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{
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"results": [
{
"id": "mp-778762",
"created_at": "2022-09-04T14:43:36.892556Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.252576 0.033959 0.042173\n-0.306475 13.930215 0.020942\n2.353099 4.710266 10.330571\nLi Mn B O\n6 12 12 36\ndirect\n0.226846 0.623347 0.230039 Li\n0.256372 0.896144 0.765642 Li\n0.429508 0.706518 0.436600 Li\n0.411650 0.430816 0.894074 Li\n0.590259 0.284085 0.542481 Li\n0.754675 0.108259 0.229142 Li\n0.009777 0.826201 0.299806 Mn\n0.072278 0.437267 0.184625 Mn\n0.337845 0.845180 0.023564 Mn\n0.295160 0.245121 0.128316 Mn\n0.344302 0.475782 0.638555 Mn\n0.396709 0.094933 0.520293 Mn\n0.595705 0.891865 0.480016 Mn\n0.667914 0.517180 0.354825 Mn\n0.736083 0.760404 0.856410 Mn\n0.675895 0.141605 0.977232 Mn\n0.953951 0.571588 0.791321 Mn\n0.995059 0.167358 0.697761 Mn\n0.103355 0.399100 0.479416 B\n0.157424 0.024429 0.354433 B\n0.182939 0.664809 0.965024 B\n0.559840 0.923447 0.202069 B\n0.233804 0.251014 0.871603 B\n0.512142 0.323915 0.299003 B\n0.484744 0.659553 0.696312 B\n0.760965 0.737404 0.135343 B\n0.435775 0.072567 0.788423 B\n0.840062 0.348277 0.018190 B\n0.829061 0.984210 0.642331 B\n0.895271 0.599640 0.525419 B\n0.006211 0.758598 0.155152 O\n0.084070 0.364215 0.043975 O\n0.012390 0.927794 0.400359 O\n0.061162 0.475631 0.365026 O\n0.087183 0.114083 0.269407 O\n0.068739 0.679955 0.432918 O\n0.213558 0.591556 0.077512 O\n0.356329 0.896357 0.154485 O\n0.045396 0.199229 0.843048 O\n0.319757 0.319836 0.234314 O\n0.347740 0.415092 0.511935 O\n0.391800 0.030274 0.398717 O\n0.300939 0.977795 0.863661 O\n0.430324 0.738828 0.595540 O\n0.341566 0.555186 0.750802 O\n0.583322 0.658118 0.230002 O\n0.704373 0.800891 0.016805 O\n0.314679 0.769520 0.910865 O\n0.376917 0.140993 0.666519 O\n0.602991 0.847875 0.317747 O\n0.352172 0.349831 0.793320 O\n0.296661 0.195909 0.991652 O\n0.700219 0.246118 0.084543 O\n0.540718 0.239154 0.406035 O\n0.666570 0.417707 0.257410 O\n0.695291 0.020284 0.143504 O\n0.586475 0.970893 0.611806 O\n0.648398 0.577682 0.505313 O\n0.674828 0.665778 0.759567 O\n0.643205 0.114632 0.814985 O\n0.746408 0.429604 0.932414 O\n0.936052 0.311489 0.559353 O\n0.933553 0.899643 0.714585 O\n0.956925 0.532402 0.642797 O\n0.962140 0.086902 0.592043 O\n0.018681 0.651839 0.891043 O\n",
"nsites": 66,
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"elements": [
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],
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"density": 3.097666895119212,
"density_atomic": 0.08752960007928554,
"volume": 754.0306358102433,
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"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.79784357,
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"updated_at": "2021-11-28T01:36:15.481000Z",
"spacegroup": 1
},
{
"id": "mp-3267",
"created_at": "2022-09-04T14:43:36.898633Z",
"structure_string": "Tl4 Sb20 S32\n1.0\n19.675966 0.000000 0.000000\n0.000000 8.564015 0.000000\n0.000000 8.523453 9.185231\nTl Sb S\n4 20 32\ndirect\n0.450810 0.009299 0.998391 Tl\n0.549190 0.009299 0.498391 Tl\n0.052143 0.081463 0.726946 Tl\n0.947857 0.081463 0.226946 Tl\n0.286165 0.215113 0.544046 Sb\n0.713835 0.215113 0.044046 Sb\n0.458068 0.582253 0.447020 Sb\n0.541932 0.582253 0.947020 Sb\n0.215202 0.387805 0.735064 Sb\n0.784798 0.387805 0.235064 Sb\n0.264499 0.812908 0.984409 Sb\n0.735501 0.812908 0.484409 Sb\n0.369045 0.643010 0.790954 Sb\n0.630955 0.643010 0.290954 Sb\n0.129334 0.013985 0.463216 Sb\n0.870666 0.013985 0.963216 Sb\n0.043771 0.579969 0.191731 Sb\n0.956229 0.579969 0.691731 Sb\n0.154022 0.404832 0.029126 Sb\n0.845978 0.404832 0.529126 Sb\n0.229426 0.803470 0.292035 Sb\n0.770574 0.803470 0.792035 Sb\n0.350313 0.157838 0.265327 Sb\n0.649687 0.157838 0.765327 Sb\n0.277513 