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=-energy_uncorrected&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12167",
"results": [
{
"id": "mp-1199577",
"created_at": "2022-09-04T14:40:37.365710Z",
"structure_string": "H56 C56 N24 O48\n1.0\n11.198347 0.000000 0.000000\n0.000000 15.779092 0.000000\n0.000000 0.000000 12.797684\nH C N O\n56 56 24 48\ndirect\n0.768135 0.143536 0.162640 H\n0.731865 0.856464 0.662640 H\n0.268135 0.356464 0.837360 H\n0.231865 0.643536 0.337360 H\n0.231865 0.856464 0.837360 H\n0.268135 0.143536 0.337360 H\n0.731865 0.643536 0.162640 H\n0.768135 0.356464 0.662640 H\n0.119711 0.076360 0.176619 H\n0.380289 0.923640 0.676619 H\n0.619711 0.423640 0.823381 H\n0.880289 0.576360 0.323381 H\n0.880289 0.923640 0.823381 H\n0.619711 0.076360 0.323381 H\n0.380289 0.576360 0.176619 H\n0.119711 0.423640 0.676619 H\n0.020319 0.090889 0.311234 H\n0.479681 0.909111 0.811234 H\n0.520319 0.409111 0.688766 H\n0.979681 0.590889 0.188766 H\n0.979681 0.909111 0.688766 H\n0.520319 0.090889 0.188766 H\n0.479681 0.590889 0.311234 H\n0.020319 0.409111 0.811234 H\n0.732738 0.360414 0.141956 H\n0.767262 0.639586 0.641956 H\n0.232738 0.139586 0.858044 H\n0.267262 0.860414 0.358044 H\n0.267262 0.639586 0.858044 H\n0.232738 0.360414 0.358044 H\n0.767262 0.860414 0.141956 H\n0.732738 0.139586 0.641956 H\n0.912316 0.374628 0.103509 H\n0.587684 0.625372 0.603509 H\n0.412316 0.125372 0.896491 H\n0.087684 0.874628 0.396491 H\n0.087684 0.625372 0.896491 H\n0.412316 0.374628 0.396491 H\n0.587684 0.874628 0.103509 H\n0.912316 0.125372 0.603509 H\n0.930411 0.200070 0.923161 H\n0.569589 0.799930 0.423161 H\n0.430411 0.299930 0.076839 H\n0.069589 0.700070 0.576839 H\n0.069589 0.799930 0.076839 H\n0.430411 0.200070 0.576839 H\n0.569589 0.700070 0.923161 H\n0.930411 0.299930 0.423161 H\n0.716688 0.032221 0.933820 H\n0.783312 0.967779 0.433820 H\n0.216688 0.467779 0.066180 H\n0.283312 0.532221 0.566180 H\n0.283312 0.967779 0.066180 H\n0.216688 0.032221 0.566180 H\n0.783312 0.532221 0.933820 H\n0.716688 0.467779 0.433820 H\n0.844063 0.161276 0.112745 C\n0.655937 0.838724 0.612745 C\n0.344063 0.338724 0.887255 C\n0.155937 0.661276 0.387255 C\n0.155937 0.838724 0.887255 C\n0.344063 0.161276 0.387255 C\n0.655937 0.661276 0.112745 C\n0.844063 0.338724 0.612745 C\n0.053323 0.098410 0.118517 C\n0.446677 0.901590 0.618517 C\n0.553323 0.401590 0.881483 C\n0.946677 0.598410 0.381483 C\n0.946677 0.901590 0.881483 C\n0.553323 0.098410 0.381483 C\n0.446677 0.598410 0.118517 C\n0.053323 0.401590 0.618517 C\n0.939304 0.118462 0.275453 C\n0.560696 0.881538 0.775453 C\n0.439304 0.381538 0.724547 C\n0.060696 0.618462 0.224547 C\n0.060696 0.881538 0.724547 C\n0.439304 0.118462 0.224547 C\n0.560696 0.618462 0.275453 C\n0.939304 0.381538 0.775453 C\n0.730090 0.290592 0.143855 C\n0.769910 0.709408 0.643855 C\n0.230090 0.209408 0.856145 C\n0.269910 0.790592 0.356145 C\n0.269910 0.709408 0.856145 C\n0.230090 0.290592 0.356145 C\n0.769910 0.790592 0.143855 C\n0.730090 0.209408 0.643855 C\n0.935857 0.307248 0.091426 C\n0.564143 0.692752 0.591426 C\n0.435857 0.192752 0.908574 C\n0.064143 0.807248 0.408574 C\n0.064143 0.692752 0.908574 C\n0.435857 0.307248 0.408574 C\n0.564143 0.807248 0.091426 C\n0.935857 0.192752 0.591426 C\n0.871934 0.144201 0.917153 C\n0.628066 0.855799 0.417153 C\n0.371933 0.355799 0.082847 C\n0.128066 0.644201 0.582847 C\n0.128066 0.855799 0.082847 C\n0.371933 0.144201 0.582847 C\n0.628066 0.644201 0.917153 C\n0.871934 0.355799 0.417153 C\n0.733953 0.056143 0.013232 C\n0.766047 0.943857 0.513232 C\n0.233953 0.443857 0.986768 C\n0.266047 0.556143 0.486768 C\n0.266047 0.943857 0.986768 C\n0.233953 0.056143 0.486768 C\n0.766047 0.556143 0.013232 C\n0.733953 0.443857 0.513232 C\n0.949527 0.128358 0.166918 N\n0.550473 0.871642 0.666918 N\n0.449527 0.371642 0.833082 N\n0.050473 0.628358 0.333082 N\n0.050473 0.871642 0.833082 N\n0.449527 0.128358 0.333082 N\n0.550473 0.628358 0.166918 N\n0.949527 0.371642 0.666918 N\n0.838627 0.253825 0.110998 N\n0.661373 0.746175 0.610998 N\n0.338627 0.246175 0.889002 N\n0.161373 0.753825 0.389002 N\n0.161373 0.746175 