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{
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{
"id": "mp-676932",
"created_at": "2022-09-04T14:40:30.513566Z",
"structure_string": "Sr2 Li2 Eu2 Te2 O12\n1.0\n5.808376 0.000000 0.000000\n0.000000 5.657582 0.000000\n0.000000 5.595457 7.861589\nSr Li Eu Te O\n2 2 2 2 12\ndirect\n0.292185 0.742453 0.249874 Sr\n0.707815 0.742453 0.749874 Sr\n0.254954 0.501103 0.999162 Li\n0.745046 0.501103 0.499162 Li\n0.807013 0.261436 0.247879 Eu\n0.192987 0.261436 0.747879 Eu\n0.747741 0.999968 0.000172 Te\n0.252259 0.999968 0.500172 Te\n0.780403 0.171366 0.758585 O\n0.018858 0.761723 0.041669 O\n0.051675 0.308214 0.464593 O\n0.566679 0.670011 0.047225 O\n0.533230 0.226536 0.451429 O\n0.271973 0.857191 0.739412 O\n0.219597 0.171366 0.258585 O\n0.981142 0.761723 0.541669 O\n0.948325 0.308214 0.964593 O\n0.433321 0.670011 0.547225 O\n0.466770 0.226536 0.951429 O\n0.728027 0.857191 0.239412 O\n",
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"formula_full": "Sr2 Li2 Eu2 Te2 O12",
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"updated_at": "2021-11-28T01:35:02.337000Z",
"spacegroup": 7
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{
"id": "mp-28496",
"created_at": "2022-09-04T14:41:12.136353Z",
"structure_string": "K8 U4 Cl20\n1.0\n8.155938 0.000000 0.000000\n0.000000 8.812940 0.000000\n0.000000 0.000000 13.044112\nK U Cl\n8 4 20\ndirect\n0.950120 0.004805 0.829250 K\n0.450120 0.995195 0.670750 K\n0.049880 0.504805 0.170750 K\n0.549880 0.495195 0.329250 K\n0.049880 0.995195 0.170750 K\n0.549880 0.004805 0.329250 K\n0.950120 0.495195 0.829250 K\n0.450120 0.504805 0.670750 K\n0.569742 0.750000 0.002777 U\n0.069742 0.250000 0.497223 U\n0.430258 0.250000 0.997223 U\n0.930258 0.750000 0.502777 U\n0.337343 0.958879 0.921006 Cl\n0.837343 0.041121 0.578994 Cl\n0.662657 0.458879 0.078994 Cl\n0.162657 0.541121 0.421006 Cl\n0.662657 0.041121 0.078994 Cl\n0.162657 0.958879 0.421006 Cl\n0.337343 0.541121 0.921006 Cl\n0.837343 0.458879 0.578994 Cl\n0.372192 0.750000 0.177399 Cl\n0.872192 0.250000 0.322601 Cl\n0.627808 0.250000 0.822601 Cl\n0.127808 0.750000 0.677399 Cl\n0.080794 0.250000 0.993013 Cl\n0.580794 0.750000 0.506987 Cl\n0.919206 0.750000 0.006987 Cl\n0.419206 0.250000 0.493013 Cl\n0.663113 0.750000 0.796750 Cl\n0.163113 0.250000 0.703250 Cl\n0.336887 0.250000 0.203250 Cl\n0.836887 0.750000 0.296750 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"U",
"Cl"
],
"chemical_system": "Cl-K-U",
"density": 3.4960581371876422,
"density_atomic": 0.034130349075305384,
"volume": 937.5819722615503,
"volume_molar": 17.644533159367096,
"formula_full": "K8 U4 Cl20",
"formula_reduced": "K2UCl5",
"formula_anonymous": "AB2C5",
"energy": -163.17847781,
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"updated_at": "2021-11-28T01:35:14.342000Z",
"spacegroup": 62
},
{
"id": "mp-672234",
"created_at": "2022-09-04T14:43:59.913119Z",
