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=12138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12136",
"results": [
{
"id": "mp-1221003",
"created_at": "2022-09-04T14:42:21.413072Z",
"structure_string": "Nd2 Ag2 H36 C40 N12 O24\n1.0\n6.939755 -0.212930 1.557589\n1.216083 12.059421 2.204652\n0.143421 -0.131772 14.754217\nNd Ag H C N O\n2 2 36 40 12 24\ndirect\n0.832825 0.482271 0.304273 Nd\n0.167175 0.517729 0.695727 Nd\n0.735408 0.076836 0.990332 Ag\n0.264592 0.923164 0.009668 Ag\n0.873506 0.106384 0.748542 H\n0.126494 0.893616 0.251458 H\n0.099241 0.222518 0.210721 H\n0.900759 0.777482 0.789279 H\n0.185577 0.330606 0.391534 H\n0.814423 0.669394 0.608466 H\n0.820716 0.064005 0.350305 H\n0.179284 0.935995 0.649695 H\n0.413655 0.577937 0.343445 H\n0.586345 0.422063 0.656555 H\n0.346935 0.327923 0.175049 H\n0.653065 0.672077 0.824951 H\n0.370512 0.941975 0.762355 H\n0.629488 0.058025 0.237645 H\n0.689840 0.213678 0.602106 H\n0.310160 0.786322 0.397894 H\n0.431963 0.579305 0.447301 H\n0.568037 0.420695 0.552699 H\n0.848576 0.435248 0.966976 H\n0.151424 0.564752 0.033024 H\n0.853874 0.652247 0.441704 H\n0.146126 0.347753 0.558296 H\n0.296611 0.405258 0.301626 H\n0.703389 0.594742 0.698374 H\n0.694262 0.859574 0.621597 H\n0.305738 0.140426 0.378403 H\n0.583297 0.701153 0.251203 H\n0.416703 0.298847 0.748797 H\n0.152776 0.211345 0.920099 H\n0.847224 0.788655 0.079901 H\n0.425253 0.268095 0.888120 H\n0.574747 0.731905 0.111880 H\n0.751607 0.748330 0.285622 H\n0.248393 0.251670 0.714378 H\n0.057059 0.600893 0.391127 H\n0.942941 0.399107 0.608873 H\n0.430764 0.332333 0.103085 C\n0.569236 0.667667 0.896915 C\n0.077968 0.202568 0.145159 C\n0.922032 0.797432 0.854841 C\n0.678098 0.424509 0.153463 C\n0.321902 0.575491 0.846537 C\n0.782253 0.055192 0.426926 C\n0.217747 0.944808 0.573074 C\n0.709662 0.140183 0.568258 C\n0.290338 0.859817 0.431742 C\n0.713760 0.394049 0.985580 C\n0.286240 0.605951 0.014420 C\n0.783185 0.846367 0.434874 C\n0.216815 0.153633 0.565126 C\n0.606836 0.382328 0.078638 C\n0.393164 0.617672 0.921362 C\n0.645057 0.354540 0.916436 C\n0.354943 0.645460 0.083564 C\n0.105874 0.196897 0.996348 C\n0.894126 0.803103 0.003652 C\n0.483789 0.979066 0.782419 C\n0.516211 0.020934 0.217581 C\n0.366700 0.290000 0.034675 C\n0.633300 0.710000 0.965325 C\n0.739492 0.065338 0.776168 C\n0.260508 0.934662 0.223832 C\n0.687043 0.035653 0.620962 C\n0.312957 0.964347 0.379038 C\n0.474142 0.300058 0.942181 C\n0.525858 0.699942 0.057819 C\n0.777794 0.263187 0.413247 C\n0.222206 0.736813 0.586753 C\n0.710902 0.940778 0.578920 C\n0.289098 0.059222 0.421080 C\n0.757120 0.150154 0.470175 C\n0.242880 0.849846 0.529825 C\n0.746787 0.372923 0.813404 C\n0.253213 0.627077 0.186596 C\n0.759029 0.950163 0.480501 C\n0.240971 0.049837 0.519499 C\n0.639144 0.026206 0.721590 N\n0.360856 0.973794 0.278410 N\n0.650952 0.042859 0.865462 N\n0.349048 0.957141 0.134538 N\n0.191728 0.234582 0.057767 N\n0.808272 0.765418 0.942233 N\n0.933908 0.147733 0.138602 N\n0.066092 0.852267 0.861398 N\n0.952544 0.144502 0.043978 N\n0.047456 0.855498 0.956022 N\n0.488627 0.988304 0.869595 N\n0.511373 0.011696 0.130405 N\n0.724567 0.696822 0.245272 O\n0.275433 0.303178 0.754728 O\n0.825323 0.272734 0.323966 O\n0.174677 0.727266 0.676034 O\n0.559624 0.439405 0.230987 O\n0.440376 0.560595 0.769013 O\n0.749167 0.348225 0.455740 O\n0.250833 0.651775 0.544260 O\n0.855318 0.444384 0.138960 O\n0.144682 0.555616 0.861040 O\n0.921222 0.585156 0.411793 O\n0.078778 0.414844 0.588207 O\n0.779341 0.754301 0.490853 O\n0.220659 0.245699 0.509147 O\n0.169952 0.375468 0.331161 O\n0.830048 0.624532 0.668839 O\n0.803729 0.856982 0.346288 O\n0.196271 0.143018 0.653712 O\n0.489397 0.544384 0.391065 O\n0.510603 0.455616 0.608935 O\n0.895096 0.428384 0.793815 O\n0.104904 0.571616 0.206185 O\n0.678451 0.334388 0.753689 O\n0.321549 0.665612 0.246311 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Nd",
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-Nd-O",
"density": 2.110563484183268,
"density_atomic": 0.09372997966808716,
"volume": 1237.597622561901,
"volume_molar": 6.424988868369931,
"formula_full": "Nd2 Ag2 H36 C40 N12 O24",
"formula_reduced": "NdAgH18C20(NO2)6",
"formula_anonymous": "ABC6D12E18F20",
"energy": -803.1653860700001,
"energy_per_atom": -6.923839535086207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -786.67738607,
"band_gap": 3.0325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.065000Z",
"spacegroup": 2
},
{
"id": "mp-1198292",
"created_at": "2022-09-04T14:42:21.521235Z",
