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{
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"results": [
{
"id": "mp-19057",
"created_at": "2022-09-04T14:43:49.388861Z",
"structure_string": "Ca2 Ni2 P4 O14\n1.0\n-6.459497 0.000000 0.000000\n0.851037 6.504878 0.000000\n-0.310669 -2.671629 -6.127979\nCa Ni P O\n2 2 4 14\ndirect\n0.142886 0.271020 0.825910 Ca\n0.857114 0.728980 0.174090 Ca\n0.352322 0.099821 0.223511 Ni\n0.647678 0.900179 0.776489 Ni\n0.856657 0.228501 0.248362 P\n0.143343 0.771499 0.751638 P\n0.373518 0.642484 0.331898 P\n0.626482 0.357516 0.668102 P\n0.222118 0.610267 0.520377 O\n0.777882 0.389733 0.479623 O\n0.027333 0.100810 0.279458 O\n0.972667 0.899190 0.720542 O\n0.410541 0.253743 0.561550 O\n0.589459 0.746257 0.438450 O\n0.625004 0.598919 0.838207 O\n0.374996 0.401081 0.161793 O\n0.067930 0.616097 0.862619 O\n0.932070 0.383903 0.137381 O\n0.330734 0.949767 0.867034 O\n0.669266 0.050233 0.132966 O\n0.726911 0.205365 0.746142 O\n0.273089 0.794635 0.253858 O\n",
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"spacegroup": 2
},
{
"id": "mp-1104372",
"created_at": "2022-09-04T14:43:53.926850Z",
"structure_string": "Nb6 Zn7\n1.0\n-2.549212 -4.415364 0.000000\n-5.098424 0.000000 0.000000\n-2.549212 -1.471788 -9.171771\nNb Zn\n6 7\ndirect\n0.835512 0.835512 0.493465 Nb\n0.164488 0.164488 0.506535 Nb\n0.649992 0.649992 0.050023 Nb\n0.350008 0.350008 0.949977 Nb\n0.544871 0.544871 0.365387 Nb\n0.455129 0.455129 0.634613 Nb\n0.000000 0.000000 0.000000 Zn\n0.906587 0.906587 0.772638 Zn\n0.414187 0.906587 0.772638 Zn\n0.906587 0.414187 0.772638 Zn\n0.093413 0.093413 0.227362 Zn\n0.585813 0.093413 0.227362 Zn\n0.093413 0.585813 0.227362 Zn\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.165604971679388,
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"volume": 206.46938538618073,
"volume_molar": 9.564520780202056,
"formula_full": "Nb6 Zn7",
"formula_reduced": "Nb6Zn7",
"formula_anonymous": "A6B7",
"energy": -71.20882351,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:25.733000Z",
"spacegroup": 166
},
{
"id": "mp-697957",
"created_at": "2022-09-04T14:43:49.630935Z",
"structure_string": "Zn4 H32 C8 I8 N16 O8\n1.0\n6.994245 0.000000 0.000000\n0.000000 12.688841 0.000000\n0.000000 5.727331 12.876707\nZn H C I N O\n4 32 8 8 16 8\ndirect\n0.909604 0.876619 0.252310 Zn\n0.409604 0.123381 0.247690 Zn\n0.090396 0.123381 0.747690 Zn\n0.590396 0.876619 0.752310 Zn\n0.333063 0.260760 0.324927 H\n0.833063 0.739240 0.175073 H\n0.666937 0.739240 0.675073 H\n0.166937 0.260760 0.824927 H\n0.492196 0.181607 0.411471 H\n0.992196 0.818393 0.088529 H\n0.507804 0.818393 0.588529 H\n0.007804 0.181607 0.911471 H\n0.357042 0.067316 0.573098 H\n0.857042 0.932684 0.926902 H\n0.642958 0.932684 0.426902 H\n0.142958 0.067316 0.073098 H\n0.138512 0.995858 0.576226 H\n0.638512 0.004142 0.923774 H\n0.861488 0.004142 0.423774 H\n0.361488 0.995858 0.076226 H\n0.457000 0.425575 0.944764 H\n0.957000 0.574425 0.555236 H\n0.543000 0.574425 0.055236 H\n0.043000 0.425575 0.444764 H\n0.556248 0.353627 0.069835 H\n0.056248 0.646373 0.430165 H\n0.443752 0.646373 0.930165 H\n0.943752 0.353627 0.569835 H\n0.129581 0.442041 0.933280 H\n0.629581 0.557959 0.566720 H\n0.870419 0.557959 0.066720 H\n0.370419 0.442041 0.433280 H\n0.990069 0.351653 0.040142 H\n0.490069 0.648347 0.459858 H\n0.009931 0.648347 0.959858 