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{
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{
"id": "mp-627632",
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"structure_string": "Si16 H8 O36\n1.0\n5.387238 5.387419 0.000000\n-5.387238 5.387419 0.000000\n0.000000 5.372286 14.786144\nSi H O\n16 8 36\ndirect\n0.330616 0.669384 0.250000 Si\n0.919161 0.080839 0.250000 Si\n0.080839 0.919161 0.750000 Si\n0.669384 0.330616 0.750000 Si\n0.330830 0.081640 0.249034 Si\n0.918360 0.669170 0.250966 Si\n0.081640 0.330830 0.749034 Si\n0.669170 0.918360 0.750966 Si\n0.697754 0.248922 0.104374 Si\n0.698527 0.654158 0.102965 Si\n0.301473 0.345842 0.897035 Si\n0.302246 0.751078 0.895626 Si\n0.751078 0.302246 0.395626 Si\n0.345842 0.301473 0.397035 Si\n0.654158 0.698527 0.602965 Si\n0.248922 0.697754 0.604374 Si\n0.772512 0.238395 0.955474 H\n0.740608 0.944358 0.019013 H\n0.259392 0.055642 0.980987 H\n0.227488 0.761605 0.044526 H\n0.761605 0.227488 0.544526 H\n0.055642 0.259392 0.480987 H\n0.944358 0.740608 0.519013 H\n0.238395 0.772512 0.455474 H\n0.742279 0.160933 0.016233 O\n0.744005 0.817502 0.013181 O\n0.255995 0.182498 0.986819 O\n0.257721 0.839066 0.983767 O\n0.839067 0.257721 0.483767 O\n0.182498 0.255995 0.486819 O\n0.817502 0.744005 0.513181 O\n0.160933 0.742279 0.516233 O\n0.178299 0.841911 0.664060 O\n0.658592 0.491429 0.663474 O\n0.341408 0.508571 0.336526 O\n0.821701 0.158089 0.335940 O\n0.175762 0.493392 0.662417 O\n0.654372 0.842521 0.665196 O\n0.345628 0.157479 0.334804 O\n0.824238 0.506608 0.337583 O\n0.158089 0.821701 0.835940 O\n0.508571 0.341408 0.836526 O\n0.491429 0.658592 0.163474 O\n0.841911 0.178299 0.164060 O\n0.157479 0.345628 0.834804 O\n0.506608 0.824238 0.837583 O\n0.493392 0.175762 0.162417 O\n0.842521 0.654372 0.165196 O\n0.533092 0.285626 0.430822 O\n0.466908 0.714374 0.569178 O\n0.714374 0.466908 0.069178 O\n0.285626 0.533092 0.930822 O\n0.861586 0.347075 0.777892 O\n0.862630 0.874426 0.775724 O\n0.137370 0.125574 0.224276 O\n0.138414 0.652925 0.222108 O\n0.652925 0.138414 0.722108 O\n0.125574 0.137370 0.724276 O\n0.874426 0.862630 0.275724 O\n0.347075 0.861586 0.277892 O\n",
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},
{
"id": "mp-1197291",
"created_at": "2022-09-04T14:41:21.503230Z",
"structure_string": "Yb11 Gd4 Se22\n1.0\n0.000000 4.199184 0.000000\n0.893284 0.000000 -11.701223\n-21.495143 -2.099592 0.000000\nYb Gd Se\n11 4 22\ndirect\n0.198537 0.482414 0.397075 Yb\n0.801463 0.517586 0.602925 Yb\n0.541038 0.200386 0.082076 Yb\n0.458962 0.799614 0.917924 Yb\n0.337210 0.170022 0.674421 Yb\n0.662790 0.829978 0.325579 Yb\n0.732562 0.138696 0.465124 Yb\n0.267438 0.861304 0.534876 Yb\n0.938478 0.170572 0.876955 Yb\n0.061522 0.829428 0.123045 Yb\n0.000000 0.500000 0.000000 Yb\n0.108328 0.497707 0.216655 Gd\n0.891672 0.502293 0.783345 Gd\n0.627211 0.168039 0.254422 Gd\n0.372789 0.831961 0.745578 Gd\n0.089047 0.253751 0.178095 Se\n0.910953 0.746249 0.821905 Se\n0.180598 0.166027 0.361196 Se\n0.819402 0.833973 0.638804 Se\n0.274819 0.105759 0.549638 Se\n0.725181 0.894241 0.450362 Se\n0.571599 0.989169 0.143197 Se\n0.428401 0.010831 0.856803 Se\n0.857377 0.999181 0.714754 Se\n0.142623 0.000819 0.285246 Se\n0.414075 0.339108 0.828150 Se\n0.585925 0.660892 0.171850 Se\n0.550659 0.488535 0.101319 Se\n0.449341 0.511465 0.898681 Se\n0.647730 0.413667 0.295461 Se\n0.352270 0.586333 0.704539 Se\n0.840395 0.327989 0.680791 Se\n0.159605 0.672011 0.319209 Se\n0.000315 0.258619 0.000630 Se\n0.999685 0.741381 0.999370 Se\n0.737706 0.390767 0.475412 Se\n0.262294 0.609233 0.524588 Se\n",
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"density": 6.712676511260883,
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{
"id": "mp-1173258",
"created_at": "2022-09-04T14:41:21.065692Z",