0.889002 N\n0.338627 0.253825 0.389002 N\n0.661373 0.753825 0.110998 N\n0.838627 0.246175 0.610998 N\n0.818772 0.120907 0.012992 N\n0.681228 0.879093 0.512992 N\n0.318772 0.379093 0.987008 N\n0.181228 0.620907 0.487008 N\n0.181228 0.879093 0.987008 N\n0.318772 0.120907 0.487008 N\n0.681228 0.620907 0.012992 N\n0.818772 0.379093 0.512992 N\n0.068929 0.095193 0.024471 O\n0.431071 0.904807 0.524471 O\n0.568929 0.404807 0.975529 O\n0.931071 0.595193 0.475529 O\n0.931071 0.904807 0.975529 O\n0.568929 0.095193 0.475529 O\n0.431071 0.595193 0.024471 O\n0.068929 0.404807 0.524471 O\n0.849649 0.137888 0.324340 O\n0.650351 0.862112 0.824340 O\n0.349649 0.362112 0.675660 O\n0.150351 0.637888 0.175660 O\n0.150351 0.862112 0.675660 O\n0.349649 0.137888 0.175660 O\n0.650351 0.637888 0.324340 O\n0.849649 0.362112 0.824340 O\n0.643381 0.249110 0.170478 O\n0.856619 0.750890 0.670478 O\n0.143381 0.250890 0.829522 O\n0.356619 0.749110 0.329522 O\n0.356619 0.750890 0.829522 O\n0.143381 0.249110 0.329522 O\n0.856619 0.749110 0.170478 O\n0.643381 0.250890 0.670478 O\n0.034454 0.282339 0.064701 O\n0.465546 0.717661 0.564701 O\n0.534454 0.217661 0.935299 O\n0.965546 0.782339 0.435299 O\n0.965546 0.717661 0.935299 O\n0.534454 0.282339 0.435299 O\n0.465546 0.782339 0.064701 O\n0.034454 0.217661 0.564701 O\n0.852112 0.106072 0.836073 O\n0.647888 0.893928 0.336073 O\n0.352112 0.393928 0.163927 O\n0.147888 0.606072 0.663927 O\n0.147888 0.893928 0.163927 O\n0.352112 0.106072 0.663927 O\n0.647888 0.606072 0.836073 O\n0.852112 0.393928 0.336073 O\n0.685324 0.029980 0.092657 O\n0.814676 0.970020 0.592657 O\n0.185324 0.470020 0.907343 O\n0.314676 0.529980 0.407343 O\n0.314676 0.970020 0.907343 O\n0.185324 0.029980 0.407343 O\n0.814676 0.529980 0.092657 O\n0.685324 0.470020 0.592657 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.3461266147594797,
"density_atomic": 0.08136741362522112,
"volume": 2261.3475321644764,
"volume_molar": 7.401170188028861,
"formula_full": "H56 C56 N24 O48",
"formula_reduced": "H7C7(NO2)3",
"formula_anonymous": "A3B6C7D7",
"energy": -1270.27304397,
"energy_per_atom": -6.903657847663043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1228.63304397,
"band_gap": 3.637,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1727477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.031000Z",
"spacegroup": 61
},
{
"id": "mp-1197918",
"created_at": "2022-09-04T14:41:37.243133Z",
"structure_string": "Co14 B48 H12 O92\n1.0\n8.263904 0.000000 0.000000\n0.000000 20.423602 0.000000\n0.000000 0.000000 7.743713\nCo B H O\n14 48 12 92\ndirect\n0.808582 0.068686 0.500000 Co\n0.191418 0.931314 0.500000 Co\n0.308582 0.431314 0.500000 Co\n0.691418 0.568686 0.500000 Co\n0.899566 0.326849 0.500000 Co\n0.100434 0.673151 0.500000 Co\n0.399566 0.173151 0.500000 Co\n0.600434 0.826849 0.500000 Co\n0.596051 0.117727 0.000000 Co\n0.403949 0.882273 0.000000 Co\n0.096051 0.382273 0.000000 Co\n0.903949 0.617727 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.649083 0.429048 0.331121 B\n0.350917 0.570952 0.331121 B\n0.149083 0.070952 0.668879 B\n0.850917 0.929048 0.668879 B\n0.350917 0.570952 0.668879 B\n0.649083 0.429048 0.668879 B\n0.850917 0.929048 0.331121 B\n0.149083 0.070952 0.331121 B\n0.712290 0.322305 0.177787 B\n0.287710 0.677695 0.177787 B\n0.212290 0.177695 0.822213 B\n0.787710 0.822305 0.822213 B\n0.287710 0.677695 0.822213 B\n0.712290 0.322305 0.822213 B\n0.787710 0.822305 0.177787 B\n0.212290 0.177695 0.177787 B\n0.733264 0.207171 0.334022 B\n0.266736 0.792829 0.334022 B\n0.233264 0.292829 0.665978 B\n0.766736 0.707171 0.665978 B\n0.266736 0.792829 0.665978 B\n0.733264 0.207171 0.665978 B\n0.766736 0.707171 0.334022 B\n0.233264 0.292829 0.334022 B\n0.870735 0.491631 0.168866 B\n0.129265 0.508369 0.168866 B\n0.370735 0.008369 0.831134 B\n0.629265 0.991631 0.831134 B\n0.129265 0.508369 0.831134 B\n0.870735 0.491631 0.831134 B\n0.629265 0.991631 0.168866 B\n0.370735 0.008369 0.168866 B\n0.922006 0.130882 0.168239 B\n0.077994 0.869118 0.168239 B\n0.422006 0.369118 0.831761 B\n0.577994 0.630882 0.831761 B\n0.077994 0.869118 0.831761 B\n0.922006 0.130882 