490528 0.010643 0.230271 O\n0.869898 0.269245 0.504645 O\n",
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{
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{
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"structure_string": "Li9 Mn15 O32\n1.0\n-8.364234 0.000000 0.000000\n-0.024083 -8.405158 0.000000\n4.156213 4.182724 8.361137\nLi Mn O\n9 15 32\ndirect\n0.500764 0.001545 0.001383 Li\n0.317773 0.565525 0.879874 Li\n0.812675 0.061636 0.881621 Li\n0.437593 0.693745 0.626076 Li\n0.931836 0.192454 0.622197 Li\n0.070826 0.807269 0.379113 Li\n0.565483 0.307701 0.372948 Li\n0.681098 0.432103 0.121006 Li\n0.190134 0.941379 0.122082 Li\n0.754123 0.758648 0.006705 Mn\n0.251775 0.245364 0.994896 Mn\n0.002356 0.499319 0.999806 Mn\n0.868353 0.634019 0.751593 Mn\n0.621882 0.379814 0.748950 Mn\n0.125012 0.879071 0.749827 Mn\n0.371478 0.118493 0.747783 Mn\n0.500048 0.999158 0.500510 Mn\n0.250828 0.248500 0.499206 Mn\n0.749145 0.752831 0.502565 Mn\n0.996876 0.497709 0.499991 Mn\n0.381105 0.616311 0.250362 Mn\n0.873905 0.123431 0.253668 Mn\n0.628663 0.878033 0.251225 Mn\n0.134744 0.371496 0.252713 Mn\n0.759175 0.511823 0.986782 O\n0.981252 0.731438 0.985334 O\n0.467655 0.234959 0.971097 O\n0.236776 0.008051 0.974099 O\n0.652675 0.653266 0.777569 O\n0.346110 0.891154 0.742486 O\n0.848871 0.401557 0.740545 O\n0.139135 0.115300 0.755781 O\n0.881051 0.859705 0.736150 O\n0.098999 0.636735 0.736731 O\n0.377649 0.349491 0.733047 O\n0.593801 0.110089 0.731394 O\n0.270338 0.019100 0.508598 O\n0.750577 0.535326 0.521147 O\n0.489658 0.238427 0.511602 O\n0.984164 0.744224 0.511101 O\n0.513669 0.764680 0.492550 O\n0.730397 0.979880 0.491032 O\n0.015718 0.253571 0.491132 O\n0.248733 0.469825 0.489064 O\n0.879551 0.360397 0.269493 O\n0.406310 0.882926 0.268227 O\n0.624701 0.649091 0.268797 O\n0.118250 0.142391 0.267317 O\n0.157179 0.605341 0.259140 O\n0.861172 0.881102 0.242417 O\n0.651425 0.104453 0.258288 O\n0.372430 0.355908 0.218083 O\n0.535676 0.762383 0.025477 O\n0.765292 0.994702 0.028719 O\n0.023339 0.270457 0.013469 O\n0.238536 0.485432 0.004975 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9507589350691377,
"density_atomic": 0.09526878608952934,
"volume": 587.8105757259646,
"volume_molar": 6.321210762925709,
"formula_full": "Li9 Mn15 O32",
"formula_reduced": "Li9Mn15O32",
"formula_anonymous": "A9B15C32",
"energy": -428.40301841,
"energy_per_atom": -7.6500539001785715,
"energy_above_hull": null,
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"energy_uncorrected": -381.39901841,
"band_gap": 0.5789,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:29.425000Z",
"spacegroup": 1
},
{
"id": "mp-1234463",
"created_at": "2022-09-04T14:39:35.915644Z",