"structure_string": "Sr16 Rh8 O32\n1.0\n5.402986 -0.023716 -1.265524\n-0.264300 5.404782 -1.238588\n0.750151 0.627565 27.155327\nSr Rh O\n16 8 32\ndirect\n0.078055 0.581787 0.573952 Sr\n0.173988 0.180353 0.676711 Sr\n0.331238 0.328409 0.824303 Sr\n0.063281 0.578626 0.073352 Sr\n0.438860 0.934382 0.926267 Sr\n0.172613 0.181103 0.175673 Sr\n0.323609 0.322610 0.323524 Sr\n0.426469 0.927837 0.426158 Sr\n0.574542 0.072431 0.574033 Sr\n0.670521 0.671171 0.676850 Sr\n0.834624 0.836773 0.824185 Sr\n0.568939 0.079947 0.073819 Sr\n0.927099 0.437605 0.925843 Sr\n0.664598 0.675211 0.175735 Sr\n0.828907 0.829053 0.323482 Sr\n0.918910 0.423301 0.426103 Sr\n0.000966 0.001153 0.499977 Rh\n0.252582 0.753281 0.750632 Rh\n0.001729 0.005022 0.999691 Rh\n0.247483 0.751293 0.249500 Rh\n0.500427 0.500309 0.500096 Rh\n0.752574 0.253387 0.750599 Rh\n0.498192 0.504986 0.999803 Rh\n0.748394 0.251650 0.249590 Rh\n0.056440 0.451956 0.752034 O\n0.084829 0.070623 0.580156 O\n0.178767 0.659172 0.670576 O\n0.051057 0.449959 0.250331 O\n0.325282 0.846681 0.830507 O\n0.195622 0.695462 0.497075 O\n0.421026 0.435003 0.919906 O\n0.082553 0.089130 0.079536 O\n0.304518 0.198621 0.500486 O\n0.173395 0.665862 0.169458 O\n0.448337 0.054505 0.749235 O\n0.320925 0.838509 0.329730 O\n0.302525 0.199324 0.998378 O\n0.558098 0.559504 0.754524 O\n0.429140 0.415694 0.420039 O\n0.195140 0.701645 0.000571 O\n0.575054 0.591272 0.580239 O\n0.444696 0.053332 0.248785 O\n0.669788 0.184719 0.670514 O\n0.551934 0.556363 0.252415 O\n0.834885 0.323217 0.830447 O\n0.697987 0.803628 0.499730 O\n0.913814 0.920464 0.919857 O\n0.580052 0.584668 0.079851 O\n0.806394 0.306287 0.502965 O\n0.663366 0.181167 0.169628 O\n0.946515 0.947314 0.746846 O\n0.834025 0.322636 0.329725 O\n0.699128 0.810237 0.001613 O\n0.912840 0.927855 0.419885 O\n0.800842 0.306490 0.998360 O\n0.942424 0.946622 0.246723 O\n",
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"formula_full": "Sr16 Rh8 O32",
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{
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"created_at": "2022-09-04T14:41:21.467630Z",
"structure_string": "Pr4 Te4 As4\n1.0\n4.168379 0.000000 0.000000\n0.000000 7.804105 0.000000\n0.000000 0.000000 10.324624\nPr Te As\n4 4 4\ndirect\n0.250000 0.725601 0.842648 Pr\n0.750000 0.274399 0.157352 Pr\n0.750000 0.774399 0.342648 Pr\n0.250000 0.225601 0.657352 Pr\n0.250000 0.590953 0.149031 Te\n0.750000 0.409047 0.850969 Te\n0.750000 0.909047 0.649031 Te\n0.250000 0.090953 0.350969 Te\n0.250000 0.591879 0.538739 As\n0.750000 0.408121 0.461261 As\n0.750000 0.908121 0.038739 As\n0.250000 0.091879 0.961261 As\n",
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{
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"structure_string": "Sn4 P4 N4 O16\n1.0\n8.862018 0.000000 0.000000\n0.000000 5.183403 0.000000\n0.000000 2.216756 8.610008\nSn P N O\n4 4 4 16\ndirect\n0.742614 0.801205 0.506168 Sn\n0.242614 0.198795 0.993832 Sn\n0.257386 0.198795 0.493832 Sn\n0.757386 0.801205 0.006168 Sn\n0.932218 0.227953 0.194605 P\n0.432218 0.772047 0.305395 P\n0.067782 0.772047 0.805395 P\n0.567782 0.227953 0.694605 P\n0.948543 0.467575 0.539282 N\n0.448543 0.532425 0.960718 N\n0.051457 0.532425 0.460718 N\n0.551457 0.467575 0.039282 N\n0.857015 0.118000 0.066588 O\n0.357015 0.882000 0.433412 O\n0.142985 0.882000 0.933412 O\n0.642985 0.118000 0.566588 O\n0.897076 0.530341 0.163834 O\n0.397076 0.469659 0.336166 O\n0.102924 0.469659 0.836166 O\n0.602924 0.530341 0.663834 O\n0.108972 0.196347 0.189844 O\n0.608972 0.803653 0.310156 O\n0.891028 0.803653 0.810156 O\n0.391028 0.196347 0.689844 O\n0.884830 0.086268 0.360506 O\n0.384830 0.913732 0.139494 O\n0.115170 0.913732 0.639494 O\n0.615170 0.086268 0.860506 O\n",
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{
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{
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{
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{
