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{
"id": "mp-912",
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{
"id": "mp-1173862",
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"structure_string": "Na6 Cd6 Fe6 P12 O48\n1.0\n7.889333 -0.112210 -2.896556\n-2.743898 8.584097 -0.661955\n-0.729130 -0.966104 17.923660\nNa Cd Fe P O\n6 6 6 12 48\ndirect\n0.933641 0.488750 0.676379 Na\n0.836792 0.489097 0.299821 Na\n0.555085 0.382759 0.719932 Na\n0.934503 0.993094 0.038536 Na\n0.843321 0.983835 0.581166 Na\n0.685138 0.744034 0.122302 Na\n0.370883 0.197502 0.917160 Cd\n0.207800 0.352655 0.373128 Cd\n0.220649 0.554729 0.912476 Cd\n0.807126 0.828477 0.748928 Cd\n0.373935 0.591265 0.268803 Cd\n0.967726 0.593617 0.514432 Cd\n0.519322 0.032490 0.785733 Fe\n0.137882 0.337049 0.530513 Fe\n0.376948 0.988767 0.232205 Fe\n0.014984 0.602343 0.049782 Fe\n0.387193 0.903940 0.619306 Fe\n0.515788 0.173376 0.136211 Fe\n0.326716 0.360210 0.091671 P\n0.113870 0.038216 0.475386 P\n0.129071 0.821807 0.774612 P\n0.529197 0.607497 0.567506 P\n0.232191 0.912221 0.017434 P\n0.119160 0.792156 0.265808 P\n0.941971 0.225778 0.781155 P\n0.859176 0.247217 0.929469 P\n0.608597 0.621043 0.415633 P\n0.904938 0.161482 0.204970 P\n0.783276 0.049840 0.346049 P\n0.626456 0.619604 0.935351 P\n0.305443 0.978580 0.816635 O\n0.211755 0.731700 0.012890 O\n0.141520 0.804823 0.621926 O\n0.143389 0.683296 0.815513 O\n0.422608 0.024290 0.024840 O\n0.224420 0.974272 0.294435 O\n0.549480 0.443340 0.900042 O\n0.150467 0.304067 0.837857 O\n0.937119 0.948087 0.389579 O\n0.069904 0.435575 0.447998 O\n0.404174 0.479747 0.590595 O\n0.415438 0.518131 0.156205 O\n0.519287 0.692668 0.971483 O\n0.155202 0.732658 0.693384 O\n0.214362 0.730773 0.348810 O\n0.446709 0.109041 0.690316 O\n0.218159 0.926206 0.505146 O\n0.541169 0.865187 0.725623 O\n0.140149 0.554705 0.311096 O\n0.108888 0.261826 0.239447 O\n0.650063 0.181689 0.904336 O\n0.230978 0.194839 0.464660 O\n0.079055 0.940326 0.948682 O\n0.139753 0.252160 0.074003 O\n0.623351 0.710114 0.858666 O\n0.244363 0.969674 0.106983 O\n0.493129 0.532286 0.471636 O\n0.199966 0.742812 0.202293 O\n0.698650 0.642134 0.811412 O\n0.729866 0.633603 0.624155 O\n0.505334 0.198061 0.238503 O\n0.486918 0.763228 0.566017 O\n0.597767 0.915155 0.280781 O\n0.848678 0.344251 0.754370 O\n0.888775 0.122368 0.289990 O\n0.381785 0.372928 0.020069 O\n0.859031 0.148743 0.846691 O\n0.743427 0.777102 0.475448 O\n0.027225 0.405344 0.584691 O\n0.056487 0.111117 0.540117 O\n0.915322 0.728272 0.234089 O\n0.898745 0.467501 0.085444 O\n0.894072 0.080163 0.715201 O\n0.832744 0.696806 0.998189 O\n0.780215 0.264000 0.177500 O\n0.707685 0.505850 0.401579 O\n0.962544 0.424535 0.943817 O\n0.841096 0.009118 0.141003 O\n",
"nsites": 78,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cd-Fe-Na-O-P",
"density": 3.2256015804140232,
"density_atomic": 0.06624684436365931,
"volume": 1177.4145734674128,
"volume_molar": 9.090456787559129,
"formula_full": "Na6 Cd6 Fe6 P12 O48",
"formula_reduced": "NaCdFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -492.71519296,
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"updated_at": "2021-11-28T01:38:30.661000Z",
"spacegroup": 1
},
{
"id": "mp-1221327",
"created_at": "2022-09-04T14:48:08.984384Z",
"structure_string": "Na2 Mn1 Ni1 O4\n1.0\n10.761207 -1.528016 0.000000\n10.761207 1.528016 0.000000\n10.544239 0.000000 2.637693\nNa Mn Ni O\n2 1 1 4\ndirect\n0.746692 0.746692 0.746692 Na\n0.253308 0.253308 0.253308 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.365979 0.365979 0.365979 O\n0.866226 0.866226 0.866226 O\n0.133774 0.133774 0.133774 O\n0.634021 0.634021 0.634021 O\n",