0.831761 B\n0.577994 0.630882 0.168239 B\n0.422006 0.369118 0.168239 B\n0.982420 0.260140 0.166913 B\n0.017580 0.739860 0.166913 B\n0.482420 0.239860 0.833087 B\n0.517580 0.760140 0.833087 B\n0.017580 0.739860 0.833087 B\n0.982420 0.260140 0.833087 B\n0.517580 0.760140 0.166913 B\n0.482420 0.239860 0.166913 B\n0.518341 0.068481 0.388679 H\n0.481659 0.931519 0.388679 H\n0.018341 0.431519 0.611321 H\n0.981659 0.568481 0.611321 H\n0.481659 0.931519 0.611321 H\n0.518341 0.068481 0.611321 H\n0.981659 0.568481 0.388679 H\n0.018341 0.431519 0.388679 H\n0.749285 0.400465 0.000000 H\n0.250715 0.599535 0.000000 H\n0.249285 0.099535 0.000000 H\n0.750715 0.900465 0.000000 H\n0.522213 0.426923 0.191899 O\n0.477787 0.573077 0.191899 O\n0.022213 0.073077 0.808101 O\n0.977787 0.926923 0.808101 O\n0.477787 0.573077 0.808101 O\n0.522213 0.426923 0.808101 O\n0.977787 0.926923 0.191899 O\n0.022213 0.073077 0.191899 O\n0.524232 0.052387 0.181276 O\n0.475768 0.947613 0.181276 O\n0.024232 0.447613 0.818724 O\n0.975768 0.552387 0.818724 O\n0.475768 0.947613 0.818724 O\n0.524232 0.052387 0.818724 O\n0.975768 0.552387 0.181276 O\n0.024232 0.447613 0.181276 O\n0.537269 0.309047 0.171188 O\n0.462731 0.690953 0.171188 O\n0.037269 0.190953 0.828812 O\n0.962731 0.809047 0.828812 O\n0.462731 0.690953 0.828812 O\n0.537269 0.309047 0.828812 O\n0.962731 0.809047 0.171188 O\n0.037269 0.190953 0.171188 O\n0.558528 0.204073 0.303736 O\n0.441472 0.795927 0.303736 O\n0.058528 0.295927 0.696264 O\n0.941472 0.704073 0.696264 O\n0.441472 0.795927 0.696264 O\n0.558528 0.204073 0.696264 O\n0.941472 0.704073 0.303736 O\n0.058528 0.295927 0.303736 O\n0.751020 0.367468 0.310150 O\n0.248980 0.632532 0.310150 O\n0.251020 0.132532 0.689850 O\n0.748980 0.867468 0.689850 O\n0.248980 0.632532 0.689850 O\n0.751020 0.367468 0.689850 O\n0.748980 0.867468 0.310150 O\n0.251020 0.132532 0.310150 O\n0.756847 0.486440 0.309709 O\n0.243153 0.513560 0.309709 O\n0.256847 0.013560 0.690291 O\n0.743153 0.986440 0.690291 O\n0.243153 0.513560 0.690291 O\n0.756847 0.486440 0.690291 O\n0.743153 0.986440 0.309709 O\n0.256847 0.013560 0.309709 O\n0.800741 0.258309 0.196108 O\n0.199259 0.741691 0.196108 O\n0.300741 0.241691 0.803892 O\n0.699259 0.758309 0.803892 O\n0.199259 0.741691 0.803892 O\n0.800741 0.258309 0.803892 O\n0.699259 0.758309 0.196108 O\n0.300741 0.241691 0.196108 O\n0.806777 0.142684 0.304976 O\n0.193223 0.857316 0.304976 O\n0.306777 0.357316 0.695024 O\n0.693223 0.642684 0.695024 O\n0.193223 0.857316 0.695024 O\n0.806777 0.142684 0.695024 O\n0.693223 0.642684 0.304976 O\n0.306777 0.357316 0.304976 O\n0.552525 0.089724 0.500000 O\n0.447475 0.910276 0.500000 O\n0.052525 0.410276 0.500000 O\n0.947475 0.589724 0.500000 O\n0.567087 0.431087 0.500000 O\n0.432913 0.568913 0.500000 O\n0.067087 0.068913 0.500000 O\n0.932913 0.931087 0.500000 O\n0.775044 0.235359 0.500000 O\n0.224956 0.764641 0.500000 O\n0.275044 0.264641 0.500000 O\n0.724956 0.735359 0.500000 O\n0.521930 0.210905 0.000000 O\n0.478070 0.789095 0.000000 O\n0.021930 0.289095 0.000000 O\n0.978070 0.710905 0.000000 O\n0.758383 0.351308 0.000000 O\n0.241617 0.648692 0.000000 O\n0.258383 0.148692 0.000000 O\n0.741617 0.851308 0.000000 O\n0.788202 0.483451 0.000000 O\n0.211798 0.516549 0.000000 O\n0.288202 0.016549 0.000000 O\n0.711798 0.983451 0.000000 O\n0.838683 0.128761 0.000000 O\n0.161317 0.871239 0.000000 O\n0.338683 0.371239 0.000000 O\n0.661317 0.628761 0.000000 O\n",
"nsites": 166,
"nelements": 4,
"elements": [
"Co",
"B",
"H",
"O"
],
"chemical_system": "B-Co-H-O",
"density": 3.5930783746649677,
"density_atomic": 0.12701097131458203,
"volume": 1306.9737069315813,
"volume_molar": 4.741433513711428,
"formula_full": "Co14 B48 H12 O92",
"formula_reduced": "Co7B24(H3O23)2",
"formula_anonymous": "A6B7C24D46",
"energy": -1315.13622696,
"energy_per_atom": -7.922507391325301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1229.00022696,
"band_gap": 2.9523,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0768538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.257000Z",
"spacegroup": 55
},
{
"id": "mp-680383",
"created_at": "2022-09-04T14:41:02.993801Z",
