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{
"id": "mp-1157835",
"created_at": "2022-09-04T14:40:10.704001Z",
"structure_string": "Mg4 Cr8 Si12 O48\n1.0\n-5.830264 5.830264 5.900866\n5.830264 -5.830264 5.900866\n5.830264 5.830264 -5.900866\nMg Cr Si O\n4 8 12 48\ndirect\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.875000 0.125000 0.250000 Cr\n0.875000 0.625000 0.250000 Cr\n0.375000 0.125000 0.250000 Cr\n0.375000 0.625000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.875000 0.625000 0.750000 Cr\n0.375000 0.625000 0.750000 Cr\n0.875000 0.125000 0.750000 Cr\n0.250000 0.750000 0.500000 Si\n0.625000 0.249782 0.124782 Si\n0.750218 0.875000 0.375218 Si\n0.125000 0.500218 0.875218 Si\n0.250218 0.875000 0.875218 Si\n0.499782 0.375000 0.624782 Si\n0.750000 0.250000 0.500000 Si\n0.999782 0.375000 0.124782 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.000218 0.375218 Si\n0.625000 0.749782 0.624782 Si\n0.500000 0.500000 0.000000 Si\n0.061573 0.701970 0.449427 O\n0.476319 0.619011 0.437246 O\n0.068235 0.130989 0.357308 O\n0.985214 0.329346 0.262895 O\n0.264786 0.027681 0.844132 O\n0.451970 0.502543 0.140397 O\n0.362146 0.311573 0.859603 O\n0.789073 0.726319 0.357308 O\n0.777681 0.433549 0.262895 O\n0.369011 0.431765 0.642692 O\n0.472319 0.235214 0.155868 O\n0.880989 0.023681 0.562754 O\n0.170654 0.514786 0.737105 O\n0.079346 0.316451 0.844132 O\n0.460927 0.318235 0.437246 O\n0.997457 0.048030 0.859603 O\n0.181765 0.039073 0.562754 O\n0.188427 0.137854 0.140397 O\n0.183549 0.420654 0.155868 O\n0.252543 0.612146 0.550573 O\n0.798030 0.438427 0.550573 O\n0.773681 0.710927 0.642692 O\n0.066451 0.722319 0.737105 O\n0.887854 0.247457 0.449427 O\n0.688427 0.548030 0.050573 O\n0.273681 0.630989 0.062754 O\n0.681765 0.119011 0.142692 O\n0.764786 0.920654 0.237105 O\n0.485214 0.222319 0.655868 O\n0.298030 0.747457 0.359603 O\n0.387854 0.938427 0.640397 O\n0.960927 0.523681 0.142692 O\n0.972319 0.816451 0.237105 O\n0.380989 0.818235 0.857308 O\n0.277681 0.014786 0.344132 O\n0.869011 0.226319 0.937246 O\n0.579346 0.735214 0.762895 O\n0.670654 0.933549 0.655868 O\n0.289073 0.931765 0.062754 O\n0.752543 0.201970 0.640397 O\n0.568235 0.210927 0.937246 O\n0.561573 0.112146 0.359603 O\n0.566451 0.829346 0.344132 O\n0.497457 0.637854 0.949427 O\n0.951970 0.811573 0.949427 O\n0.976319 0.539073 0.857308 O\n0.683549 0.527681 0.762895 O\n0.862146 0.002543 0.050573 O\n",
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"elements": [
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],
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"volume": 802.3284363216902,
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"formula_full": "Mg4 Cr8 Si12 O48",
"formula_reduced": "MgCr2(SiO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -562.79667688,
"energy_per_atom": -7.816620512222221,
