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{
"id": "mp-1344248",
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"structure_string": "Ca1 Cr2 P4 O14\n1.0\n-6.349521 0.000000 0.000000\n2.381735 5.976892 0.000000\n-0.106179 -0.811036 -7.076513\nCa Cr P O\n1 2 4 14\ndirect\n0.694421 0.714738 0.378779 Ca\n0.741500 0.129995 0.799709 Cr\n0.254327 0.874418 0.198759 Cr\n0.849476 0.664640 0.880552 P\n0.154064 0.334533 0.114604 P\n0.747482 0.214943 0.383157 P\n0.257744 0.789887 0.616606 P\n0.938545 0.748875 0.088923 O\n0.047694 0.256214 0.917465 O\n0.743392 0.815562 0.803997 O\n0.266319 0.183399 0.182084 O\n0.694296 0.416885 0.868877 O\n0.316155 0.584753 0.139402 O\n0.368785 0.631535 0.541563 O\n0.644865 0.379799 0.455444 O\n0.846112 0.122998 0.539064 O\n0.126374 0.842468 0.452263 O\n0.949964 0.337069 0.252687 O\n0.412287 0.003549 0.737873 O\n0.587843 0.001540 0.256841 O\n0.061532 0.665174 0.756039 O\n",
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{
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"structure_string": "Sm1 Cu1 Ge1\n1.0\n2.134849 -3.697668 0.000000\n2.134849 3.697668 0.000000\n0.000000 0.000000 3.861626\nSm Cu Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sm\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Ge\n",
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"formula_full": "Sm1 Cu1 Ge1",
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"spacegroup": 187
},
{
"id": "mp-1222470",
"created_at": "2022-09-04T14:39:34.538200Z",
"structure_string": "Lu1 Al7 Fe5\n1.0\n-2.500794 4.284695 4.310561\n2.500794 -4.284695 4.310561\n2.500794 4.284695 -4.310561\nLu Al Fe\n1 7 5\ndirect\n0.005037 0.000000 0.005037 Lu\n0.660791 0.000000 0.660791 Al\n0.338087 0.000000 0.338087 Al\n0.333718 0.341765 0.991953 Al\n0.650188 0.658235 0.991953 Al\n0.775007 0.500000 0.275007 Al\n0.794771 0.290289 0.504482 Al\n0.214192 0.709711 0.504482 Al\n0.499363 0.498124 0.496209 Fe\n0.499363 0.003154 0.001239 Fe\n0.998085 0.996846 0.496209 Fe\n0.998085 0.501876 0.001239 Fe\n0.233312 0.500000 0.733312 Fe\n",
"nsites": 13,
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"volume": 184.75305057773454,
"volume_molar": 8.558529818603976,
"formula_full": "Lu1 Al7 Fe5",
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"formula_anonymous": "AB5C7",
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"spacegroup": 44
},
{
"id": "mp-765980",
"created_at": "2022-09-04T14:39:34.621162Z",
"structure_string": "Li8 Cu2 Si4 O14\n1.0\n2.724257 6.595956 0.000000\n-2.724257 6.595956 0.000000\n0.000000 0.513041 8.137890\nLi Cu Si O\n8 2 4 14\ndirect\n0.413541 0.735227 0.123215 Li\n0.735227 0.413541 0.623215 Li\n0.536379 0.879831 0.406402 Li\n0.879831 0.536379 0.906402 Li\n0.428663 0.127962 0.053834 Li\n0.127962 0.428663 0.553834 Li\n0.814874 0.181735 0.980565 Li\n0.181734 0.814874 0.480565 Li\n0.017204 0.683031 0.203471 Cu\n0.683031 0.017204 0.703471 Cu\n0.967048 0.309407 0.259910 Si\n0.309407 0.967048 0.759910 Si\n0.599979 0.249764 0.330428 Si\n0.249764 0.599979 0.830428 Si\n0.843311 0.219018 0.393425 O\n0.219018 0.843311 0.893425 O\n0.792126 0.428180 0.094796 O\n0.428180 0.792126 0.594796 O\n0.281000 0.049012 0.226773 O\n0.049012 0.281000 0.726773 O\n0.914201 0.540762 0.357772 O\n0.540762 0.914201 0.857772 O\n0.532257 0.143499 0.481343 O\n0.143499 0.532257 0.981343 O\n0.705844 0.071232 0.165907 O\n0.071232 0.705844 0.665907 O\n0.336566 0.567364 0.292478 O\n0.567364 0.336566 0.792478 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cu-Li-O-Si",
"density": 2.946524049957324,
"density_atomic": 0.09573933246741327,
"volume": 292.46078156572,
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"formula_full": "Li8 Cu2 Si4 O14",