"structure_string": "Nd2 H48 C8 I6 N16 O16\n1.0\n10.793883 0.000000 0.000000\n0.000000 7.927244 0.000000\n0.000000 4.926473 14.729130\nNd H C I N O\n2 48 8 6 16 16\ndirect\n0.153094 0.500000 0.250000 Nd\n0.846906 0.500000 0.750000 Nd\n0.362448 0.874752 0.009108 H\n0.362448 0.125248 0.490892 H\n0.637552 0.125248 0.990892 H\n0.637552 0.874752 0.509108 H\n0.508781 0.803423 0.988066 H\n0.508781 0.196577 0.511934 H\n0.491219 0.196577 0.011934 H\n0.491219 0.803423 0.488066 H\n0.501929 0.407249 0.175088 H\n0.501929 0.592751 0.324912 H\n0.498071 0.592751 0.824912 H\n0.498071 0.407249 0.675088 H\n0.591833 0.545056 0.086775 H\n0.591833 0.454944 0.413225 H\n0.408167 0.454944 0.913225 H\n0.408167 0.545056 0.586775 H\n0.820595 0.664349 0.218225 H\n0.820595 0.335651 0.281775 H\n0.179405 0.335651 0.781775 H\n0.179405 0.664349 0.718225 H\n0.731354 0.781747 0.273054 H\n0.731354 0.218253 0.226946 H\n0.268646 0.218253 0.726946 H\n0.268646 0.781747 0.773054 H\n0.933539 0.700043 0.462416 H\n0.933539 0.299957 0.037584 H\n0.066461 0.299957 0.537584 H\n0.066461 0.700043 0.962416 H\n0.797117 0.802913 0.412553 H\n0.797117 0.197087 0.087447 H\n0.202883 0.197087 0.587447 H\n0.202883 0.802913 0.912553 H\n0.312563 0.827796 0.260381 H\n0.312563 0.172204 0.239619 H\n0.687437 0.172204 0.739619 H\n0.687437 0.827796 0.760381 H\n0.220547 0.792622 0.342196 H\n0.220547 0.207378 0.157804 H\n0.779453 0.207378 0.657804 H\n0.779453 0.792622 0.842196 H\n0.112756 0.882322 0.103667 H\n0.112756 0.117678 0.396333 H\n0.887244 0.117678 0.896333 H\n0.887244 0.882322 0.603667 H\n0.983786 0.788444 0.103774 H\n0.983786 0.211556 0.396226 H\n0.016214 0.211556 0.896226 H\n0.016214 0.788444 0.603774 H\n0.414998 0.635871 0.098042 C\n0.414998 0.364129 0.401958 C\n0.585002 0.364129 0.901958 C\n0.585002 0.635871 0.598042 C\n0.894138 0.669561 0.339125 C\n0.894138 0.330439 0.160875 C\n0.105862 0.330439 0.660875 C\n0.105862 0.669561 0.839125 C\n0.530330 0.000000 0.250000 I\n0.469670 0.000000 0.750000 I\n0.784549 0.172617 0.494802 I\n0.784549 0.827383 0.005198 I\n0.215451 0.827383 0.505198 I\n0.215451 0.172617 0.994802 I\n0.425669 0.774347 0.020490 N\n0.425669 0.225653 0.479510 N\n0.574331 0.225653 0.979510 N\n0.574331 0.774347 0.520490 N\n0.511029 0.521367 0.122254 N\n0.511029 0.478633 0.377746 N\n0.488971 0.478633 0.877746 N\n0.488971 0.521367 0.622254 N\n0.805763 0.701268 0.274203 N\n0.805763 0.298732 0.225797 N\n0.194237 0.298732 0.725797 N\n0.194237 0.701268 0.774203 N\n0.874249 0.732574 0.409037 N\n0.874249 0.267426 0.090963 N\n0.125751 0.267426 0.590963 N\n0.125751 0.732574 0.909037 N\n0.316475 0.613506 0.144780 O\n0.316475 0.386494 0.355220 O\n0.683525 0.386494 0.855220 O\n0.683525 0.613506 0.644780 O\n0.990810 0.580549 0.335948 O\n0.990810 0.419451 0.164052 O\n0.009190 0.419451 0.664052 O\n0.009190 0.580549 0.835948 O\n0.232140 0.772940 0.283047 O\n0.232140 0.227060 0.216953 O\n0.767860 0.227060 0.716953 O\n0.767860 0.772940 0.783047 O\n0.067437 0.769911 0.130592 O\n0.067437 0.230089 0.369408 O\n0.932563 0.230089 0.869408 O\n0.932563 0.769911 0.630592 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Nd",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-Nd-O",
"density": 2.206229941167548,
"density_atomic": 0.07617179774230493,
"volume": 1260.3089705822017,
"volume_molar": 7.905997939517415,
"formula_full": "Nd2 H48 C8 I6 N16 O16",
"formula_reduced": "NdH24C4I3(NO)8",
"formula_anonymous": "AB3C4D8E8F24",
"energy": -560.1042223200001,
"energy_per_atom": -5.834418982500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.06222232,
"band_gap": 4.0563,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.839000Z",
"spacegroup": 13
},
{
"id": "mp-543032",
"created_at": "2022-09-04T14:41:28.426506Z",
"structure_string": "Nd2 H36 C6 S6 O36 F18\n1.0\n7.041271 -12.195840 0.000000\n7.041271 12.195840 0.000000\n0.000000 0.000000 7.373347\nNd H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.364506 0.870742 0.536123 H\n0.493764 0.364506 0.036123 H\n0.870742 0.506236 0.036123 H\n0.129258 0.493764 0.536123 H\n0.506236 0.635494 0.536123 H\n0.635494 0.129258 0.036123 H\n0.635494 0.129258 0.463877 H\n0.506236 0.635494 0.963877 H\n0.129258 0.493764 0.963877 H\n0.870742 0.506236 0.463877 H\n0.493764 0.364506 0.463877 H\n0.364506 0.870742 0.963877 H\n0.276856 0.770252 0.422573 H\n0.506604 0.276856 0.922573 H\n0.770252 0.493396 0.922573 H\n0.229748 0.506604 0.422573 H\n0.493396 0.723144 0.422573 H\n0.723144 0.229748 0.922573 H\n0.723144 0.229748 0.577427 H\n0.493396 0.723144 0.077427 H\n0.229748 0.506604 0.077427 H\n0.770252 0.493396 0.577427 H\n0.506604 0.276856 0.577427 H\n0.276856 0.770252 0.077427 H\n0.099484 0.646073 0.642516 H\n0.453412 0.099484 0.142516 H\n0.646073 0.546588 0.142516 H\n0.353927 0.453412 0.642516 H\n0.546588 0.900516 0.642516 H\n0.900516 0.353927 0.142516 H\n0.900516 0.353927 0.357484 H\n0.546588 0.900516 0.857484 H\n0.353927 0.453412 0.857484 H\n0.646073 0.546588 0.357484 H\n0.453412 0.099484 0.357484 H\n0.099484 0.646073 0.857484 H\n0.776953 0.771442 0.750000 C\n0.005511 0.776953 0.250000 C\n0.771442 0.994489 0.250000 C\n0.228558 0.005511 0.750000 C\n0.994489 0.223047 0.750000 C\n0.223047 0.228558 0.250000 C\n0.679313 0.620137 0.750000 S\n0.059176 0.679313 0.250000 S\n0.620137 0.940824 0.250000 S\n0.379863 0.059176 0.750000 S\n0.940824 0.320687 0.750000 S\n0.320687 0.379863 0.250000 S\n0.337949 0.793010 0.508829 O\n0.544939 0.337949 0.008829 O\n0.793010 0.455061 0.008829 O\n0.206990 0.544939 0.508829 O\n0.455061 0.662051 0.508829 O\n0.662051 0.206990 0.008829 O\n0.662051 0.206990 0.491171 O\n0.455061 0.662051 0.991171 O\n0.206990 0.544939 0.991171 O\n0.793010 0.455061 0.491171 O\n0.544939 0.337949 0.491171 O\n0.337949 0.793010 0.991171 O\n0.143845 0.653703 0.750000 O\n0.490142 0.143845 0.250000 O\n0.653703 0.509858 0.250000 O\n0.346297 0.490142 0.750000 O\n0.509858 0.856155 0.750000 O\n0.856155 0.346297 0.250000 