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{
"count": 146323,
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"results": [
{
"id": "mp-1197821",
"created_at": "2022-09-04T14:41:48.918212Z",
"structure_string": "Al2 H28 Se2 N2 O28\n1.0\n6.217915 0.000000 0.000000\n-0.897166 7.781441 0.000000\n-2.619128 -0.410968 12.163543\nAl H Se N O\n2 28 2 2 28\ndirect\n0.412401 0.750107 0.782948 Al\n0.587599 0.249893 0.217052 Al\n0.643686 0.806327 0.979327 H\n0.356314 0.193673 0.020673 H\n0.408151 0.448969 0.868519 H\n0.591849 0.551031 0.131481 H\n0.643982 0.990684 0.921461 H\n0.356018 0.009316 0.078539 H\n0.691386 0.748447 0.653433 H\n0.308614 0.251553 0.346567 H\n0.167623 0.733942 0.927717 H\n0.832377 0.266058 0.072283 H\n0.223344 0.674196 0.577724 H\n0.776656 0.325804 0.422276 H\n0.319688 0.003615 0.651793 H\n0.680312 0.996385 0.348207 H\n0.779700 0.900129 0.749648 H\n0.220300 0.099871 0.250352 H\n0.187317 0.008767 0.749922 H\n0.812683 0.991233 0.250078 H\n0.197561 0.848181 0.429173 H\n0.802439 0.151819 0.570827 H\n0.283131 0.503705 0.644146 H\n0.716869 0.496295 0.355854 H\n0.048061 0.602422 0.823057 H\n0.951939 0.397578 0.176943 H\n0.190289 0.654417 0.393104 H\n0.809711 0.345583 0.606896 H\n0.635606 0.484872 0.821484 H\n0.364394 0.515128 0.178516 H\n0.963743 0.246486 0.855160 Se\n0.036257 0.753514 0.144840 Se\n0.694532 0.753812 0.459801 N\n0.305468 0.246188 0.540199 N\n0.253677 0.626492 0.654188 O\n0.746323 0.373508 0.345812 O\n0.511630 0.538821 0.842794 O\n0.488370 0.461179 0.157206 O\n0.311125 0.957451 0.726342 O\n0.688875 0.042549 0.273658 O\n0.673784 0.793156 0.727342 O\n0.326216 0.206844 0.272658 O\n0.562819 0.871851 0.917324 O\n0.437181 0.128149 0.082676 O\n0.161665 0.703735 0.848621 O\n0.838335 0.296265 0.151379 O\n0.951063 0.081455 0.766325 O\n0.048937 0.918545 0.233675 O\n0.227724 0.303864 0.919488 O\n0.772276 0.696136 0.080512 O\n0.868796 0.417605 0.787598 O\n0.131204 0.582395 0.212402 O\n0.804735 0.184897 0.944603 O\n0.195265 0.815103 0.055397 O\n0.701696 0.915920 0.472691 O\n0.298304 0.084080 0.527309 O\n0.662932 0.689441 0.363726 O\n0.337068 0.310559 0.636274 O\n0.717629 0.658803 0.542164 O\n0.282371 0.341197 0.457836 O\n0.181229 0.730565 0.454115 O\n0.818771 0.269435 0.545885 O\n",
"nsites": 62,
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"elements": [
"Al",
"H",
"Se",
"N",
"O"
],
"chemical_system": "Al-H-N-O-Se",
"density": 2.0205010379394857,
"density_atomic": 0.10534811882870153,
"volume": 588.5249844927315,
"volume_molar": 5.7164198345033,
"formula_full": "Al2 H28 Se2 N2 O28",
"formula_reduced": "AlH14SeNO14",
"formula_anonymous": "ABCD14E14",
"energy": -350.63463497,
"energy_per_atom": -5.655397338225806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -331.39863497,
"band_gap": 3.5761000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.394000Z",
"spacegroup": 2
},
{
"id": "mp-693340",
"created_at": "2022-09-04T14:41:58.907406Z",
