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{
"id": "mp-1228330",
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"structure_string": "Ba8 Mn6 Co2 Cl1 O22\n1.0\n2.907669 -5.033539 0.000000\n2.907669 5.033539 0.000000\n0.000000 0.000000 19.898260\nBa Mn Co Cl O\n8 6 2 1 22\ndirect\n0.000076 0.999924 0.382480 Ba\n0.000076 0.999924 0.617520 Ba\n0.000648 0.999352 0.847213 Ba\n0.000648 0.999352 0.152787 Ba\n0.333059 0.666941 0.265496 Ba\n0.333059 0.666941 0.734504 Ba\n0.333342 0.666658 0.500000 Ba\n0.669972 0.330028 0.000000 Ba\n0.667349 0.332651 0.180597 Mn\n0.667349 0.332651 0.819403 Mn\n0.666307 0.333693 0.310342 Mn\n0.666307 0.333693 0.689658 Mn\n0.666716 0.333284 0.437065 Mn\n0.666716 0.333284 0.562935 Mn\n0.334857 0.665143 0.090219 Co\n0.334857 0.665143 0.909781 Co\n0.994792 0.005208 0.000000 Cl\n0.371986 0.186564 0.251120 O\n0.813470 0.186530 0.250808 O\n0.813436 0.628014 0.251120 O\n0.371986 0.186564 0.748880 O\n0.813470 0.186530 0.749192 O\n0.813436 0.628014 0.748880 O\n0.506225 0.493775 0.127491 O\n0.508492 0.016126 0.128304 O\n0.983874 0.491508 0.128304 O\n0.506225 0.493775 0.872509 O\n0.508492 0.016126 0.871696 O\n0.983874 0.491508 0.871696 O\n0.963213 0.481509 0.375820 O\n0.518294 0.481706 0.375869 O\n0.518491 0.036787 0.375820 O\n0.963213 0.481509 0.624180 O\n0.518294 0.481706 0.624131 O\n0.518491 0.036787 0.624180 O\n0.369745 0.184901 0.500000 O\n0.815234 0.184766 0.500000 O\n0.815099 0.630255 0.500000 O\n0.310160 0.689840 0.000000 O\n",
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{
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"volume": 281.43427375491126,
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"formula_full": "Pr1 Tl2 In1 Te4",
"formula_reduced": "PrTl2InTe4",
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{
"id": "mp-772801",
"created_at": "2022-09-04T14:39:13.020007Z",
"structure_string": "Lu2 Bi2 O6\n1.0\n5.350885 -2.946659 0.000000\n5.350885 2.946659 0.000000\n3.728200 0.000000 4.838935\nLu Bi O\n2 2 6\ndirect\n0.854829 0.854829 0.854829 Lu\n0.145171 0.145171 0.145171 Lu\n0.641224 0.641224 0.641224 Bi\n0.358776 0.358776 0.358776 Bi\n0.980646 0.216259 0.546804 O\n0.546804 0.980646 0.216259 O\n0.216259 0.546804 0.980646 O\n0.783741 0.453196 0.019354 O\n0.453196 0.019354 0.783741 O\n0.019354 0.783741 0.453196 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Lu2 Bi2 O6",
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{
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{
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"created_at": "2022-09-04T14:39:13.022143Z",
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"spacegroup": 12
},
{
"id": "mp-1104855",
"created_at": "2022-09-04T14:39:13.024279Z",
"structure_string": "Yb1 Mn4 Al8\n1.0\n0.000000 0.000000 5.173352\n-4.389970 4.389970 2.586676\n-4.389970 -4.389970 2.586676\nYb Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.331760 0.668240 Al\n0.000000 0.668240 0.331760 Al\n0.668240 0.331760 0.331760 Al\n0.331760 0.668240 0.668240 Al\n0.500000 0.773541 0.226459 Al\n0.500000 0.226459 0.773541 Al\n0.726459 0.773541 0.773541 Al\n0.273541 0.226459 0.226459 Al\n",