H\n0.509931 0.351653 0.540142 H\n0.211144 0.114285 0.433289 C\n0.711144 0.885715 0.066711 C\n0.788856 0.885715 0.566711 C\n0.288856 0.114285 0.933289 C\n0.275059 0.326188 0.060002 C\n0.775059 0.673812 0.439998 C\n0.724941 0.673812 0.939998 C\n0.224941 0.326188 0.560002 C\n0.718790 0.391231 0.227889 I\n0.218790 0.608769 0.272111 I\n0.281210 0.608769 0.772111 I\n0.781210 0.391231 0.727889 I\n0.761916 0.092593 0.187456 I\n0.261916 0.907407 0.312544 I\n0.238084 0.907407 0.812544 I\n0.738084 0.092593 0.687456 I\n0.371667 0.177551 0.371748 N\n0.871667 0.822449 0.128252 N\n0.628333 0.822449 0.628252 N\n0.128333 0.177551 0.871748 N\n0.243890 0.052954 0.535055 N\n0.743890 0.947046 0.964945 N\n0.756110 0.947046 0.464945 N\n0.256110 0.052954 0.035055 N\n0.448489 0.360739 0.018046 N\n0.948489 0.639261 0.481954 N\n0.551511 0.639261 0.981954 N\n0.051511 0.360739 0.518046 N\n0.117802 0.370655 0.002789 N\n0.617802 0.629345 0.497211 N\n0.882198 0.629345 0.997211 N\n0.382198 0.370655 0.502789 N\n0.060797 0.113542 0.387928 O\n0.560797 0.886458 0.112072 O\n0.939203 0.886458 0.612072 O\n0.439203 0.113542 0.887928 O\n0.253631 0.248814 0.153091 O\n0.753631 0.751186 0.346909 O\n0.746369 0.751186 0.846909 O\n0.246369 0.248814 0.653091 O\n",
"nsites": 76,
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"elements": [
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"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O-Zn",
"density": 2.553470334154052,
"density_atomic": 0.06650372659613413,
"volume": 1142.7931018292425,
"volume_molar": 9.055343314174621,
"formula_full": "Zn4 H32 C8 I8 N16 O8",
"formula_reduced": "ZnH8C2I2(N2O)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -423.63346319,
"energy_per_atom": -5.5741245156578945,
"energy_above_hull": null,
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"energy_uncorrected": -409.32946319,
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"updated_at": "2021-11-28T01:36:24.018000Z",
"spacegroup": 14
},
{
"id": "mp-400",
"created_at": "2022-09-04T14:43:52.727724Z",
"structure_string": "Nd2 Al4\n1.0\n0.000000 4.022040 4.022040\n4.022040 0.000000 4.022040\n4.022040 4.022040 0.000000\nNd Al\n2 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Nd\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Al-Nd",
"density": 5.058534500176303,
"density_atomic": 0.04610861725681169,
"volume": 130.1275196907713,
"volume_molar": 13.06077067212494,
"formula_full": "Nd2 Al4",
"formula_reduced": "NdAl2",
"formula_anonymous": "AB2",
"energy": -27.53016334,
"energy_per_atom": -4.588360556666667,
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"total_magnetization": 7.22e-05,
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"updated_at": "2021-11-28T01:36:28.062000Z",
"spacegroup": 227
},
{
"id": "mp-1204309",
"created_at": "2022-09-04T14:43:40.751140Z",
"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
"nsites": 84,
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"elements": [
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"S",
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],
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"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
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"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
"id": "mp-9996",
"created_at": "2022-09-04T14:43:49.784026Z",