"structure_string": "Mg1 Bi8 P8 O32\n1.0\n5.488993 0.118542 0.801981\n2.964580 9.489772 0.279148\n-0.517244 -0.758329 16.876606\nMg Bi P O\n1 8 8 32\ndirect\n0.070334 0.556205 0.666926 Mg\n0.202088 0.206208 0.005730 Bi\n0.339230 0.340751 0.487196 Bi\n0.807926 0.834783 0.004211 Bi\n0.447408 0.517871 0.996288 Bi\n0.747299 0.709046 0.545441 Bi\n0.571710 0.747534 0.273305 Bi\n0.425798 0.229884 0.752137 Bi\n0.075591 0.988333 0.487284 Bi\n0.994567 0.500500 0.868286 P\n0.718040 0.356126 0.604755 P\n0.940373 0.514453 0.114562 P\n0.288256 0.875363 0.099710 P\n0.572466 0.016796 0.365238 P\n0.476418 0.009156 0.623044 P\n0.227099 0.619469 0.411152 P\n0.732405 0.141414 0.911874 P\n0.799741 0.446823 0.056826 O\n0.557513 0.044085 0.923305 O\n0.740133 0.945897 0.567302 O\n0.758727 0.264765 0.524563 O\n0.218737 0.406627 0.099980 O\n0.747890 0.263918 0.677821 O\n0.584656 0.267323 0.976456 O\n0.006607 0.937601 0.086003 O\n0.117613 0.752519 0.474870 O\n0.437533 0.463956 0.612642 O\n0.959083 0.661236 0.086836 O\n0.588681 0.982041 0.275217 O\n0.430850 0.987655 0.083766 O\n0.922584 0.432085 0.600895 O\n0.067305 0.615813 0.914961 O\n0.151076 0.348443 0.894916 O\n0.083501 0.497930 0.777487 O\n0.444206 0.753683 0.032147 O\n0.341683 0.165816 0.606487 O\n0.529586 0.004443 0.711972 O\n0.029871 0.538225 0.427656 O\n0.325084 0.908159 0.604563 O\n0.002960 0.068738 0.933318 O\n0.312140 0.816391 0.182559 O\n0.486102 0.514681 0.429781 O\n0.361178 0.159522 0.398398 O\n0.808224 0.534123 0.200001 O\n0.835020 0.015231 0.388178 O\n0.702948 0.527179 0.883654 O\n0.741526 0.190761 0.826574 O\n0.243703 0.675225 0.326991 O\n0.478909 0.895213 0.405670 O\n",
"nsites": 49,
"nelements": 4,
"elements": [
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"Bi",
"P",
"O"
],
"chemical_system": "Bi-Mg-O-P",
"density": 4.653095490653611,
"density_atomic": 0.05590812040259195,
"volume": 876.4379780102269,
"volume_molar": 10.771495655076269,
"formula_full": "Mg1 Bi8 P8 O32",
"formula_reduced": "MgBi8(PO4)8",
"formula_anonymous": "AB8C8D32",
"energy": -346.85624403,
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"energy_uncorrected": -324.87224403,
"band_gap": 0.8812000000000002,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.793000Z",
"spacegroup": 1
},
{
"id": "mp-764088",
"created_at": "2022-09-04T14:39:35.942250Z",
"structure_string": "Li6 Co2 O1 F11\n1.0\n5.126991 0.012653 -0.001036\n-2.560566 1.515027 4.569131\n2.545292 -7.166773 4.433207\nLi Co O F\n6 2 1 11\ndirect\n0.109613 0.349774 0.081551 Li\n0.178947 0.873261 0.568265 Li\n0.342715 0.893350 0.166768 Li\n0.370127 0.378533 0.682628 Li\n0.850692 0.151910 0.437748 Li\n0.632410 0.096476 0.813303 Li\n0.660761 0.643090 0.321845 Co\n0.840170 0.605466 0.925888 Co\n0.613352 0.626618 0.134109 O\n0.041256 0.022291 0.227363 F\n0.049385 0.519592 0.726903 F\n0.447212 0.856638 0.358397 F\n0.282570 0.309983 0.455487 F\n0.233562 0.766192 0.969922 F\n0.750604 0.725334 0.516025 F\n0.742775 0.226408 0.022815 F\n0.441748 0.387651 0.890966 F\n0.542008 0.124837 0.624917 F\n0.930893 0.480770 0.279105 F\n0.919974 0.934551 0.795477 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-Li-O",
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"volume": 202.59889425882028,
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"formula_full": "Li6 Co2 O1 F11",
"formula_reduced": "Li6Co2OF11",
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"updated_at": "2021-11-28T01:34:24.137000Z",
"spacegroup": 1
}
]
}