O\n0.616418 0.600772 0.582296 O\n0.015647 0.616418 0.082296 O\n0.600772 0.984353 0.082296 O\n0.399228 0.015647 0.582296 O\n0.984353 0.383582 0.582296 O\n0.383582 0.399228 0.082296 O\n0.383582 0.399228 0.417704 O\n0.984353 0.383582 0.917704 O\n0.399228 0.015647 0.917704 O\n0.600772 0.984353 0.417704 O\n0.015647 0.616418 0.417704 O\n0.616418 0.600772 0.917704 O\n0.750638 0.571894 0.750000 O\n0.178744 0.750638 0.250000 O\n0.571894 0.821256 0.250000 O\n0.428106 0.178744 0.750000 O\n0.821256 0.249362 0.750000 O\n0.249362 0.428106 0.250000 O\n0.719516 0.825018 0.750000 F\n0.894498 0.719516 0.250000 F\n0.825018 0.105502 0.250000 F\n0.174982 0.894498 0.750000 F\n0.105502 0.280484 0.750000 F\n0.280484 0.174982 0.250000 F\n0.841208 0.800797 0.601028 F\n0.040410 0.841208 0.101028 F\n0.800797 0.959590 0.101028 F\n0.199203 0.040410 0.601028 F\n0.959590 0.158792 0.601028 F\n0.158792 0.199203 0.101028 F\n0.158792 0.199203 0.398972 F\n0.959590 0.158792 0.898972 F\n0.199203 0.040410 0.898972 F\n0.800797 0.959590 0.398972 F\n0.040410 0.841208 0.398972 F\n0.841208 0.800797 0.898972 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Nd",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Nd-O-S",
"density": 1.9763094975343678,
"density_atomic": 0.08212509654755384,
"volume": 1266.3607639082613,
"volume_molar": 7.3328872819198825,
"formula_full": "Nd2 H36 C6 S6 O36 F18",
"formula_reduced": "NdH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -597.18811176,
"energy_per_atom": -5.742193382307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.14011176,
"band_gap": 6.0476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.507000Z",
"spacegroup": 176
},
{
"id": "mp-560084",
"created_at": "2022-09-04T14:47:07.332521Z",
"structure_string": "Ni4 As8 S24 N16 O32 F64\n1.0\n16.631667 0.000000 0.000000\n0.000000 9.810895 0.000000\n0.000000 5.489811 14.887769\nNi As S N O F\n4 8 24 16 32 64\ndirect\n0.145586 0.190180 0.259573 Ni\n0.645586 0.809820 0.240427 Ni\n0.354414 0.190180 0.759573 Ni\n0.854414 0.809820 0.740427 Ni\n0.494707 0.955985 0.813872 As\n0.316780 0.349401 0.551663 As\n0.505293 0.044015 0.186128 As\n0.683220 0.650599 0.448337 As\n0.994707 0.044015 0.686128 As\n0.005293 0.955985 0.313872 As\n0.816780 0.650599 0.948337 As\n0.183220 0.349401 0.051663 As\n0.829210 0.142483 0.595942 S\n0.654622 0.454298 0.335160 S\n0.077599 0.315914 0.427348 S\n0.577599 0.684086 0.072652 S\n0.156847 0.263583 0.796836 S\n0.656847 0.736417 0.703164 S\n0.843153 0.736417 0.203164 S\n0.670790 0.142483 0.095942 S\n0.170790 0.857517 0.404058 S\n0.845378 0.454298 0.835160 S\n0.293837 0.016220 0.625704 S\n0.329210 0.857517 0.904058 S\n0.793837 0.983780 0.874296 S\n0.343153 0.263583 0.296836 S\n0.044066 0.729553 0.797690 S\n0.922401 0.684086 0.572652 S\n0.206163 0.016220 0.125704 S\n0.706163 0.983780 0.374296 S\n0.544066 0.270447 0.702310 S\n0.422401 0.315914 0.927348 S\n0.955934 0.270447 0.202310 S\n0.455934 0.729553 0.297690 S\n0.154622 0.545702 0.164840 S\n0.345378 0.545702 0.664840 S\n0.979937 0.837348 0.752185 N\n0.159120 0.397093 0.158842 N\n0.340880 0.397093 0.658842 N\n0.619385 0.027714 0.160047 N\n0.380615 0.972286 0.839953 N\n0.020063 0.162652 0.247815 N\n0.840880 0.602907 0.841158 N\n0.182926 0.152868 0.140793 N\n0.880615 0.027714 0.660047 N\n0.479937 0.162652 0.747815 N\n0.317074 0.152868 0.640793 N\n0.682926 0.847132 0.359207 N\n0.817074 0.847132 0.859207 N\n0.659120 0.602907 0.341158 N\n0.520063 0.837348 0.252185 N\n0.119385 0.972286 0.339953 N\n0.872060 0.750633 0.623809 O\n0.627940 0.750633 0.123809 O\n0.997490 0.620664 0.612370 O\n0.860597 0.437978 0.751251 O\n0.342366 0.418516 0.251663 O\n0.285218 0.883735 0.698564 O\n0.497490 0.379336 0.887630 O\n0.026007 0.579543 0.834106 O\n0.214782 0.883735 0.198564 O\n0.231722 0.184639 0.797090 O\n0.372060 0.249367 0.876191 O\n0.842366 0.581484 0.248337 O\n0.127940 0.249367 0.376191 O\n0.639403 0.437978 0.251251 O\n0.973993 0.420457 0.165894 O\n0.752605 0.114814 0.083022 O\n0.139403 0.562022 0.248749 O\n0.360597 0.562022 0.748749 O\n0.526007 0.420457 0.665894 O\n0.502510 0.620664 0.112370 O\n0.247395 0.885186 0.916978 O\n0.731722 0.815361 0.702910 O\n0.268278 0.184639 0.297090 O\n0.002510 0.379336 0.387630 O\n0.747395 0.114814 0.583022 O\n0.768278 0.815361 0.202910 O\n0.714782 0.116265 0.301436 O\n0.157634 0.418516 0.751663 O\n0.252605 0.885186 0.416978 O\n0.785218 0.116265 0.801436 O\n0.473993 0.579543 0.334106 O\n0.657634 0.581484 0.748337 O\n0.119800 0.750635 0.735165 F\n0.402248 0.044334 0.215843 F\n0.595182 0.353156 0.406508 F\n0.531723 0.084919 0.283195 F\n0.500631 0.232126 0.122278 F\n0.579333 0.666549 0.466928 F\n0.522738 0.994959 0.911531 F\n0.902248 0.955666 0.284157 F\n0.284140 0.039886 0.065807 F\n0.097752 0.044334 0.715843 F\n0.205142 0.288538 0.960403 F\n0.920667 0.666549 0.966928 F\n0.468277 0.915081 0.716805 F\n0.404818 0.646844 0.593492 F\n0.794858 0.711462 0.039597 F\n0.711688 0.639251 0.930243 F\n0.165013 0.710241 0.386116 F\n0.968277 0.084919 0.783195 F\n0.129075 0.795886 0.499146 F\n0.768826 0.362779 0.878603 F\n0.784140 0.960114 0.434193 F\n0.294858 0.288538 0.460403 F\n0.211688 0.360749 0.569757 F\n0.499369 0.767874 0.877722 F\n0.834987 0.289759 0.613884 F\n0.731174 0.362779 0.378603 