"structure_string": "V68 Ge124\n1.0\n5.924176 0.000000 0.000000\n0.000000 5.924176 0.000000\n0.000000 0.000000 84.062958\nV Ge\n68 124\ndirect\n0.500000 0.500000 0.146429 V\n0.500000 0.500000 0.793224 V\n0.500000 0.500000 0.676758 V\n0.000000 0.500000 0.954903 V\n0.000000 0.000000 0.116658 V\n0.000000 0.500000 0.778542 V\n0.500000 0.500000 0.323242 V\n0.000000 0.000000 0.940335 V\n0.500000 0.500000 0.853571 V\n0.500000 0.500000 0.383342 V\n0.000000 0.000000 0.293224 V\n0.500000 0.000000 0.102190 V\n0.000000 0.500000 0.308150 V\n0.000000 0.000000 0.353571 V\n0.000000 0.000000 0.411989 V\n0.500000 0.500000 0.911989 V\n0.500000 0.000000 0.984811 V\n0.000000 0.000000 0.059665 V\n0.500000 0.000000 0.515189 V\n0.500000 0.000000 0.338425 V\n0.500000 0.000000 0.926104 V\n0.500000 0.000000 0.454903 V\n0.500000 0.500000 0.088011 V\n0.000000 0.500000 0.131396 V\n0.000000 0.000000 0.646429 V\n0.500000 0.500000 0.559665 V\n0.000000 0.500000 0.368604 V\n0.500000 0.000000 0.278542 V\n0.000000 0.500000 0.426104 V\n0.000000 0.500000 0.484811 V\n0.500000 0.500000 0.735844 V\n0.000000 0.500000 0.721458 V\n0.000000 0.500000 0.545097 V\n0.000000 0.000000 0.823242 V\n0.000000 0.000000 0.706776 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.469761 V\n0.500000 0.000000 0.221458 V\n0.500000 0.000000 0.631396 V\n0.500000 0.000000 0.750000 V\n0.500000 0.500000 0.264156 V\n0.000000 0.500000 0.191850 V\n0.000000 0.000000 0.764156 V\n0.500000 0.500000 0.616658 V\n0.000000 0.000000 0.530238 V\n0.000000 0.000000 0.235844 V\n0.500000 0.000000 0.691850 V\n0.000000 0.500000 0.073896 V\n0.500000 0.000000 0.573896 V\n0.000000 0.500000 0.661575 V\n0.000000 0.000000 0.176758 V\n0.000000 0.500000 0.015189 V\n0.000000 0.000000 0.588011 V\n0.500000 0.000000 0.161575 V\n0.000000 0.500000 0.602190 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.897810 V\n0.500000 0.000000 0.045097 V\n0.000000 0.500000 0.838425 V\n0.500000 0.500000 0.030239 V\n0.500000 0.000000 0.397810 V\n0.500000 0.500000 0.206776 V\n0.500000 0.000000 0.808150 V\n0.500000 0.500000 0.969762 V\n0.000000 0.500000 0.250000 V\n0.500000 0.500000 0.440335 V\n0.000000 0.000000 0.883342 V\n0.500000 0.000000 0.868604 V\n0.281042 0.158811 0.136634 Ge\n0.337530 0.680818 0.765786 Ge\n0.289670 0.658711 0.702235 Ge\n0.158478 0.245753 0.330534 Ge\n0.659534 0.689547 0.943008 Ge\n0.180818 0.837530 0.734214 Ge\n0.218958 0.658811 0.636634 Ge\n0.763291 0.841871 0.846985 Ge\n0.841189 0.281042 0.863366 Ge\n0.164784 0.676847 0.572851 Ge\n0.241388 0.658599 0.991773 Ge\n0.158599 0.741388 0.508227 Ge\n0.166452 0.826526 0.088625 Ge\n0.736709 0.341871 0.346985 Ge\n0.263291 0.658129 0.346985 Ge\n0.701276 0.658494 0.879592 Ge\n0.201276 0.841506 0.379592 Ge\n0.662470 0.319182 0.765786 Ge\n0.341624 0.794443 0.540957 Ge\n0.222948 0.841511 0.024697 Ge\n0.837530 0.819182 0.265786 Ge\n0.841624 0.705557 0.040957 Ge\n0.664784 0.823153 0.072851 Ge\n0.741388 0.841401 0.491773 Ge\n0.805347 0.340984 0.281673 Ge\n0.323153 0.164784 0.427149 Ge\n0.833548 0.173474 0.088625 Ge\n0.341189 0.218958 0.363366 Ge\n0.676847 0.835216 0.427149 Ge\n0.798724 0.158494 0.379592 Ge\n0.258612 0.158599 0.491773 Ge\n0.169885 0.330115 0.750000 Ge\n0.810453 0.840466 0.556992 Ge\n0.333548 0.326526 0.588625 Ge\n0.686147 0.160991 0.604420 Ge\n0.341289 0.289670 0.297765 Ge\n0.841511 0.777052 0.975303 Ge\n0.754247 0.158478 0.669466 Ge\n0.660991 0.186147 0.895580 Ge\n0.341522 0.745753 0.830534 Ge\n0.158811 0.718958 0.863366 Ge\n0.839009 0.686147 0.395580 Ge\n0.666452 0.673474 0.588625 Ge\n0.841057 0.727634 0.685916 Ge\n0.840984 0.305347 0.218327 Ge\n0.340466 0.310453 0.943008 Ge\n0.341057 0.772366 0.185916 Ge\n0.794443 0.658376 0.459043 Ge\n0.841871 0.236709 0.153015 Ge\n0.658376 0.205557 0.540957 Ge\n0.254247 0.341522 0.169466 Ge\n0.705557 0.158376 0.959043 Ge\n0.826526 0.833548 0.911375 Ge\n0.658129 0.736709 0.653015 Ge\n0.718958 0.841189 0.136634 Ge\n0.313853 0.839009 0.604420 Ge\n0.722948 0.658489 0.524697 Ge\n0.205557 0.341624 0.459043 Ge\n0.789670 0.841289 0.202235 Ge\n0.819182 0.162470 0.734214 Ge\n0.341511 0.722948 0.475303 Ge\n0.840466 0.189547 