HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12138",
"results": [
{
"id": "mp-1197156",
"created_at": "2022-09-04T14:42:19.622130Z",
"structure_string": "Ni2 H40 C24 S4 N4 O16\n1.0\n5.242584 0.000000 0.000000\n0.000000 13.313094 0.000000\n0.000000 12.535358 13.707181\nNi H C S N O\n2 40 24 4 4 16\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.326870 0.057465 0.338082 H\n0.173130 0.057465 0.838082 H\n0.673130 0.942535 0.661918 H\n0.826870 0.942535 0.161918 H\n0.083739 0.007877 0.408118 H\n0.416261 0.007877 0.908118 H\n0.916261 0.992123 0.591882 H\n0.583739 0.992123 0.091882 H\n0.483484 0.158585 0.166426 H\n0.016516 0.158585 0.666426 H\n0.516516 0.841415 0.833574 H\n0.983484 0.841415 0.333574 H\n0.647319 0.027529 0.247386 H\n0.852681 0.027529 0.747386 H\n0.352681 0.972471 0.752614 H\n0.147319 0.972471 0.252614 H\n0.129202 0.415557 0.664813 H\n0.370798 0.415557 0.164813 H\n0.870798 0.584443 0.335187 H\n0.629202 0.584443 0.835187 H\n0.338946 0.336407 0.765797 H\n0.161054 0.336407 0.265797 H\n0.661054 0.663593 0.234203 H\n0.838946 0.663593 0.734203 H\n0.226150 0.506856 0.699776 H\n0.273850 0.506856 0.199776 H\n0.773850 0.493144 0.300224 H\n0.726150 0.493144 0.800224 H\n0.709375 0.309687 0.692407 H\n0.790625 0.309687 0.192407 H\n0.290625 0.690313 0.307593 H\n0.209375 0.690313 0.807593 H\n0.473482 0.353867 0.606418 H\n0.026518 0.353867 0.106418 H\n0.526518 0.646133 0.393582 H\n0.973482 0.646133 0.893582 H\n0.766295 0.448429 0.564426 H\n0.733705 0.448429 0.064426 H\n0.233705 0.551571 0.435574 H\n0.266295 0.551571 0.935574 H\n0.512624 0.725294 0.570027 C\n0.987376 0.725294 0.070027 C\n0.487376 0.274706 0.429973 C\n0.012624 0.274706 0.929973 C\n0.584910 0.613934 0.577343 C\n0.915090 0.613934 0.077343 C\n0.415090 0.386066 0.422657 C\n0.084910 0.386066 0.922657 C\n0.786045 0.699192 0.502038 C\n0.713955 0.699192 0.002038 C\n0.213955 0.300808 0.497962 C\n0.286045 0.300808 0.997962 C\n0.710874 0.809599 0.498971 C\n0.789126 0.809599 0.998971 C\n0.289126 0.190401 0.501029 C\n0.210874 0.190401 0.001029 C\n0.286013 0.433787 0.693979 C\n0.213987 0.433787 0.193979 C\n0.713987 0.566213 0.306021 C\n0.786013 0.566213 0.806021 C\n0.621901 0.395358 0.621881 C\n0.878099 0.395358 0.121881 C\n0.378099 0.604642 0.378119 C\n0.121901 0.604642 0.878119 C\n0.303407 0.769663 0.612176 S\n0.196593 0.769663 0.112176 S\n0.696593 0.230337 0.387824 S\n0.803407 0.230337 0.887824 S\n0.504036 0.488289 0.628432 N\n0.995964 0.488289 0.128432 N\n0.495964 0.511711 0.371568 N\n0.004036 0.511711 0.871568 N\n0.937255 0.683035 0.458747 O\n0.562745 0.683035 0.958747 O\n0.062745 0.316965 0.541253 O\n0.437255 0.316965 0.041253 O\n0.769489 0.931560 0.455030 O\n0.730511 0.931560 0.955030 O\n0.230511 0.068440 0.544970 O\n0.269489 0.068440 0.044970 O\n0.247221 0.058809 0.385640 O\n0.252779 0.058809 0.885640 O\n0.752779 0.941191 0.614360 O\n0.747221 0.941191 0.114360 O\n0.478996 0.069718 0.235029 O\n0.021004 0.069718 0.735029 O\n0.521004 0.930282 0.764971 O\n0.978996 0.930282 0.264971 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.5382506860453908,
"density_atomic": 0.09407407693979275,
"volume": 956.6928842427001,
"volume_molar": 6.401488014444362,
"formula_full": "Ni2 H40 C24 S4 N4 O16",
"formula_reduced": "NiH20C12S2(NO4)2",
"formula_anonymous": "AB2C2D8E12F20",
"energy": -548.82148176,
"energy_per_atom": -6.098016464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.29148176,
"band_gap": 2.5194,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9979627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.469000Z",
"spacegroup": 14
},
{
"id": "mp-1201334",
"created_at": "2022-09-04T14:41:25.507815Z",
"structure_string": "Ni1 H20 Pd1 C4 N4 O12\n1.0\n7.190677 0.000000 0.000000\n0.000000 7.451019 0.000000\n3.595339 3.725510 7.517082\nNi H Pd C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.030816 0.704837 0.167982 H\n0.801202 0.127181 0.167982 H\n0.969184 0.872819 0.832018 H\n0.198798 0.295163 0.832018 H\n0.788293 0.672313 0.200876 H\n0.010831 0.126811 0.200876 H\n0.211707 0.873189 0.799124 H\n0.989169 0.327687 0.799124 H\n0.879769 0.484103 0.313582 H\n0.806650 0.202315 0.313582 H\n0.120231 0.797685 0.686418 H\n0.193350 0.515897 0.686418 H\n0.204954 0.321788 0.370971 H\n0.424075 0.307241 0.370971 H\n0.795046 0.692759 0.629029 H\n0.575925 0.678212 0.629029 H\n0.448835 0.593290 0.108544 H\n0.442621 0.298166 0.108544 H\n0.551165 0.701834 0.891456 H\n0.557379 0.406710 0.891456 H\n0.000000 0.500000 0.000000 Pd\n0.571663 0.172586 0.638845 C\n0.789493 0.188570 0.638845 C\n0.428337 0.811430 0.361155 C\n0.210507 0.827414 0.361155 C\n0.913291 0.603186 0.191646 N\n0.895063 0.205169 0.191646 N\n0.086709 0.794831 0.808354 N\n0.104937 0.396814 0.808354 N\n0.567617 0.232615 0.490418 O\n0.941965 0.276967 0.490418 O\n0.432383 0.723033 0.509582 O\n0.058035 0.767385 0.509582 O\n0.415736 0.098823 0.791111 O\n0.793153 0.110066 0.791111 O\n0.584264 0.889934 0.208889 O\n0.206847 0.901177 0.208889 O\n0.354813 0.354813 0.290374 O\n0.645187 0.645187 0.709626 O\n0.500000 0.723303 0.000000 O\n0.500000 0.276697 0.000000 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ni",