F\n0.420667 0.333451 0.533072 F\n0.629075 0.204114 0.000854 F\n0.215860 0.039886 0.565807 F\n0.911444 0.223893 0.129369 F\n0.816681 0.467978 0.020418 F\n0.370925 0.795886 0.999146 F\n0.022738 0.005041 0.588469 F\n0.349829 0.987738 0.553187 F\n0.380200 0.750635 0.235165 F\n0.705142 0.711462 0.539597 F\n0.150171 0.987738 0.053187 F\n0.288312 0.360749 0.069757 F\n0.031723 0.915081 0.216805 F\n0.597752 0.955666 0.784157 F\n0.334987 0.710241 0.886116 F\n0.588556 0.223893 0.629369 F\n0.619800 0.249365 0.764835 F\n0.268826 0.637221 0.621397 F\n0.000631 0.767874 0.377722 F\n0.788312 0.639251 0.430243 F\n0.665013 0.289759 0.113884 F\n0.079333 0.333451 0.033072 F\n0.411444 0.776107 0.370631 F\n0.477262 0.005041 0.088469 F\n0.231174 0.637221 0.121397 F\n0.088556 0.776107 0.870631 F\n0.870925 0.204114 0.500854 F\n0.095182 0.646844 0.093492 F\n0.999369 0.232126 0.622278 F\n0.977262 0.994959 0.411531 F\n0.683319 0.467978 0.520418 F\n0.650171 0.012262 0.446813 F\n0.904818 0.353156 0.906508 F\n0.880200 0.249365 0.264835 F\n0.183319 0.532022 0.979582 F\n0.715860 0.960114 0.934193 F\n0.849829 0.012262 0.946813 F\n0.316681 0.532022 0.479582 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ni",
"As",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-F-N-Ni-O-S",
"density": 2.430520154864912,
"density_atomic": 0.06092389838274152,
"volume": 2429.260174229516,
"volume_molar": 9.884693724238021,
"formula_full": "Ni4 As8 S24 N16 O32 F64",
"formula_reduced": "NiAs2S6N4(OF2)8",
"formula_anonymous": "AB2C4D6E8F16",
"energy": -813.54871242,
"energy_per_atom": -5.496950759594594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.05671242,
"band_gap": 4.369199999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0919032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.365000Z",
"spacegroup": 14
},
{
"id": "mp-1202313",
"created_at": "2022-09-04T14:44:20.489254Z",
"structure_string": "Ni2 H28 C4 N20 Cl4 O12\n1.0\n7.964117 0.000000 0.000000\n0.000000 13.226725 0.000000\n-3.917671 0.000000 7.087068\nNi H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.281447 0.868058 0.653233 H\n0.281447 0.631942 0.153233 H\n0.718553 0.131942 0.346767 H\n0.718553 0.368058 0.846767 H\n0.259550 0.056210 0.096903 H\n0.259550 0.443790 0.596903 H\n0.740450 0.943790 0.903097 H\n0.740450 0.556210 0.403097 H\n0.102583 0.816431 0.464840 H\n0.102583 0.683569 0.964840 H\n0.897417 0.183569 0.535160 H\n0.897417 0.316431 0.035160 H\n0.360935 0.845937 0.400129 H\n0.360935 0.654063 0.900129 H\n0.639065 0.154063 0.599871 H\n0.639065 0.345937 0.099871 H\n0.399564 0.212167 0.646670 H\n0.399564 0.287833 0.146670 H\n0.600436 0.787833 0.353330 H\n0.600436 0.712167 0.853330 H\n0.418290 0.953014 0.201626 H\n0.418290 0.546986 0.701626 H\n0.581710 0.046986 0.798374 H\n0.581710 0.453014 0.298374 H\n0.419749 0.289842 0.508963 H\n0.419749 0.210158 0.008963 H\n0.580251 0.710158 0.491037 H\n0.580251 0.789842 0.991037 H\n0.221619 0.982335 0.293365 C\n0.221619 0.517665 0.793365 C\n0.778381 0.017665 0.706635 C\n0.778381 0.482335 0.206635 C\n0.180609 0.882046 0.516020 N\n0.180609 0.617954 0.016020 N\n0.819391 0.117954 0.483980 N\n0.819391 0.382046 0.983980 N\n0.275325 0.902570 0.410803 N\n0.275325 0.597430 0.910803 N\n0.724675 0.097430 0.589197 N\n0.724675 0.402570 0.089197 N\n0.303307 0.995504 0.185420 N\n0.303307 0.504496 0.685420 N\n0.696693 0.004496 0.814580 N\n0.696693 0.495504 0.314580 N\n0.086155 0.043306 0.300381 N\n0.086155 0.456694 0.800381 N\n0.913845 0.956694 0.699619 N\n0.913845 0.543306 0.199619 N\n0.024488 0.127242 0.191762 N\n0.024488 0.372758 0.691762 N\n0.975512 0.872758 0.808238 N\n0.975512 0.627242 0.308238 N\n0.713653 0.904909 0.242661 Cl\n0.713653 0.595091 0.742661 Cl\n0.286347 0.095091 0.757339 Cl\n0.286347 0.404909 0.257339 Cl\n0.907330 0.180677 0.213580 O\n0.907330 0.319323 0.713580 O\n0.092670 0.819323 0.786420 O\n0.092670 0.680677 0.286420 O\n0.079202 0.150340 0.074550 O\n0.079202 0.349660 0.574550 O\n0.920798 0.849660 0.925450 O\n0.920798 0.650340 0.425450 O\n0.494155 0.247985 0.621504 O\n0.494155 0.252015 0.121504 O\n0.505845 0.752015 0.378496 O\n0.505845 0.747985 0.878496 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.796320647276642,
"density_atomic": 0.09376515686327884,
"volume": 746.5459701845178,
"volume_molar": 6.4225784518027575,
"formula_full": "Ni2 H28 C4 N20 Cl4 O12",
"formula_reduced": "NiH14C2N10(ClO3)2",
"formula_anonymous": "AB2C2D6E10F14",
"energy": -420.39028449,
"energy_per_atom": -6.005575492714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.38828449,
"band_gap": 3.1647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0590264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.020000Z",
"spacegroup": 14
},
{
"id": "mp-818718",
