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{
"id": "mp-755830",
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"structure_string": "Li6 V3 Co3 O12\n1.0\n-5.183715 0.000000 0.000000\n-0.037183 -5.900374 0.000000\n2.554906 1.598754 7.243804\nLi V Co O\n6 3 3 12\ndirect\n0.159243 0.919853 0.662841 Li\n0.498641 0.747744 0.002039 Li\n0.166873 0.416711 0.664501 Li\n0.840757 0.080147 0.337159 Li\n0.833127 0.583289 0.335499 Li\n0.501359 0.252256 0.997961 Li\n0.668135 0.675778 0.669713 V\n0.331865 0.324222 0.330287 V\n0.000000 0.500000 0.000000 V\n0.662639 0.165092 0.663236 Co\n0.337361 0.834908 0.336764 Co\n0.000000 0.000000 0.000000 Co\n0.722385 0.391098 0.503209 O\n0.745628 0.862241 0.506723 O\n0.391899 0.528532 0.164341 O\n0.416621 0.064380 0.176088 O\n0.060119 0.695562 0.829023 O\n0.071273 0.228630 0.845466 O\n0.254372 0.137759 0.493277 O\n0.277615 0.608902 0.496791 O\n0.928727 0.771370 0.154534 O\n0.939881 0.304438 0.170977 O\n0.583379 0.935620 0.823912 O\n0.608101 0.471468 0.835659 O\n",
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{
"id": "mp-1046588",
"created_at": "2022-09-04T14:41:02.481892Z",
"structure_string": "Mg8 Mn10 Te6 O36\n1.0\n4.516702 7.665260 0.000000\n-4.516702 7.665260 0.000000\n0.000000 0.589362 10.699671\nMg Mn Te O\n8 10 6 36\ndirect\n0.933864 0.656271 0.427565 Mg\n0.321331 0.626817 0.550163 Mg\n0.343729 0.066136 0.072435 Mg\n0.373183 0.678669 0.949837 Mg\n0.626817 0.321331 0.050163 Mg\n0.656271 0.933864 0.927565 Mg\n0.066136 0.343729 0.572435 Mg\n0.678669 0.373183 0.449837 Mg\n0.003233 0.715355 0.760021 Mn\n0.715355 0.003233 0.260021 Mn\n0.450737 0.876363 0.441838 Mn\n0.876363 0.450737 0.941838 Mn\n0.123637 0.549263 0.058162 Mn\n0.810490 0.189510 0.750000 Mn\n0.189510 0.810490 0.250000 Mn\n0.549263 0.123637 0.558162 Mn\n0.996767 0.284645 0.239979 Mn\n0.284645 0.996767 0.739979 Mn\n0.340086 0.335313 0.805682 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.335313 0.340086 0.305682 Te\n0.659914 0.664687 0.194318 Te\n0.664687 0.659914 0.694318 Te\n0.411819 0.114829 0.899749 O\n0.097464 0.767264 0.933464 O\n0.242223 0.558138 0.216612 O\n0.087904 0.049282 0.343187 O\n0.232736 0.902536 0.566536 O\n0.950718 0.912096 0.156813 O\n0.429701 0.414473 0.438106 O\n0.765354 0.082445 0.943957 O\n0.234646 0.917555 0.056043 O\n0.728619 0.769594 0.325886 O\n0.249558 0.545110 0.702443 O\n0.271381 0.230406 0.674114 O\n0.902536 0.232736 0.066536 O\n0.114909 0.434484 0.890044 O\n0.454890 0.750442 0.797557 O\n0.570299 0.585527 0.561894 O\n0.750442 0.454890 0.297557 O\n0.565516 0.885091 0.609956 O\n0.441862 0.757777 0.283388 O\n0.545110 0.249558 0.202443 O\n0.114829 0.411819 0.399749 O\n0.885091 0.565516 0.109956 O\n0.917555 0.234646 0.556043 O\n0.414473 0.429701 0.938106 O\n0.757777 0.441862 0.783388 O\n0.049282 0.087904 0.843187 O\n0.769594 0.728619 0.825886 O\n0.585527 0.570299 0.061894 O\n0.767264 0.097464 0.433464 O\n0.434484 0.114909 0.390044 O\n0.588181 0.885171 0.100251 O\n0.912096 0.950718 0.656813 O\n0.082445 0.765354 0.443957 O\n0.230406 0.271381 0.174114 O\n0.558138 0.242223 0.716612 O\n0.885171 0.588181 0.600251 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 4.674008300053661,
"density_atomic": 0.08098461137846696,
"volume": 740.8814956165046,
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"formula_full": "Mg8 Mn10 Te6 O36",
"formula_reduced": "Mg4Mn5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -431.10312349,
"energy_per_atom": -7.185052058166666,
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"spacegroup": 15
},
{
"id": "mp-1205565",
"created_at": "2022-09-04T14:41:04.136010Z",