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],
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"density": 5.068595826774926,
"density_atomic": 0.06519559040721937,
"volume": 199.39998884587843,
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"formula_full": "Yb1 Mn4 Al8",
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"formula_anonymous": "AB4C8",
"energy": -71.77276707,
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"spacegroup": 139
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{
"id": "mp-553025",
"created_at": "2022-09-04T14:39:13.030222Z",
"structure_string": "Ca2 Bi2 Cl2 O4\n1.0\n4.171462 0.000000 0.000000\n0.000000 6.513398 0.000000\n0.000000 1.996947 7.566403\nCa Bi Cl O\n2 2 2 4\ndirect\n0.250000 0.670650 0.078758 Ca\n0.750000 0.329350 0.921242 Ca\n0.250000 0.675743 0.592851 Bi\n0.750000 0.324257 0.407149 Bi\n0.250000 0.055550 0.184969 Cl\n0.750000 0.944450 0.815031 Cl\n0.750000 0.529104 0.598058 O\n0.250000 0.470896 0.401942 O\n0.750000 0.511356 0.142805 O\n0.250000 0.488644 0.857195 O\n",
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"volume": 205.5821374155057,
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"formula_full": "Ca2 Bi2 Cl2 O4",
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"formula_anonymous": "ABCD2",
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{
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"structure_string": "Cu4 Te4 O16\n1.0\n4.782546 -0.032451 0.000000\n-0.037934 5.600994 0.000000\n0.000000 0.000000 10.465388\nCu Te O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.467929 0.206158 0.751210 Te\n0.032071 0.293842 0.251210 Te\n0.967929 0.706158 0.748790 Te\n0.532071 0.793842 0.248790 Te\n0.295222 0.229166 0.918146 O\n0.704778 0.770834 0.081854 O\n0.660325 0.241107 0.592855 O\n0.795222 0.729166 0.581854 O\n0.789376 0.032218 0.330886 O\n0.774620 0.532627 0.319708 O\n0.289376 0.532218 0.169114 O\n0.725380 0.967373 0.819708 O\n0.710624 0.467782 0.830886 O\n0.160325 0.741107 0.907145 O\n0.210624 0.967782 0.669114 O\n0.339675 0.758893 0.407145 O\n0.225380 0.467373 0.680292 O\n0.204778 0.270834 0.418146 O\n0.839675 0.258893 0.092855 O\n0.274620 0.032627 0.180292 O\n",
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{
"id": "mp-1069613",
"created_at": "2022-09-04T14:39:13.035099Z",
"structure_string": "Er2 Bi1 O2\n1.0\n-1.926625 1.926625 6.742918\n1.926625 -1.926625 6.742918\n1.926625 1.926625 -6.742918\nEr Bi O\n2 1 2\ndirect\n0.669392 0.669392 0.000000 Er\n0.330608 0.330608 0.000000 Er\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Ca3 As1 P1\n1.0\n5.333899 0.000000 0.000000\n0.000000 5.333899 0.000000\n0.000000 0.000000 5.333899\nCa As P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 P\n",
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{
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"created_at": "2022-09-04T14:39:13.041604Z",