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"updated_at": "2021-11-28T01:34:49.690000Z",
"spacegroup": 142
},
{
"id": "mp-1195700",
"created_at": "2022-09-04T14:41:05.074772Z",
"structure_string": "Na18 Ho6 Si12 O42\n1.0\n4.748760 -8.225094 0.000000\n4.748760 8.225094 0.000000\n0.000000 0.000000 13.889893\nNa Ho Si O\n18 6 12 42\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.317165 0.986491 0.410779 Na\n0.013509 0.330674 0.410779 Na\n0.669326 0.682835 0.410779 Na\n0.682835 0.013509 0.910779 Na\n0.986491 0.669326 0.910779 Na\n0.330674 0.317165 0.910779 Na\n0.682835 0.013509 0.589221 Na\n0.986491 0.669326 0.589221 Na\n0.330674 0.317165 0.589221 Na\n0.317165 0.986491 0.089221 Na\n0.013509 0.330674 0.089221 Na\n0.669326 0.682835 0.089221 Na\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.666667 0.333333 0.518744 Ho\n0.333333 0.666667 0.018744 Ho\n0.333333 0.666667 0.481256 Ho\n0.666667 0.333333 0.981256 Ho\n0.981950 0.653791 0.359322 Si\n0.346209 0.328159 0.359322 Si\n0.671841 0.018050 0.359322 Si\n0.018050 0.346209 0.859322 Si\n0.653791 0.671841 0.859322 Si\n0.328159 0.981950 0.859322 Si\n0.018050 0.346209 0.640678 Si\n0.653791 0.671841 0.640678 Si\n0.328159 0.981950 0.640678 Si\n0.981950 0.653791 0.140678 Si\n0.346209 0.328159 0.140678 Si\n0.671841 0.018050 0.140678 Si\n0.828631 0.558365 0.434008 O\n0.441635 0.270266 0.434008 O\n0.729734 0.171369 0.434008 O\n0.171369 0.441635 0.934008 O\n0.558365 0.729734 0.934008 O\n0.270266 0.828631 0.934008 O\n0.171369 0.441635 0.565992 O\n0.558365 0.729734 0.565992 O\n0.270266 0.828631 0.565992 O\n0.828631 0.558365 0.065992 O\n0.441635 0.270266 0.065992 O\n0.729734 0.171369 0.065992 O\n0.048656 0.849624 0.360289 O\n0.150376 0.199032 0.360289 O\n0.800968 0.951344 0.360289 O\n0.951344 0.150376 0.860289 O\n0.849624 0.800968 0.860289 O\n0.199032 0.048656 0.860289 O\n0.951344 0.150376 0.639711 O\n0.849624 0.800968 0.639711 O\n0.199032 0.048656 0.639711 O\n0.048656 0.849624 0.139711 O\n0.150376 0.199032 0.139711 O\n0.800968 0.951344 0.139711 O\n0.609860 0.485040 0.620576 O\n0.514960 0.124820 0.620576 O\n0.875180 0.390140 0.620576 O\n0.390140 0.514960 0.120576 O\n0.485040 0.875180 0.120576 O\n0.124820 0.609860 0.120576 O\n0.390140 0.514960 0.379424 O\n0.485040 0.875180 0.379424 O\n0.124820 0.609860 0.379424 O\n0.609860 0.485040 0.879424 O\n0.514960 0.124820 0.879424 O\n0.875180 0.390140 0.879424 O\n0.899783 0.581011 0.250000 O\n0.418989 0.318772 0.250000 O\n0.681228 0.100217 0.250000 O\n0.100217 0.418989 0.750000 O\n0.581011 0.681228 0.750000 O\n0.318772 0.899783 0.750000 O\n",
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"elements": [
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"Ho",
"Si",
"O"
],
"chemical_system": "Ho-Na-O-Si",
"density": 3.69188506651011,
"density_atomic": 0.07188604919741176,
"volume": 1085.0505886865233,
"volume_molar": 8.377342790757828,
"formula_full": "Na18 Ho6 Si12 O42",
