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{
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{
"id": "mp-753620",
"created_at": "2022-09-04T14:39:20.575067Z",
"structure_string": "Mn1 Co3 O8\n1.0\n1.435449 2.462327 0.000000\n-1.435449 2.462327 0.000000\n0.000000 0.025761 19.587361\nMn Co O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499986 0.499986 0.250009 Co\n0.000000 0.000000 0.500000 Co\n0.500014 0.500014 0.749991 Co\n0.833132 0.833132 0.202492 O\n0.333538 0.333538 0.050305 O\n0.833134 0.833134 0.702473 O\n0.666838 0.666838 0.452430 O\n0.166866 0.166866 0.297527 O\n0.333162 0.333162 0.547570 O\n0.666462 0.666462 0.949695 O\n0.166868 0.166868 0.797508 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.314095494639639,
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"volume": 138.46481110485334,
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"formula_full": "Mn1 Co3 O8",
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"formula_anonymous": "AB3C8",
"energy": -82.8908294,
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"spacegroup": 12
},
{
"id": "mp-1185632",
"created_at": "2022-09-04T14:39:38.047169Z",
"structure_string": "Mg149 Se1\n1.0\n13.778398 -7.954998 0.000000\n-0.000029 15.909947 -0.000000\n0.000000 -0.000000 15.585241\nMg Se\n149 1\ndirect\n0.800609 0.001639 0.000000 Mg\n0.201030 0.001640 -0.000000 Mg\n0.201030 0.199391 -0.000000 Mg\n0.998359 0.199391 0.000000 Mg\n0.800135 0.199864 -0.000000 Mg\n0.399729 0.199865 0.000000 Mg\n0.600289 0.200578 0.000000 Mg\n0.199283 0.398566 0.000000 Mg\n0.799422 0.399712 0.000000 Mg\n0.600290 0.399711 -0.000000 Mg\n0.400339 0.400661 0.000000 Mg\n0.000323 0.400661 0.000000 Mg\n0.599339 0.599661 -0.000000 Mg\n0.000323 0.599662 0.000000 Mg\n0.399709 0.600290 0.000000 Mg\n0.200581 0.600291 -0.000000 Mg\n0.800135 0.600271 -0.000000 Mg\n0.800609 0.798969 -0.000000 Mg\n0.998360 0.798970 0.000000 Mg\n0.399709 0.799419 -0.000000 Mg\n0.199283 0.800718 0.000000 Mg\n0.601434 0.800717 -0.000000 Mg\n0.400339 0.999677 -0.000000 Mg\n0.599339 0.999677 0.000000 Mg\n0.066181 0.332322 0.165961 Mg\n0.266142 0.332323 0.165961 Mg\n0.667677 0.733858 0.165961 Mg\n0.066181 0.733858 0.165961 Mg\n0.667677 0.933819 0.165961 Mg\n0.266143 0.933819 0.165961 Mg\n0.266436 0.532874 0.166109 Mg\n0.266436 0.733563 0.166109 Mg\n0.467126 0.733564 0.166109 Mg\n0.666667 0.333333 0.166129 Mg\n0.666842 0.133434 0.166168 Mg\n0.466593 0.133434 0.166168 Mg\n0.866565 0.333158 0.166168 Mg\n0.466593 0.333159 0.166168 Mg\n0.866566 0.533407 0.166168 Mg\n0.666842 0.533407 0.166168 Mg\n0.466554 0.533446 0.166330 Mg\n0.066892 0.533446 0.166330 Mg\n0.466554 0.933108 0.166330 Mg\n0.066128 0.132256 0.166780 Mg\n0.867744 0.933872 0.166780 Mg\n0.066128 0.933872 0.166780 Mg\n0.266781 0.133391 0.167167 Mg\n0.866609 0.133391 0.167167 Mg\n0.866609 0.733219 0.167167 Mg\n-0.000000 0.000000 0.331610 Mg\n0.199839 0.399680 0.332498 Mg\n0.600320 0.800160 0.332498 Mg\n0.199840 0.800159 0.332498 Mg\n0.399773 0.199887 0.332838 Mg\n0.800114 0.199887 0.332838 Mg\n0.800114 0.600227 0.332838 Mg\n0.600178 0.200357 0.332837 Mg\n0.600178 0.399821 0.332837 Mg\n0.799642 0.399821 0.332837 Mg\n0.200300 0.600149 0.332831 Mg\n0.399850 0.600150 0.332831 Mg\n0.399850 0.799700 0.332831 Mg\n0.399898 0.999892 0.333163 Mg\n0.599993 0.999892 0.333163 Mg\n0.399898 0.400007 0.333163 Mg\n0.000109 0.400008 0.333163 Mg\n0.599993 0.600102 