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-Pd",
"density": 1.9845472307263918,
"density_atomic": 0.104283248376944,
"volume": 402.74924931553807,
"volume_molar": 5.774792072291676,
"formula_full": "Ni1 H20 Pd1 C4 N4 O12",
"formula_reduced": "NiH20PdC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -252.73446314,
"energy_per_atom": -6.017487217619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.50546314,
"band_gap": 3.0660000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0197312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.256000Z",
"spacegroup": 23
},
{
"id": "mp-1197007",
"created_at": "2022-09-04T14:39:58.810126Z",
"structure_string": "Ni1 H20 Pt1 C4 N4 O12\n1.0\n-3.622701 3.793413 7.476489\n3.622701 -3.793413 7.476489\n3.622701 3.793413 -7.476489\nNi H Pt C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.500000 0.000000 Ni\n0.629794 0.808888 0.608393 H\n0.200494 0.021401 0.391607 H\n0.799506 0.191112 0.820906 H\n0.370206 0.978599 0.179094 H\n0.637693 0.022281 0.854277 H\n0.168004 0.783416 0.145723 H\n0.831996 0.977719 0.615412 H\n0.362307 0.216584 0.384588 H\n0.699580 0.818336 0.834579 H\n0.983757 0.865001 0.165421 H\n0.016243 0.181664 0.881244 H\n0.300420 0.134999 0.118756 H\n0.810140 0.422327 0.606109 H\n0.816218 0.204031 0.393891 H\n0.183782 0.577673 0.387813 H\n0.189860 0.795969 0.612187 H\n0.795675 0.444703 0.348940 H\n0.095763 0.446735 0.651060 H\n0.904237 0.555297 0.350972 H\n0.204325 0.553265 0.649028 H\n0.000000 0.000000 0.000000 Pt\n0.682065 0.788404 0.110371 C\n0.678033 0.571694 0.889629 C\n0.321967 0.211596 0.893661 C\n0.317935 0.428306 0.106339 C\n0.708700 0.901978 0.802092 N\n0.099886 0.906608 0.197908 N\n0.900114 0.098022 0.806723 N\n0.291300 0.093392 0.193277 N\n0.609044 0.792262 0.193554 O\n0.598708 0.415490 0.806446 O\n0.401292 0.207738 0.816782 O\n0.390956 0.584510 0.183218 O\n0.757580 0.940895 0.187751 O\n0.753144 0.569829 0.812249 O\n0.246856 0.059105 0.816685 O\n0.242420 0.430171 0.183315 O\n0.774720 0.500000 0.274720 O\n0.225280 0.500000 0.725280 O\n0.853582 0.353582 0.500000 O\n0.146418 0.646418 0.500000 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ni",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-Pt",
"density": 2.3030458134538363,
"density_atomic": 0.10219484310065086,
"volume": 410.97964168930275,
"volume_molar": 5.892802980350823,
"formula_full": "Ni1 H20 Pt1 C4 N4 O12",
"formula_reduced": "NiH20PtC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -253.67535216,
"energy_per_atom": -6.039889337142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.44635216,
"band_gap": 2.3293,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011847,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.371000Z",
"spacegroup": 23
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 C\n0.823350 0.253549 0.823881 C\n0.323350 0.246451 0.176119 C\n0.892985 0.973108 0.132808 C\n0.176650 0.253549 0.676119 C\n0.502315 0.222996 0.607037 C\n0.749909 0.630091 0.086794 C\n0.497685 0.222996 0.892963 C\n0.234993 0.422255 0.601954 C\n0.002315 0.722996 0.892963 C\n0.676650 0.753549 0.823881 C\n0.392985 0.473108 0.367192 C\n0.765007 0.577745 0.398046 C\n0.734993 0.922255 0.898046 C\n0.676650 0.246451 0.323881 C\n0.323350 0.753549 0.676119 C\n0.749909 0.369909 0.586794 C\n0.500000 0.199196 0.750000 C\n0.892985 0.026892 0.632808 C\n0.734993 0.077745 0.398046 C\n0.750091 0.130091 0.086794 C\n0.607015 0.473108 0.132808 C\n0.497685 0.777004 0.392963 C\n0.392985 0.526892 0.867192 C\n0.107015 0.026892 0.867192 C\n0.500000 0.800804 0.250000 C\n0.234993 0.577745 0.101954 C\n0.997685 0.722996 0.607037 C\n0.000000 0.300804 0.250000 C\n0.750091 0.869909 0.586794 C\n0.502315 0.777004 0.107037 C\n0.249909 0.869909 0.913206 C\n0.249909 0.130091 0.413206 C\n0.265007 0.077745 0.101954 C\n0.107015 0.973108 0.367192 C\n0.250091 0.630091 0.413206 C\n0.176650 0.746451 0.176119 C\n0.607015 0.526892 0.632808 C\n0.765007 0.422255 0.898046 C\n0.997685 0.277004 0.107037 C\n0.265007 0.922255 0.601954 C\n0.002315 0.277004 0.392963 C\n0.219686 0.565920 0.260985 S\n0.219686 0.434080 0.760985 S\n0.719686 0.934080 0.739015 S\n0.780314 0.434080 0.739015 S\n0.280314 0.065920 0.260985 S\n0.280314 0.934080 0.760985 S\n0.719686 0.065920 0.239015 S\n0.780314 0.565920 0.239015 S\n0.495426 0.825536 0.441411 O\n0.000000 0.617489 0.750000 O\n0.500000 0.117489 0.750000 O\n0.504574 0.825536 0.058589 O\n0.995426 0.674464 0.558589 O\n0.004574 0.325536 0.441411 O\n0.500000 0.882511 0.250000 O\n0.504574 0.174464 0.558589 O\n0.004574 0.674464 0.941411 O\n0.995426 0.325536 0.058589 O\n0.000000 0.382511 0.250000 O\n0.495426 0.174464 0.941411 O\n0.556303 0.526184 0.567167 F\n0.211806 0.081296 0.868592 F\n0.110161 0.557162 0.106039 F\n0.254286 0.626814 0.041725 F\n0.389839 0.057162 0.106039 F\n0.195927 0.713324 0.398347 F\n0.181764 0.139935 0.473460 F\n0.254286 0.373186 0.541725 F\n0.211806 0.918704 0.368592 F\n0.711806 0.581296 0.631408 F\n0.556303 0.473816 