"formula_reduced": "Li4CuSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -186.02245371,
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"spacegroup": 9
},
{
"id": "mp-779008",
"created_at": "2022-09-04T14:39:34.516908Z",
"structure_string": "Li16 Mn12 O32\n1.0\n5.864481 -5.908389 0.000000\n5.864481 5.908389 0.000000\n-0.088143 0.000000 8.324268\nLi Mn O\n16 12 32\ndirect\n0.804344 0.011430 0.769374 Li\n0.988570 0.195656 0.230626 Li\n0.723926 0.000000 0.276074 Li\n0.856198 0.387801 0.388778 Li\n0.612199 0.143802 0.611222 Li\n0.500000 0.500000 0.500000 Li\n0.387801 0.388778 0.856198 Li\n0.611222 0.612199 0.143802 Li\n0.195656 0.230626 0.988570 Li\n0.769374 0.804344 0.011430 Li\n0.276074 0.723926 0.000000 Li\n0.000000 0.276074 0.723926 Li\n0.388778 0.856198 0.387801 Li\n0.143802 0.611222 0.612199 Li\n0.011430 0.769374 0.804344 Li\n0.230626 0.988570 0.195656 Li\n0.993611 0.500000 0.006389 Mn\n0.500000 0.006389 0.993611 Mn\n0.742081 0.257918 0.000000 Mn\n0.257919 0.000000 0.742082 Mn\n0.749986 0.506401 0.754722 Mn\n0.493599 0.250014 0.245278 Mn\n0.250014 0.245278 0.493599 Mn\n0.754722 0.749986 0.506401 Mn\n0.245278 0.493599 0.250014 Mn\n0.506401 0.754722 0.749986 Mn\n0.000000 0.742081 0.257919 Mn\n0.006389 0.993611 0.500000 Mn\n0.970214 0.270198 0.007699 O\n0.729802 0.029786 0.992301 O\n0.007533 0.506050 0.242719 O\n0.493950 0.992467 0.757281 O\n0.983556 0.517340 0.778426 O\n0.482660 0.016444 0.221574 O\n0.724369 0.251129 0.232854 O\n0.748871 0.275631 0.767146 O\n0.992301 0.729802 0.029786 O\n0.270198 0.007699 0.970214 O\n0.752182 0.522550 0.530749 O\n0.477450 0.247818 0.469251 O\n0.506050 0.242719 0.007533 O\n0.757281 0.493950 0.992467 O\n0.251129 0.232854 0.724369 O\n0.767146 0.748871 0.275631 O\n0.747279 0.747279 0.747279 O\n0.252721 0.252721 0.252721 O\n0.469251 0.477450 0.247818 O\n0.522550 0.530749 0.752182 O\n0.778426 0.983556 0.517340 O\n0.016444 0.221574 0.482660 O\n0.530749 0.752182 0.522550 O\n0.247818 0.469251 0.477450 O\n0.221574 0.482660 0.016444 O\n0.517340 0.778426 0.983556 O\n0.232854 0.724369 0.251129 O\n0.275631 0.767146 0.748871 O\n0.992467 0.757281 0.493950 O\n0.242719 0.007533 0.506050 O\n0.029786 0.992301 0.729802 O\n0.007699 0.970214 0.270198 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.691150643778883,
"density_atomic": 0.10401034486016807,
"volume": 576.8656962022792,
"volume_molar": 5.789944036909205,
"formula_full": "Li16 Mn12 O32",
"formula_reduced": "Li4Mn3O8",
"formula_anonymous": "A3B4C8",
"energy": -424.50526816,
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"updated_at": "2021-11-28T01:34:25.259000Z",
"spacegroup": 155
},
{
"id": "mp-1022923",
"created_at": "2022-09-04T14:39:34.523635Z",
"structure_string": "Y1 Mg6 Zr1\n1.0\n4.237344 -4.759069 0.000000\n4.237344 4.759069 0.000000\n0.000000 0.000000 4.707327\nY Mg Zr\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.759258 0.759258 0.000000 Mg\n0.240742 0.240742 0.000000 Mg\n0.756941 0.243059 0.000000 Mg\n0.243059 0.756941 0.000000 Mg\n0.000000 0.000000 0.500000 Zr\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.850973094087274,
"density_atomic": 0.04213760997006108,
"volume": 189.8541470596939,
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"formula_full": "Y1 Mg6 Zr1",
"formula_reduced": "YMg6Zr",
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"energy": -24.71064839,
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"spacegroup": 65
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{
"id": "mp-1200155",
"created_at": "2022-09-04T14:39:34.525150Z",