"structure_string": "N4\n1.0\n5.577698 0.000000 0.000000\n0.000000 5.577698 0.000000\n0.000000 0.000000 5.577698\nN\n4\ndirect\n0.471208 0.971208 0.528792 N\n0.971208 0.528792 0.471208 N\n0.028792 0.028792 0.028792 N\n0.528792 0.471208 0.971208 N\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "N",
"density": 0.5361421203459383,
"density_atomic": 0.02305127772568755,
"volume": 173.52617271807617,
"volume_molar": 26.12497594130816,
"formula_full": "N4",
"formula_reduced": "N",
"formula_anonymous": "A",
"energy": -12.49627799,
"energy_per_atom": -3.1240694975,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:08.563000Z",
"spacegroup": 198
},
{
"id": "mp-1348445",
"created_at": "2022-09-04T14:44:57.535694Z",
"structure_string": "Al6 Co6 O18\n1.0\n2.707240 -4.689077 0.000000\n2.707240 4.689077 0.000000\n0.000000 0.000000 11.557588\nAl Co O\n6 6 18\ndirect\n0.666667 0.333333 0.249685 Al\n0.333333 0.666667 0.749685 Al\n0.666667 0.333333 0.749685 Al\n0.333333 0.666667 0.249685 Al\n0.000000 0.000000 0.765137 Al\n0.000000 0.000000 0.265137 Al\n0.672489 0.000000 0.500800 Co\n0.672489 0.672489 0.000800 Co\n0.000000 0.327511 0.000800 Co\n0.000000 0.672489 0.500800 Co\n0.327511 0.327511 0.500800 Co\n0.327511 0.000000 0.000800 Co\n0.666667 0.333333 0.021711 O\n0.333333 0.666667 0.521711 O\n0.666667 0.333333 0.521711 O\n0.333333 0.666667 0.021711 O\n0.000000 0.000000 0.945156 O\n0.000000 0.000000 0.445156 O\n0.373535 0.000000 0.829678 O\n0.373535 0.373535 0.329678 O\n0.000000 0.626465 0.329678 O\n0.000000 0.373535 0.829678 O\n0.626465 0.626465 0.829678 O\n0.626465 0.000000 0.329678 O\n0.310155 0.000000 0.176827 O\n0.310155 0.310155 0.676827 O\n0.000000 0.689845 0.676827 O\n0.000000 0.310155 0.176827 O\n0.689845 0.689845 0.176827 O\n0.689845 0.000000 0.676827 O\n",
"nsites": 30,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.5468596082602515,
"density_atomic": 0.1022374308823456,
"volume": 293.4346035604501,
"volume_molar": 5.890348288319426,
"formula_full": "Al6 Co6 O18",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -217.4105705,
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"energy_uncorrected": -195.2165705,
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"updated_at": "2021-11-28T01:36:52.056000Z",
"spacegroup": 185
},
{
"id": "mp-1076439",
"created_at": "2022-09-04T14:39:49.253815Z",
"structure_string": "Ba4 Co4 O10\n1.0\n-2.828766 2.845590 8.715859\n2.828766 -2.845590 8.715859\n2.828766 2.845590 -8.715859\nBa Co O\n4 4 10\ndirect\n0.885257 0.384287 0.492263 Ba\n0.114743 0.607006 0.499029 Ba\n0.392023 0.884287 0.499029 Ba\n0.607977 0.107006 0.492263 Ba\n0.000000 0.996079 0.996079 Co\n0.500000 0.496079 0.996079 Co\n0.816796 0.773091 0.089887 Co\n0.183204 0.273091 0.956295 Co\n0.750933 0.749611 0.495898 O\n0.249067 0.744964 0.998678 O\n0.753714 0.249611 0.998678 O\n0.246286 0.244964 0.495898 O\n0.826167 0.836632 0.967965 O\n0.173833 0.141798 0.010464 O\n0.368666 0.336632 0.010464 O\n0.631334 0.641798 0.967965 O\n0.897174 0.102532 0.499706 O\n0.102826 0.602532 0.205358 O\n",