0.067167 F\n0.201052 0.996403 0.097189 F\n0.701052 0.496403 0.402811 F\n0.389839 0.942838 0.606039 F\n0.201052 0.003597 0.597189 F\n0.554620 0.218150 0.324155 F\n0.610161 0.942838 0.893961 F\n0.693374 0.697731 0.766791 F\n0.977180 0.933075 0.177412 F\n0.943697 0.026184 0.567167 F\n0.193374 0.197731 0.733209 F\n0.306626 0.302269 0.233209 F\n0.804073 0.713324 0.101653 F\n0.054620 0.281850 0.675845 F\n0.788194 0.081296 0.631408 F\n0.054620 0.718150 0.175845 F\n0.318236 0.639935 0.473460 F\n0.943697 0.973816 0.067167 F\n0.298948 0.496403 0.097189 F\n0.554620 0.781850 0.824155 F\n0.745714 0.373186 0.958275 F\n0.788194 0.918704 0.131408 F\n0.843834 0.568149 0.074357 F\n0.754286 0.873186 0.958275 F\n0.245714 0.126814 0.041725 F\n0.056303 0.026184 0.932833 F\n0.681764 0.639935 0.026540 F\n0.181764 0.860065 0.973460 F\n0.693374 0.302269 0.266791 F\n0.656166 0.931851 0.574357 F\n0.701052 0.503597 0.902811 F\n0.843834 0.431851 0.574357 F\n0.798948 0.996403 0.402811 F\n0.745714 0.626814 0.458275 F\n0.806626 0.802269 0.266791 F\n0.522820 0.566925 0.677412 F\n0.193374 0.802269 0.233209 F\n0.443697 0.473816 0.432833 F\n0.803501 0.201746 0.882694 F\n0.696499 0.701746 0.882694 F\n0.022820 0.933075 0.322588 F\n0.945380 0.718150 0.324155 F\n0.303501 0.701746 0.617306 F\n0.977180 0.066925 0.677412 F\n0.818236 0.860065 0.526540 F\n0.303501 0.298254 0.117306 F\n0.477180 0.433075 0.322588 F\n0.803501 0.798254 0.382694 F\n0.022820 0.066925 0.822588 F\n0.196499 0.798254 0.117306 F\n0.477180 0.566925 0.822588 F\n0.304073 0.213324 0.398347 F\n0.798948 0.003597 0.902811 F\n0.196499 0.201746 0.617306 F\n0.445380 0.781850 0.675845 F\n0.318236 0.360065 0.973460 F\n0.056303 0.973816 0.432833 F\n0.298948 0.503597 0.597189 F\n0.711806 0.418704 0.131408 F\n0.110161 0.442838 0.606039 F\n0.343834 0.068149 0.425643 F\n0.695927 0.213324 0.101653 F\n0.156166 0.568149 0.425643 F\n0.681764 0.360065 0.526540 F\n0.945380 0.281850 0.824155 F\n0.610161 0.057162 0.393961 F\n0.656166 0.068149 0.074357 F\n0.889839 0.557162 0.393961 F\n0.443697 0.526184 0.932833 F\n0.696499 0.298254 0.382694 F\n0.889839 0.442838 0.893961 F\n0.343834 0.931851 0.925643 F\n0.818236 0.139935 0.026540 F\n0.288194 0.581296 0.868592 F\n0.245714 0.873186 0.541725 F\n0.304073 0.786676 0.898347 F\n0.195927 0.286676 0.898347 F\n0.306626 0.697731 0.733209 F\n0.156166 0.431851 0.925643 F\n0.804073 0.286676 0.601653 F\n0.695927 0.786676 0.601653 F\n0.754286 0.126814 0.458275 F\n0.445380 0.218150 0.175845 F\n0.806626 0.197731 0.766791 F\n0.288194 0.418704 0.368592 F\n0.522820 0.433075 0.177412 F\n",
"nsites": 184,
"nelements": 6,
"elements": [
"Ni",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Ni-O-P-S",
"density": 2.1547885302532945,
"density_atomic": 0.06340126792663141,
"volume": 2902.150162247964,
"volume_molar": 9.49845477375765,
"formula_full": "Ni8 P16 C44 S8 O12 F96",
"formula_reduced": "Ni2P4C11S2(OF8)3",
"formula_anonymous": "A2B2C3D4E11F24",
"energy": -1076.59129021,
"energy_per_atom": -5.851039620706521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.64329021,
"band_gap": 4.396599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.688000Z",
"spacegroup": 60
},
{
"id": "mp-1197228",
"created_at": "2022-09-04T14:44:52.970857Z",
"structure_string": "Ni2 P8 H36 C4 N4 O30\n1.0\n-9.337408 0.000000 0.000000\n-0.064936 -9.404758 0.000000\n3.146722 0.184305 8.984243\nNi P H C N O\n2 8 36 4 4 30\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.290053 0.200423 0.482707 P\n0.709947 0.799577 0.517293 P\n0.246894 0.142191 0.787395 P\n0.753106 0.857809 0.212605 P\n0.198297 0.703202 0.478650 P\n0.801703 0.296798 0.521350 P\n0.434407 0.643667 0.778909 P\n0.565593 0.356333 0.221091 P\n0.418774 0.158307 0.326598 H\n0.581226 0.841693 0.673402 H\n0.388185 0.146619 0.036186 H\n0.611815 0.853381 0.963814 H\n0.964196 0.659723 0.311474 H\n0.035804 0.340277 0.688526 H\n0.523769 0.601491 0.017017 H\n0.476231 0.398509 0.982983 H\n0.178377 0.458392 0.261767 H\n0.821623 0.541608 0.738233 H\n0.210462 0.490825 0.117745 H\n0.789538 0.509175 0.882255 H\n0.079998 0.841053 0.054219 H\n0.920002 0.158947 0.945781 H\n0.188071 0.967274 0.080158 H\n0.811929 0.032726 0.919842 H\n0.103590 0.125649 0.182966 H\n0.896410 0.874351 0.817034 H\n0.128272 0.267798 0.110058 H\n0.871728 0.732202 0.889942 H\n0.555191 0.184170 0.865527 H\n0.444809 0.815830 0.134473 H\n0.512009 0.316663 0.741666 H\n0.487991 0.683337 0.258334 H\n0.610351 0.173880 0.719391 H\n0.389649 0.826120 0.280609 H\n0.134881 0.682358 0.840007 H\n0.865119 0.317642 0.159993 H\n0.025409 0.738779 0.669354 H\n0.974591 0.261221 0.330646 H\n0.173890 0.832179 0.764920 H\n0.826110 0.167821 0.235080 H\n0.397854 0.020200 0.662681 H\n0.602146 0.979800 0.337319 H\n0.196463 0.528633 0.665227 H\n0.803537 0.471367 0.334773 H\n0.373997 0.133704 0.673342 C\n0.626003 0.866296 0.326658 C\n0.231739 0.640572 0.671310 C\n0.768261 0.359428 0.328690 C\n0.520747 0.206593 0.753654 N\n0.479253 0.793407 0.246346 N\n0.138200 0.726021 0.743150 N\n0.861800 0.273979 0.256850 N\n0.120556 0.166068 0.436297 