0.333163 Mg\n0.000109 0.600101 0.333163 Mg\n0.199830 0.999899 0.333791 Mg\n0.800069 0.999899 0.333791 Mg\n0.199830 0.199931 0.333791 Mg\n0.000101 0.199931 0.333791 Mg\n0.000101 0.800170 0.333791 Mg\n0.800069 0.800170 0.333791 Mg\n0.066431 0.132862 0.500000 Mg\n0.866634 0.133365 0.500000 Mg\n0.266730 0.133366 0.500000 Mg\n0.666554 0.133173 0.500000 Mg\n0.466619 0.133173 0.500000 Mg\n0.266436 0.333239 0.500000 Mg\n0.066802 0.333239 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866827 0.333446 0.500000 Mg\n0.466619 0.333446 0.500000 Mg\n0.866827 0.533381 0.500000 Mg\n0.666554 0.533381 0.500000 Mg\n0.266524 0.533048 0.500000 Mg\n0.066714 0.533357 0.500000 Mg\n0.466643 0.533357 0.500000 Mg\n0.866634 0.733270 0.500000 Mg\n0.466952 0.733476 0.500000 Mg\n0.266524 0.733476 0.500000 Mg\n0.066802 0.733562 0.500000 Mg\n0.666760 0.733563 0.500000 Mg\n0.466643 0.933286 0.500000 Mg\n0.266436 0.933197 0.500000 Mg\n0.666760 0.933198 0.500000 Mg\n0.066431 0.933569 0.500000 Mg\n0.867138 0.933569 0.500000 Mg\n0.199830 0.999899 0.666208 Mg\n0.800069 0.999899 0.666208 Mg\n0.199830 0.199931 0.666208 Mg\n0.000101 0.199931 0.666208 Mg\n0.000101 0.800170 0.666207 Mg\n0.800069 0.800170 0.666208 Mg\n0.399898 0.999892 0.666836 Mg\n0.599993 0.999892 0.666836 Mg\n0.399898 0.400007 0.666836 Mg\n0.000110 0.400008 0.666836 Mg\n0.599993 0.600102 0.666836 Mg\n0.000110 0.600102 0.666836 Mg\n0.200300 0.600150 0.667168 Mg\n0.399850 0.600151 0.667168 Mg\n0.399850 0.799699 0.667169 Mg\n0.600178 0.200357 0.667163 Mg\n0.600178 0.399821 0.667163 Mg\n0.799643 0.399821 0.667163 Mg\n0.399773 0.199887 0.667162 Mg\n0.800114 0.199887 0.667162 Mg\n0.800114 0.600227 0.667162 Mg\n0.199840 0.399680 0.667502 Mg\n0.600320 0.800159 0.667502 Mg\n0.199839 0.800159 0.667502 Mg\n0.000000 -0.000000 0.668389 Mg\n0.266781 0.133391 0.832833 Mg\n0.866609 0.133391 0.832833 Mg\n0.866609 0.733219 0.832833 Mg\n0.066128 0.132256 0.833220 Mg\n0.867744 0.933872 0.833220 Mg\n0.066128 0.933873 0.833220 Mg\n0.466554 0.533446 0.833669 Mg\n0.066891 0.533446 0.833669 Mg\n0.466554 0.933108 0.833669 Mg\n0.666842 0.133434 0.833832 Mg\n0.466593 0.133434 0.833832 Mg\n0.866566 0.333159 0.833832 Mg\n0.466593 0.333159 0.833832 Mg\n0.866566 0.533408 0.833832 Mg\n0.666841 0.533407 0.833832 Mg\n0.666667 0.333333 0.833872 Mg\n0.266437 0.532874 0.833892 Mg\n0.266436 0.733563 0.833891 Mg\n0.467126 0.733563 0.833891 Mg\n0.066181 0.332322 0.834039 Mg\n0.266142 0.332323 0.834039 Mg\n0.667677 0.733857 0.834039 Mg\n0.066181 0.733858 0.834039 Mg\n0.667677 0.933819 0.834039 Mg\n0.266142 0.933819 0.834039 Mg\n-0.000000 -0.000000 -0.000000 Se\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 1.7985306066199487,
"density_atomic": 0.04390467183177172,
"volume": 3416.4929093366354,
"volume_molar": 13.716400803711425,
"formula_full": "Mg149 Se1",
"formula_reduced": "Mg149Se",
"formula_anonymous": "AB149",
"energy": -246.87569332,
"energy_per_atom": -1.6458379554666667,
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"band_gap": 0.1716000000000002,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:24.801000Z",
"spacegroup": 187
},
{
"id": "mp-1196510",
"created_at": "2022-09-04T14:39:09.480431Z",