"structure_string": "Al4 Zn4 P8 H13 N3 O32\n1.0\n9.002909 0.000000 0.000000\n-1.370540 -9.392761 0.000000\n-1.242302 0.131235 -9.418411\nAl Zn P H N O\n4 4 8 13 3 32\ndirect\n0.064849 0.205720 0.950352 Al\n0.387079 0.569432 0.685672 Al\n0.611669 0.432375 0.310460 Al\n0.889236 0.690306 0.579294 Al\n0.126501 0.317052 0.445822 Zn\n0.448183 0.042577 0.795190 Zn\n0.559051 0.957015 0.207774 Zn\n0.935962 0.779350 0.027641 Zn\n0.094142 0.917514 0.789237 P\n0.036446 0.432234 0.711376 P\n0.472546 0.293114 0.562630 P\n0.584414 0.782695 0.914574 P\n0.411582 0.209436 0.084244 P\n0.547049 0.706895 0.445006 P\n0.956177 0.558043 0.295680 P\n0.918014 0.074971 0.199677 P\n0.255470 0.636447 0.983615 H\n0.175939 0.591616 0.131253 H\n0.147855 0.093432 0.320083 H\n0.270851 0.475368 0.057424 H\n0.369151 0.624951 0.135898 H\n0.623210 0.377225 0.873506 H\n0.719556 0.538016 0.937731 H\n0.778067 0.975872 0.625879 H\n0.675893 0.111361 0.591748 H\n0.813662 0.411501 0.879583 H\n0.736228 0.383353 0.028971 H\n0.769525 0.051781 0.464194 H\n0.869227 0.142075 0.605658 H\n0.268131 0.581934 0.077314 N\n0.722477 0.427072 0.929929 N\n0.773607 0.069491 0.572009 N\n0.102179 0.813270 0.913555 O\n0.016414 0.363614 0.859257 O\n0.036661 0.057316 0.835875 O\n0.006143 0.310456 0.601443 O\n0.052306 0.127688 0.332944 O\n0.089279 0.475373 0.333956 O\n0.196312 0.516581 0.713469 O\n0.244429 0.954457 0.731545 O\n0.250327 0.254825 0.038039 O\n0.322013 0.262440 0.465327 O\n0.410107 0.663265 0.528209 O\n0.461962 0.659970 0.843588 O\n0.467616 0.410728 0.676158 O\n0.485640 0.183170 0.952293 O\n0.600249 0.912867 0.817842 O\n0.541810 0.854618 0.385825 O\n0.520455 0.161794 0.640104 O\n0.399382 0.081850 0.184104 O\n0.532642 0.815417 0.057167 O\n0.538702 0.595337 0.322571 O\n0.505202 0.345338 0.160312 O\n0.601311 0.344049 0.471652 O\n0.693910 0.699653 0.550443 O\n0.733456 0.715789 0.934318 O\n0.769475 0.075515 0.258912 O\n0.801369 0.456944 0.277711 O\n0.920306 0.538288 0.685100 O\n0.971230 0.851089 0.665966 O\n0.951834 0.670652 0.413389 O\n0.958278 0.933517 0.160381 O\n0.982824 0.624955 0.152712 O\n0.937729 0.186252 0.080311 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
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"Zn",
"P",
"H",
"N",
"O"
],
"chemical_system": "Al-H-N-O-P-Zn",
"density": 2.4695305046139016,
"density_atomic": 0.08035746051507252,
"volume": 796.4412960511069,
"volume_molar": 7.494189987338434,
"formula_full": "Al4 Zn4 P8 H13 N3 O32",
"formula_reduced": "Al4Zn4P8H13N3O32",
"formula_anonymous": "A3B4C4D8E13F32",
"energy": -433.35944626,
"energy_per_atom": -6.7712413478125,
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"energy_uncorrected": -410.29244626,
"band_gap": 4.1775,
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"total_magnetization": 0.0001412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.821000Z",
"spacegroup": 1
},
{
"id": "mp-1215028",
"created_at": "2022-09-04T14:42:01.681149Z",