O\n0.879444 0.833932 0.563703 O\n0.324326 0.356947 0.476761 O\n0.675674 0.643053 0.523239 O\n0.367364 0.105225 0.389330 O\n0.632636 0.894775 0.610670 O\n0.194778 0.293431 0.798152 O\n0.805222 0.706569 0.201848 O\n0.130188 0.025110 0.724495 O\n0.869812 0.974890 0.275505 O\n0.362028 0.088989 0.941623 O\n0.637972 0.911011 0.058377 O\n0.162818 0.859622 0.479484 O\n0.837182 0.140378 0.520516 O\n0.058498 0.610315 0.381984 O\n0.941502 0.389685 0.618016 O\n0.340374 0.662233 0.442684 O\n0.659626 0.337767 0.557316 O\n0.510186 0.517651 0.729335 O\n0.489814 0.482349 0.270665 O\n0.506593 0.788805 0.786102 O\n0.493407 0.211195 0.213898 O\n0.422805 0.616099 0.942991 O\n0.577195 0.383901 0.057009 O\n0.138585 0.441596 0.153771 O\n0.861415 0.558404 0.846229 O\n0.188579 0.865559 0.100759 O\n0.811421 0.134441 0.899241 O\n0.102780 0.164380 0.088456 O\n0.897220 0.835620 0.911544 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ni",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-P",
"density": 2.074228480127421,
"density_atomic": 0.10646916189799323,
"volume": 788.9608455871884,
"volume_molar": 5.656230078874612,
"formula_full": "Ni2 P8 H36 C4 N4 O30",
"formula_reduced": "NiP4H18C2N2O15",
"formula_anonymous": "AB2C2D4E15F18",
"energy": -510.1180093800001,
"energy_per_atom": -6.072833445000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.98200938,
"band_gap": 4.560899999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9996103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.072000Z",
"spacegroup": 2
},
{
"id": "mp-729296",
"created_at": "2022-09-04T14:47:26.293226Z",
"structure_string": "Ni10 Sb2 H34 C30 N2 O18\n1.0\n10.066069 0.000000 0.000000\n-0.446987 11.450476 0.000000\n-0.341017 -5.541493 10.237243\nNi Sb H C N O\n10 2 34 30 2 18\ndirect\n0.290147 0.613188 0.634434 Ni\n0.709853 0.386812 0.365566 Ni\n0.416932 0.686410 0.446964 Ni\n0.583068 0.313590 0.553036 Ni\n0.319220 0.366102 0.556605 Ni\n0.680780 0.633898 0.443395 Ni\n0.265109 0.477199 0.386040 Ni\n0.734891 0.522801 0.613960 Ni\n0.508243 0.505503 0.727276 Ni\n0.491757 0.494497 0.272724 Ni\n0.542390 0.679786 0.644240 Sb\n0.457610 0.320214 0.355760 Sb\n0.702391 0.884956 0.828228 H\n0.297609 0.115044 0.171772 H\n0.548554 0.877981 0.895525 H\n0.451446 0.122019 0.104475 H\n0.580209 0.088752 0.882229 H\n0.419791 0.911248 0.117771 H\n0.595255 0.998810 0.711055 H\n0.404745 0.001190 0.288945 H\n0.442086 0.992181 0.778952 H\n0.557914 0.007819 0.221048 H\n0.938670 0.998742 0.216878 H\n0.061330 0.001258 0.783122 H\n0.880238 0.887146 0.051275 H\n0.119762 0.112854 0.948725 H\n0.784451 0.900884 0.184748 H\n0.215549 0.099116 0.815252 H\n0.940861 0.587473 0.074556 H\n0.059139 0.412527 0.925444 H\n0.785912 0.665701 0.103131 H\n0.214088 0.334299 0.896869 H\n0.881817 0.651714 0.969303 H\n0.118183 0.348286 0.030697 H\n0.019721 0.735148 0.294038 H\n0.980279 0.264852 0.705962 H\n0.019451 0.911984 0.354760 H\n0.980549 0.088016 0.645240 H\n0.864670 0.814926 0.323509 H\n0.135330 0.185074 0.676491 H\n0.146972 0.716920 0.116370 H\n0.853028 0.283080 0.883630 H\n0.086408 0.781895 0.011756 H\n0.913592 0.218105 0.988244 H\n0.145199 0.893234 0.177553 H\n0.854801 0.106766 0.822447 H\n0.257827 0.761466 0.774837 C\n0.742173 0.238534 0.225163 C\n0.355992 0.843791 0.496069 C\n0.644008 0.156209 0.503931 C\n0.215710 0.219471 0.472159 C\n0.784290 0.780529 0.527841 C\n0.146831 0.351512 0.280115 C\n0.853169 0.648488 0.719885 C\n0.477709 0.599197 0.893775 C\n0.522291 0.400803 0.106225 C\n0.210951 0.488499 0.680529 C\n0.789049 0.511501 0.319471 C\n0.162636 0.609057 0.507670 C\n0.837364 0.390943 0.492330 C\n0.569130 0.671775 0.326669 C\n0.430870 0.328225 0.673331 C\n0.312589 0.569580 0.286481 C\n0.687411 0.430420 0.713519 C\n0.593939 0.878667 0.811278 C\n0.406061 0.121333 0.188722 C\n0.550442 0.995117 0.794139 C\n0.449558 0.004883 0.205861 C\n0.884569 0.904127 0.152010 C\n0.115431 0.095873 0.847990 C\n0.885849 0.664846 0.068566 C\n0.114151 0.335154 0.931434 C\n0.966181 0.815994 0.293234 C\n0.033819 0.184006 0.706766 C\n0.095067 0.796720 0.111619 C\n0.904933 0.203280 0.888381 C\n0.957849 0.795425 0.156447 N\n0.042151 0.204575 0.843553 N\n0.236633 0.857718 0.870137 O\n0.763367 0.142282 0.129863 O\n0.309385 0.943706 0.518817 O\n0.690615 0.056294 0.481183 O\n0.147695 0.122576 0.411691 O\n0.852305 0.877424 0.588309 O\n0.071942 0.264557 0.209319 O\n0.928058 0.735443 0.790681 O\n0.452532 0.658196 0.002902 O\n0.547468 0.341804 0.997098 O\n0.131965 0.493630 0.756509 O\n0.868035 0.506370 0.243491 O\n0.066179 0.665809 0.509470 O\n0.933821 0.334191 0.490530 O\n0.592327 0.737637 0.274196 O\n0.407673 0.262363 0.725804 O\n0.246961 0.585487 0.207823 O\n0.753039 0.414513 0.792177 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Ni",
"Sb",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-Sb",
"density": 2.1686960257277406,
"density_atomic": 0.08135884545714102,
"volume": 1179.9577471950704,
"volume_molar": 7.401949629647093,
"formula_full": "Ni10 Sb2 H34 C30 N2 O18",
"formula_reduced": "Ni5SbH17C15NO9",
"formula_anonymous": "ABC5D9E15F17",
