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{
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{
"id": "mp-35197",
"created_at": "2022-09-04T14:40:25.993525Z",
"structure_string": "Sm2 Sb4 Te8\n1.0\n-4.949598 4.949598 4.661639\n4.949598 -4.949598 4.661639\n4.949598 4.949598 -4.661639\nSm Sb Te\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.924961 0.375000 0.049961 Sb\n0.625000 0.674961 0.549961 Sb\n0.325039 0.875000 0.950039 Sb\n0.125000 0.075039 0.450039 Sb\n0.871807 0.625486 0.871710 Te\n0.374514 0.246224 0.246321 Te\n0.250097 0.503776 0.628290 Te\n0.378193 0.749903 0.253679 Te\n0.875486 0.621807 0.371710 Te\n0.496224 0.124514 0.746321 Te\n0.753776 0.000097 0.128290 Te\n0.999903 0.128193 0.753679 Te\n",
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},
{
"id": "mp-765632",
"created_at": "2022-09-04T14:40:26.038881Z",
"structure_string": "Li7 Mn11 O24\n1.0\n2.887130 5.185925 0.000000\n-2.887130 5.185925 0.000000\n0.000000 0.279089 14.588588\nLi Mn O\n7 11 24\ndirect\n0.520705 0.520705 0.356224 Li\n0.479295 0.479295 0.643776 Li\n0.500000 0.500000 0.500000 Li\n0.842222 0.842222 0.044374 Li\n0.828034 0.828034 0.301222 Li\n0.171966 0.171966 0.698778 Li\n0.157778 0.157778 0.955626 Li\n0.837056 0.837056 0.659500 Mn\n0.500000 0.000000 0.500000 Mn\n0.334596 0.334596 0.167860 Mn\n0.162944 0.162944 0.340500 Mn\n0.338456 0.838145 0.166874 Mn\n0.000000 0.500000 0.500000 Mn\n0.838145 0.338456 0.166874 Mn\n0.665404 0.665404 0.832140 Mn\n0.500000 0.500000 0.000000 Mn\n0.661544 0.161855 0.833126 Mn\n0.161855 0.661544 0.833126 Mn\n0.646997 0.136577 0.585080 O\n0.678188 0.678188 0.578962 O\n0.321812 0.321812 0.421038 O\n0.178211 0.178211 0.567228 O\n0.353003 0.863423 0.414920 O\n0.863423 0.353003 0.414920 O\n0.207506 0.660982 0.091257 O\n0.014583 0.461637 0.244084 O\n0.136577 0.646997 0.585080 O\n0.020528 0.020528 0.247814 O\n0.821789 0.821789 0.432772 O\n0.155400 0.155400 0.093497 O\n0.514770 0.514770 0.234995 O\n0.661301 0.661301 0.094597 O\n0.844600 0.844600 0.906503 O\n0.538363 0.985417 0.755916 O\n0.660982 0.207506 0.091257 O\n0.339018 0.792494 0.908743 O\n0.792494 0.339018 0.908743 O\n0.461637 0.014583 0.244084 O\n0.338699 0.338699 0.905403 O\n0.485230 0.485230 0.765005 O\n0.979472 0.979472 0.752186 O\n0.985417 0.538363 0.755916 O\n",
"nsites": 42,
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"elements": [
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"chemical_system": "Li-Mn-O",
"density": 3.9413628246847794,
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"volume": 436.8535066788368,
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"formula_full": "Li7 Mn11 O24",
"formula_reduced": "Li7Mn11O24",
"formula_anonymous": "A7B11C24",
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"updated_at": "2021-11-28T01:35:00.004000Z",
"spacegroup": 12
},
{
"id": "mp-1301773",
"created_at": "2022-09-04T14:40:26.930665Z",
"structure_string": "Zn4 Fe2 Ir2 O12\n1.0\n5.222073 -0.000573 -0.015812\n-0.000579 5.228375 -0.000108\n-0.007414 -0.000163 7.720763\nZn Fe Ir O\n4 2 2 12\ndirect\n0.991912 0.967549 0.246344 Zn\n0.507986 0.467334 0.253657 Zn\n0.492008 0.532668 0.746345 Zn\n0.008096 0.032453 0.753657 Zn\n0.000003 0.499987 0.000001 Fe\n0.500019 0.999996 0.499968 Fe\n0.999993 0.500002 0.500004 Ir\n0.500009 0.000000 0.999995 Ir\n0.118000 0.414336 0.743695 O\n0.176124 0.174082 0.061956 O\n0.168675 0.179475 0.430918 O\n0.331418 0.679360 0.069113 O\n0.323883 0.674207 0.438148 O\n0.381995 0.914329 0.756227 O\n0.618006 0.085672 0.243776 O\n0.676121 0.325792 0.561853 O\n0.668566 0.320639 0.930895 O\n0.823861 0.825933 0.938052 O\n0.831331 0.820518 0.569085 O\n0.881994 0.585668 0.256309 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Fe-Ir-O-Zn",