"formula_reduced": "Na3HoSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -562.82042514,
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"updated_at": "2021-11-28T01:35:14.208000Z",
"spacegroup": 176
},
{
"id": "mp-1201218",
"created_at": "2022-09-04T14:44:49.697126Z",
"structure_string": "Si18 C16 N2 O38\n1.0\n9.685265 0.000000 0.000000\n0.000000 7.465749 0.000000\n0.000000 7.173695 16.049059\nSi C N O\n18 16 2 38\ndirect\n0.798115 0.070589 0.472172 Si\n0.798115 0.929411 0.027828 Si\n0.201885 0.929411 0.527828 Si\n0.201885 0.070589 0.972172 Si\n0.392985 0.300886 0.457909 Si\n0.392985 0.699114 0.042091 Si\n0.607015 0.699114 0.542091 Si\n0.607015 0.300886 0.957909 Si\n0.600868 0.283858 0.319682 Si\n0.600868 0.716142 0.180318 Si\n0.399132 0.716142 0.680318 Si\n0.399132 0.283858 0.819682 Si\n0.648956 0.259176 0.573602 Si\n0.648956 0.740824 0.926398 Si\n0.351044 0.740824 0.426398 Si\n0.351044 0.259176 0.073602 Si\n0.453999 0.000000 0.250000 Si\n0.546001 0.000000 0.750000 Si\n0.229524 0.594315 0.226216 C\n0.229524 0.405685 0.273784 C\n0.770476 0.405685 0.773784 C\n0.770476 0.594315 0.726216 C\n0.909668 0.362006 0.175535 C\n0.909668 0.637994 0.324465 C\n0.090332 0.637994 0.824465 C\n0.090332 0.362006 0.675535 C\n0.891595 0.265665 0.130892 C\n0.891595 0.734335 0.369108 C\n0.108405 0.734335 0.869108 C\n0.108405 0.265665 0.630892 C\n0.957741 0.452466 0.221626 C\n0.957741 0.547534 0.278374 C\n0.042259 0.547534 0.778374 C\n0.042259 0.452466 0.721626 C\n0.079989 0.500000 0.250000 N\n0.920011 0.500000 0.750000 N\n0.736268 0.189079 0.378538 O\n0.736268 0.810921 0.121462 O\n0.263732 0.810921 0.621462 O\n0.263732 0.189079 0.878538 O\n0.774231 0.195525 0.528241 O\n0.774231 0.804475 0.971759 O\n0.225769 0.804475 0.471759 O\n0.225769 0.195525 0.028241 O\n0.501087 0.229324 0.535571 O\n0.501087 0.770676 0.964429 O\n0.498913 0.770676 0.464429 O\n0.498913 0.229324 0.035571 O\n0.474218 0.307380 0.375740 O\n0.474218 0.692620 0.124260 O\n0.525782 0.692620 0.624260 O\n0.525782 0.307380 0.875740 O\n0.553432 0.146434 0.273097 O\n0.553432 0.853566 0.226903 O\n0.446568 0.853566 0.726903 O\n0.446568 0.146434 0.773097 O\n0.642838 0.500000 0.250000 O\n0.357162 0.500000 0.750000 O\n0.969794 0.054768 0.458282 O\n0.969794 0.945232 0.041718 O\n0.030206 0.945232 0.541718 O\n0.030206 0.054768 0.958282 O\n0.732654 0.854354 0.519409 O\n0.732654 0.145646 0.980591 O\n0.267346 0.145646 0.480591 O\n0.267346 0.854354 0.019409 O\n0.670842 0.486461 0.558352 O\n0.670842 0.513539 0.941648 O\n0.329158 0.513539 0.441648 O\n0.329158 0.486461 0.058352 O\n0.647397 0.122549 0.672564 O\n0.647397 0.877451 0.827436 O\n0.352603 0.877451 0.327436 O\n0.352603 0.122549 0.172564 O\n",
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"volume": 1160.4714660903876,
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"formula_full": "Si18 C16 N2 O38",
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"energy": -562.90500793,