0.443008 Ge\n0.823153 0.335216 0.927149 Ge\n0.158489 0.222948 0.975303 Ge\n0.669885 0.169885 0.250000 Ge\n0.841289 0.210330 0.797765 Ge\n0.245753 0.841522 0.669466 Ge\n0.158711 0.789670 0.797765 Ge\n0.658599 0.758612 0.008227 Ge\n0.272366 0.841057 0.314084 Ge\n0.158376 0.294443 0.040957 Ge\n0.341401 0.241388 0.008227 Ge\n0.158129 0.763291 0.153015 Ge\n0.162470 0.180818 0.265786 Ge\n0.189547 0.159534 0.556992 Ge\n0.727634 0.158943 0.314084 Ge\n0.194653 0.659016 0.281673 Ge\n0.159016 0.694653 0.218327 Ge\n0.694653 0.840984 0.781673 Ge\n0.710330 0.341289 0.702235 Ge\n0.777052 0.158489 0.024697 Ge\n0.160991 0.313853 0.395580 Ge\n0.659016 0.805347 0.718327 Ge\n0.298724 0.341506 0.879592 Ge\n0.236709 0.158129 0.846985 Ge\n0.330115 0.830115 0.250000 Ge\n0.841401 0.258612 0.508227 Ge\n0.689547 0.340466 0.056992 Ge\n0.326526 0.666452 0.411375 Ge\n0.758612 0.341401 0.991773 Ge\n0.305347 0.159016 0.781673 Ge\n0.173474 0.166452 0.911375 Ge\n0.658489 0.277052 0.475303 Ge\n0.658494 0.298724 0.120408 Ge\n0.186147 0.339009 0.104420 Ge\n0.340984 0.194653 0.718327 Ge\n0.673474 0.333548 0.411375 Ge\n0.658943 0.227634 0.185916 Ge\n0.658711 0.710330 0.297765 Ge\n0.835216 0.323153 0.572851 Ge\n0.341506 0.701276 0.120408 Ge\n0.781042 0.341189 0.636634 Ge\n0.841506 0.798724 0.620408 Ge\n0.335216 0.176847 0.072851 Ge\n0.319182 0.337530 0.234214 Ge\n0.158494 0.201276 0.620408 Ge\n0.830115 0.669885 0.750000 Ge\n0.176847 0.664784 0.927149 Ge\n0.841522 0.754247 0.330534 Ge\n0.158943 0.272366 0.685916 Ge\n0.277052 0.341511 0.524697 Ge\n0.658811 0.781042 0.363366 Ge\n0.658478 0.254247 0.830534 Ge\n0.680818 0.662470 0.234214 Ge\n0.339009 0.813853 0.895580 Ge\n0.227634 0.341057 0.814084 Ge\n0.341871 0.263291 0.653015 Ge\n0.772366 0.658943 0.814084 Ge\n0.294443 0.841624 0.959043 Ge\n0.210330 0.158711 0.202235 Ge\n0.745753 0.658478 0.169466 Ge\n0.159534 0.810453 0.443008 Ge\n0.813853 0.660991 0.104420 Ge\n0.310453 0.659534 0.056992 Ge\n",
"nsites": 192,
"nelements": 2,
"elements": [
"V",
"Ge"
],
"chemical_system": "Ge-V",
"density": 7.019450353396401,
"density_atomic": 0.06507896779453869,
"volume": 2950.261912668386,
"volume_molar": 9.25358985258117,
"formula_full": "V68 Ge124",
"formula_reduced": "V17Ge31",
"formula_anonymous": "A17B31",
"energy": -1229.38398677,
"energy_per_atom": -6.403041597760417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1229.38398677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5913758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.324000Z",
"spacegroup": 118
},
{
"id": "mp-1201492",
"created_at": "2022-09-04T14:41:48.293438Z",
"structure_string": "Si232\n1.0\n17.645510 0.000000 0.000000\n0.000000 17.645510 -0.000000\n0.000000 -0.000000 17.645510\nSi\n232\ndirect\n0.262521 0.845906 0.418133 Si\n0.737479 0.345906 0.081867 Si\n0.237479 0.154094 0.918133 Si\n0.762521 0.654094 0.581867 Si\n0.418133 0.262521 0.845906 Si\n0.081867 0.737479 0.345906 Si\n0.918133 0.237479 0.154094 Si\n0.581867 0.762521 0.654094 Si\n0.845906 0.418133 0.262521 Si\n0.345906 0.081867 0.737479 Si\n0.154094 0.918133 0.237479 Si\n0.654094 0.581867 0.762521 Si\n0.737479 0.154094 0.581867 Si\n0.262521 0.654094 0.918133 Si\n0.762521 0.845906 0.081867 Si\n0.237479 0.345906 0.418133 Si\n0.581867 0.737479 0.154094 Si\n0.918133 0.262521 0.654094 Si\n0.081867 0.762521 0.845906 Si\n0.418133 0.237479 0.345906 Si\n0.154094 0.581867 0.737479 Si\n0.654094 0.918133 0.262521 Si\n0.845906 0.081867 0.762521 Si\n0.345906 0.418133 0.237479 Si\n0.894093 0.815674 0.404241 Si\n0.105907 0.315674 0.095759 Si\n0.605907 0.184326 0.904241 Si\n0.394093 0.684326 0.595759 Si\n0.404241 0.894093 0.815674 Si\n0.095759 0.105907 0.315674 Si\n0.904241 0.605907 0.184326 Si\n0.595759 0.394093 0.684326 Si\n0.815674 0.404241 0.894093 Si\n0.315674 0.095759 0.105907 Si\n0.184326 0.904241 0.605907 Si\n0.684326 0.595759 0.394093 Si\n0.105907 0.184326 0.595759 Si\n0.894093 0.684326 0.904241 Si\n0.394093 0.815674 0.095759 Si\n0.605907 0.315674 0.404241 Si\n0.595759 0.105907 0.184326 Si\n0.904241 0.894093 0.684326 Si\n0.095759 0.394093 0.815674 Si\n0.404241 0.605907 0.315674 Si\n0.184326 0.595759 0.105907 