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"structure_string": "Mg2 Ga2 W2 S8\n1.0\n6.416079 -0.000008 3.704370\n1.997379 5.931627 3.949105\n0.007384 0.305035 7.395974\nMg Ga W S\n2 2 2 8\ndirect\n0.865321 0.884405 0.884937 Mg\n0.113280 0.136926 0.136536 Mg\n0.503390 0.489673 0.489718 Ga\n0.017225 0.489675 0.489708 Ga\n0.497039 0.550559 0.955341 W\n0.497026 0.955437 0.550469 W\n0.779579 0.728079 0.728040 S\n0.276563 0.221367 0.725509 S\n0.276523 0.725716 0.221238 S\n0.706057 0.263334 0.263302 S\n0.718204 0.297812 0.765783 S\n0.264317 0.728092 0.728019 S\n0.267322 0.263336 0.263296 S\n0.718158 0.765584 0.298105 S\n",
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],
"chemical_system": "Ga-Mg-S-W",
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"formula_full": "Mg2 Ga2 W2 S8",
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},
{
"id": "mp-1184827",
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"structure_string": "Ho1 Tm1 Al2\n1.0\n0.000000 3.559805 3.559805\n3.559805 0.000000 3.559805\n3.559805 3.559805 0.000000\nHo Tm Al\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n",
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"volume": 90.22120470019917,
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"formula_full": "Ho1 Tm1 Al2",
"formula_reduced": "HoTmAl2",
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"energy_uncorrected": -18.1096573,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.592000Z",
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},
{
"id": "mp-1105908",
"created_at": "2022-09-04T14:41:21.145192Z",
"structure_string": "La10 Sn6\n1.0\n4.783473 -8.285218 0.000000\n4.783473 8.285218 0.000000\n0.000000 0.000000 6.944502\nLa Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.751254 0.751254 0.750000 La\n0.248746 0.000000 0.750000 La\n0.000000 0.248746 0.750000 La\n0.248746 0.248746 0.250000 La\n0.751254 0.000000 0.250000 La\n0.000000 0.751254 0.250000 La\n0.389729 0.389729 0.750000 Sn\n0.610271 0.000000 0.750000 Sn\n0.000000 0.610271 0.750000 Sn\n0.610271 0.610271 0.250000 Sn\n0.389729 0.000000 0.250000 Sn\n0.000000 0.389729 0.250000 Sn\n",
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"elements": [
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],
"chemical_system": "La-Sn",
"density": 6.339015682170065,
"density_atomic": 0.02906709383878032,
"volume": 550.4506260152278,
"volume_molar": 20.718069695586376,
"formula_full": "La10 Sn6",
"formula_reduced": "La5Sn3",
"formula_anonymous": "A3B5",
"energy": -84.49215511,
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"updated_at": "2021-11-28T01:35:19.623000Z",
"spacegroup": 193
},
{
"id": "mp-1233611",
"created_at": "2022-09-04T14:41:21.154887Z",
"structure_string": "Rb4 Mg1 Se4 O14\n1.0\n7.168810 4.091987 0.162553\n7.168810 -4.091987 0.162553\n-0.715903 0.000000 -8.095391\nRb Mg Se O\n4 1 4 14\ndirect\n0.172584 0.525168 0.346785 Rb\n0.474832 0.827416 0.153215 Rb\n0.779621 0.523853 0.553975 Rb\n0.476147 0.220379 0.946025 Rb\n0.891154 0.108846 0.750000 Mg\n0.719029 0.068797 0.391535 Se\n0.931203 0.280971 0.108465 Se\n0.297571 0.910227 0.639026 Se\n0.089773 0.702429 0.860974 Se\n0.687190 0.201447 0.581909 O\n0.798552 0.312810 0.918091 O\n0.359599 0.767450 0.472115 O\n0.232549 0.640401 0.027885 O\n0.497401 0.149524 0.305955 O\n0.850476 0.502599 0.194045 O\n0.475843 0.879248 0.767002 O\n0.120752 0.524157 0.732998 O\n0.801829 0.844894 0.447254 O\n0.155106 0.198171 0.052746 O\n0.120589 0.128569 0.616822 O\n0.871431 0.879411 0.883178 O\n0.854078 0.145923 0.250000 O\n0.142693 0.857307 0.750000 O\n",
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"elements": [
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],
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"volume": 473.99897871864636,
"volume_molar": 12.410819869304055,
"formula_full": "Rb4 Mg1 Se4 O14",
"formula_reduced": "Rb4Mg(Se2O7)2",
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]
}