"structure_string": "Cu5 H14 S2 O18\n1.0\n-0.029522 0.041636 -5.621541\n6.083062 -0.477855 -0.219573\n-0.463057 -10.957500 2.583885\nCu H S O\n5 14 2 18\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500178 0.249471 0.998757 Cu\n0.499823 0.750529 0.001243 Cu\n0.000000 0.500000 0.500000 Cu\n0.848767 0.254131 0.823662 H\n0.151233 0.745869 0.176338 H\n0.748448 0.504075 0.170276 H\n0.251552 0.495925 0.829724 H\n0.767770 0.004005 0.165729 H\n0.232230 0.995995 0.834271 H\n0.132378 0.874366 0.418303 H\n0.867622 0.125634 0.581697 H\n0.266620 0.838295 0.564946 H\n0.733380 0.161705 0.435054 H\n0.659107 0.757231 0.362070 H\n0.340893 0.242769 0.637930 H\n0.556157 0.517211 0.367597 H\n0.443843 0.482789 0.632403 H\n0.297855 0.171801 0.280801 S\n0.702145 0.828199 0.719199 S\n0.840737 0.259984 0.909360 O\n0.159263 0.740016 0.090640 O\n0.712075 0.499985 0.080835 O\n0.287925 0.500015 0.919165 O\n0.715846 0.996325 0.076012 O\n0.284154 0.003675 0.923988 O\n0.256949 0.230037 0.147418 O\n0.743051 0.769963 0.852582 O\n0.099190 0.024648 0.297383 O\n0.900810 0.975352 0.702617 O\n0.295070 0.375516 0.350420 O\n0.704930 0.624484 0.649580 O\n0.542250 0.051998 0.323621 O\n0.457750 0.948002 0.676379 O\n0.148618 0.776601 0.493455 O\n0.851382 0.223399 0.506545 O\n0.707541 0.599383 0.363183 O\n0.292459 0.400617 0.636817 O\n",
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"formula_full": "Cu5 H14 S2 O18",
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"spacegroup": 2
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{
"id": "mp-977413",
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"structure_string": "Ho1 Cd1 Hg2\n1.0\n0.000000 3.601855 3.601855\n3.601855 0.000000 3.601855\n3.601855 3.601855 0.000000\nHo Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 12.05601900184346,
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"formula_full": "Ho1 Cd1 Hg2",
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"updated_at": "2021-11-28T01:34:29.550000Z",
"spacegroup": 225
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{
"id": "mp-756079",
"created_at": "2022-09-04T14:39:34.534781Z",
"structure_string": "Li4 Mn2 F12\n1.0\n2.521457 -4.367292 0.000000\n2.521457 4.367292 0.000000\n0.000000 0.000000 9.003661\nLi Mn F\n4 2 12\ndirect\n0.333333 0.666667 0.256151 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.743849 Li\n0.333333 0.666667 0.749655 Mn\n0.666667 0.333333 0.250345 Mn\n0.333799 0.969127 0.633589 F\n0.365343 0.027867 0.135731 F\n0.972133 0.337476 0.135731 F\n0.030873 0.364672 0.633589 F\n0.337476 0.365343 0.864269 F\n0.364672 0.333799 0.366411 F\n0.635328 0.666201 0.633589 F\n0.662524 0.634657 0.135731 F\n0.969127 0.635328 0.366411 F\n0.027867 0.662524 0.864269 F\n0.634657 0.972133 0.864269 F\n0.666201 0.030873 0.366411 F\n",
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"formula_full": "Li4 Mn2 F12",
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{
"id": "mp-1214439",
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"structure_string": "Ce4 Pb4 O12\n1.0\n4.367206 -5.289592 0.000000\n4.367206 5.289592 0.000000\n0.000000 0.000000 7.816508\nCe Pb O\n4 4 12\ndirect\n0.549056 0.549056 0.750000 Ce\n0.450944 0.450944 0.250000 Ce\n0.971246 0.971246 0.750000 Ce\n0.028754 0.028754 0.250000 Ce\n0.500000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.370948 0.629052 0.000000 O\n0.629052 0.370948 0.000000 O\n0.629052 0.370948 0.500000 O\n0.370948 0.629052 0.500000 O\n0.631613 0.881956 0.750000 O\n0.368387 0.118044 0.250000 O\n0.881956 0.631613 0.750000 O\n0.118044 0.368387 0.250000 O\n0.143324 0.143324 0.936228 O\n0.856676 0.856676 0.063772 O\n0.856676 0.856676 0.436228 O\n0.143324 0.143324 0.563772 O\n",
"nsites": 20,