Si\n0.684326 0.904241 0.894093 Si\n0.815674 0.095759 0.394093 Si\n0.315674 0.404241 0.605907 Si\n0.391910 0.807586 0.401593 Si\n0.608090 0.307586 0.098407 Si\n0.108090 0.192414 0.901593 Si\n0.891910 0.692414 0.598407 Si\n0.401593 0.391910 0.807586 Si\n0.098407 0.608090 0.307586 Si\n0.901593 0.108090 0.192414 Si\n0.598407 0.891910 0.692414 Si\n0.807586 0.401593 0.391910 Si\n0.307586 0.098407 0.608090 Si\n0.192414 0.901593 0.108090 Si\n0.692414 0.598407 0.891910 Si\n0.608090 0.192414 0.598407 Si\n0.391910 0.692414 0.901593 Si\n0.891910 0.807586 0.098407 Si\n0.108090 0.307586 0.401593 Si\n0.598407 0.608090 0.192414 Si\n0.901593 0.391910 0.692414 Si\n0.098407 0.891910 0.807586 Si\n0.401593 0.108090 0.307586 Si\n0.192414 0.598407 0.608090 Si\n0.692414 0.901593 0.391910 Si\n0.807586 0.098407 0.891910 Si\n0.307586 0.401593 0.108090 Si\n0.973216 0.802579 0.296740 Si\n0.026784 0.302579 0.203260 Si\n0.526784 0.197421 0.796740 Si\n0.473216 0.697421 0.703260 Si\n0.296740 0.973216 0.802579 Si\n0.203260 0.026784 0.302579 Si\n0.796740 0.526784 0.197421 Si\n0.703260 0.473216 0.697421 Si\n0.802579 0.296740 0.973216 Si\n0.302579 0.203260 0.026784 Si\n0.197421 0.796740 0.526784 Si\n0.697421 0.703260 0.473216 Si\n0.026784 0.197421 0.703260 Si\n0.973216 0.697421 0.796740 Si\n0.473216 0.802579 0.203260 Si\n0.526784 0.302579 0.296740 Si\n0.703260 0.026784 0.197421 Si\n0.796740 0.973216 0.697421 Si\n0.203260 0.473216 0.802579 Si\n0.296740 0.526784 0.302579 Si\n0.197421 0.703260 0.026784 Si\n0.697421 0.796740 0.973216 Si\n0.802579 0.203260 0.473216 Si\n0.302579 0.296740 0.526784 Si\n0.763502 0.786322 0.389731 Si\n0.236498 0.286322 0.110269 Si\n0.736498 0.213678 0.889731 Si\n0.263502 0.713678 0.610269 Si\n0.389731 0.763502 0.786322 Si\n0.110269 0.236498 0.286322 Si\n0.889731 0.736498 0.213678 Si\n0.610269 0.263502 0.713678 Si\n0.786322 0.389731 0.763502 Si\n0.286322 0.110269 0.236498 Si\n0.213678 0.889731 0.736498 Si\n0.713678 0.610269 0.263502 Si\n0.236498 0.213678 0.610269 Si\n0.763502 0.713678 0.889731 Si\n0.263502 0.786322 0.110269 Si\n0.736498 0.286322 0.389731 Si\n0.610269 0.236498 0.213678 Si\n0.889731 0.763502 0.713678 Si\n0.110269 0.263502 0.786322 Si\n0.389731 0.736498 0.286322 Si\n0.213678 0.610269 0.236498 Si\n0.713678 0.889731 0.763502 Si\n0.786322 0.110269 0.263502 Si\n0.286322 0.389731 0.736498 Si\n0.958884 0.771284 0.513176 Si\n0.041116 0.271284 0.986824 Si\n0.541116 0.228716 0.013176 Si\n0.458884 0.728716 0.486824 Si\n0.513176 0.958884 0.771284 Si\n0.986824 0.041116 0.271284 Si\n0.013176 0.541116 0.228716 Si\n0.486824 0.458884 0.728716 Si\n0.771284 0.513176 0.958884 Si\n0.271284 0.986824 0.041116 Si\n0.228716 0.013176 0.541116 Si\n0.728716 0.486824 0.458884 Si\n0.041116 0.228716 0.486824 Si\n0.958884 0.728716 0.013176 Si\n0.458884 0.771284 0.986824 Si\n0.541116 0.271284 0.513176 Si\n0.486824 0.041116 0.228716 Si\n0.013176 0.958884 0.728716 Si\n0.986824 0.458884 0.771284 Si\n0.513176 0.541116 0.271284 Si\n0.228716 0.486824 0.041116 Si\n0.728716 0.013176 0.958884 Si\n0.771284 0.986824 0.458884 Si\n0.271284 0.513176 0.541116 Si\n0.583246 0.768409 0.518490 Si\n0.416754 0.268409 0.981510 Si\n0.916754 0.231591 0.018490 Si\n0.083246 0.731591 0.481510 Si\n0.518490 0.583246 0.768409 Si\n0.981510 0.416754 0.268409 Si\n0.018490 0.916754 0.231591 Si\n0.481510 0.083246 0.731591 Si\n0.768409 0.518490 0.583246 Si\n0.268409 0.981510 0.416754 Si\n0.231591 0.018490 0.916754 Si\n0.731591 0.481510 0.083246 Si\n0.416754 0.231591 0.481510 Si\n0.583246 0.731591 0.018490 Si\n0.083246 0.768409 0.981510 Si\n0.916754 0.268409 0.518490 Si\n0.481510 0.416754 0.231591 Si\n0.018490 0.583246 0.731591 Si\n0.981510 0.083246 0.768409 Si\n0.518490 0.916754 0.268409 Si\n0.231591 0.481510 0.416754 Si\n0.731591 0.018490 0.583246 Si\n0.768409 0.981510 0.083246 Si\n0.268409 0.518490 0.916754 Si\n0.084245 0.604215 0.526640 Si\n0.915755 0.104215 0.973360 Si\n0.415755 0.395785 0.026640 Si\n0.584245 0.895785 0.473360 Si\n0.526640 0.084245 0.604215 Si\n0.973360 0.915755 0.104215 Si\n0.026640 0.415755 0.395785 Si\n0.473360 0.584245 0.895785 Si\n0.604215 0.526640 0.084245 Si\n0.104215 0.973360 