0.827254 0.463817 S\n0.722487 0.827254 0.963817 S\n0.229048 0.781728 0.812429 S\n0.770952 0.781728 0.312429 S\n0.197688 0.446089 0.194702 S\n0.802312 0.446089 0.694702 S\n0.404401 0.606943 0.995171 S\n0.595599 0.606943 0.495171 S\n0.492476 0.547747 0.781680 S\n0.507524 0.547747 0.281680 S\n0.017038 0.198735 0.412686 S\n0.982962 0.198735 0.912686 S\n0.083591 0.650479 0.683327 S\n0.916409 0.650479 0.183327 S\n0.037028 0.562554 0.004259 S\n0.962972 0.562554 0.504259 S\n0.292224 0.171247 0.083599 S\n0.707776 0.171247 0.583599 S\n0.111825 0.007487 0.270315 S\n0.888175 0.007487 0.770315 S\n0.167836 0.429116 0.536644 S\n0.832164 0.429116 0.036644 S\n0.340754 0.573280 0.333929 S\n0.659246 0.573280 0.833929 S\n0.459590 0.980944 0.285533 S\n0.540410 0.980944 0.785533 S\n0.323424 0.215519 0.736988 S\n0.676576 0.215519 0.236988 S\n0.397689 0.026280 0.581169 S\n0.602311 0.026280 0.081169 S\n0.162937 0.029752 0.947787 S\n0.837063 0.029752 0.447787 S\n",
"nsites": 56,
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],
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"density": 4.590593725824713,
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"volume": 1547.759810961555,
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"formula_full": "Tl4 Sb20 S32",
"formula_reduced": "TlSb5S8",
"formula_anonymous": "AB5C8",
"energy": -255.58953516,
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"updated_at": "2021-11-28T01:36:19.666000Z",
"spacegroup": 7
},
{
"id": "mp-1031936",
"created_at": "2022-09-04T14:43:36.792286Z",
"structure_string": "Y1 Mg6 Cr1 O8\n1.0\n9.043338 0.000000 0.000000\n-0.000000 4.406551 0.000000\n0.000000 0.000000 4.406551\nY Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267738 0.000000 0.500000 Mg\n0.732262 0.000000 0.500000 Mg\n0.267738 0.500000 -0.000000 Mg\n0.732262 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.260661 -0.000000 0.000000 O\n0.739339 0.000000 -0.000000 O\n0.273110 0.500000 0.500000 O\n0.726890 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Mg-O-Y",
"density": 3.9217978115071888,
"density_atomic": 0.09111578428879993,
"volume": 175.60074936397973,
"volume_molar": 6.60932768894604,
"formula_full": "Y1 Mg6 Cr1 O8",
"formula_reduced": "YMg6CrO8",
"formula_anonymous": "ABC6D8",
"energy": -110.33304256,
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"updated_at": "2021-11-28T01:36:21.233000Z",
"spacegroup": 123
},
{
"id": "mp-1101257",
"created_at": "2022-09-04T14:43:36.822229Z",
"structure_string": "Tm4 Pt4 O14\n1.0\n0.000000 5.100431 5.100431\n5.100431 0.000000 5.100431\n5.100431 5.100431 0.000000\nTm Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tm\n0.625000 0.625000 0.625000 Tm\n0.625000 0.125000 0.625000 Tm\n0.125000 0.625000 0.625000 Tm\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.031250 0.468750 0.468750 O\n0.781250 0.781250 0.218750 O\n0.781250 0.218750 0.218750 O\n0.468750 0.031250 0.468750 O\n0.031250 0.031250 0.468750 O\n0.031250 0.468750 0.031250 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.781250 0.218750 0.781250 O\n0.218750 0.781250 0.218750 O\n0.218750 0.218750 0.781250 O\n0.468750 0.031250 0.031250 O\n0.468750 0.468750 0.031250 O\n0.218750 0.781250 0.781250 O\n",
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"elements": [
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"volume": 265.36926754444676,
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"updated_at": "2021-11-28T01:36:16.687000Z",
"spacegroup": 227
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{
"id": "mp-1177479",
"created_at": "2022-09-04T14:43:37.114546Z",