"energy": -591.64474769,
"energy_per_atom": -6.162966121770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.76274769,
"band_gap": 1.4675999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.774000Z",
"spacegroup": 2
},
{
"id": "mp-1205162",
"created_at": "2022-09-04T14:45:05.358265Z",
"structure_string": "Np4 Cr4 H32 C8 N16 O32\n1.0\n13.167955 0.000000 0.000000\n0.000000 7.230132 0.000000\n0.000000 6.724415 11.425176\nNp Cr H C N O\n4 4 32 8 16 32\ndirect\n0.574155 0.062229 0.199969 Np\n0.925845 0.062229 0.699969 Np\n0.425845 0.937771 0.800031 Np\n0.074155 0.937771 0.300031 Np\n0.510556 0.628412 0.128930 Cr\n0.989444 0.628412 0.628930 Cr\n0.489444 0.371588 0.871070 Cr\n0.010556 0.371588 0.371070 Cr\n0.579742 0.820178 0.586620 H\n0.920258 0.820178 0.086620 H\n0.420258 0.179822 0.413380 H\n0.079742 0.179822 0.913380 H\n0.707445 0.848488 0.611985 H\n0.792555 0.848488 0.111985 H\n0.292555 0.151512 0.388015 H\n0.207445 0.151512 0.888015 H\n0.768904 0.225466 0.321964 H\n0.731096 0.225466 0.821964 H\n0.231096 0.774534 0.678036 H\n0.268904 0.774534 0.178036 H\n0.813378 0.074527 0.464717 H\n0.686622 0.074527 0.964717 H\n0.186622 0.925473 0.535283 H\n0.313378 0.925473 0.035283 H\n0.778848 0.749174 0.337620 H\n0.721152 0.749174 0.837620 H\n0.221152 0.250826 0.662380 H\n0.278848 0.250826 0.162380 H\n0.808311 0.508127 0.463741 H\n0.691689 0.508127 0.963741 H\n0.191689 0.491873 0.536259 H\n0.308311 0.491873 0.036259 H\n0.556056 0.359032 0.559825 H\n0.943944 0.359032 0.059825 H\n0.443944 0.640968 0.440175 H\n0.056056 0.640968 0.940175 H\n0.684688 0.290364 0.587629 H\n0.815312 0.290364 0.087629 H\n0.315312 0.709636 0.412371 H\n0.184688 0.709636 0.912371 H\n0.661484 0.036156 0.442304 C\n0.838516 0.036156 0.942304 C\n0.338516 0.963844 0.557696 C\n0.161484 0.963844 0.057696 C\n0.655587 0.575567 0.436510 C\n0.844413 0.575567 0.936510 C\n0.344413 0.424433 0.563490 C\n0.155587 0.424433 0.063490 C\n0.648410 0.890090 0.555561 N\n0.851590 0.890090 0.055561 N\n0.351590 0.109910 0.444439 N\n0.148410 0.109910 0.944439 N\n0.754458 0.121233 0.407440 N\n0.745542 0.121233 0.907440 N\n0.245542 0.878767 0.592560 N\n0.254458 0.878767 0.092560 N\n0.754956 0.613247 0.409698 N\n0.745044 0.613247 0.909698 N\n0.245044 0.386753 0.590302 N\n0.254956 0.386753 0.090302 N\n0.630191 0.393638 0.534529 N\n0.869809 0.393638 0.034529 N\n0.369809 0.606362 0.465471 N\n0.130191 0.606362 0.965471 N\n0.438678 0.049301 0.214435 O\n0.061322 0.049301 0.714435 O\n0.561322 0.950699 0.785565 O\n0.938678 0.950699 0.285565 O\n0.711543 0.069936 0.189105 O\n0.788457 0.069936 0.689105 O\n0.288457 0.930064 0.810895 O\n0.211543 0.930064 0.310895 O\n0.432396 0.529119 0.237650 O\n0.067604 0.529119 0.737650 O\n0.567604 0.470881 0.762350 O\n0.932396 0.470881 0.262350 O\n0.558584 0.252982 0.996382 O\n0.941416 0.252982 0.496382 O\n0.441416 0.747018 0.003618 O\n0.058584 0.747018 0.503618 O\n0.585711 0.811463 0.134758 O\n0.914289 0.811463 0.634758 O\n0.414289 0.188537 0.865242 O\n0.085711 0.188537 0.365242 O\n0.582678 0.431187 0.134400 O\n0.917322 0.431187 0.634400 O\n0.417322 0.568813 0.865600 O\n0.082678 0.568813 0.365600 O\n0.585757 0.706505 0.371909 O\n0.914243 0.706505 0.871909 O\n0.414243 0.293495 0.628091 O\n0.085757 0.293495 0.128091 O\n0.586684 0.092031 0.370209 O\n0.913316 0.092031 0.870209 O\n0.413316 0.907969 0.629791 O\n0.086684 0.907969 0.129791 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Np",
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-Np-O",
"density": 3.0843353759790384,
"density_atomic": 0.08825590530001032,
"volume": 1087.7459097344818,
"volume_molar": 6.823498937015941,
"formula_full": "Np4 Cr4 H32 C8 N16 O32",
"formula_reduced": "NpCrH8C2(NO2)4",
"formula_anonymous": "ABC2D4E8F8",
"energy": -688.76032988,
"energy_per_atom": -7.174586769583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.00432988,
"band_gap": 0.3299000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9975273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.920000Z",
"spacegroup": 14
},
{
"id": "mp-698125",
"created_at": "2022-09-04T14:48:24.718306Z",
"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n6.114212 5.321894 0.000000\n-6.114212 5.321894 0.000000\n0.000000 1.844027 11.650921\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.220283 0.779717 0.750000 Np\n0.779717 0.220283 0.250000 Np\n0.836749 0.819994 0.835359 H\n0.180006 0.163251 0.664641 H\n0.163251 0.180006 0.164641 H\n0.819994 0.836749 0.335359 H\n0.647059 0.875446 0.794185 H\n0.124554 0.352941 0.705815 H\n0.352941 0.124554 0.205815 H\n0.875446 0.647059 0.294185 H\n0.826276 0.012535 0.507102 H\n0.987465 0.173724 0.992898 H\n0.173724 0.987465 0.492898 H\n0.012535 0.826276 0.007102 H\n0.641190 0.985304 0.605901 H\n0.014696 0.358810 0.894099 H\n0.358810 0.014696 0.394099 H\n0.985304 0.641190 0.105901 H\n0.084624 0.420481 0.440044 H\n0.579519 0.915376 0.059956 H\n0.915376 0.579519 0.559956 H\n0.420481 0.084624 0.940044 H\n0.283527 0.455941 0.357981 H\n0.544059 0.716473 0.142019 H\n0.716473 0.544059 0.642019 H\n0.455941 0.283527 