"created_at": "2022-09-04T14:39:44.112178Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.399677 0.000000 0.000000\n-1.834623 9.269719 0.000000\n-0.654540 -4.908584 8.112896\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.000000 0.000000 Ni\n0.863511 0.522026 0.186965 H\n0.136489 0.477974 0.813035 H\n0.806578 0.613798 0.220190 H\n0.193422 0.386202 0.779810 H\n0.876343 0.378853 0.679259 H\n0.123657 0.621147 0.320741 H\n0.807421 0.080198 0.803304 H\n0.192579 0.919802 0.196696 H\n0.796915 0.378667 0.854730 H\n0.203085 0.621333 0.145270 H\n0.881106 0.190825 0.029198 H\n0.118894 0.809175 0.970802 H\n0.548166 0.643423 0.672483 H\n0.451834 0.356577 0.327517 H\n0.667543 0.836901 0.628952 H\n0.332457 0.163099 0.371048 H\n0.588435 0.945270 0.777319 H\n0.411565 0.054730 0.222681 H\n0.704408 0.048969 0.680568 H\n0.295592 0.951031 0.319432 H\n0.985298 0.196722 0.625447 H\n0.014702 0.803278 0.374553 H\n0.143735 0.332446 0.630092 H\n0.856265 0.667554 0.369908 H\n0.362050 0.383285 0.561696 H\n0.637950 0.616715 0.438304 H\n0.369835 0.296558 0.499255 H\n0.630165 0.703442 0.500745 H\n0.361458 0.658438 0.990807 H\n0.638542 0.341562 0.009193 H\n0.361436 0.022113 0.840428 H\n0.638564 0.977887 0.159572 H\n0.992063 0.078091 0.545521 H\n0.007937 0.921909 0.454479 H\n0.157125 0.117539 0.492138 H\n0.842875 0.882461 0.507862 H\n0.368855 0.538248 0.909917 H\n0.631145 0.461752 0.090083 H\n0.371825 0.810933 0.699482 H\n0.628175 0.189067 0.300518 H\n0.150973 0.484145 0.982113 H\n0.849027 0.515855 0.017887 H\n0.988979 0.716669 0.824918 H\n0.011021 0.283331 0.175082 H\n0.106508 0.184855 0.652054 C\n0.893492 0.815145 0.347946 C\n0.326200 0.238999 0.580845 C\n0.673800 0.761001 0.419155 C\n0.323189 0.875836 0.861408 C\n0.676811 0.124164 0.138592 C\n0.113537 0.061793 0.572911 C\n0.886463 0.938207 0.427089 C\n0.329378 0.755113 0.780823 C\n0.670622 0.244887 0.219177 C\n0.110227 0.700253 0.853375 C\n0.889773 0.299747 0.146625 C\n0.163008 0.264176 0.540554 N\n0.836992 0.735824 0.459446 N\n0.384221 0.949410 0.754067 N\n0.615779 0.050590 0.245933 N\n0.159761 0.895238 0.826878 N\n0.840239 0.104762 0.173122 N\n0.166217 0.769257 0.745954 N\n0.833783 0.230743 0.254046 N\n0.688905 0.292735 0.441411 Cl\n0.311095 0.707265 0.558589 Cl\n0.847303 0.688336 0.138550 O\n0.152697 0.311664 0.861450 O\n0.883650 0.177196 0.797822 O\n0.116350 0.822804 0.202178 O\n0.889061 0.259250 0.939401 O\n0.110939 0.740750 0.060599 O\n0.652681 0.642068 0.705792 O\n0.347319 0.357932 0.294208 O\n0.697336 0.945309 0.782777 O\n0.302664 0.054691 0.217223 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.3862371265041817,
"density_atomic": 0.10892694336671961,
"volume": 706.8958112665242,
"volume_molar": 5.528605296235588,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -249.18087781,
"energy_per_atom": -3.2361152962337663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.76987781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4195903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.537000Z",
"spacegroup": 2
},
{
"id": "mp-600212",
"created_at": "2022-09-04T14:40:08.662599Z",
"structure_string": "Ni4 H56 C12 N4 Cl12 O8\n1.0\n7.221429 0.000000 0.000000\n0.000000 8.287957 0.000000\n0.000000 0.000000 16.911592\nNi H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.426754 0.698718 0.958566 H\n0.125698 0.514914 0.134578 H\n0.374302 0.514914 0.134578 H\n0.250000 0.249683 0.128596 H\n0.098106 0.192717 0.483703 H\n0.874302 0.485086 0.865422 H\n0.422733 0.313654 0.284468 H\n0.625698 0.014914 0.365422 H\n0.086586 0.123436 0.232881 H\n0.577267 0.686346 0.715532 H\n0.540569 0.212160 0.690912 H\n0.625698 0.485086 0.865422 H\n0.959431 0.212160 0.690912 H\n0.913414 0.623436 0.267119 H\n0.125698 0.985086 0.634578 H\n0.901894 0.807283 0.516297 H\n0.926754 0.198718 0.541434 H\n0.040569 0.712160 0.809088 H\n0.098106 0.307283 0.983703 H\n0.750000 0.451744 0.774827 H\n0.422733 0.186346 0.784468 H\n0.922733 0.686346 0.715532 H\n0.573246 0.301282 0.041434 H\n0.250000 0.548256 0.225173 H\n0.750000 0.749683 0.371404 H\n0.250000 0.951744 0.725173 H\n0.577267 0.813654 0.215532 H\n0.874302 0.014914 0.365422 H\n0.426754 0.801282 0.458566 H\n0.077267 0.186346 0.784468 H\n0.750000 0.750317 0.871404 H\n0.586586 0.623436 0.267119 H\n0.073246 0.698718 0.958566 H\n0.750000 0.048256 0.274827 H\n0.040569 0.787840 0.309088 H\n0.401894 0.192717 0.483703 H\n0.413414 0.123436 0.232881 H\n0.922733 0.813654 0.215532 H\n0.598106 0.692717 0.016297 H\n0.086586 0.376564 0.732881 H\n0.913414 0.876564 0.767119 H\n0.250000 0.250317 0.628596 H\n0.459431 0.787840 0.309088 H\n0.901894 0.692717 0.016297 H\n0.413414 0.376564 0.732881 H\n0.926754 0.301282 0.041434 H\n0.459431 0.712160 0.809088 H\n0.077267 0.313654 0.284468 H\n0.959431 0.287840 0.190912 H\n0.401894 0.307283 0.983703 H\n0.374302 0.985086 0.634578 H\n0.573246 0.198718 0.541434 H\n0.540569 0.287840 0.190912 H\n0.586586 0.876564 0.767119 H\n0.073246 0.801282 0.458566 H\n0.598106 0.807283 0.516297 H\n0.079966 0.254414 0.226417 C\n0.579966 0.754414 0.273583 C\n0.250000 0.015595 0.668296 C\n0.420034 0.245586 0.726417 C\n0.920034 0.745586 0.773583 C\n0.579966 0.745586 0.773583 C\n0.750000 0.984405 0.331704 C\n0.750000 0.515595 0.831704 C\n0.420034 0.254414 0.226417 C\n0.250000 0.484405 0.168296 C\n0.920034 0.754414 0.273583 C\n0.079966 0.245586 0.726417 C\n0.250000 0.307010 0.183557 N\n0.250000 0.192990 0.683557 N\n0.750000 0.692990 0.816443 N\n0.750000 0.807010 0.316443 N\n0.750000 0.502191 0.084908 Cl\n0.750000 0.507176 0.594850 Cl\n0.250000 0.567924 0.593503 Cl\n0.250000 0.932076 0.093503 Cl\n0.750000 0.432076 0.406497 Cl\n0.250000 0.492824 0.405150 Cl\n0.250000 0.007176 0.905150 Cl\n0.750000 0.067924 0.906497 Cl\n0.250000 0.002191 0.415092 Cl\n0.750000 0.997809 0.584908 Cl\n0.750000 0.992824 0.094850 Cl\n0.250000 0.497809 0.915092 Cl\n0.458955 0.242805 0.026690 O\n0.458955 0.257195 0.526690 O\n0.541045 0.742805 0.473310 O\n0.041045 0.257195 0.526690 O\n0.958955 0.757195 0.973310 O\n0.041045 0.242805 0.026690 O\n0.541045 0.757195 0.973310 O\n0.958955 0.742805 0.473310 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.714072008285489,