"structure_string": "Tm6 Ru4\n1.0\n0.000000 0.000000 -4.666886\n-3.765838 -6.522623 0.000000\n-3.765838 6.522623 0.000000\nTm Ru\n6 4\ndirect\n0.750000 0.613632 0.694435 Tm\n0.250000 0.386368 0.305565 Tm\n0.750000 0.080803 0.386368 Tm\n0.250000 0.919197 0.613632 Tm\n0.750000 0.305565 0.919197 Tm\n0.250000 0.694435 0.080803 Tm\n0.750000 0.666667 0.333333 Ru\n0.250000 0.333333 0.666667 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ru-Tm",
"density": 10.26949496217561,
"density_atomic": 0.0436173123188434,
"volume": 229.2667628601186,
"volume_molar": 13.806767175331744,
"formula_full": "Tm6 Ru4",
"formula_reduced": "Tm3Ru2",
"formula_anonymous": "A2B3",
"energy": -67.21827023,
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"updated_at": "2021-11-28T01:35:00.995000Z",
"spacegroup": 176
},
{
"id": "mp-1233171",
"created_at": "2022-09-04T14:41:04.136916Z",
"structure_string": "Ca1 Fe6 O4 F8\n1.0\n-4.933550 4.932648 3.397623\n-0.078882 4.826109 -3.356317\n-4.835426 0.073037 -3.364924\nCa Fe O F\n1 6 4 8\ndirect\n0.505863 0.237317 0.772584 Ca\n0.852748 0.633023 0.651528 Fe\n0.705773 0.318813 0.238052 Fe\n0.272889 0.793728 0.691672 Fe\n0.149451 0.350030 0.363139 Fe\n0.499915 0.797631 0.194270 Fe\n0.995136 0.994766 0.019447 Fe\n0.325155 0.028053 0.376900 O\n0.668474 0.614099 0.961558 O\n0.003563 0.294959 0.702208 O\n0.006654 0.691256 0.313559 O\n0.697643 0.011771 0.533325 F\n0.296914 0.480598 0.973135 F\n0.316056 0.963158 0.923258 F\n0.982137 0.247480 0.216911 F\n0.660626 0.540868 0.494046 F\n0.003118 0.782628 0.769730 F\n0.371664 0.461350 0.425922 F\n0.686223 0.081387 0.055841 F\n",
"nsites": 19,
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"elements": [
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"F"
],
"chemical_system": "Ca-F-Fe-O",
"density": 4.143148586780923,
"density_atomic": 0.08019548826226303,
"volume": 236.92105892371856,
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"formula_full": "Ca1 Fe6 O4 F8",
"formula_reduced": "CaFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -130.07949459,
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"spacegroup": 1
},
{
"id": "mp-1275931",
"created_at": "2022-09-04T14:41:04.138313Z",
"structure_string": "Ca2 La2 Mn4 O12\n1.0\n-5.534724 -0.168739 -0.023263\n-0.032011 -0.026203 -7.595004\n-0.172211 -5.594484 -0.017850\nCa La Mn O\n2 2 4 12\ndirect\n0.010138 0.498563 0.795325 Ca\n0.517459 0.000028 0.203191 Ca\n0.033120 0.000239 0.715426 La\n0.525066 0.500354 0.285929 La\n0.524135 0.749849 0.750177 Mn\n0.022733 0.249121 0.249192 Mn\n0.523712 0.251193 0.751037 Mn\n0.021097 0.750279 0.249623 Mn\n0.095646 0.498549 0.225360 O\n0.597431 0.998951 0.770369 O\n0.941292 0.000630 0.271427 O\n0.438918 0.501950 0.734555 O\n0.233066 0.211052 0.963112 O\n0.240614 0.791855 0.965064 O\n0.755252 0.285875 0.052072 O\n0.720883 0.710886 0.016627 O\n0.812762 0.705760 0.542254 O\n0.815331 0.293439 0.537729 O\n0.334053 0.792799 0.478928 O\n0.293095 0.208629 0.442602 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.440178820142308,
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"volume": 234.94387876651803,
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"formula_full": "Ca2 La2 Mn4 O12",
"formula_reduced": "CaLaMn2O6",
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"energy": -165.1507339,
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{
"id": "mp-1261047",
"created_at": "2022-09-04T14:41:04.143293Z",
"structure_string": "Al4 Sb4 O12\n1.0\n5.503217 0.000635 0.001219\n-0.007681 5.118097 -0.004217\n0.014094 0.001430 11.530302\nAl Sb O\n4 4 12\ndirect\n0.902025 0.002493 0.737642 Al\n0.428248 0.498695 0.262747 Al\n0.571792 0.501664 0.761515 Al\n0.098194 0.997435 0.238967 Al\n0.056981 0.510017 0.565514 Sb\n0.581315 0.991666 0.435180 Sb\n0.418006 0.009055 0.933750 Sb\n0.944569 0.489567 0.066933 Sb\n0.473563 0.348801 0.398825 O\n0.943990 0.152755 0.600581 O\n0.057641 0.846782 0.101841 O\n0.526016 0.651798 0.897648 O\n0.338105 0.522941 0.662856 O\n0.863571 0.974692 0.337231 O\n0.135071 0.024376 0.836533 O\n0.661627 0.476939 0.163531 O\n0.166114 0.333698 0.201635 O\n0.640304 0.166155 0.797751 O\n0.359181 0.834045 0.299319 O\n0.833688 0.666429 0.700003 O\n",