"nsites": 18,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.591873690185713,
"density_atomic": 0.06414059266150761,
"volume": 280.6335154243477,
"volume_molar": 9.388969621439184,
"formula_full": "Ba4 Co4 O10",
"formula_reduced": "Ba2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -122.67110562,
"energy_per_atom": -6.815061423333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:44.014000Z",
"spacegroup": 46
},
{
"id": "mp-510271",
"created_at": "2022-09-04T14:45:57.354471Z",
"structure_string": "Co4 H48 Br8 O24\n1.0\n-3.015004 5.103351 -2.918871\n0.544297 10.023339 21.203628\n6.559739 -0.028987 -0.798789\nCo H Br O\n4 48 8 24\ndirect\n0.000054 0.500163 0.500100 Co\n0.499947 0.749823 0.249885 Co\n0.999937 0.999823 0.999894 Co\n0.500061 0.250187 0.750115 Co\n0.141213 0.205265 0.063990 H\n0.641082 0.455336 0.814238 H\n0.140956 0.705231 0.564200 H\n0.641109 0.955143 0.314042 H\n0.358749 0.044746 0.685993 H\n0.858914 0.294853 0.435996 H\n0.359040 0.544760 0.185736 H\n0.858927 0.794663 0.935814 H\n0.083986 0.137616 0.053547 H\n0.583786 0.387699 0.803867 H\n0.083866 0.637593 0.553784 H\n0.584016 0.887473 0.303483 H\n0.416045 0.112405 0.696423 H\n0.915955 0.362513 0.446507 H\n0.416149 0.612404 0.196220 H\n0.916190 0.862292 0.946174 H\n0.329716 0.067027 0.349040 H\n0.829600 0.317293 0.098885 H\n0.328994 0.567037 0.848268 H\n0.829038 0.816801 0.598439 H\n0.781496 0.182933 0.012305 H\n0.281527 0.433185 0.762155 H\n0.781253 0.682945 0.512041 H\n0.281253 0.932641 0.262075 H\n0.170453 0.182974 0.401088 H\n0.671004 0.433196 0.151661 H\n0.170952 0.682951 0.901627 H\n0.670233 0.932715 0.650994 H\n0.718474 0.067100 0.737735 H\n0.218803 0.317338 0.487913 H\n0.718776 0.567053 0.238080 H\n0.218435 0.816802 0.987719 H\n0.416834 0.054854 0.161136 H\n0.916975 0.305054 0.911128 H\n0.416962 0.554754 0.661022 H\n0.916949 0.804559 0.411112 H\n0.606358 0.195239 0.112299 H\n0.106428 0.445457 0.862265 H\n0.606250 0.695252 0.612298 H\n0.106078 0.945011 0.361937 H\n0.083089 0.195169 0.588855 H\n0.583062 0.445442 0.338923 H\n0.083022 0.695234 0.088940 H\n0.583115 0.944933 0.838892 H\n0.893683 0.054772 0.637934 H\n0.393889 0.304988 0.387849 H\n0.893825 0.554745 0.137903 H\n0.393485 0.804535 0.887522 H\n0.795100 0.039104 0.244318 Br\n0.295024 0.289380 0.993657 Br\n0.794738 0.539398 0.744832 Br\n0.294667 0.789319 0.493903 Br\n0.704922 0.210799 0.506345 Br\n0.205331 0.460758 0.255268 Br\n0.705356 0.710559 0.006009 Br\n0.204866 0.960730 0.755580 Br\n0.062271 0.175384 0.113040 O\n0.562051 0.425470 0.863278 O\n0.062083 0.675349 0.613312 O\n0.562060 0.925229 0.362850 O\n0.437846 0.074629 0.637098 O\n0.937824 0.324764 0.387022 O\n0.438035 0.574653 0.136767 O\n0.937832 0.824524 0.886646 O\n0.280689 0.060981 0.183467 O\n0.780819 0.311295 0.933333 O\n0.280625 0.561078 0.682779 O\n0.780592 0.810777 0.432930 O\n0.621987 0.188993 0.969784 O\n0.122003 0.439228 0.719711 O\n0.621683 0.688901 0.469687 O\n0.121659 0.938598 0.219425 O\n0.219311 0.189031 0.566656 O\n0.719466 0.439245 0.317173 O\n0.219319 0.688903 0.067113 O\n0.719170 0.938671 0.816552 O\n0.878007 0.061063 0.780415 O\n0.378344 0.311333 0.530396 O\n0.878366 0.561100 0.280517 O\n0.377962 0.810779 0.030087 O\n",