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"elements": [
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"density": 7.270811378796641,
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"formula_full": "Ce4 Pb4 O12",
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},
{
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"created_at": "2022-09-04T14:39:47.305012Z",
"structure_string": "Li7 Fe3 Sb1 P6 O24\n1.0\n7.809591 -4.362137 0.000000\n7.809591 4.362137 0.000000\n5.373069 0.000000 7.151789\nLi Fe Sb P O\n7 3 1 6 24\ndirect\n0.930273 0.635774 0.292387 Li\n0.635774 0.292387 0.930273 Li\n0.292387 0.930273 0.635774 Li\n0.248850 0.403013 0.698112 Li\n0.698112 0.248850 0.403013 Li\n0.403013 0.698112 0.248850 Li\n0.995984 0.995984 0.995984 Li\n0.657164 0.657164 0.657164 Fe\n0.859121 0.859121 0.859121 Fe\n0.343583 0.343583 0.343583 Fe\n0.159043 0.159043 0.159043 Sb\n0.245866 0.571627 0.939742 P\n0.041036 0.761384 0.463827 P\n0.571627 0.939742 0.245866 P\n0.463827 0.041036 0.761384 P\n0.939742 0.245866 0.571627 P\n0.761384 0.463827 0.041036 P\n0.196525 0.523869 0.150390 O\n0.128993 0.784006 0.862808 O\n0.457834 0.537450 0.828485 O\n0.150390 0.196525 0.523869 O\n0.008864 0.809524 0.621746 O\n0.113944 0.901372 0.263538 O\n0.523869 0.150390 0.196525 O\n0.199922 0.447541 0.909578 O\n0.202626 0.569706 0.463922 O\n0.784006 0.862808 0.128993 O\n0.537450 0.828485 0.457834 O\n0.447541 0.909578 0.199922 O\n0.621746 0.008864 0.809524 O\n0.463922 0.202626 0.569706 O\n0.263538 0.113944 0.901372 O\n0.828485 0.457834 0.537450 O\n0.809524 0.621746 0.008864 O\n0.473507 0.861825 0.765506 O\n0.862808 0.128993 0.784006 O\n0.909578 0.199922 0.447541 O\n0.861825 0.765506 0.473507 O\n0.569706 0.463922 0.202626 O\n0.765506 0.473507 0.861825 O\n0.901372 0.263538 0.113944 O\n",
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"elements": [
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],
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"density_atomic": 0.08414175712621207,
"volume": 487.27292369828075,
"volume_molar": 7.157136914750699,
"formula_full": "Li7 Fe3 Sb1 P6 O24",
"formula_reduced": "Li7Fe3Sb(PO4)6",
"formula_anonymous": "AB3C6D7E24",
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"updated_at": "2021-11-28T01:34:35.957000Z",
"spacegroup": 146
},
{
"id": "mp-1281647",
"created_at": "2022-09-04T14:39:48.513888Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n-4.012968 -4.012925 0.000003\n2.006424 -2.006412 10.420631\n-4.012980 4.012937 0.000048\nBa La Mn O\n4 2 4 14\ndirect\n0.000000 0.362471 0.681242 Ba\n0.500000 0.362286 0.181151 Ba\n0.500000 0.637529 0.818759 Ba\n0.000001 0.637714 0.318849 Ba\n0.999999 0.000002 0.499998 La\n0.500002 0.999998 0.999998 La\n0.000001 0.815765 0.907901 Mn\n0.500000 0.184243 0.592103 Mn\n0.500000 0.811615 0.405833 Mn\n0.999999 0.188377 0.094164 Mn\n0.500001 0.995873 0.497925 O\n0.999999 0.004128 0.002077 O\n0.000000 0.629570 0.814836 O\n0.500001 0.627040 0.313567 O\n0.500000 0.370430 0.685165 O\n0.000000 0.372959 0.186432 O\n0.760052 0.827937 0.674213 O\n0.239933 0.827932 0.153772 O\n0.760061 0.827931 0.153774 O\n0.239950 0.827937 0.674210 O\n0.739948 0.172063 0.825786 O\n0.260064 0.172068 0.346229 O\n0.739937 0.172069 0.346224 O\n0.260051 0.172064 0.825792 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.287741601809701,
"density_atomic": 0.07150858591875249,
"volume": 335.6240329975007,
"volume_molar": 8.421563204790976,
"formula_full": "Ba4 La2 Mn4 O14",
"formula_reduced": "Ba2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -189.67419387,
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"updated_at": "2021-11-28T01:34:24.062000Z",
"spacegroup": 63
}
]
}