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{
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{
"id": "mp-1234351",
"created_at": "2022-09-04T14:46:52.504830Z",
"structure_string": "Ca1 La2 Fe2 Te2 O12\n1.0\n-2.724375 -4.702240 -0.001751\n-5.457683 0.005147 0.002804\n0.004512 -0.004948 -10.980353\nCa La Fe Te O\n1 2 2 2 12\ndirect\n0.999025 0.997788 0.250026 Ca\n0.999878 0.999876 0.538920 La\n0.000114 0.998689 0.961135 La\n0.337783 0.326567 0.749973 Fe\n0.665218 0.664014 0.250076 Fe\n0.666867 0.667214 0.749939 Te\n0.333244 0.333106 0.250029 Te\n0.976704 0.377324 0.650580 O\n0.652899 0.970065 0.648994 O\n0.376989 0.657281 0.648221 O\n0.625622 0.034214 0.145404 O\n0.341139 0.626384 0.146771 O\n0.024984 0.346512 0.148318 O\n0.034217 0.626062 0.354317 O\n0.346048 0.026877 0.352072 O\n0.627245 0.342291 0.353116 O\n0.377319 0.971045 0.851094 O\n0.647488 0.377861 0.849288 O\n0.967214 0.656829 0.851727 O\n",
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{
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"structure_string": "Gd4 Mn4 O12\n1.0\n0.000000 0.000000 5.361478\n5.855965 0.000000 0.000000\n0.000000 7.571694 0.000000\nGd Mn O\n4 4 12\ndirect\n0.517056 0.578018 0.250000 Gd\n0.982944 0.078018 0.250000 Gd\n0.482944 0.421982 0.750000 Gd\n0.017056 0.921982 0.750000 Gd\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.392670 0.966750 0.250000 O\n0.107330 0.466750 0.250000 O\n0.607330 0.033250 0.750000 O\n0.892670 0.533250 0.750000 O\n0.792792 0.822548 0.053417 O\n0.707208 0.322548 0.446583 O\n0.207208 0.177452 0.553417 O\n0.292792 0.677452 0.946583 O\n0.207208 0.177452 0.946583 O\n0.292792 0.677452 0.553417 O\n0.792792 0.822548 0.446583 O\n0.707208 0.322548 0.053417 O\n",
"nsites": 20,
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"elements": [
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"density": 7.26971470135161,
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"volume": 237.72565618517646,
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"formula_full": "Gd4 Mn4 O12",
"formula_reduced": "GdMnO3",
"formula_anonymous": "ABC3",
"energy": -211.96714454,
"energy_per_atom": -10.598357227,
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"updated_at": "2021-11-28T01:37:38.016000Z",
"spacegroup": 62
},
{
"id": "mp-1096471",
"created_at": "2022-09-04T14:46:52.589781Z",
"structure_string": "Y1 Ag2 Hg1\n1.0\n-5.815003 6.150316 8.696840\n5.815003 -6.150316 8.696840\n5.815003 6.150316 -8.696840\nY Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.247331 0.247331 Ag\n0.000000 0.752669 0.752669 Ag\n0.000000 0.500000 0.500000 Hg\n",
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],
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"volume": 1244.1388301852649,
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"formula_full": "Y1 Ag2 Hg1",
"formula_reduced": "YAg2Hg",
"formula_anonymous": "ABC2",
"energy": -7.14741903,
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"spacegroup": 71
},
{
"id": "mp-1202343",
"created_at": "2022-09-04T14:46:52.514495Z",