"density": 7.481540977469747,
"density_atomic": 0.09487709408932686,
"volume": 210.79903628972852,
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"formula_full": "Zn4 Fe2 Ir2 O12",
"formula_reduced": "Zn2FeIrO6",
"formula_anonymous": "ABC2D6",
"energy": -128.19354930999998,
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"spacegroup": 14
},
{
"id": "mp-675460",
"created_at": "2022-09-04T14:40:26.935745Z",
"structure_string": "Li1 Ti1 Cl3\n1.0\n5.059180 0.000000 0.000000\n0.000000 5.059180 0.000000\n0.000000 0.000000 4.860325\nLi Ti Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 5,
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"elements": [
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"Ti",
"Cl"
],
"chemical_system": "Cl-Li-Ti",
"density": 2.151293405634958,
"density_atomic": 0.04019244544252422,
"volume": 124.4014875171025,
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"formula_full": "Li1 Ti1 Cl3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:50.041000Z",
"spacegroup": 123
},
{
"id": "mp-772125",
"created_at": "2022-09-04T14:40:26.941732Z",
"structure_string": "Nb4 P4 O20\n1.0\n6.557736 0.000000 0.000000\n0.000000 7.527072 0.000000\n0.000000 0.000000 7.662392\nNb P O\n4 4 20\ndirect\n0.250000 0.740111 0.154356 Nb\n0.750000 0.240111 0.345644 Nb\n0.250000 0.759889 0.654356 Nb\n0.750000 0.259889 0.845644 Nb\n0.750000 0.623215 0.121794 P\n0.250000 0.123215 0.378206 P\n0.750000 0.876785 0.621794 P\n0.250000 0.376785 0.878206 P\n0.250000 0.489822 0.047631 O\n0.750000 0.174567 0.118300 O\n0.558787 0.741373 0.127384 O\n0.941213 0.741373 0.127384 O\n0.250000 0.998791 0.215038 O\n0.750000 0.498791 0.284962 O\n0.058787 0.241373 0.372616 O\n0.441213 0.241373 0.372616 O\n0.250000 0.674567 0.381700 O\n0.750000 0.989822 0.452369 O\n0.250000 0.010178 0.547631 O\n0.750000 0.325433 0.618300 O\n0.558787 0.758627 0.627384 O\n0.941213 0.758627 0.627384 O\n0.250000 0.501209 0.715038 O\n0.750000 0.001209 0.784962 O\n0.058787 0.258627 0.872616 O\n0.441213 0.258627 0.872616 O\n0.250000 0.825433 0.881700 O\n0.750000 0.510178 0.952369 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 3.5804141119716744,
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"volume": 378.2198913201401,
"volume_molar": 8.134619370577807,
"formula_full": "Nb4 P4 O20",
"formula_reduced": "NbPO5",
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"energy": -242.45257647,
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"updated_at": "2021-11-28T01:35:02.028000Z",
"spacegroup": 62
},
{
"id": "mp-771045",
"created_at": "2022-09-04T14:40:26.952699Z",
"structure_string": "La12 Si6 O30\n1.0\n5.927450 5.810760 0.000000\n-5.927450 5.810760 0.000000\n0.000000 1.724376 11.667012\nLa Si O\n12 6 30\ndirect\n0.714026 0.001775 0.931350 La\n0.001775 0.714026 0.431350 La\n0.360321 0.020357 0.744913 La\n0.020357 0.360321 0.244913 La\n0.385353 0.663116 0.570311 La\n0.336884 0.614647 0.929689 La\n0.663116 0.385353 0.070311 La\n0.614647 0.336884 0.429689 La\n0.979643 0.639679 0.755087 La\n0.639679 0.979643 0.255087 La\n0.998225 0.285974 0.568650 La\n0.285974 0.998225 0.068650 La\n0.731283 0.927942 0.551494 Si\n0.927942 