"nsites": 8,
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"chemical_system": "Mn-Na-Ni-O",
"density": 4.280499378591696,
"density_atomic": 0.09222461635230784,
"volume": 86.74473601971027,
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"formula_full": "Na2 Mn1 Ni1 O4",
"formula_reduced": "Na2MnNiO4",
"formula_anonymous": "ABC2D4",
"energy": -49.88872587,
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"updated_at": "2021-11-28T01:38:30.319000Z",
"spacegroup": 166
},
{
"id": "mp-3081",
"created_at": "2022-09-04T14:48:09.026910Z",
"structure_string": "Be4 Al8 O16\n1.0\n4.461474 0.000000 0.000000\n0.000000 5.527899 0.000000\n0.000000 0.000000 9.499865\nBe Al O\n4 8 16\ndirect\n0.066968 0.250000 0.407549 Be\n0.933032 0.750000 0.592451 Be\n0.433032 0.250000 0.907549 Be\n0.566968 0.750000 0.092451 Be\n0.494744 0.750000 0.772845 Al\n0.994744 0.250000 0.727155 Al\n0.505256 0.250000 0.227155 Al\n0.005256 0.750000 0.272845 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.757485 0.516115 0.663082 O\n0.257485 0.483885 0.836918 O\n0.242515 0.016115 0.336918 O\n0.742515 0.983885 0.163082 O\n0.257485 0.016115 0.836918 O\n0.242515 0.483885 0.336918 O\n0.757485 0.983885 0.663082 O\n0.742515 0.516115 0.163082 O\n0.213449 0.750000 0.090437 O\n0.713449 0.250000 0.409563 O\n0.786551 0.250000 0.909563 O\n0.286551 0.750000 0.590437 O\n0.759346 0.750000 0.433547 O\n0.259346 0.250000 0.066453 O\n0.240654 0.250000 0.566453 O\n0.740654 0.750000 0.933547 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.5996816027173844,
"density_atomic": 0.11950941809748983,
"volume": 234.29115835171245,
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"formula_full": "Be4 Al8 O16",
"formula_reduced": "BeAl2O4",
"formula_anonymous": "AB2C4",
"energy": -217.97134529,
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"updated_at": "2021-11-28T01:38:27.946000Z",
"spacegroup": 62
},
{
"id": "mp-1021688",
"created_at": "2022-09-04T14:48:09.044340Z",
"structure_string": "Mg12 Nb2 V2\n1.0\n5.006610 0.000000 0.000000\n0.000000 6.018649 0.000000\n0.000000 0.000000 10.879116\nMg Nb V\n12 2 2\ndirect\n0.500000 0.251868 0.418806 Mg\n0.500000 0.748132 0.418806 Mg\n0.000000 0.748511 0.088847 Mg\n0.000000 0.251489 0.088847 Mg\n0.000000 0.000000 0.324887 Mg\n0.000000 0.500000 0.324285 Mg\n0.500000 0.751868 0.918806 Mg\n0.500000 0.248132 0.918806 Mg\n0.000000 0.248511 0.588847 Mg\n0.000000 0.751489 0.588847 Mg\n0.000000 0.500000 0.824887 Mg\n0.000000 0.000000 0.824285 Mg\n0.500000 0.500000 0.168151 Nb\n0.500000 0.000000 0.668151 Nb\n0.500000 0.000000 0.167367 V\n0.500000 0.500000 0.667367 V\n",
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"formula_full": "Mg12 Nb2 V2",
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{
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"structure_string": "Nb6 Pb2\n1.0\n5.387071 0.000000 0.000000\n0.000000 5.387071 0.000000\n0.000000 0.000000 5.387071\nNb Pb\n6 2\ndirect\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.750000 0.000000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n",
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"formula_full": "Nb6 Pb2",
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{
"id": "mp-1227600",