"structure_string": "Li4 Zr12 H72 N16 F76\n1.0\n13.339963 0.000000 0.000000\n0.000000 11.569223 0.000000\n0.000000 4.506640 12.010247\nLi Zr H N F\n4 12 72 16 76\ndirect\n0.122638 0.248611 0.247487 Li\n0.622638 0.251389 0.252513 Li\n0.377362 0.748611 0.747487 Li\n0.877362 0.751389 0.752513 Li\n0.126361 0.583033 0.761073 Zr\n0.374229 0.771696 0.250944 Zr\n0.874229 0.728304 0.249056 Zr\n0.125771 0.271696 0.750944 Zr\n0.126589 0.912624 0.735000 Zr\n0.373639 0.083033 0.261073 Zr\n0.626361 0.916967 0.738927 Zr\n0.373411 0.412624 0.235000 Zr\n0.873411 0.087376 0.265000 Zr\n0.625771 0.228304 0.749056 Zr\n0.626589 0.587376 0.765000 Zr\n0.873639 0.416967 0.238927 Zr\n0.620137 0.079658 0.009625 H\n0.131337 0.054204 0.994728 H\n0.593101 0.561648 0.113739 H\n0.117466 0.430763 0.357166 H\n0.563740 0.540454 0.398158 H\n0.434563 0.173061 0.604424 H\n0.562905 0.957795 0.104400 H\n0.875638 0.866905 0.521585 H\n0.870284 0.319934 0.011511 H\n0.348595 0.064707 0.611560 H\n0.129716 0.680066 0.988489 H\n0.188414 0.711300 0.092647 H\n0.379863 0.920342 0.990375 H\n0.810855 0.038832 0.890553 H\n0.651405 0.935293 0.388440 H\n0.945231 0.208001 0.594935 H\n0.629716 0.819934 0.511511 H\n0.906899 0.061648 0.613739 H\n0.937095 0.457795 0.604400 H\n0.882534 0.569237 0.642834 H\n0.936260 0.040454 0.898158 H\n0.118544 0.822303 0.507162 H\n0.879863 0.579658 0.509625 H\n0.811586 0.288700 0.907353 H\n0.617466 0.069237 0.142834 H\n0.445231 0.291999 0.905065 H\n0.677166 0.670197 0.112498 H\n0.054769 0.791999 0.405065 H\n0.688293 0.968880 0.103667 H\n0.379022 0.865853 0.513828 H\n0.822834 0.170197 0.612498 H\n0.868663 0.945796 0.005272 H\n0.065437 0.673061 0.104424 H\n0.311586 0.211300 0.592647 H\n0.376343 0.585255 0.613055 H\n0.370284 0.180066 0.488489 H\n0.436260 0.459546 0.601842 H\n0.120978 0.365853 0.013828 H\n0.406899 0.438352 0.886261 H\n0.124362 0.133095 0.478415 H\n0.631337 0.445796 0.505272 H\n0.151405 0.564707 0.111560 H\n0.879022 0.634147 0.986172 H\n0.623657 0.414745 0.386945 H\n0.811707 0.468880 0.603667 H\n0.375638 0.633095 0.978415 H\n0.322834 0.329803 0.887502 H\n0.188293 0.531120 0.396333 H\n0.381456 0.322303 0.007162 H\n0.177166 0.829803 0.387502 H\n0.565437 0.826939 0.395576 H\n0.437095 0.042205 0.895600 H\n0.310855 0.461168 0.609447 H\n0.554769 0.708001 0.094935 H\n0.689145 0.538832 0.390553 H\n0.311707 0.031120 0.896333 H\n0.624362 0.366905 0.021585 H\n0.368663 0.554204 0.494728 H\n0.123657 0.085255 0.113055 H\n0.848595 0.435293 0.888440 H\n0.620978 0.134147 0.486172 H\n0.189145 0.961168 0.109447 H\n0.063740 0.959546 0.101842 H\n0.876343 0.914745 0.886945 H\n0.618544 0.677697 0.992838 H\n0.093101 0.938352 0.386261 H\n0.062905 0.542205 0.395600 H\n0.688414 0.788700 0.407353 H\n0.934563 0.326939 0.895576 H\n0.120137 0.420342 0.490375 H\n0.382534 0.930763 0.857166 H\n0.881456 0.177697 0.492838 H\n0.126672 0.015961 0.080093 N\n0.110778 0.846000 0.421362 N\n0.622231 0.019020 0.090311 N\n0.373328 0.515961 0.580093 N\n0.133728 0.656892 0.074490 N\n0.877769 0.519020 0.590311 N\n0.873328 0.984039 0.919907 N\n0.866272 0.343108 0.925510 N\n0.377769 0.980980 0.909689 N\n0.889222 0.154000 0.578638 N\n0.122231 0.480980 0.409689 N\n0.610778 0.654000 0.078638 N\n0.633728 0.843108 