"density_atomic": 0.09484536356795625,
"volume": 1012.1738837683558,
"volume_molar": 6.349430835050956,
"formula_full": "Ni4 H56 C12 N4 Cl12 O8",
"formula_reduced": "NiH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -483.55723678,
"energy_per_atom": -5.037054549791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.08523678000006,
"band_gap": 4.9133,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.585000Z",
"spacegroup": 62
},
{
"id": "mp-1348675",
"created_at": "2022-09-04T14:39:41.090857Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.399677 0.000000 0.000000\n-1.834623 9.269719 0.000000\n-0.654540 -4.908584 8.112896\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.000000 0.000000 Ni\n0.863511 0.708991 0.186965 H\n0.136489 0.291009 0.813035 H\n0.806578 0.833988 0.220190 H\n0.193422 0.166012 0.779810 H\n0.876343 0.058112 0.679259 H\n0.123657 0.941888 0.320741 H\n0.807421 0.883502 0.803304 H\n0.192579 0.116498 0.196696 H\n0.796915 0.233396 0.854730 H\n0.203085 0.766604 0.145270 H\n0.881106 0.220023 0.029198 H\n0.118894 0.779977 0.970802 H\n0.548166 0.315905 0.672483 H\n0.451834 0.684095 0.327517 H\n0.667543 0.465853 0.628952 H\n0.332457 0.534147 0.371048 H\n0.588435 0.722589 0.777319 H\n0.411565 0.277411 0.222681 H\n0.704408 0.729537 0.680568 H\n0.295592 0.270463 0.319432 H\n0.985298 0.822169 0.625447 H\n0.014702 0.177831 0.374553 H\n0.143735 0.962538 0.630092 H\n0.856265 0.037462 0.369908 H\n0.362050 0.944981 0.561696 H\n0.637950 0.055019 0.438304 H\n0.369835 0.795813 0.499255 H\n0.630165 0.204187 0.500745 H\n0.361458 0.649245 0.990807 H\n0.638542 0.350755 0.009193 H\n0.361436 0.862541 0.840428 H\n0.638564 0.137459 0.159572 H\n0.992063 0.623612 0.545521 H\n0.007937 0.376388 0.454479 H\n0.157125 0.609678 0.492138 H\n0.842875 0.390322 0.507862 H\n0.368855 0.448165 0.909917 H\n0.631145 0.551835 0.090083 H\n0.371825 0.510415 0.699482 H\n0.628175 0.489585 0.300518 H\n0.150973 0.466258 0.982113 H\n0.849027 0.533742 0.017887 H\n0.988979 0.541588 0.824918 H\n0.011021 0.458412 0.175082 H\n0.106508 0.836908 0.652054 C\n0.893492 0.163092 0.347946 C\n0.326200 0.819844 0.580845 C\n0.673800 0.180156 0.419155 C\n0.323189 0.737244 0.861408 C\n0.676811 0.262756 0.138592 C\n0.113537 0.634704 0.572911 C\n0.886463 0.365296 0.427089 C\n0.329378 0.535936 0.780823 C\n0.670622 0.464064 0.219177 C\n0.110227 0.553628 0.853375 C\n0.889773 0.446372 0.146625 C\n0.163008 0.804730 0.540554 N\n0.836992 0.195270 0.459446 N\n0.384221 0.703477 0.754067 N\n0.615779 0.296523 0.245933 N\n0.159761 0.722116 0.826878 N\n0.840239 0.277884 0.173122 N\n0.166217 0.515211 0.745954 N\n0.833783 0.484789 0.254046 N\n0.688905 0.734145 0.441411 Cl\n0.311095 0.265855 0.558589 Cl\n0.847303 0.826886 0.138550 O\n0.152697 0.173114 0.861450 O\n0.883650 0.975018 0.797822 O\n0.116350 0.024982 0.202178 O\n0.889061 0.198651 0.939401 O\n0.110939 0.801349 0.060599 O\n0.652681 0.347861 0.705792 O\n0.347319 0.652139 0.294208 O\n0.697336 0.728086 0.782777 O\n0.302664 0.271914 0.217223 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.3862371265041817,
"density_atomic": 0.10892694336671961,
"volume": 706.8958112665242,
"volume_molar": 5.528605296235588,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -297.9645694,
"energy_per_atom": -3.869669732467533,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.5535694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1242948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.761000Z",
"spacegroup": 2
},
{
"id": "mp-1196382",
"created_at": "2022-09-04T14:41:32.488995Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.700243 0.000000 0.000000\n-4.748358 -8.824605 0.000000\n-2.128133 0.542874 -10.206133\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.500000 Ni\n0.460279 0.211845 0.624930 H\n0.539721 0.788155 0.375070 H\n0.627095 0.225909 0.703773 H\n0.372905 0.774091 0.296227 H\n0.666199 0.280102 0.366996 H\n0.333801 0.719898 0.633004 H\n0.710669 0.153467 0.346821 H\n0.289331 0.846533 0.653179 H\n0.083922 0.861050 0.395672 H\n0.916078 0.138950 0.604328 H\n0.294916 0.006461 0.330891 H\n0.705084 0.993539 0.669109 H\n0.866955 0.438618 0.833311 H\n0.133045 0.561382 0.166689 H\n0.830119 0.302955 0.922444 H\n0.169881 0.697045 0.077556 H\n0.317670 0.355833 0.968948 H\n0.682330 0.644167 0.031052 H\n0.060778 0.269070 0.185546 H\n0.939222 0.730930 0.814454 H\n0.670951 0.567525 0.481562 H\n0.329049 0.432475 0.518438 H\n0.522587 0.489409 0.333983 H\n0.477413 0.510591 0.666017 H\n0.510953 0.653526 0.164682 H\n0.489047 0.346474 0.835318 H\n0.677991 0.836639 0.161910 H\n0.322009 0.163361 0.838090 H\n0.849658 0.827314 0.505406 H\n0.150342 0.172686 0.494594 H\n0.880974 0.943319 0.368842 H\n0.119026 0.056681 0.631158 H\n0.797049 0.491488 0.143322 H\n0.202951 0.508512 0.856678 H\n0.592142 0.418617 0.152557 H\n0.407858 