"nsites": 84,
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"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.34361052487118,
"density_atomic": 0.09068384014847052,
"volume": 926.2951355221888,
"volume_molar": 6.640809156449878,
"formula_full": "Co4 H48 Br8 O24",
"formula_reduced": "CoH12(BrO3)2",
"formula_anonymous": "AB2C6D12",
"energy": -424.63095453,
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"updated_at": "2021-11-28T01:37:08.199000Z",
"spacegroup": 12
},
{
"id": "mp-1174526",
"created_at": "2022-09-04T14:44:17.387518Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.481145 7.559158 0.000000\n-1.481145 7.559158 0.000000\n0.000000 7.134788 9.702581\nLi Mn Co O\n7 2 3 12\ndirect\n0.490898 0.490898 0.263202 Li\n0.845856 0.845856 0.722044 Li\n0.154144 0.154144 0.277956 Li\n0.509102 0.509102 0.736798 Li\n0.171773 0.171773 0.731224 Li\n0.828227 0.828227 0.268776 Li\n0.500000 0.500000 0.500000 Li\n0.165681 0.165681 0.999517 Mn\n0.834319 0.834319 0.000483 Mn\n0.160777 0.160777 0.498999 Co\n0.500000 0.500000 0.000000 Co\n0.839223 0.839223 0.501001 Co\n0.674373 0.674373 0.888252 O\n0.984819 0.984819 0.381596 O\n0.328307 0.328307 0.895362 O\n0.667383 0.667383 0.380927 O\n0.320896 0.320896 0.389355 O\n0.988530 0.988530 0.887552 O\n0.332617 0.332617 0.619073 O\n0.671693 0.671693 0.104638 O\n0.015181 0.015181 0.618404 O\n0.325627 0.325627 0.111748 O\n0.011470 0.011470 0.112448 O\n0.679104 0.679104 0.610645 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.029785437197794,
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"volume": 217.26425090390384,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.20323271,
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},
{
"id": "mp-753457",
"created_at": "2022-09-04T14:41:21.186055Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.780169 0.000000 0.000000\n-0.807074 6.065084 0.000000\n-0.910250 -1.050054 6.003478\nLi Mn O F\n4 3 1 11\ndirect\n0.990261 0.996964 0.021998 Li\n0.122043 0.602236 0.326375 Li\n0.293238 0.094005 0.607253 Li\n0.418320 0.727921 0.862967 Li\n0.595759 0.363161 0.151178 Mn\n0.712941 0.865370 0.405697 Mn\n0.896779 0.418052 0.682871 Mn\n0.775771 0.571608 0.406491 O\n0.903375 0.297072 0.111779 F\n0.688109 0.845118 0.076891 F\n0.352290 0.542677 0.147111 F\n0.899423 0.102242 0.712339 F\n0.593564 0.151929 0.396924 F\n0.460245 0.817294 0.579858 F\n0.064764 0.925159 0.352106 F\n0.625100 0.449338 0.804331 F\n0.170996 0.391219 0.562330 F\n0.374848 0.128902 0.952623 F\n0.062172 0.709732 0.838877 F\n",
"nsites": 19,
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"formula_full": "Li4 Mn3 O1 F11",
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{
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{
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}