0.857981 H\n0.462401 0.765008 0.512941 H\n0.234992 0.537599 0.987059 H\n0.537599 0.234992 0.487059 H\n0.765008 0.462401 0.012941 H\n0.490504 0.652238 0.393533 H\n0.347762 0.509496 0.106467 H\n0.509496 0.347762 0.606467 H\n0.652238 0.490504 0.893533 H\n0.850285 0.909241 0.667658 C\n0.090759 0.149715 0.832342 C\n0.149715 0.090759 0.332342 C\n0.909241 0.850285 0.167658 C\n0.262431 0.593875 0.493512 C\n0.406125 0.737569 0.006488 C\n0.737569 0.406125 0.506488 C\n0.593875 0.262431 0.993512 C\n0.771601 0.870717 0.775489 N\n0.129283 0.228399 0.724511 N\n0.228399 0.129283 0.224511 N\n0.870717 0.771601 0.275489 N\n0.762201 0.966552 0.585360 N\n0.033448 0.237799 0.914640 N\n0.237799 0.033448 0.414640 N\n0.966552 0.762201 0.085360 N\n0.206646 0.476633 0.427608 N\n0.523367 0.793354 0.072392 N\n0.793354 0.523367 0.572392 N\n0.476633 0.206646 0.927608 N\n0.415511 0.683747 0.460282 N\n0.316253 0.584489 0.039718 N\n0.584489 0.316253 0.539718 N\n0.683747 0.415511 0.960282 N\n0.456831 0.543169 0.750000 Cl\n0.543169 0.456831 0.250000 Cl\n0.062071 0.621863 0.842256 O\n0.378137 0.937929 0.657744 O\n0.937929 0.378137 0.157744 O\n0.621863 0.062071 0.342256 O\n0.003351 0.891368 0.643772 O\n0.108632 0.996649 0.856228 O\n0.996649 0.108632 0.356228 O\n0.891368 0.003351 0.143772 O\n0.172215 0.618419 0.583734 O\n0.381581 0.827785 0.916266 O\n0.827785 0.381581 0.416266 O\n0.618419 0.172215 0.083734 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Np",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Np-O",
"density": 2.385711074398535,
"density_atomic": 0.09495886827707724,
"volume": 758.2230212549887,
"volume_molar": 6.34184133537502,
"formula_full": "Np2 H32 C8 N16 Cl2 O12",
"formula_reduced": "NpH16C4N8ClO6",
"formula_anonymous": "ABC4D6E8F16",
"energy": -475.02364871,
"energy_per_atom": -6.597550676527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.77564871,
"band_gap": 0.4292999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.878000Z",
"spacegroup": 15
},
{
"id": "mp-1204242",
"created_at": "2022-09-04T14:39:39.951891Z",
"structure_string": "Np4 P8 H36 C8 N4 O44\n1.0\n9.684018 0.000000 0.000000\n0.000000 10.612370 0.000000\n0.000000 0.000000 11.291621\nNp P H C N O\n4 8 36 8 4 44\ndirect\n0.966291 0.429099 0.006421 Np\n0.033709 0.570901 0.506421 Np\n0.966291 0.070901 0.506421 Np\n0.033709 0.929099 0.006421 Np\n0.885093 0.347347 0.706810 P\n0.114907 0.652653 0.206810 P\n0.885093 0.152653 0.206810 P\n0.114907 0.847347 0.706810 P\n0.245727 0.214115 0.937570 P\n0.754273 0.785885 0.437570 P\n0.245727 0.285885 0.437570 P\n0.754273 0.714115 0.937570 P\n0.440818 0.285718 0.025602 H\n0.559182 0.714282 0.525602 H\n0.440818 0.214282 0.525602 H\n0.559182 0.785718 0.025602 H\n0.396357 0.553368 0.805668 H\n0.603643 0.446632 0.305668 H\n0.396357 0.946632 0.305668 H\n0.603643 0.053368 0.805668 H\n0.470507 0.590697 0.922825 H\n0.529493 0.409303 0.422825 H\n0.470507 0.909303 0.422825 H\n0.529493 0.090697 0.922825 H\n0.673295 0.399567 0.609404 H\n0.326705 0.600433 0.109404 H\n0.673295 0.100433 0.109404 H\n0.326705 0.899567 0.609404 H\n0.681383 0.459267 0.758509 H\n0.318617 0.540733 0.258509 H\n0.681383 0.040733 0.258509 H\n0.318617 0.959267 0.758509 H\n0.647439 0.297357 0.735502 H\n0.352561 0.702643 0.235502 H\n0.647439 0.202643 0.235502 H\n0.352561 0.797357 0.735502 H\n0.171140 0.266176 0.740807 H\n0.828860 0.733824 0.240807 H\n0.171140 0.233824 0.240807 H\n0.828860 0.766176 0.740807 H\n0.329406 0.180250 0.742898 H\n0.670594 0.819750 0.242898 H\n0.329406 0.319750 0.242898 H\n0.670594 0.680250 0.742898 H\n0.328487 0.343856 0.782090 H\n0.671513 0.656144 0.282090 H\n0.328487 0.156144 0.282090 H\n0.671513 0.843856 0.782090 H\n0.704250 0.378815 0.700849 C\n0.295750 0.621185 0.200849 C\n0.704250 0.121185 0.200849 C\n0.295750 0.878815 0.700849 C\n0.270241 0.255413 0.786145 C\n0.729759 0.744587 0.286145 C\n0.270241 0.244587 0.286145 C\n0.729759 0.755413 0.786145 C\n0.655989 0.399891 0.081534 N\n0.344011 0.600109 0.581534 N\n0.655989 0.100109 0.581534 N\n0.344011 0.899891 0.081534 N\n0.964916 0.465826 0.659745 O\n0.035084 0.534174 0.159745 O\n0.964916 0.034174 0.159745 O\n0.035084 0.965826 0.659745 O\n0.924165 0.230267 0.633392 O\n0.075835 0.769733 0.133392 O\n0.924165 0.269733 0.133392 O\n0.075835 0.730267 0.633392 O\n0.926683 0.328486 0.838805 O\n0.073317 0.671514 0.338805 O\n0.926683 0.171514 0.338805 O\n0.073317 0.828486 0.838805 O\n0.394541 0.206393 0.996000 O\n0.605459 0.793607 0.496000 O\n0.394541 0.293607 0.496000 O\n0.605459 0.706393 0.996000 O\n0.184532 0.080926 0.945013 O\n0.815468 0.919074 0.445013 O\n0.184532 0.419074 0.445013 O\n0.815468 0.580926 0.945013 O\n0.158300 0.312071 0.004866 O\n0.841700 0.687929 0.504866 O\n0.158300 0.187929 0.504866 O\n0.841700 0.812071 0.004866 O\n0.530888 0.388601 0.110838 O\n0.469112 0.611399 0.610838 O\n0.530888 0.111399 0.610838 O\n0.469112 0.888601 0.110838 O\n0.703465 0.346679 0.989560 O\n0.296535 0.653321 0.489560 O\n0.703465 0.153321 0.489560 O\n0.296535 0.846679 0.989560 O\n0.738234 0.463430 0.145752 O\n0.261766 0.536570 0.645752 O\n0.738234 0.036570 0.645752 O\n0.261766 0.963430 0.145752 O\n0.077948 0.533144 0.923698 O\n0.922052 0.466856 0.423698 O\n0.077948 0.966856 0.423698 O\n0.922052 0.033144 0.923698 O\n0.411408 0.526095 0.887045 O\n0.588592 0.473905 0.387045 O\n0.411408 0.973905 0.387045 O\n0.588592 0.026095 0.887045 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Np",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Np-O-P",