"structure_string": "K4 V4 H8 Se4 O28\n1.0\n10.723452 0.000000 0.000000\n0.000000 7.513994 0.000000\n0.000000 6.959110 7.874472\nK V H Se O\n4 4 8 4 28\ndirect\n0.569199 0.665111 0.755043 K\n0.069199 0.334889 0.744957 K\n0.430801 0.334889 0.244957 K\n0.930801 0.665111 0.255043 K\n0.590622 0.922912 0.246649 V\n0.090622 0.077088 0.253351 V\n0.409378 0.077088 0.753351 V\n0.909378 0.922912 0.746649 V\n0.637626 0.453248 0.524146 H\n0.137626 0.546752 0.975854 H\n0.362374 0.546752 0.475854 H\n0.862374 0.453248 0.024146 H\n0.665808 0.449815 0.377200 H\n0.165808 0.550185 0.122800 H\n0.334192 0.550185 0.622800 H\n0.834192 0.449815 0.877200 H\n0.696252 0.097678 0.864771 Se\n0.196252 0.902322 0.635229 Se\n0.303748 0.902322 0.135229 Se\n0.803748 0.097678 0.364771 Se\n0.690472 0.884010 0.075673 O\n0.190472 0.115990 0.424327 O\n0.309528 0.115990 0.924327 O\n0.809528 0.884010 0.575673 O\n0.444806 0.768556 0.224425 O\n0.944806 0.231444 0.275575 O\n0.555194 0.231444 0.775575 O\n0.055194 0.768556 0.724425 O\n0.553500 0.203386 0.084476 O\n0.053500 0.796614 0.415524 O\n0.446500 0.796614 0.915524 O\n0.946500 0.203386 0.584476 O\n0.661876 0.552687 0.405199 O\n0.161876 0.447313 0.094801 O\n0.338124 0.447313 0.594801 O\n0.838124 0.552687 0.905199 O\n0.792187 0.316924 0.796185 O\n0.292187 0.683076 0.703815 O\n0.207813 0.683076 0.203815 O\n0.707813 0.316924 0.296185 O\n0.537665 0.869954 0.417314 O\n0.037665 0.130046 0.082686 O\n0.462335 0.130046 0.582686 O\n0.962335 0.869954 0.917314 O\n0.729954 0.975209 0.778862 O\n0.229954 0.024791 0.721138 O\n0.270046 0.024791 0.221138 O\n0.770046 0.975209 0.278862 O\n",
"nsites": 48,
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"elements": [
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"V",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se-V",
"density": 2.9626902080823014,
"density_atomic": 0.07565094165442772,
"volume": 634.4930935461878,
"volume_molar": 7.960430667881231,
"formula_full": "K4 V4 H8 Se4 O28",
"formula_reduced": "KVH2SeO7",
"formula_anonymous": "ABCD2E7",
"energy": -301.0828213,
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"updated_at": "2021-11-28T01:34:24.802000Z",
"spacegroup": 14
},
{
"id": "mp-29283",
"created_at": "2022-09-04T14:39:21.728211Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n-3.747732 3.747732 3.747732\n3.747732 -3.747732 3.747732\n3.747732 3.747732 -3.747732\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.178391 0.869812 0.691420 O\n0.821609 0.130188 0.308580 O\n0.821609 0.513029 0.691420 O\n0.178391 0.486971 0.308580 O\n0.869812 0.691420 0.178391 O\n0.130188 0.308580 0.821609 O\n0.513029 0.691420 0.821609 O\n0.486971 0.308580 0.178391 O\n0.691420 0.178391 0.869812 O\n0.308580 0.821609 0.130188 O\n0.691420 0.821609 0.513029 O\n0.308580 0.178391 0.486971 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.863099846242458,
"density_atomic": 0.0949870551146671,
"volume": 210.55500642541523,
"volume_molar": 6.339959432082775,
"formula_full": "Ca1 Mn7 O12",
"formula_reduced": "CaMn7O12",
"formula_anonymous": "AB7C12",
"energy": -168.15883555,
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"updated_at": "2021-11-28T01:34:24.804000Z",
"spacegroup": 204
},
{
"id": "mp-778857",