0.581383 0.847443 H\n0.023625 0.927009 0.081458 H\n0.976375 0.072991 0.918542 H\n0.969222 0.864777 0.119825 H\n0.030778 0.135223 0.880175 H\n0.930592 0.600949 0.492869 H\n0.069408 0.399051 0.507131 H\n0.001350 0.599771 0.348166 H\n0.998650 0.400229 0.651834 H\n0.649037 0.569114 0.374170 C\n0.350963 0.430886 0.625830 C\n0.643356 0.720264 0.192766 C\n0.356644 0.279736 0.807234 C\n0.851045 0.827703 0.398973 C\n0.148955 0.172297 0.601027 C\n0.714022 0.516160 0.182567 C\n0.285978 0.483840 0.817433 C\n0.289035 0.145441 0.175300 C\n0.710965 0.854559 0.824700 C\n0.920485 0.627678 0.387321 C\n0.079515 0.372322 0.612679 C\n0.682754 0.723137 0.336214 N\n0.317246 0.276863 0.663786 N\n0.752089 0.521104 0.326055 N\n0.247911 0.478896 0.673945 N\n0.724798 0.658474 0.129851 N\n0.275202 0.341526 0.870149 N\n0.961875 0.784176 0.364815 N\n0.038125 0.215824 0.635185 N\n0.943119 0.296027 0.186187 Cl\n0.056881 0.703973 0.813813 Cl\n0.548072 0.187691 0.621206 O\n0.451928 0.812309 0.378794 O\n0.619691 0.169770 0.348075 O\n0.380309 0.830230 0.651925 O\n0.290862 0.991716 0.423240 O\n0.709138 0.008284 0.576760 O\n0.778712 0.348643 0.858866 O\n0.221288 0.651357 0.141134 O\n0.255387 0.240605 0.178297 O\n0.744613 0.759395 0.821703 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.1216408606129868,
"density_atomic": 0.08813565021872967,
"volume": 873.65328115134,
"volume_molar": 6.83280913575224,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -418.06410749,
"energy_per_atom": -5.429403993376623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.65310749,
"band_gap": 1.7314,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.989000Z",
"spacegroup": 2
},
{
"id": "mp-1180373",
"created_at": "2022-09-04T14:40:31.476004Z",
"structure_string": "Ni4 H56 C12 N4 Cl12 O8\n1.0\n7.109295 0.000000 0.000000\n0.000000 9.022154 0.000000\n0.000000 0.000000 16.670155\nNi H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.304100 0.708672 0.945919 H\n0.121839 0.497787 0.136994 H\n0.378161 0.497787 0.136994 H\n0.250000 0.204931 0.040487 H\n0.069284 0.227017 0.486532 H\n0.878161 0.502213 0.863006 H\n0.453198 0.300922 0.291421 H\n0.621839 0.997787 0.363006 H\n0.090965 0.142174 0.230200 H\n0.546802 0.699078 0.708579 H\n0.538452 0.201550 0.689391 H\n0.621839 0.502213 0.863006 H\n0.961548 0.201550 0.689391 H\n0.909035 0.642174 0.269800 H\n0.121839 0.002213 0.636994 H\n0.930716 0.772983 0.513468 H\n0.804100 0.208672 0.554081 H\n0.038452 0.701550 0.810609 H\n0.069284 0.272983 0.986532 H\n0.750000 0.443549 0.776378 H\n0.453198 0.199078 0.791421 H\n0.953198 0.699078 0.708579 H\n0.695900 0.291328 0.054081 H\n0.250000 0.556451 0.223622 H\n0.750000 0.704931 0.459513 H\n0.250000 0.943549 0.723622 H\n0.546802 0.800922 0.208579 H\n0.878161 0.997787 0.363006 H\n0.304100 0.791328 0.445919 H\n0.046802 0.199078 0.791421 H\n0.750000 0.795069 0.959513 H\n0.590965 0.642174 0.269800 H\n0.195900 0.708672 0.945919 H\n0.750000 0.056451 0.276378 H\n0.038452 0.798450 0.310609 H\n0.430716 0.227017 0.486532 H\n0.409035 0.142174 0.230200 H\n0.953198 0.800922 0.208579 H\n0.569284 0.727017 0.013468 H\n0.090965 0.357826 0.730200 H\n0.909035 0.857826 0.769800 H\n0.250000 0.295069 0.540487 H\n0.461548 0.798450 0.310609 H\n0.930716 0.727017 0.013468 H\n0.409035 0.357826 0.730200 H\n0.804100 0.291328 0.054081 H\n0.461548 0.701550 0.810609 H\n0.046802 0.300922 0.291421 H\n0.961548 0.298450 0.189391 H\n0.430716 0.272983 0.986532 H\n0.378161 0.002213 0.636994 H\n0.695900 0.208672 0.554081 H\n0.538452 0.298450 0.189391 H\n0.590965 0.857826 0.769800 H\n0.195900 0.791328 0.445919 H\n0.569284 0.772983 0.513468 H\n0.076312 0.262882 0.229159 C\n0.576312 0.762882 0.270841 C\n0.250000 0.021973 0.672240 C\n0.423688 0.237118 0.729159 C\n0.923688 0.737118 0.770841 C\n0.576312 0.737118 0.770841 C\n0.750000 0.978027 0.327760 C\n0.750000 0.521973 0.827760 C\n0.423688 0.262882 0.229159 C\n0.250000 0.478027 0.172240 C\n0.923688 0.762882 0.270841 C\n0.076312 0.237118 0.729159 C\n0.250000 0.329824 0.204015 N\n0.250000 0.170176 0.704015 N\n0.750000 0.670176 0.795985 N\n0.750000 0.829824 0.295985 N\n0.750000 0.560333 0.103560 Cl\n0.750000 0.505476 0.605857 Cl\n0.250000 0.595588 0.590842 Cl\n0.250000 0.904412 0.090842 Cl\n0.750000 0.404412 0.409158 Cl\n0.250000 0.494524 0.394143 Cl\n0.250000 0.005476 0.894143 Cl\n0.750000 0.095588 0.909158 Cl\n0.250000 0.060333 0.396440 Cl\n0.750000 0.939667 0.603560 Cl\n0.750000 0.994524 0.105857 Cl\n0.250000 0.439667 0.896440 Cl\n0.419791 0.206297 0.032757 O\n0.419791 0.293703 0.532757 O\n0.580209 0.706297 0.467243 O\n0.080209 0.293703 0.532757 O\n0.919791 0.793703 0.967243 O\n0.080209 0.206297 0.032757 O\n0.580209 0.793703 0.967243 O\n0.919791 0.706297 0.467243 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.6225862100284532,
"density_atomic": 0.08978314695450575,
"volume": 1069.2429844171581,
"volume_molar": 6.7074289154193885,
"formula_full": "Ni4 H56 C12 N4 Cl12 O8",
"formula_reduced": "NiH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -462.18361632000006,
"energy_per_atom": -4.81441267,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.7116163200001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.4779624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.815000Z",