"structure_string": "Cu4 Br8 O32\n1.0\n6.760533 0.000000 0.000000\n0.000000 9.235164 0.000000\n0.000000 0.000000 12.106730\nCu Br O\n4 8 32\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.747813 0.221194 0.350038 Br\n0.247813 0.278806 0.649962 Br\n0.252187 0.721194 0.149962 Br\n0.752187 0.778806 0.850038 Br\n0.252187 0.778806 0.649962 Br\n0.752187 0.721194 0.350038 Br\n0.747813 0.278806 0.850038 Br\n0.247813 0.221194 0.149962 Br\n0.699299 0.469862 0.089988 O\n0.199299 0.030138 0.910012 O\n0.300701 0.969862 0.410012 O\n0.800701 0.530138 0.589988 O\n0.300701 0.530138 0.910012 O\n0.800701 0.969862 0.089988 O\n0.699299 0.030138 0.589988 O\n0.199299 0.469862 0.410012 O\n0.763442 0.398620 0.372757 O\n0.263442 0.101380 0.627243 O\n0.236558 0.898620 0.127243 O\n0.736558 0.601380 0.872757 O\n0.236558 0.601380 0.627243 O\n0.736558 0.898620 0.372757 O\n0.763442 0.101380 0.872757 O\n0.263442 0.398620 0.127243 O\n0.549205 0.190427 0.449857 O\n0.049205 0.309573 0.550143 O\n0.450795 0.690427 0.050143 O\n0.950795 0.809573 0.949857 O\n0.450795 0.809573 0.550143 O\n0.950795 0.690427 0.449857 O\n0.549205 0.309573 0.949857 O\n0.049205 0.190427 0.050143 O\n0.644497 0.198096 0.228364 O\n0.144497 0.301904 0.771636 O\n0.355503 0.698096 0.271636 O\n0.855503 0.801904 0.728364 O\n0.355503 0.801904 0.771636 O\n0.855503 0.698096 0.228364 O\n0.644497 0.301904 0.728364 O\n0.144497 0.198096 0.271636 O\n",
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Cu-O",
"density": 3.0874195623708034,
"density_atomic": 0.05821035800229476,
"volume": 755.8792199536969,
"volume_molar": 10.345479682091279,
"formula_full": "Cu4 Br8 O32",
"formula_reduced": "Cu(BrO4)2",
"formula_anonymous": "AB2C8",
"energy": -192.31691185,
"energy_per_atom": -4.370838905681818,
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"updated_at": "2021-11-28T01:37:40.533000Z",
"spacegroup": 61
},
{
"id": "mp-984359",
"created_at": "2022-09-04T14:46:52.527250Z",
"structure_string": "Dy2 O6\n1.0\n2.326482 -4.029585 0.000000\n2.326482 4.029585 0.000000\n0.000000 0.000000 4.659951\nDy O\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.181022 0.362044 0.250000 O\n0.637956 0.818978 0.250000 O\n0.181022 0.818978 0.250000 O\n0.818978 0.637956 0.750000 O\n0.362044 0.181022 0.750000 O\n0.818978 0.181022 0.750000 O\n",
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"elements": [
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"chemical_system": "Dy-O",
"density": 8.001218232961719,
"density_atomic": 0.09156270688685313,
"volume": 87.37181623393734,
"volume_molar": 6.577067197720297,
"formula_full": "Dy2 O6",
"formula_reduced": "DyO3",
"formula_anonymous": "AB3",
"energy": -54.87455032,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:41.314000Z",
"spacegroup": 194
},
{
"id": "mp-1369271",
"created_at": "2022-09-04T14:46:52.540807Z",
"structure_string": "Ti2 Zn4 Sb2 O12\n1.0\n7.861770 0.000000 0.000000\n0.000000 5.296439 0.000000\n0.000000 0.105771 5.344593\nTi Zn Sb O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.750000 0.497614 0.545743 Zn\n0.250000 0.502386 0.454257 Zn\n0.750000 0.985055 0.021113 Zn\n0.250000 0.014945 0.978887 Zn\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.431886 0.657927 0.681206 O\n0.069161 0.816770 0.168094 O\n0.931886 0.342073 0.318794 O\n0.569161 0.183230 0.831906 O\n0.430839 0.816770 0.168094 O\n0.930839 0.183230 0.831906 O\n0.250000 0.121521 0.583887 O\n0.068114 0.657927 0.681206 O\n0.750000 0.618951 0.921450 O\n0.568114 0.342073 0.318794 O\n0.750000 0.878479 0.416113 O\n0.250000 0.381049 0.078550 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Sb-Ti-Zn",