"structure_string": "Al4 P6 H24 N6 O24\n1.0\n5.195785 6.710480 0.000000\n-5.195785 6.710480 0.000000\n0.000000 3.261302 8.343130\nAl P H N O\n4 6 24 6 24\ndirect\n0.753572 0.909784 0.583536 Al\n0.246428 0.090216 0.416464 Al\n0.090216 0.246428 0.916464 Al\n0.909784 0.753572 0.083536 Al\n0.417652 0.170737 0.656261 P\n0.582348 0.829263 0.343739 P\n0.829263 0.582348 0.843739 P\n0.170737 0.417652 0.156261 P\n0.993878 0.006122 0.750000 P\n0.006122 0.993878 0.250000 P\n0.466667 0.221460 0.985074 H\n0.533333 0.778540 0.014926 H\n0.778540 0.533333 0.514926 H\n0.221460 0.466667 0.485074 H\n0.511006 0.583059 0.790869 H\n0.488994 0.416941 0.209131 H\n0.416941 0.488994 0.709131 H\n0.583059 0.511006 0.290869 H\n0.643678 0.124197 0.873909 H\n0.356322 0.875803 0.126091 H\n0.875803 0.356322 0.626091 H\n0.124197 0.643678 0.373909 H\n0.392711 0.702280 0.657417 H\n0.607289 0.297720 0.342583 H\n0.297720 0.607289 0.842583 H\n0.702280 0.392711 0.157417 H\n0.627952 0.106337 0.067731 H\n0.372048 0.893663 0.932269 H\n0.893663 0.372048 0.432269 H\n0.106337 0.627952 0.567731 H\n0.648422 0.296843 0.930514 H\n0.351578 0.703156 0.069486 H\n0.703156 0.351578 0.569486 H\n0.296844 0.648422 0.430514 H\n0.401334 0.598666 0.750000 N\n0.598666 0.401334 0.250000 N\n0.595701 0.187198 0.965852 N\n0.404299 0.812802 0.034148 N\n0.812802 0.404299 0.534148 N\n0.187198 0.595701 0.465852 N\n0.326458 0.215200 0.518436 O\n0.673542 0.784800 0.481564 O\n0.784800 0.673542 0.981564 O\n0.215200 0.326458 0.018436 O\n0.505931 0.315191 0.635218 O\n0.494069 0.684809 0.364782 O\n0.684809 0.494069 0.864782 O\n0.315191 0.505931 0.135218 O\n0.824748 0.016183 0.710811 O\n0.175252 0.983817 0.289189 O\n0.983817 0.175252 0.789189 O\n0.016183 0.824748 0.210811 O\n0.540809 0.000825 0.660878 O\n0.459191 0.999175 0.339122 O\n0.999175 0.459191 0.839122 O\n0.000825 0.540809 0.160878 O\n0.140239 0.972616 0.604980 O\n0.859761 0.027384 0.395020 O\n0.027384 0.859761 0.895020 O\n0.972616 0.140239 0.104980 O\n0.291194 0.139994 0.822237 O\n0.708806 0.860006 0.177763 O\n0.860006 0.708806 0.677763 O\n0.139994 0.291194 0.322237 O\n",
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"elements": [
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"chemical_system": "Al-H-N-O-P",
"density": 2.243363443740764,
"density_atomic": 0.11000595851479913,
"volume": 581.7866674139298,
"volume_molar": 5.47437688040311,
"formula_full": "Al4 P6 H24 N6 O24",
"formula_reduced": "Al2P3H12(NO4)3",
"formula_anonymous": "A2B3C3D12E12",
"energy": -416.15239246,
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"updated_at": "2021-11-28T01:35:35.011000Z",
"spacegroup": 15
},
{
"id": "mp-1215089",
"created_at": "2022-09-04T14:40:08.649614Z",
"structure_string": "Al8 P8 H24 N4 O44\n1.0\n9.602610 0.000000 0.000000\n0.000000 9.700641 0.000000\n0.000000 0.000000 9.954659\nAl P H N O\n8 8 24 4 44\ndirect\n0.147426 0.512002 0.182498 Al\n0.352574 0.487998 0.682498 Al\n0.852574 0.012002 0.317502 Al\n0.647426 0.987998 0.817502 Al\n0.397510 0.256513 0.137260 Al\n0.102490 0.743487 0.637260 Al\n0.602490 0.756513 0.362740 Al\n0.897510 0.243487 0.862740 Al\n0.417112 0.479420 0.361624 P\n0.082888 0.520580 0.861624 P\n0.582888 0.979420 0.138376 P\n0.917112 0.020580 0.638376 P\n0.076427 0.199870 0.142971 P\n0.423573 0.800130 0.642971 P\n0.923573 0.699870 0.357029 P\n0.576427 0.300130 0.857029 P\n0.469841 0.219861 0.438173 H\n0.030159 0.780139 0.938173 H\n0.530159 0.719861 0.061827 H\n0.969841 0.280139 