"spacegroup": 62
},
{
"id": "mp-1180427",
"created_at": "2022-09-04T14:45:26.953797Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.109681 -0.408111 -1.553460\n-1.983001 7.313032 -4.826650\n-0.797039 0.612143 11.152082\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.500000 0.500000 Ni\n0.653958 0.270314 0.389725 H\n0.346042 0.729686 0.610275 H\n0.672107 0.455402 0.721206 H\n0.327893 0.544598 0.278794 H\n0.410959 0.382190 0.739269 H\n0.589041 0.617810 0.260731 H\n0.366794 0.586814 0.663735 H\n0.633206 0.413186 0.336265 H\n0.401858 0.195947 0.033097 H\n0.598142 0.804053 0.966903 H\n0.170198 0.034001 0.316804 H\n0.829802 0.965999 0.683196 H\n0.807549 0.408392 0.873113 H\n0.192451 0.591608 0.126887 H\n0.923843 0.525481 0.844470 H\n0.076157 0.474519 0.155530 H\n0.903442 0.950600 0.210181 H\n0.096558 0.049400 0.789819 H\n0.242294 0.933676 0.204247 H\n0.757706 0.066324 0.795753 H\n0.506538 0.096060 0.691889 H\n0.493462 0.903940 0.308111 H\n0.329659 0.008491 0.538225 H\n0.670341 0.991509 0.461775 H\n0.103614 0.799225 0.504623 H\n0.896386 0.200775 0.495377 H\n0.094458 0.762429 0.646621 H\n0.905542 0.237571 0.353379 H\n0.516547 0.008891 0.859789 H\n0.483453 0.991109 0.140211 H\n0.341680 0.880819 0.856111 H\n0.658320 0.119181 0.143889 H\n0.122033 0.277683 0.746394 H\n0.877967 0.722317 0.253606 H\n0.119958 0.128418 0.567550 H\n0.880042 0.871582 0.432450 H\n0.166035 0.983443 0.020395 H\n0.833965 0.016557 0.979605 H\n0.115146 0.194033 0.092060 H\n0.884854 0.805967 0.907940 H\n0.528269 0.333378 0.927109 H\n0.471731 0.666622 0.072891 H\n0.356563 0.392645 0.953889 H\n0.643437 0.607355 0.046111 H\n0.377588 0.057714 0.654918 C\n0.622412 0.942286 0.345082 C\n0.140120 0.862641 0.623547 C\n0.859880 0.137359 0.376453 C\n0.388495 0.984483 0.836382 C\n0.611505 0.015517 0.163618 C\n0.155353 0.161688 0.680776 C\n0.844647 0.838312 0.319224 C\n0.075932 0.048171 0.030458 C\n0.924068 0.951829 0.969542 C\n0.399154 0.282654 0.894478 C\n0.600846 0.717346 0.105522 C\n0.315955 0.916089 0.679351 N\n0.684045 0.083911 0.320649 N\n0.330562 0.214730 0.737615 N\n0.669438 0.785270 0.262385 N\n0.075211 0.008376 0.682870 N\n0.924789 0.991624 0.317130 N\n0.351713 0.144203 0.924063 N\n0.648287 0.855797 0.075937 N\n0.180055 0.656492 0.968166 Cl\n0.819945 0.343508 0.031834 Cl\n0.559841 0.441481 0.655168 O\n0.440159 0.558519 0.344832 O\n0.347570 0.599234 0.578034 O\n0.652430 0.400766 0.421966 O\n0.523411 0.494891 0.243524 O\n0.476589 0.505109 0.756476 O\n0.813907 0.444309 0.801935 O\n0.186093 0.555691 0.198065 O\n0.272027 0.035269 0.304822 O\n0.727973 0.964731 0.695178 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.3029255803128055,
"density_atomic": 0.1023805366226823,
"volume": 752.096077438812,
"volume_molar": 5.88211486153297,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -418.9717679,
"energy_per_atom": -5.441191790909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.5607679,
"band_gap": 1.4526,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.734000Z",
"spacegroup": 2
},
{
"id": "mp-1190493",
"created_at": "2022-09-04T14:43:24.041240Z",
"structure_string": "Ni4 H20 C4 N4 Cl8 O8\n1.0\n-3.804798 -5.690169 1.038916\n-3.805850 5.690862 1.038863\n-0.399841 0.000083 -13.539051\nNi H C N Cl O\n4 20 4 4 8 8\ndirect\n0.999879 0.000173 0.750037 Ni\n0.999812 0.999890 0.499788 Ni\n0.999461 0.999507 0.249999 Ni\n0.000526 0.000305 0.000061 Ni\n0.322990 0.677029 0.125301 H\n0.322866 0.677179 0.625011 H\n0.677102 0.322813 0.374725 H\n0.677294 0.323005 0.875277 H\n0.272287 0.511836 0.367204 H\n0.272446 0.512242 0.867206 H\n0.488007 0.727530 0.382692 H\n0.488246 0.727812 0.882685 H\n0.727620 0.488190 0.132662 H\n0.727548 0.488054 0.632616 H\n0.511925 0.272454 0.117202 H\n0.511857 0.272337 0.617215 H\n0.262353 0.716794 0.310724 H\n0.262598 0.717252 0.810772 H\n0.283084 0.737380 0.439232 H\n0.283458 0.737728 0.939316 H\n0.737571 0.283308 0.189197 H\n0.737522 0.283281 0.689208 H\n0.716942 0.262591 0.060723 H\n0.716736 0.262432 0.560679 H\n0.225847 0.773934 0.125274 C\n0.225808 0.774181 0.625003 C\n0.774123 0.225797 0.374793 C\n0.774225 0.225896 0.875188 C\n0.326322 0.673500 0.374972 N\n0.326558 0.673913 0.874994 N\n0.673621 0.326526 0.124951 N\n0.673550 0.326399 0.624936 N\n0.179876 0.261588 0.155494 Cl\n0.179497 0.261702 0.655393 Cl\n0.738275 0.820171 0.094482 Cl\n0.738052 0.820366 0.594537 Cl\n0.819749 0.737743 0.344520 Cl\n0.820358 0.738027 0.844567 Cl\n0.261933 0.179677 0.405464 Cl\n0.262157 0.180060 0.905439 Cl\n0.172915 0.819756 0.208986 O\n0.173166 0.820237 0.708755 O\n0.180039 0.826782 0.041534 O\n0.179756 0.826773 0.541234 O\n0.826914 0.179660 0.291095 O\n0.826815 0.180004 0.791412 O\n0.819990 0.173155 0.458566 O\n0.820327 0.173034 0.958877 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 2.1649160837835035,
"density_atomic": 0.08120677330737958,
"volume": 591.083699611028,
"volume_molar": 7.415810916664934,
"formula_full": "Ni4 H20 C4 N4 Cl8 O8",
"formula_reduced": "NiH5CN(ClO)2",
"formula_anonymous": "ABCD2E2F5",
"energy": -263.7330036,
"energy_per_atom": -5.494437575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.7170036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.321000Z",
"spacegroup": 15
}
]
}