"density": 5.916149592190398,
"density_atomic": 0.0898692356895607,
"volume": 222.54556686213388,
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"formula_full": "Ti2 Zn4 Sb2 O12",
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"updated_at": "2021-11-28T01:37:44.587000Z",
"spacegroup": 11
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{
"id": "mp-1246253",
"created_at": "2022-09-04T14:46:52.544303Z",
"structure_string": "Y16 Ga16 N32\n1.0\n5.102350 0.000000 0.000000\n0.000000 10.154944 0.000000\n0.000000 0.000000 16.606637\nY Ga N\n16 16 32\ndirect\n0.738808 0.995835 0.436972 Y\n0.238808 0.504165 0.563028 Y\n0.261192 0.495835 0.063028 Y\n0.761192 0.004165 0.936972 Y\n0.261192 0.004165 0.563028 Y\n0.761192 0.495835 0.436972 Y\n0.738808 0.504165 0.936972 Y\n0.238808 0.995835 0.063028 Y\n0.782292 0.253794 0.312065 Y\n0.282292 0.246206 0.687935 Y\n0.217708 0.753794 0.187935 Y\n0.717708 0.746206 0.812065 Y\n0.217708 0.746206 0.687935 Y\n0.717708 0.753794 0.312065 Y\n0.782292 0.246206 0.812065 Y\n0.282292 0.253794 0.187935 Y\n0.700197 0.021507 0.187491 Ga\n0.200197 0.478493 0.812509 Ga\n0.299803 0.521507 0.312509 Ga\n0.799803 0.978493 0.687491 Ga\n0.299803 0.978493 0.812509 Ga\n0.799803 0.521507 0.187491 Ga\n0.700197 0.478493 0.687491 Ga\n0.200197 0.021507 0.312509 Ga\n0.802845 0.274616 0.062328 Ga\n0.302845 0.225384 0.937672 Ga\n0.197155 0.774616 0.437672 Ga\n0.697155 0.725384 0.562328 Ga\n0.197155 0.725384 0.937672 Ga\n0.697155 0.774616 0.062328 Ga\n0.802845 0.225384 0.562328 Ga\n0.302845 0.274616 0.437672 Ga\n0.688774 0.488241 0.300353 N\n0.188774 0.011759 0.699647 N\n0.311226 0.988241 0.199647 N\n0.811226 0.511759 0.800353 N\n0.311226 0.511759 0.699647 N\n0.811226 0.988241 0.300353 N\n0.688774 0.011759 0.800353 N\n0.188774 0.488241 0.199647 N\n0.693566 0.257679 0.448451 N\n0.193566 0.242321 0.551549 N\n0.306434 0.757679 0.051549 N\n0.806434 0.742321 0.948451 N\n0.306434 0.742321 0.551549 N\n0.806434 0.757679 0.448451 N\n0.693566 0.242321 0.948451 N\n0.193566 0.257679 0.051549 N\n0.727341 0.468970 0.074386 N\n0.227341 0.031030 0.925614 N\n0.272659 0.968970 0.425614 N\n0.772659 0.531030 0.574386 N\n0.272659 0.531030 0.925614 N\n0.772659 0.968970 0.074386 N\n0.727341 0.031030 0.574386 N\n0.227341 0.468970 0.425614 N\n0.738225 0.217994 0.175634 N\n0.238225 0.282006 0.824366 N\n0.261775 0.717994 0.324366 N\n0.761775 0.782006 0.675634 N\n0.261775 0.782006 0.824366 N\n0.761775 0.717994 0.175634 N\n0.738225 0.282006 0.675634 N\n0.238225 0.217994 0.324366 N\n",
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"formula_full": "Y16 Ga16 N32",
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{
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"structure_string": "Mg1 V2 N2\n1.0\n3.109014 0.000000 0.000000\n0.000000 3.109014 0.000000\n0.000000 0.000000 7.173655\nMg V N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.671417 V\n0.500000 0.500000 0.328583 V\n0.500000 0.000000 0.190268 N\n0.000000 0.500000 0.809732 N\n",
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"density_atomic": 0.07210811828639653,
"volume": 69.34032004747611,
"volume_molar": 8.35154335338702,
"formula_full": "Mg1 V2 N2",