"created_at": "2022-09-04T14:39:18.599611Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.318129 0.000000 0.000000\n-0.151010 -9.229851 0.000000\n2.518184 4.411392 10.224840\nLi Mn B O\n5 8 8 24\ndirect\n0.970657 0.965354 0.102082 Li\n0.723715 0.749020 0.338945 Li\n0.510386 0.482992 0.828692 Li\n0.215761 0.255111 0.339665 Li\n0.015208 0.980947 0.828841 Li\n0.987843 0.640346 0.123201 Mn\n0.751555 0.439439 0.373888 Mn\n0.720408 0.069913 0.619626 Mn\n0.476850 0.156764 0.118463 Mn\n0.531924 0.843980 0.869442 Mn\n0.242907 0.937356 0.373247 Mn\n0.226658 0.568661 0.619941 Mn\n0.026045 0.339895 0.869761 Mn\n0.961354 0.305146 0.119315 B\n0.746985 0.111308 0.370647 B\n0.751109 0.393060 0.629255 B\n0.483303 0.826723 0.131983 B\n0.518599 0.180980 0.864776 B\n0.264655 0.609638 0.378841 B\n0.242042 0.892594 0.625830 B\n0.030813 0.681419 0.872432 B\n0.993177 0.104127 0.355425 O\n0.998970 0.918997 0.642409 O\n0.746553 0.343288 0.171708 O\n0.874187 0.464672 0.568213 O\n0.896966 0.286634 0.674401 O\n0.639351 0.720246 0.156417 O\n0.563178 0.922554 0.074714 O\n0.930653 0.824585 0.891848 O\n0.923275 0.573270 0.909610 O\n0.651140 0.016980 0.426877 O\n0.574508 0.206874 0.328358 O\n0.749518 0.141076 0.818026 O\n0.515493 0.613486 0.375380 O\n0.508931 0.420764 0.644386 O\n0.241909 0.846414 0.166156 O\n0.363023 0.975354 0.571651 O\n0.385977 0.783680 0.665471 O\n0.097211 0.181152 0.129349 O\n0.034997 0.398613 0.059361 O\n0.403681 0.312292 0.864769 O\n0.421105 0.079469 0.911083 O\n0.163486 0.503258 0.423974 O\n0.091367 0.703455 0.335855 O\n0.250566 0.642264 0.818408 O\n",
"nsites": 45,
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"elements": [
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"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1255402826253125,
"density_atomic": 0.08966076399627237,
"volume": 501.8917751121423,
"volume_molar": 6.7165842578035235,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -364.92451726,
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"updated_at": "2021-11-28T01:34:24.809000Z",
"spacegroup": 1
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{
"id": "mp-1205643",
"created_at": "2022-09-04T14:39:47.193693Z",
"structure_string": "Ba2 Ce1 Pa1 O6\n1.0\n-4.521407 -4.521407 0.000000\n-4.521407 0.000000 -4.521407\n0.000000 -4.521407 -4.521407\nBa Ce Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Pa\n0.756284 0.756284 0.243716 O\n0.243716 0.243716 0.756284 O\n0.756284 0.243716 0.756284 O\n0.243716 0.756284 0.243716 O\n0.243716 0.756284 0.756284 O\n0.756284 0.243716 0.243716 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ce",
"Pa",
"O"
],
"chemical_system": "Ba-Ce-O-Pa",
"density": 6.663255379752162,
"density_atomic": 0.05409401253196718,
"volume": 184.86334313045163,
"volume_molar": 11.132730736957587,
"formula_full": "Ba2 Ce1 Pa1 O6",
"formula_reduced": "Ba2CePaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.41068808,
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"energy_uncorrected": -81.28868808,
"band_gap": 0.0161999999999995,
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"updated_at": "2021-11-28T01:34:24.809000Z",
"spacegroup": 225
},
{
"id": "mp-1186476",
"created_at": "2022-09-04T14:39:36.939542Z",
"structure_string": "Pm2 Tl1 Sn1\n1.0\n0.000000 3.875329 3.875329\n3.875329 0.000000 3.875329\n3.875329 3.875329 0.000000\nPm Tl Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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"Sn"
],
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"volume": 116.40073711042446,
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"formula_full": "Pm2 Tl1 Sn1",
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"formula_anonymous": "ABC2",
"energy": -17.90587399,
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