"structure_string": "Si8 P16\n1.0\n3.448904 0.000000 0.000000\n0.000000 10.291385 0.000000\n0.000000 0.000000 15.964942\nSi P\n8 16\ndirect\n0.000000 0.588868 0.832716 Si\n0.000000 0.411132 0.167284 Si\n0.000000 0.088868 0.667284 Si\n0.000000 0.911132 0.332716 Si\n0.500000 0.805248 0.732443 Si\n0.500000 0.194752 0.267557 Si\n0.500000 0.305248 0.767557 Si\n0.500000 0.694752 0.232443 Si\n0.000000 0.671293 0.700888 P\n0.000000 0.328707 0.299112 P\n0.000000 0.171293 0.799112 P\n0.000000 0.828707 0.200888 P\n0.000000 0.757583 0.925626 P\n0.000000 0.242417 0.074374 P\n0.000000 0.257583 0.574374 P\n0.000000 0.742417 0.425626 P\n0.500000 0.873761 0.871942 P\n0.500000 0.126239 0.128058 P\n0.500000 0.373761 0.628058 P\n0.500000 0.626239 0.371942 P\n0.500000 0.959919 0.630421 P\n0.500000 0.040081 0.369579 P\n0.500000 0.459919 0.869579 P\n0.500000 0.540081 0.130421 P\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "P-Si",
"density": 2.110661776567977,
"density_atomic": 0.04235346683335852,
"volume": 566.6596336594829,
"volume_molar": 14.218766987114334,
"formula_full": "Si8 P16",
"formula_reduced": "SiP2",
"formula_anonymous": "AB2",
"energy": -133.0182854,
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"updated_at": "2021-11-28T01:36:23.649000Z",
"spacegroup": 55
},
{
"id": "mp-1201490",
"created_at": "2022-09-04T14:43:53.943399Z",
"structure_string": "Rb7 Gd1 Fe6 P8 O34\n1.0\n9.393669 0.000000 0.000000\n-4.430591 8.981062 0.000000\n-0.922313 -0.610228 10.018297\nRb Gd Fe P O\n7 1 6 8 34\ndirect\n0.071608 0.206953 0.341389 Rb\n0.928392 0.793047 0.658611 Rb\n0.625623 0.974350 0.374486 Rb\n0.374377 0.025650 0.625514 Rb\n0.678159 0.439583 0.906364 Rb\n0.321841 0.560417 0.093636 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Gd\n0.156800 0.107667 0.965998 Fe\n0.843200 0.892333 0.034002 Fe\n0.837908 0.098092 0.757299 Fe\n0.162092 0.901908 0.242701 Fe\n0.842639 0.422433 0.274172 Fe\n0.157361 0.577567 0.725828 Fe\n0.787960 0.331380 0.572171 P\n0.212040 0.668620 0.427829 P\n0.192043 0.264005 0.692125 P\n0.807957 0.735995 0.307875 P\n0.911491 0.233257 0.039500 P\n0.088509 0.766743 0.960500 P\n0.560522 0.757053 0.783891 P\n0.439478 0.242947 0.216109 P\n0.371884 0.219713 0.064746 O\n0.628116 0.780287 0.935254 O\n0.833465 0.306820 0.431631 O\n0.166535 0.693180 0.568369 O\n0.014419 0.155284 0.641715 O\n0.985581 0.844716 0.358285 O\n0.178751 0.912378 0.889306 O\n0.821249 0.087622 0.110694 O\n0.259175 0.194774 0.803335 O\n0.740825 0.805226 0.196665 O\n0.936405 0.006770 0.876737 O\n0.063595 0.993230 0.123263 O\n0.209051 0.415251 0.748165 O\n0.790949 0.584749 0.251835 O\n0.087718 0.269764 0.029824 O\n0.912282 0.730236 0.970176 O\n0.616364 0.274421 0.213791 O\n0.383636 0.725579 0.786209 O\n0.292012 0.288733 0.573227 O\n0.707988 0.711267 0.426773 O\n0.718622 0.173954 0.632246 O\n0.281378 0.826046 0.367754 O\n0.655627 0.383620 0.558046 O\n0.344373 0.616380 0.441954 O\n0.815913 0.219747 0.899627 O\n0.184087 0.780253 0.100373 O\n0.911443 0.368028 0.118074 O\n0.088557 0.631972 0.881926 O\n0.578255 0.628609 0.711676 O\n0.421745 0.371391 0.288324 O\n0.645699 0.903643 0.710698 O\n0.354301 0.096357 0.289302 O\n0.930372 0.445558 0.663846 O\n0.069628 0.554442 0.336154 O\n",
"nsites": 56,
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"formula_full": "Rb7 Gd1 Fe6 P8 O34",
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