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{
"id": "mp-1227128",
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"structure_string": "Ca1 Mg2 Al6 O12\n1.0\n0.000000 0.000000 -2.830897\n-4.416587 -7.649795 0.000000\n-4.416601 7.649803 0.000000\nCa Mg Al O\n1 2 6 12\ndirect\n0.750000 0.999999 0.999999 Ca\n0.750000 0.333337 0.666670 Mg\n0.250000 0.666662 0.333329 Mg\n0.750000 0.643412 0.656039 Al\n0.750000 0.343960 0.987373 Al\n0.750000 0.012626 0.356586 Al\n0.250000 0.354409 0.345280 Al\n0.250000 0.654721 0.009127 Al\n0.250000 0.990872 0.645594 Al\n0.750000 0.108846 0.799322 O\n0.750000 0.200673 0.309523 O\n0.750000 0.690476 0.891153 O\n0.250000 0.898431 0.189941 O\n0.250000 0.810065 0.708495 O\n0.250000 0.291510 0.101570 O\n0.750000 0.533240 0.401563 O\n0.750000 0.598437 0.131675 O\n0.750000 0.868324 0.466760 O\n0.250000 0.468753 0.598359 O\n0.250000 0.401642 0.870394 O\n0.250000 0.129606 0.531248 O\n",
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{
"id": "mp-1206273",
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"structure_string": "Ba3 U1 O6\n1.0\n0.000000 4.627693 4.627693\n4.627693 0.000000 4.627693\n4.627693 4.627693 0.000000\nBa U O\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 U\n0.774481 0.225519 0.225519 O\n0.225519 0.774481 0.774481 O\n0.225519 0.774481 0.225519 O\n0.774481 0.225519 0.774481 O\n0.225519 0.225519 0.774481 O\n0.774481 0.774481 0.225519 O\n",
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},
{
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"created_at": "2022-09-04T14:46:52.773077Z",
"structure_string": "Mn3 Bi1\n1.0\n-2.004908 2.004908 4.275067\n2.004908 -2.004908 4.275067\n2.004908 2.004908 -4.275067\nMn Bi\n3 1\ndirect\n0.250000 0.750000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Bi\n",
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"nelements": 2,
"elements": [
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"Bi"
],
"chemical_system": "Bi-Mn",
"density": 9.030051572260083,
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"volume": 68.7371963805661,
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"formula_full": "Mn3 Bi1",
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"updated_at": "2021-11-28T01:37:37.879000Z",
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},
{
"id": "mp-1218490",
"created_at": "2022-09-04T14:46:52.852175Z",
"structure_string": "Sr3 Nd1 Cu1 Ru1 O8\n1.0\n-3.939032 3.939032 0.000000\n-3.922986 -3.922986 0.000000\n-1.969516 1.969516 6.273448\nSr Nd Cu Ru O\n3 1 1 1 8\ndirect\n0.856499 0.500000 0.287002 Sr\n0.354357 0.000000 0.291287 Sr\n0.141930 0.500000 0.716139 Sr\n0.637861 0.000000 0.724279 Nd\n0.994757 0.000000 0.010487 Cu\n0.496468 0.500000 0.007064 Ru\n0.747763 0.248042 0.985936 O\n0.266302 0.751958 0.985936 O\n0.266302 0.248042 0.985936 O\n0.747763 0.751958 0.985936 O\n0.165230 0.000000 0.669540 O\n0.663468 0.500000 0.673064 O\n0.339270 0.500000 0.321460 O\n0.822032 0.000000 0.355937 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-Nd-O-Ru-Sr",
"density": 5.992756049207108,
"density_atomic": 0.07220802562191724,
"volume": 193.8842653489004,
"volume_molar": 8.33998812200192,
"formula_full": "Sr3 Nd1 Cu1 Ru1 O8",
"formula_reduced": "Sr3NdCuRuO8",
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}
]
}