0.915755 Si\n0.395785 0.026640 0.415755 Si\n0.895785 0.473360 0.584245 Si\n0.915755 0.395785 0.473360 Si\n0.084245 0.895785 0.026640 Si\n0.584245 0.604215 0.973360 Si\n0.415755 0.104215 0.526640 Si\n0.473360 0.915755 0.395785 Si\n0.026640 0.084245 0.895785 Si\n0.973360 0.584245 0.604215 Si\n0.526640 0.415755 0.104215 Si\n0.395785 0.473360 0.915755 Si\n0.895785 0.026640 0.084245 Si\n0.604215 0.973360 0.584245 Si\n0.104215 0.526640 0.415755 Si\n0.455353 0.606286 0.437372 Si\n0.544647 0.106286 0.062628 Si\n0.044647 0.393714 0.937372 Si\n0.955353 0.893714 0.562628 Si\n0.437372 0.455353 0.606286 Si\n0.062628 0.544647 0.106286 Si\n0.937372 0.044647 0.393714 Si\n0.562628 0.955353 0.893714 Si\n0.606286 0.437372 0.455353 Si\n0.106286 0.062628 0.544647 Si\n0.393714 0.937372 0.044647 Si\n0.893714 0.562628 0.955353 Si\n0.544647 0.393714 0.562628 Si\n0.455353 0.893714 0.937372 Si\n0.955353 0.606286 0.062628 Si\n0.044647 0.106286 0.437372 Si\n0.562628 0.544647 0.393714 Si\n0.937372 0.455353 0.893714 Si\n0.062628 0.955353 0.606286 Si\n0.437372 0.044647 0.106286 Si\n0.393714 0.562628 0.544647 Si\n0.893714 0.937372 0.455353 Si\n0.606286 0.062628 0.955353 Si\n0.106286 0.437372 0.044647 Si\n0.189655 0.810345 0.310345 Si\n0.810345 0.310345 0.189655 Si\n0.310345 0.189655 0.810345 Si\n0.689655 0.689655 0.689655 Si\n0.810345 0.189655 0.689655 Si\n0.189655 0.689655 0.810345 Si\n0.689655 0.810345 0.189655 Si\n0.310345 0.310345 0.310345 Si\n0.766026 0.766026 0.766026 Si\n0.233974 0.266026 0.733974 Si\n0.733974 0.233974 0.266026 Si\n0.266026 0.733974 0.233974 Si\n0.233974 0.233974 0.233974 Si\n0.766026 0.733974 0.266026 Si\n0.266026 0.766026 0.733974 Si\n0.733974 0.266026 0.766026 Si\n",
"nsites": 232,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9693213852509355,
"density_atomic": 0.042226524675571815,
"volume": 5494.176984311777,
"volume_molar": 14.261511706843894,
"formula_full": "Si232",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -1230.56625322,
"energy_per_atom": -5.304164884568965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1230.56625322,
"band_gap": 1.0302000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.608000Z",
"spacegroup": 205
},
{
"id": "mp-1202352",
"created_at": "2022-09-04T14:40:52.231569Z",
"structure_string": "B80 H144 C16 S8\n1.0\n-7.286799 0.000000 0.635885\n-0.205399 0.000000 -10.876928\n0.000000 -33.289531 0.000000\nB H C S\n80 144 16 8\ndirect\n0.766282 0.992499 0.862598 B\n0.233718 0.507501 0.362598 B\n0.233718 0.007501 0.137402 B\n0.766282 0.492499 0.637402 B\n0.754449 0.834094 0.876404 B\n0.245551 0.665906 0.376404 B\n0.245551 0.165906 0.123596 B\n0.754449 0.334094 0.623596 B\n0.627547 0.876644 0.834304 B\n0.372453 0.623356 0.334304 B\n0.372453 0.123356 0.165696 B\n0.627547 0.376644 0.665696 B\n0.768681 0.989387 0.809187 B\n0.231319 0.510613 0.309187 B\n0.231319 0.010613 0.190813 B\n0.768681 0.489387 0.690813 B\n0.965507 0.921198 0.879860 B\n0.034493 0.578802 0.379860 B\n0.034493 0.078802 0.120140 B\n0.965507 0.421198 0.620140 B\n0.947233 0.757362 0.865556 B\n0.052767 0.742638 0.365556 B\n0.052767 0.242638 0.134444 B\n0.947233 0.257362 0.634444 B\n0.736787 0.736008 0.834489 B\n0.263213 0.763992 0.334489 B\n0.263213 0.263992 0.165511 B\n0.736787 0.236008 0.665511 B\n0.746405 0.838990 0.789891 B\n0.253595 0.661010 0.289891 B\n0.253595 0.161010 0.210109 B\n0.746405 0.338990 0.710109 B\n0.965904 0.935553 0.787673 B\n0.034096 0.564447 0.287673 B\n0.034096 0.064447 0.212327 B\n0.965904 0.435553 0.712327 B\n0.975074 0.024143 0.835089 B\n0.024926 0.475857 0.335089 B\n0.024926 0.975857 0.164911 B\n0.975074 0.524143 0.664911 B\n0.570490 0.353272 0.909758 B\n0.429510 0.146728 0.409758 B\n0.429510 0.646728 0.090242 B\n0.570490 0.853272 0.590242 B\n0.745523 0.249368 0.906828 B\n0.254477 0.250632 0.406828 B\n0.254477 0.750632 0.093172 B\n0.745523 0.749368 0.593172 B\n0.654681 0.286808 0.954119 B\n0.345319 0.213192 0.454119 B\n0.345319 0.713192 0.045881 B\n0.654681 0.786808 0.545881 B\n0.426759 0.332661 0.952568 B\n0.573241 0.167339 0.452568 B\n0.573241 0.667339 0.047432 B\n0.426759 0.832661 0.547432 B\n0.556005 0.237822 