0.561827 H\n0.329519 0.241269 0.597462 H\n0.170481 0.758731 0.097462 H\n0.670481 0.741269 0.902538 H\n0.829519 0.258731 0.402538 H\n0.483839 0.049597 0.476486 H\n0.016161 0.950403 0.976486 H\n0.516161 0.549597 0.023514 H\n0.983839 0.450403 0.523514 H\n0.026582 0.335500 0.402213 H\n0.473418 0.664500 0.902213 H\n0.973418 0.835500 0.097787 H\n0.526582 0.164500 0.597787 H\n0.124387 0.347535 0.545405 H\n0.375613 0.652465 0.045405 H\n0.875613 0.847535 0.954595 H\n0.624387 0.152465 0.454595 H\n0.212301 0.568730 0.492596 H\n0.287699 0.431270 0.992596 H\n0.787699 0.068730 0.007404 H\n0.712301 0.931270 0.507404 H\n0.022471 0.353703 0.505430 N\n0.477529 0.646297 0.005430 N\n0.977529 0.853703 0.994570 N\n0.522471 0.146297 0.494570 N\n0.260567 0.512855 0.339317 O\n0.239433 0.487145 0.839317 O\n0.739433 0.012855 0.160683 O\n0.760567 0.987145 0.660683 O\n0.293110 0.093368 0.757406 O\n0.206890 0.906632 0.257406 O\n0.706890 0.593368 0.742594 O\n0.793110 0.406632 0.242594 O\n0.999414 0.088136 0.221224 O\n0.500586 0.911864 0.721224 O\n0.000586 0.588136 0.278776 O\n0.499414 0.411864 0.778776 O\n0.059985 0.339295 0.219811 O\n0.440015 0.660705 0.719811 O\n0.940015 0.839295 0.280189 O\n0.559985 0.160705 0.780189 O\n0.487071 0.093152 0.190821 O\n0.012929 0.906848 0.690821 O\n0.512929 0.593152 0.309179 O\n0.987071 0.406848 0.809179 O\n0.056119 0.540597 0.014347 O\n0.443881 0.459403 0.514347 O\n0.943881 0.040597 0.485653 O\n0.556119 0.959403 0.985653 O\n0.018989 0.211472 0.998871 O\n0.481011 0.788528 0.498871 O\n0.981011 0.711472 0.501129 O\n0.518989 0.288528 0.001129 O\n0.229784 0.685132 0.129506 O\n0.270216 0.314868 0.629506 O\n0.770216 0.185132 0.370494 O\n0.729784 0.814868 0.870494 O\n0.450472 0.338243 0.294347 O\n0.049528 0.661757 0.794347 O\n0.549528 0.838243 0.205653 O\n0.950472 0.161757 0.705653 O\n0.295387 0.417404 0.091382 O\n0.204613 0.582596 0.591382 O\n0.704613 0.917404 0.408618 O\n0.795387 0.082596 0.908618 O\n0.232955 0.158890 0.137091 O\n0.267045 0.841110 0.637091 O\n0.767045 0.658890 0.362909 O\n0.732955 0.341110 0.862909 O\n",
"nsites": 88,
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"elements": [
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"P",
"H",
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"O"
],
"chemical_system": "Al-H-N-O-P",
"density": 2.234547444050378,
"density_atomic": 0.0949000761796714,
"volume": 927.2911418257694,
"volume_molar": 6.345770206336257,
"formula_full": "Al8 P8 H24 N4 O44",
"formula_reduced": "Al2P2H6NO11",
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"energy": -572.52842065,
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"updated_at": "2021-11-28T01:34:48.066000Z",
"spacegroup": 19
},
{
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"elements": [
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"formula_full": "Al22 H4 N2 O34",
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"updated_at": "2021-11-28T01:37:12.463000Z",
"spacegroup": 40
},
{
"id": "mp-1211222",
"created_at": "2022-09-04T14:42:50.145432Z",