"density": 2.988057898851403,
"density_atomic": 0.08962085344235851,
"volume": 1160.44420472842,
"volume_molar": 6.719575331731542,
"formula_full": "Np4 P8 H36 C8 N4 O44",
"formula_reduced": "NpP2H9C2NO11",
"formula_anonymous": "ABC2D2E9F11",
"energy": -692.7094074600001,
"energy_per_atom": -6.660667379423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.03740746,
"band_gap": 0.3786,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0283582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.232000Z",
"spacegroup": 29
},
{
"id": "mp-1197754",
"created_at": "2022-09-04T14:43:18.177806Z",
"structure_string": "Np2 U2 P8 H8 C4 O32\n1.0\n19.989600 0.000000 0.000000\n0.000000 5.620067 0.000000\n0.000000 0.972320 7.001244\nNp U P H C O\n2 2 8 8 4 32\ndirect\n0.250000 0.807859 0.651510 Np\n0.750000 0.192141 0.348490 Np\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.000000 U\n0.365295 0.302069 0.713801 P\n0.865295 0.697931 0.286199 P\n0.634705 0.697931 0.286199 P\n0.134705 0.302069 0.713801 P\n0.375051 0.591230 0.318463 P\n0.875051 0.408770 0.681537 P\n0.624949 0.408770 0.681537 P\n0.124949 0.591230 0.318463 P\n0.448861 0.285281 0.473154 H\n0.948861 0.714719 0.526846 H\n0.551139 0.714719 0.526846 H\n0.051139 0.285281 0.473154 H\n0.451164 0.553717 0.585356 H\n0.951164 0.446283 0.414644 H\n0.548836 0.446283 0.414644 H\n0.048836 0.553717 0.585356 H\n0.418266 0.428561 0.521820 C\n0.918266 0.571439 0.478180 C\n0.581734 0.571439 0.478180 C\n0.081734 0.428561 0.521820 C\n0.317483 0.503493 0.757290 O\n0.817483 0.496507 0.242710 O\n0.682517 0.496507 0.242710 O\n0.182517 0.503493 0.757290 O\n0.409259 0.216920 0.886106 O\n0.909259 0.783080 0.113894 O\n0.590741 0.783080 0.113894 O\n0.090741 0.216920 0.886106 O\n0.326015 0.088920 0.646203 O\n0.826015 0.911080 0.353797 O\n0.673985 0.911080 0.353797 O\n0.173985 0.088920 0.646203 O\n0.339861 0.420468 0.201977 O\n0.839861 0.579532 0.798023 O\n0.660139 0.579532 0.798023 O\n0.160139 0.420468 0.201977 O\n0.427279 0.756757 0.208952 O\n0.927279 0.243243 0.791048 O\n0.572721 0.243243 0.791048 O\n0.072721 0.756757 0.208952 O\n0.318781 0.737562 0.410158 O\n0.818781 0.262438 0.589842 O\n0.681219 0.262438 0.589842 O\n0.181219 0.737562 0.410158 O\n0.488525 0.813177 0.813542 O\n0.988525 0.186823 0.186458 O\n0.511475 0.186823 0.186458 O\n0.011475 0.813177 0.813542 O\n0.250000 0.058975 0.337158 O\n0.750000 0.941025 0.662842 O\n0.250000 0.842215 0.902097 O\n0.750000 0.157785 0.097903 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Np",
"U",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Np-O-P-U",
"density": 3.7282326899091727,
"density_atomic": 0.07119790531953755,
"volume": 786.5399936791811,
"volume_molar": 8.458311705902748,
"formula_full": "Np2 U2 P8 H8 C4 O32",
"formula_reduced": "NpUP4H4(CO8)2",
"formula_anonymous": "ABC2D4E4F16",
"energy": -423.19723413,
"energy_per_atom": -7.557093466607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.21323413,
"band_gap": 0.0391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.509000Z",
"spacegroup": 11
},
{
"id": "mp-1180681",
"created_at": "2022-09-04T14:44:30.188151Z",
"structure_string": "Os4 C32 I16 N12 O4 F4\n1.0\n8.975806 0.000000 0.000000\n0.000000 14.657689 0.000000\n0.000000 0.000000 14.714045\nOs C I N O F\n4 32 16 12 4 4\ndirect\n0.241739 0.396572 0.261468 Os\n0.758261 0.603428 0.761468 Os\n0.241739 0.103428 0.761468 Os\n0.758261 0.896572 0.261468 Os\n0.253771 0.689330 0.370958 C\n0.746229 0.310670 0.870958 C\n0.253771 0.810670 0.870958 C\n0.746229 0.189330 0.370958 C\n0.245100 0.831414 0.436588 C\n0.754900 0.168586 0.936588 C\n0.245100 0.668586 0.936588 C\n0.754900 0.331414 0.436588 C\n0.193777 0.781491 0.353768 C\n0.806223 0.218509 0.853768 C\n0.193777 0.718509 0.853768 C\n0.806223 0.281491 0.353768 C\n0.241669 0.733057 0.461713 C\n0.758331 0.266943 0.961713 C\n0.241669 0.766943 0.961713 C\n0.758331 0.233057 0.461713 C\n0.188942 0.465627 0.501368 C\n0.811058 0.534373 0.001368 C\n0.188942 0.034373 0.001368 C\n0.811058 0.965627 0.501368 C\n0.265925 0.399446 0.733574 C\n0.734075 0.600554 0.233574 C\n0.265925 0.100554 0.233574 C\n0.734075 0.899446 0.733574 C\n0.258633 0.367933 0.813661 C\n0.741367 0.632067 0.313661 C\n0.258633 0.132067 0.313661 C\n0.741367 0.867933 0.813661 C\n0.227516 0.457104 0.582089 C\n0.772484 0.542896 0.082089 C\n0.227516 0.042896 0.082089 C\n0.772484 0.957104 0.582089 C\n0.248752 0.248877 0.381932 I\n0.751248 0.751123 0.881932 I\n0.248752 0.251123 0.881932 I\n0.751248 0.748877 0.381932 I\n0.078406 0.495239 0.390149 I\n0.921594 0.504761 0.890149 I\n0.078406 0.004761 0.890149 I\n0.921594 0.995239 0.390149 I\n0.435109 