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"elements": [
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"formula_full": "Al4 Sb4 O12",
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"spacegroup": 4
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{
"id": "mp-1223485",
"created_at": "2022-09-04T14:41:04.154016Z",
"structure_string": "K1 Fe1 Cu1 Se2\n1.0\n-1.987173 1.987173 6.683248\n1.987173 -1.987173 6.683248\n1.987173 1.987173 -6.683248\nK Fe Cu Se\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Cu\n0.647192 0.647192 0.000000 Se\n0.352808 0.352808 0.000000 Se\n",
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],
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"volume": 105.56475007720572,
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"formula_full": "K1 Fe1 Cu1 Se2",
"formula_reduced": "KFeCuSe2",
"formula_anonymous": "ABCD2",
"energy": -24.03098075,
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{
"id": "mp-1225364",
"created_at": "2022-09-04T14:41:02.535526Z",
"structure_string": "Eu2 Ga7 Ag1\n1.0\n4.362799 0.000000 0.000000\n0.000000 4.362799 0.000000\n0.000000 0.000000 10.940461\nEu Ga Ag\n2 7 1\ndirect\n0.500000 0.000000 0.748936 Eu\n0.000000 0.500000 0.251064 Eu\n0.000000 0.500000 0.864432 Ga\n0.500000 0.000000 0.364058 Ga\n0.500000 0.000000 0.135568 Ga\n0.000000 0.500000 0.635942 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 10,
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"elements": [
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"density": 7.175574225466649,
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"volume": 208.24090003251467,
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"formula_full": "Eu2 Ga7 Ag1",
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"formula_anonymous": "AB2C7",
"energy": -48.88650393,
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{
"id": "mp-1520946",
"created_at": "2022-09-04T14:41:04.253443Z",
"structure_string": "Ba4 Na4 Ce4 Sb4 O24\n1.0\n8.447401 0.000000 0.000000\n0.000000 8.469926 0.000000\n0.000000 0.000000 8.456200\nBa Na Ce Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.012499 0.229799 0.264465 O\n0.987501 0.770201 0.264465 O\n0.987501 0.229799 0.735535 O\n0.012499 0.770201 0.735535 O\n0.260491 0.012598 0.230914 O\n0.260491 0.987402 0.769086 O\n0.739509 0.987402 0.230914 O\n0.739509 0.012598 0.769086 O\n0.232228 0.268547 0.013275 O\n0.767772 0.268547 0.986725 O\n0.232228 0.731453 0.986725 O\n0.767772 0.731453 0.013275 O\n0.487501 0.270201 0.235535 O\n0.512499 0.729799 0.235535 O\n0.512499 0.270201 0.764465 O\n0.487501 0.729799 0.764465 O\n0.239509 0.487402 0.269086 O\n0.239509 0.512598 0.730914 O\n0.760491 0.512598 0.269086 O\n0.760491 0.487402 0.730914 O\n0.267772 0.231453 0.486725 O\n0.732228 0.231453 0.513275 O\n0.267772 0.768547 0.513275 O\n0.732228 0.768547 0.486725 O\n",
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"formula_full": "Ba4 Na4 Ce4 Sb4 O24",
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"energy": -284.82268026,
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{
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"created_at": "2022-09-04T14:41:04.276240Z",
"structure_string": "Th1 Fe3 Co2\n1.0\n2.449690 -4.242987 0.000000\n2.449690 4.242987 0.000000\n0.000000 0.000000 4.024673\nTh Fe Co\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n",
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{
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