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"updated_at": "2021-11-28T01:36:40.010000Z",
"spacegroup": 13
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{
"id": "mp-758429",
"created_at": "2022-09-04T14:43:10.915279Z",
"structure_string": "Li4 P16 W4 O48\n1.0\n9.209703 0.000000 0.000000\n0.000000 7.672119 0.000000\n0.000000 5.594766 14.348555\nLi P W O\n4 16 4 48\ndirect\n0.582634 0.909672 0.072593 Li\n0.082634 0.090328 0.427407 Li\n0.917366 0.909672 0.572593 Li\n0.417366 0.090328 0.927407 Li\n0.278762 0.351591 0.573937 P\n0.057412 0.655498 0.226671 P\n0.241213 0.749499 0.049485 P\n0.052675 0.072641 0.691728 P\n0.741213 0.250501 0.450515 P\n0.557412 0.344502 0.273329 P\n0.552675 0.927359 0.808272 P\n0.221238 0.351591 0.073937 P\n0.778763 0.648409 0.926063 P\n0.447325 0.072641 0.191728 P\n0.442588 0.655498 0.726671 P\n0.258787 0.749499 0.549485 P\n0.947325 0.927359 0.308272 P\n0.758787 0.250501 0.950515 P\n0.942588 0.344502 0.773329 P\n0.721238 0.648409 0.426063 P\n0.632151 0.348356 0.643387 W\n0.867849 0.348356 0.143387 W\n0.132151 0.651644 0.856613 W\n0.367849 0.651644 0.356613 W\n0.372131 0.869495 0.043754 O\n0.130911 0.771126 0.126830 O\n0.044842 0.184244 0.762504 O\n0.305216 0.397349 0.471410 O\n0.164286 0.588397 0.305215 O\n0.788672 0.469144 0.407026 O\n0.405905 0.273414 0.636826 O\n0.458258 0.494158 0.279129 O\n0.144552 0.213128 0.602717 O\n0.647432 0.094076 0.761010 O\n0.958258 0.505842 0.220871 O\n0.909587 0.044681 0.654932 O\n0.656039 0.216987 0.538612 O\n0.288672 0.530856 0.092974 O\n0.664286 0.411603 0.194785 O\n0.805216 0.602651 0.028590 O\n0.156039 0.783013 0.961388 O\n0.409587 0.955319 0.845068 O\n0.630911 0.228874 0.373170 O\n0.147432 0.905924 0.738990 O\n0.872131 0.130505 0.456246 O\n0.644552 0.786872 0.897283 O\n0.455158 0.184244 0.262504 O\n0.905905 0.726586 0.863174 O\n0.094095 0.273414 0.136826 O\n0.544842 0.815756 0.737496 O\n0.355448 0.213128 0.102717 O\n0.127869 0.869495 0.543754 O\n0.852568 0.094076 0.261010 O\n0.369089 0.771126 0.626830 O\n0.590413 0.044681 0.154932 O\n0.843961 0.216987 0.038612 O\n0.194784 0.397349 0.971410 O\n0.335714 0.588397 0.805215 O\n0.711328 0.469144 0.907026 O\n0.343961 0.783013 0.461388 O\n0.090413 0.955319 0.345068 O\n0.041742 0.494158 0.779129 O\n0.352568 0.905924 0.238990 O\n0.855448 0.786872 0.397283 O\n0.541742 0.505842 0.720871 O\n0.594095 0.726586 0.363174 O\n0.211328 0.530856 0.592974 O\n0.835714 0.411603 0.694785 O\n0.694784 0.602651 0.528590 O\n0.955158 0.815756 0.237496 O\n0.869089 0.228874 0.873170 O\n0.627869 0.130505 0.956246 O\n",
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"volume": 1013.8393005494272,
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"formula_full": "Li4 P16 W4 O48",
"formula_reduced": "LiP4WO12",
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{
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