0.317148 0.146864 I\n0.564891 0.682852 0.646864 I\n0.435109 0.182852 0.646864 I\n0.564891 0.817148 0.146864 I\n0.259044 0.556710 0.172936 I\n0.740956 0.443290 0.672936 I\n0.259044 0.943290 0.672936 I\n0.740956 0.056710 0.172936 I\n0.090028 0.357751 0.196629 N\n0.909972 0.642249 0.696629 N\n0.090028 0.142249 0.696629 N\n0.909972 0.857751 0.196629 N\n0.366278 0.770422 0.388374 N\n0.633722 0.229578 0.888374 N\n0.366278 0.729578 0.888374 N\n0.633722 0.270422 0.388374 N\n0.262385 0.449774 0.664778 N\n0.737615 0.550226 0.164778 N\n0.262385 0.050226 0.164778 N\n0.737615 0.949774 0.664778 N\n0.993850 0.330281 0.149691 O\n0.006150 0.669719 0.649691 O\n0.993850 0.169719 0.649691 O\n0.006150 0.830281 0.149691 O\n0.408390 0.434414 0.337258 F\n0.591610 0.565586 0.837258 F\n0.408390 0.065586 0.837258 F\n0.591610 0.934414 0.337258 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Os",
"C",
"I",
"N",
"O",
"F"
],
"chemical_system": "C-F-I-N-O-Os",
"density": 2.9883534448927933,
"density_atomic": 0.03719302109214445,
"volume": 1935.8470456493017,
"volume_molar": 16.191588053792003,
"formula_full": "Os4 C32 I16 N12 O4 F4",
"formula_reduced": "OsC8I4N3OF",
"formula_anonymous": "ABCD3E4F8",
"energy": -438.12705215000005,
"energy_per_atom": -6.085097946527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.13505215,
"band_gap": 0.1366,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.3128561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.488000Z",
"spacegroup": 29
},
{
"id": "mp-1173427",
"created_at": "2022-09-04T14:42:29.162310Z",
"structure_string": "P4 H52 Au2 C18 Cl6 O8\n1.0\n6.728102 -9.244576 0.000000\n6.728102 9.244576 0.000000\n0.000000 0.000000 9.393783\nP H Au C Cl O\n4 52 2 18 6 8\ndirect\n0.296399 0.983997 0.249918 P\n0.016003 0.703601 0.249918 P\n0.703601 0.016003 0.749918 P\n0.983997 0.296399 0.749918 P\n0.666001 0.982532 0.000307 H\n0.017468 0.333999 0.000307 H\n0.847442 0.681835 0.082208 H\n0.318165 0.152558 0.082208 H\n0.885038 0.542070 0.104073 H\n0.457930 0.114962 0.104073 H\n0.358434 0.814259 0.154663 H\n0.867969 0.954331 0.155247 H\n0.185741 0.641566 0.154663 H\n0.045669 0.132031 0.155247 H\n0.479257 0.923200 0.250049 H\n0.825532 0.811669 0.250147 H\n0.188331 0.174468 0.250147 H\n0.076800 0.520743 0.250049 H\n0.185579 0.641597 0.345411 H\n0.867902 0.954383 0.344456 H\n0.358403 0.814421 0.345411 H\n0.045617 0.132098 0.344456 H\n0.546720 0.453279 0.372185 H\n0.885147 0.542101 0.395897 H\n0.457899 0.114853 0.395897 H\n0.847443 0.681966 0.417269 H\n0.318034 0.152557 0.417269 H\n0.457597 0.542403 0.456081 H\n0.665869 0.982538 0.499632 H\n0.017462 0.334131 0.499632 H\n0.982532 0.666001 0.500307 H\n0.333999 0.017468 0.500307 H\n0.681835 0.847442 0.582208 H\n0.152558 0.318165 0.582208 H\n0.542070 0.885038 0.604073 H\n0.114962 0.457930 0.604073 H\n0.641566 0.185741 0.654663 H\n0.954331 0.867969 0.655247 H\n0.814259 0.358434 0.654663 H\n0.132031 0.045669 0.655247 H\n0.811669 0.825532 0.750147 H\n0.520743 0.076800 0.750049 H\n0.923200 0.479257 0.750049 H\n0.174468 0.188331 0.750147 H\n0.641597 0.185579 0.845411 H\n0.954383 0.867902 0.844456 H\n0.814421 0.358403 0.845411 H\n0.132098 0.045617 0.844456 H\n0.453279 0.546720 0.872185 H\n0.542101 0.885147 0.895897 H\n0.114853 0.457899 0.895897 H\n0.681966 0.847443 0.917269 H\n0.152557 0.318034 0.917269 H\n0.542403 0.457597 0.956081 H\n0.982538 0.665869 0.999632 H\n0.334131 0.017462 0.999632 H\n0.075997 0.924003 0.249913 Au\n0.924003 0.075997 0.749913 Au\n0.923049 0.642448 0.093947 C\n0.357552 0.076951 0.093947 C\n0.127752 0.619551 0.249972 C\n0.886148 0.906774 0.249888 C\n0.380449 0.872248 0.249972 C\n0.093226 0.113852 0.249888 C\n0.488125 0.511875 0.356394 C\n0.923058 0.642500 0.405977 C\n0.357500 0.076942 0.405977 C\n0.642448 0.923049 0.593947 C\n0.076951 0.357552 0.593947 C\n0.906774 0.886148 0.749888 C\n0.619551 0.127752 0.749972 C\n0.872248 0.380449 0.749972 C\n0.113852 0.093226 0.749888 C\n0.511875 0.488125 0.856394 C\n0.642500 0.923058 0.905977 C\n0.076942 0.357500 0.905977 C\n0.574171 0.645337 0.261591 Cl\n0.723906 0.276094 0.249790 Cl\n0.354663 0.425829 0.261591 Cl\n0.425829 0.354663 0.761591 Cl\n0.276094 0.723906 0.749790 Cl\n0.645337 0.574171 0.761591 Cl\n0.678805 0.321195 0.121328 O\n0.680221 0.141132 0.250689 O\n0.858868 0.319779 0.250689 O\n0.677551 0.322449 0.376326 O\n0.321195 0.678805 0.621328 O\n0.319779 0.858868 0.750689 O\n0.141132 0.680221 0.750689 O\n0.322449 0.677551 0.876326 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"P",
"H",
"Au",
"C",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-O-P",
"density": 1.6016939015760192,
"density_atomic": 0.0770180335998195,
"volume": 1168.5574896346213,
"volume_molar": 7.819130765257701,
"formula_full": "P4 H52 Au2 C18 Cl6 O8",
"formula_reduced": "P2H26AuC9Cl3O4",
"formula_anonymous": "AB2C3D4E9F26",
"energy": -447.21812736,
"energy_per_atom": -4.969090304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.03812736,
"band_gap": 4.1684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.240000Z",
"spacegroup": 36
}
]
}