0.731283 0.051494 Si\n0.632290 0.367710 0.750000 Si\n0.367710 0.632290 0.250000 Si\n0.072058 0.268717 0.948506 Si\n0.268717 0.072058 0.448506 Si\n0.875164 0.835327 0.617881 O\n0.835327 0.875164 0.117881 O\n0.851178 0.744549 0.925209 O\n0.744549 0.851178 0.425209 O\n0.550177 0.882763 0.618382 O\n0.448430 0.884486 0.923178 O\n0.882763 0.550177 0.118382 O\n0.884486 0.448430 0.423178 O\n0.830172 0.401167 0.718116 O\n0.401167 0.830172 0.218116 O\n0.874510 0.235778 0.969108 O\n0.567526 0.457932 0.865409 O\n0.235778 0.874510 0.469108 O\n0.257253 0.742747 0.750000 O\n0.457932 0.567526 0.365409 O\n0.542068 0.432474 0.634591 O\n0.742747 0.257253 0.250000 O\n0.764222 0.125490 0.530892 O\n0.432474 0.542068 0.134591 O\n0.125490 0.764222 0.030892 O\n0.598833 0.169828 0.781884 O\n0.169828 0.598833 0.281884 O\n0.115514 0.551570 0.576822 O\n0.117237 0.449823 0.881618 O\n0.551570 0.115514 0.076822 O\n0.449823 0.117237 0.381618 O\n0.255451 0.148822 0.574791 O\n0.148822 0.255451 0.074791 O\n0.164673 0.124836 0.882119 O\n0.124836 0.164673 0.382119 O\n",
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"volume": 803.6935404046528,
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"formula_full": "La12 Si6 O30",
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"energy": -419.20320549,
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{
"id": "mp-1028227",
"created_at": "2022-09-04T14:40:26.970093Z",
"structure_string": "Mg14 Al1 B1\n1.0\n6.237196 -0.000000 0.000000\n-3.118598 5.401569 -0.000000\n0.000000 0.000000 10.172449\nMg Al B\n14 1 1\ndirect\n0.168019 0.834009 0.125000 Mg\n0.164766 0.832383 0.625000 Mg\n0.665991 0.331981 0.125000 Mg\n0.667617 0.335234 0.625000 Mg\n0.665991 0.834009 0.125000 Mg\n0.667617 0.832383 0.625000 Mg\n0.328295 0.171705 0.380862 Mg\n0.328295 0.171705 0.869138 Mg\n0.328295 0.656591 0.380862 Mg\n0.328295 0.656591 0.869138 Mg\n0.843409 0.171705 0.380862 Mg\n0.843409 0.171705 0.869138 Mg\n0.833333 0.666667 0.373842 Mg\n0.833333 0.666667 0.876158 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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{
"id": "mp-979952",
"created_at": "2022-09-04T14:40:27.030705Z",
"structure_string": "Yb3 Ti1\n1.0\n-2.522160 2.522160 5.068901\n2.522160 -2.522160 5.068901\n2.522160 2.522160 -5.068901\nYb Ti\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Ti\n",
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{
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{
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{
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{
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"structure_string": "Li5 Cr2 Ni3 O10\n1.0\n5.062160 0.000000 0.000000\n0.850588 5.026343 0.000000\n2.415158 2.059364 6.976983\nLi Cr Ni O\n5 2 3 10\ndirect\n0.504914 0.788415 0.402187 Li\n0.503557 0.595176 0.797221 Li\n0.000000 0.500000 0.500000 Li\n0.496443 0.404824 0.202779 Li\n0.495086 0.211585 0.597813 Li\n0.006394 0.890241 0.695818 Cr\n0.993606 0.109759 0.304182 Cr\n0.500000 0.000000 0.000000 Ni\n0.998671 0.301364 0.899022 Ni\n0.001329 0.698636 0.100978 Ni\n0.233346 0.948191 0.845448 O\n0.764294 0.663281 0.941364 O\n0.773443 0.870428 0.549725 O\n0.231228 0.775498 0.245297 O\n0.229605 0.568956 0.659156 O\n0.770395 0.431044 0.340844 O\n0.768772 0.224502 0.754703 O\n0.226557 0.129572 0.450275 O\n0.235706 0.336719 0.058636 O\n0.766654 0.051809 0.154552 O\n",
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}