"structure_string": "Na8 Al12 Si12 H4 N4 O48\n1.0\n5.375566 0.000000 0.000000\n0.000000 15.562973 0.000000\n0.000000 0.000000 17.697073\nNa Al Si H N O\n8 12 12 4 4 48\ndirect\n0.691742 0.724643 0.404710 Na\n0.191742 0.275357 0.595290 Na\n0.691742 0.775357 0.904710 Na\n0.191742 0.224643 0.095290 Na\n0.195716 0.769908 0.089768 Na\n0.695716 0.230092 0.910232 Na\n0.195716 0.730092 0.589768 Na\n0.695716 0.269908 0.410232 Na\n0.722129 0.756618 0.191335 Al\n0.222129 0.243382 0.808665 Al\n0.722129 0.743382 0.691335 Al\n0.222129 0.256618 0.308665 Al\n0.759420 0.395030 0.039635 Al\n0.259420 0.604970 0.960365 Al\n0.759420 0.104970 0.539635 Al\n0.259420 0.895030 0.460365 Al\n0.745906 0.398549 0.544458 Al\n0.245906 0.601451 0.455542 Al\n0.745906 0.101451 0.044458 Al\n0.245906 0.898549 0.955542 Al\n0.788963 0.453628 0.175059 Si\n0.288963 0.546372 0.824941 Si\n0.788963 0.046372 0.675059 Si\n0.288963 0.953628 0.324941 Si\n0.748799 0.891647 0.053448 Si\n0.248799 0.108353 0.946552 Si\n0.748799 0.608353 0.553448 Si\n0.248799 0.391647 0.446552 Si\n0.758327 0.612596 0.062492 Si\n0.258327 0.387404 0.937508 Si\n0.758327 0.887404 0.562492 Si\n0.258327 0.112596 0.437508 Si\n0.563055 0.473871 0.220147 H\n0.063055 0.526129 0.779853 H\n0.563055 0.026129 0.720147 H\n0.063055 0.973871 0.279853 H\n0.564116 0.994846 0.280622 N\n0.064116 0.005154 0.719378 N\n0.564116 0.505154 0.780622 N\n0.064116 0.494846 0.219378 N\n0.812320 0.840905 0.131988 O\n0.312320 0.159095 0.868012 O\n0.812320 0.659095 0.631988 O\n0.312320 0.340905 0.368012 O\n0.399639 0.778111 0.203501 O\n0.899639 0.221889 0.796499 O\n0.399639 0.721889 0.703501 O\n0.899639 0.278111 0.296499 O\n0.765894 0.505713 0.085315 O\n0.265894 0.494287 0.914685 O\n0.765894 0.994287 0.585315 O\n0.265894 0.005713 0.414685 O\n0.761858 0.994068 0.065055 O\n0.261858 0.005932 0.934945 O\n0.761858 0.505932 0.565055 O\n0.261858 0.494068 0.434945 O\n0.477105 0.860369 0.020037 O\n0.977105 0.139631 0.979963 O\n0.477105 0.639631 0.520037 O\n0.977105 0.360369 0.479963 O\n0.807897 0.663275 0.140303 O\n0.307897 0.336725 0.859697 O\n0.807897 0.836725 0.640303 O\n0.307897 0.163275 0.359697 O\n0.974625 0.627757 0.000058 O\n0.474625 0.372243 0.999942 O\n0.974625 0.872243 0.500058 O\n0.474625 0.127757 0.499942 O\n0.963128 0.858336 0.992431 O\n0.463128 0.141664 0.007569 O\n0.963128 0.641664 0.492431 O\n0.463128 0.358336 0.507569 O\n0.489597 0.631556 0.024631 O\n0.989597 0.368444 0.975369 O\n0.489597 0.868444 0.524631 O\n0.989597 0.131556 0.475369 O\n0.810595 0.360633 0.133123 O\n0.310595 0.639367 0.866877 O\n0.810595 0.139367 0.633123 O\n0.310595 0.860633 0.366877 O\n0.807930 0.158708 0.130363 O\n0.307930 0.841292 0.869637 O\n0.807930 0.341292 0.630363 O\n0.307930 0.658708 0.369637 O\n0.800939 0.760068 0.287232 O\n0.300939 0.239932 0.712768 O\n0.800939 0.739932 0.787232 O\n0.300939 0.260068 0.212768 O\n",
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"elements": [
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"formula_full": "Na8 Al12 Si12 H4 N4 O48",
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"updated_at": "2021-11-28T01:35:52.502000Z",
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}
]
}