0.425510 N\n0.389222 0.346000 0.921362 N\n0.626672 0.484039 0.419907 N\n0.366272 0.156892 0.574490 N\n0.620342 0.486524 0.938643 F\n0.272859 0.632471 0.751187 F\n0.521490 0.183397 0.878270 F\n0.720717 0.087363 0.276720 F\n0.373668 0.606024 0.211746 F\n0.782488 0.588912 0.224425 F\n0.779283 0.587363 0.776720 F\n0.478510 0.816603 0.121730 F\n0.021490 0.316603 0.621730 F\n0.633401 0.581423 0.609595 F\n0.879658 0.986524 0.438643 F\n0.866599 0.081423 0.109595 F\n0.021030 0.371525 0.238664 F\n0.770794 0.828079 0.134550 F\n0.889085 0.719842 0.932044 F\n0.610915 0.219842 0.432044 F\n0.727623 0.185619 0.879376 F\n0.526283 0.410285 0.234135 F\n0.772377 0.685619 0.379376 F\n0.035816 0.407929 0.782908 F\n0.876292 0.219580 0.351990 F\n0.129748 0.216934 0.419954 F\n0.478970 0.871525 0.738664 F\n0.026283 0.089715 0.265865 F\n0.217512 0.411088 0.775575 F\n0.370252 0.716934 0.919954 F\n0.772859 0.867529 0.748813 F\n0.110915 0.280158 0.067956 F\n0.520931 0.331048 0.636990 F\n0.279283 0.912637 0.723280 F\n0.870252 0.783066 0.580046 F\n0.873668 0.893976 0.288254 F\n0.727141 0.367529 0.248813 F\n0.473717 0.589715 0.765865 F\n0.282488 0.911088 0.275575 F\n0.227623 0.314381 0.620624 F\n0.372062 0.222632 0.346081 F\n0.631753 0.014993 0.566931 F\n0.717512 0.088912 0.724425 F\n0.978510 0.683397 0.378270 F\n0.389085 0.780158 0.567956 F\n0.868247 0.514993 0.066931 F\n0.229206 0.171921 0.865450 F\n0.626332 0.393976 0.788254 F\n0.627938 0.777368 0.653919 F\n0.378866 0.073224 0.106564 F\n0.020931 0.168952 0.863010 F\n0.964184 0.592071 0.217092 F\n0.623708 0.719580 0.851990 F\n0.133401 0.918577 0.890405 F\n0.379658 0.513476 0.061357 F\n0.521030 0.128475 0.261336 F\n0.872062 0.277368 0.153919 F\n0.729206 0.328079 0.634550 F\n0.368247 0.985007 0.433069 F\n0.127938 0.722632 0.846081 F\n0.227141 0.132471 0.251187 F\n0.270794 0.671921 0.365450 F\n0.376292 0.280420 0.148010 F\n0.366599 0.418577 0.390405 F\n0.629748 0.283066 0.080046 F\n0.535816 0.092071 0.717092 F\n0.979069 0.831048 0.136990 F\n0.123708 0.780420 0.648010 F\n0.121134 0.573224 0.606564 F\n0.878866 0.426776 0.393436 F\n0.120342 0.013476 0.561357 F\n0.126332 0.106024 0.711746 F\n0.978970 0.628475 0.761336 F\n0.131753 0.485007 0.933069 F\n0.464184 0.907929 0.282908 F\n0.973717 0.910285 0.734135 F\n0.272377 0.814381 0.120624 F\n0.479069 0.668952 0.363010 F\n0.220717 0.412637 0.223280 F\n0.621134 0.926776 0.893436 F\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Li",
"Zr",
"H",
"N",
"F"
],
"chemical_system": "F-H-Li-N-Zr",
"density": 2.5648450527267164,
"density_atomic": 0.09710950685812166,
"volume": 1853.5775314252446,
"volume_molar": 6.201391557675637,
"formula_full": "Li4 Zr12 H72 N16 F76",
"formula_reduced": "LiZr3H18N4F19",
"formula_anonymous": "AB3C4D18E19",
"energy": -1035.60955149,
"energy_per_atom": -5.7533863971666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -994.72155149,
"band_gap": 6.3872,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0333114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.578000Z",
"spacegroup": 14
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}