"structure_string": "Li3 V4 Fe1 O12\n1.0\n5.042525 0.000000 0.000000\n-0.020746 5.354027 0.000000\n-0.072013 -0.696876 7.374398\nLi V Fe O\n3 4 1 12\ndirect\n0.504805 0.070729 0.212242 Li\n0.003746 0.571149 0.213046 Li\n0.497625 0.069344 0.713157 Li\n0.007458 0.010817 0.995500 V\n0.489317 0.490404 0.498412 V\n0.996702 0.993984 0.482532 V\n0.510252 0.505453 0.010247 V\n0.999209 0.580628 0.711779 Fe\n0.289996 0.781994 0.588511 O\n0.124594 0.964589 0.264838 O\n0.309212 0.155499 0.959605 O\n0.181814 0.279772 0.588892 O\n0.811358 0.268282 0.077063 O\n0.383758 0.461587 0.268124 O\n0.635295 0.459230 0.756686 O\n0.168464 0.653250 0.952963 O\n0.827541 0.664007 0.467518 O\n0.689524 0.774189 0.081772 O\n0.873145 0.956696 0.773733 O\n0.696185 0.147596 0.453780 O\n",
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"elements": [
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"formula_full": "Li3 V4 Fe1 O12",
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{
"id": "mp-1044595",
"created_at": "2022-09-04T14:43:37.147220Z",
"structure_string": "Ba6 Sn6 F33\n1.0\n3.902134 -6.758694 0.000000\n3.902134 6.758694 0.000000\n0.000000 0.000000 15.001672\nBa Sn F\n6 6 33\ndirect\n0.849740 0.813747 0.657342 Ba\n0.477949 0.080267 0.809256 Ba\n0.964007 0.150260 0.990675 Ba\n0.919733 0.397682 0.475923 Ba\n0.602318 0.522051 0.142589 Ba\n0.186253 0.035993 0.324008 Ba\n0.874727 0.636186 0.897908 Sn\n0.171584 0.464327 0.727249 Sn\n0.535673 0.707257 0.393916 Sn\n0.761459 0.125273 0.231242 Sn\n0.292743 0.828416 0.060583 Sn\n0.363814 0.238541 0.564575 Sn\n0.997070 0.724817 0.047379 F\n0.756299 0.344332 0.944735 F\n0.727747 0.002930 0.380712 F\n0.488228 0.150285 0.466529 F\n0.884815 0.951924 0.182390 F\n0.276339 0.252530 0.188165 F\n0.849715 0.337943 0.133196 F\n0.747470 0.023810 0.854831 F\n0.067109 0.115185 0.515723 F\n0.586718 0.954797 0.080270 F\n0.662057 0.511772 0.799862 F\n0.275183 0.272253 0.714046 F\n0.685716 0.688401 0.973322 F\n0.332308 0.093348 0.020936 F\n0.002685 0.314284 0.306655 F\n0.655668 0.411966 0.611402 F\n0.289353 0.782750 0.928431 F\n0.368079 0.413282 0.413603 F\n0.289911 0.726257 0.405755 F\n0.311599 0.997315 0.639988 F\n0.436346 0.710089 0.739088 F\n0.906652 0.238960 0.687603 F\n0.761040 0.667692 0.354270 F\n0.493396 0.710647 0.261765 F\n0.045203 0.631921 0.746936 F\n0.048076 0.932891 0.849056 F\n0.588034 0.243701 0.278068 F\n0.155255 0.398648 0.856401 F\n0.243393 0.844745 0.189734 F\n0.273743 0.563654 0.072422 F\n0.976190 0.723661 0.521498 F\n0.217250 0.506604 0.595098 F\n0.601352 0.756607 0.523068 F\n",
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"volume": 791.2880820042396,
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"formula_full": "Ba6 Sn6 F33",
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{
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"structure_string": "Sm2 Co18 Si4\n1.0\n-4.848772 4.848772 3.149833\n4.848772 -4.848772 3.149833\n4.848772 4.848772 -3.149833\nSm Co Si\n2 18 4\ndirect\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.250000 0.750000 0.500000 Co\n0.265954 0.436073 0.582019 Co\n0.854054 0.683935 0.417981 Co\n0.933935 0.015954 0.329881 Co\n0.395946 0.313927 0.329881 Co\n0.984046 0.066065 0.670119 Co\n0.686073 0.604054 0.670119 Co\n0.316065 0.145946 0.582019 Co\n0.563927 0.145946 0.829881 Co\n0.984046 0.313927 0.917981 Co\n0.395946 0.066065 0.082019 Co\n0.316065 0.734046 0.170119 Co\n0.854054 0.436073 0.170119 Co\n0.265954 0.683935 0.829881 Co\n0.686073 0.015954 0.082019 Co\n0.933935 0.604054 0.917981 Co\n0.563927 0.734046 0.417981 Co\n0.000000 0.000000 0.000000 Co\n0.125000 0.875000 0.750000 Si\n0.625000 0.875000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.125000 0.375000 0.250000 Si\n",
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{
"id": "mp-1185505",
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"structure_string": "Lu1 Mn1 Rh2\n1.0\n0.000000 3.202731 3.202731\n3.202731 0.000000 3.202731\n3.202731 3.202731 0.000000\nLu Mn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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