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"structure_string": "Ca4 Zr4 Si12 H16 O44\n1.0\n7.416414 0.000000 0.000000\n0.000000 10.312994 0.000000\n0.000000 0.000000 12.919698\nCa Zr Si H O\n4 4 12 16 44\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.757515 0.500000 0.750000 Zr\n0.742485 0.000000 0.750000 Zr\n0.242485 0.500000 0.250000 Zr\n0.257515 0.000000 0.250000 Zr\n0.046252 0.247648 0.848071 Si\n0.046252 0.752352 0.651929 Si\n0.453748 0.252352 0.848071 Si\n0.453748 0.747648 0.651929 Si\n0.953748 0.752352 0.151929 Si\n0.953748 0.247648 0.348071 Si\n0.546252 0.747648 0.151929 Si\n0.546252 0.252352 0.348071 Si\n0.250000 0.250000 0.054451 Si\n0.250000 0.750000 0.445549 Si\n0.750000 0.750000 0.945549 Si\n0.750000 0.250000 0.554451 Si\n0.629839 0.378028 0.042341 H\n0.629839 0.621972 0.457659 H\n0.870161 0.121972 0.042341 H\n0.870161 0.878028 0.457659 H\n0.370161 0.621972 0.957659 H\n0.370161 0.378028 0.542341 H\n0.129840 0.878028 0.957659 H\n0.129840 0.121972 0.542341 H\n0.641867 0.482231 0.129378 H\n0.641867 0.517769 0.370622 H\n0.858133 0.017769 0.129378 H\n0.858133 0.982231 0.370622 H\n0.358133 0.517769 0.870622 H\n0.358133 0.482231 0.629378 H\n0.141867 0.982231 0.870622 H\n0.141867 0.017769 0.629378 H\n0.942366 0.120467 0.807552 O\n0.942366 0.879533 0.692448 O\n0.557634 0.379533 0.807552 O\n0.557634 0.620467 0.692448 O\n0.057634 0.879533 0.192448 O\n0.057634 0.120467 0.307552 O\n0.442366 0.620467 0.192448 O\n0.442366 0.379533 0.307552 O\n0.949411 0.387684 0.834543 O\n0.949411 0.612316 0.665457 O\n0.550589 0.112316 0.834543 O\n0.550589 0.887684 0.665457 O\n0.050589 0.612316 0.165457 O\n0.050589 0.387684 0.334543 O\n0.449411 0.887684 0.165457 O\n0.449411 0.112316 0.334543 O\n0.211356 0.381854 0.117748 O\n0.211356 0.618146 0.382252 O\n0.288644 0.118146 0.117748 O\n0.288644 0.881854 0.382252 O\n0.788644 0.618146 0.882252 O\n0.788644 0.381854 0.617748 O\n0.711356 0.881854 0.882252 O\n0.711356 0.118146 0.617748 O\n0.069815 0.236271 0.977830 O\n0.069815 0.763729 0.522170 O\n0.430185 0.263729 0.977830 O\n0.430185 0.736271 0.522170 O\n0.930185 0.763729 0.022170 O\n0.930185 0.236271 0.477830 O\n0.569815 0.736271 0.022170 O\n0.569815 0.263729 0.477830 O\n0.714470 0.436939 0.077321 O\n0.714470 0.563061 0.422679 O\n0.785530 0.063061 0.077321 O\n0.785530 0.936939 0.422679 O\n0.285530 0.563061 0.922679 O\n0.285530 0.436939 0.577321 O\n0.214470 0.936939 0.922679 O\n0.214470 0.063061 0.577321 O\n0.250000 0.250000 0.799008 O\n0.250000 0.750000 0.700992 O\n0.750000 0.750000 0.200992 O\n0.750000 0.250000 0.299008 O\n",
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{
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"structure_string": "Fe1 Co1 Sb4\n1.0\n3.270839 0.000000 0.000000\n0.000000 5.741837 0.000000\n0.000000 0.015321 6.474212\nFe Co Sb\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.500000 0.304506 0.143812 Sb\n0.500000 0.695494 0.856188 Sb\n0.000000 0.804925 0.354461 Sb\n0.000000 0.195075 0.645539 Sb\n",
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{
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{
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{
"id": "mp-1028873",
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671937 -2.895880 0.000000\n1.671937 2.895880 0.000000\n0.000000 0.000000 38.076771\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419780 Te\n0.333333 0.666667 0.519435 Te\n0.000000 0.000000 0.469618 Mo\n0.333333 0.666667 0.281794 Mo\n0.000000 0.000000 0.093918 W\n0.333333 0.666667 0.657606 W\n0.000000 0.000000 0.701571 Se\n0.333333 0.666667 0.049908 Se\n0.333333 0.666667 0.137953 Se\n0.000000 0.000000 0.613576 Se\n0.000000 0.000000 0.321576 S\n0.000000 0.000000 0.242013 S\n",
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{
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}