0.872966 B\n0.443995 0.262178 0.372966 B\n0.443995 0.762178 0.127034 B\n0.556005 0.737822 0.627034 B\n0.668426 0.103180 0.889866 B\n0.331574 0.396820 0.389866 B\n0.331574 0.896820 0.110134 B\n0.668426 0.603180 0.610134 B\n0.689594 0.132695 0.943414 B\n0.310406 0.367305 0.443414 B\n0.310406 0.867305 0.056586 B\n0.689594 0.632695 0.556586 B\n0.478513 0.188591 0.973918 B\n0.521487 0.311409 0.473918 B\n0.521487 0.811409 0.026082 B\n0.478513 0.688591 0.526082 B\n0.273023 0.207413 0.946564 B\n0.726977 0.292587 0.446564 B\n0.726977 0.792587 0.053436 B\n0.273023 0.707413 0.553436 B\n0.344564 0.294033 0.903343 B\n0.655436 0.205967 0.403342 B\n0.655436 0.705967 0.096657 B\n0.344564 0.794033 0.596657 B\n0.765611 0.631367 0.950261 H\n0.234389 0.868633 0.450261 H\n0.234389 0.368633 0.049739 H\n0.765611 0.131367 0.549739 H\n0.981279 0.602548 0.972568 H\n0.018721 0.897452 0.472568 H\n0.018721 0.397452 0.027432 H\n0.981279 0.102548 0.527432 H\n0.930928 0.758050 0.959888 H\n0.069072 0.741950 0.459888 H\n0.069072 0.241950 0.040112 H\n0.930928 0.258050 0.540112 H\n0.324070 0.658911 0.886114 H\n0.675930 0.841089 0.386114 H\n0.675930 0.341089 0.113886 H\n0.324070 0.158911 0.613886 H\n0.264002 0.774273 0.921308 H\n0.735998 0.725727 0.421308 H\n0.735998 0.225727 0.078692 H\n0.264002 0.274273 0.578692 H\n0.288197 0.617448 0.937813 H\n0.711803 0.882552 0.437813 H\n0.711803 0.382552 0.062187 H\n0.288197 0.117448 0.562187 H\n0.869747 0.892974 0.694098 H\n0.130253 0.607026 0.194098 H\n0.130253 0.107026 0.305902 H\n0.869747 0.392974 0.805902 H\n0.077924 0.961289 0.673205 H\n0.922076 0.538711 0.173205 H\n0.922076 0.038711 0.326795 H\n0.077924 0.461289 0.826795 H\n0.085072 0.835261 0.708273 H\n0.914928 0.664739 0.208273 H\n0.914928 0.164739 0.291727 H\n0.085072 0.335261 0.791727 H\n0.302834 0.130908 0.764845 H\n0.697166 0.369092 0.264845 H\n0.697166 0.869092 0.235155 H\n0.302834 0.630908 0.735155 H\n0.342598 0.976386 0.749962 H\n0.657402 0.523614 0.249962 H\n0.657402 0.023614 0.250038 H\n0.342598 0.476386 0.750038 H\n0.318000 0.094933 0.712663 H\n0.682000 0.405067 0.212663 H\n0.682000 0.905067 0.287337 H\n0.318000 0.594933 0.787337 H\n0.679991 0.798373 0.906762 H\n0.320009 0.701627 0.406762 H\n0.320009 0.201627 0.093238 H\n0.679991 0.298372 0.593238 H\n0.463943 0.877276 0.835015 H\n0.536057 0.622724 0.335015 H\n0.536057 0.122724 0.164985 H\n0.463943 0.377276 0.664985 H\n0.706800 0.068603 0.789247 H\n0.293200 0.431397 0.289247 H\n0.293200 0.931397 0.210753 H\n0.706800 0.568603 0.710753 H\n0.038775 0.955387 0.910578 H\n0.961225 0.544613 0.410578 H\n0.961225 0.044613 0.089422 H\n0.038775 0.455387 0.589422 H\n0.064136 0.748155 0.840441 H\n0.935864 0.751845 0.340441 H\n0.935864 0.251845 0.159559 H\n0.064136 0.248155 0.659559 H\n0.642901 0.641245 0.833713 H\n0.357099 0.858755 0.333713 H\n0.357099 0.358755 0.166287 H\n0.642901 0.141245 0.666287 H\n0.657914 0.809135 0.760749 H\n0.342086 0.690865 0.260749 H\n0.342086 0.190865 0.239251 H\n0.657914 0.309135 0.739251 H\n0.080237 0.861701 0.791694 H\n0.919763 0.638299 0.291694 H\n0.919763 0.138299 0.208306 H\n0.080237 0.361701 0.708306 H\n0.053854 0.124291 0.837362 H\n0.946146 0.375709 0.337362 H\n0.946146 0.875709 0.162638 H\n0.053854 0.624291 0.662638 H\n0.839368 0.744287 0.801512 H\n0.160632 0.755713 0.301512 H\n0.160632 0.255713 0.198488 H\n0.839368 0.244287 0.698488 H\n0.080480 0.938576 0.849379 H\n0.919520 0.561424 0.349379 H\n0.919520 0.061424 0.150621 H\n0.080480 0.438576 0.650621 H\n0.601934 0.455487 0.897136 H\n0.398066 0.044513 0.397136 H\n0.398066 0.544513 0.102864 H\n0.601934 0.955487 0.602864 H\n0.896459 0.289174 0.898596 H\n0.103541 0.210826 0.398596 H\n0.103541 0.710826 0.101404 H\n0.896459 0.789174 0.601404 H\n0.756681 0.333889 0.978563 H\n0.243319 0.166111 0.478563 H\n0.243319 0.666111 0.021437 H\n0.756681 0.833889 0.521437 H\n0.386628 0.419844 0.971595 H\n0.613372 0.080156 0.471595 H\n0.613372 0.580156 0.028405 H\n0.386628 0.919844 0.528405 H\n0.557028 0.263093 0.838066 H\n0.442972 0.236907 0.338066 H\n0.442972 0.736907 0.161934 H\n0.557028 0.763093 0.661934 H\n0.793475 0.076378 0.962618 H\n0.206525 0.423622 0.462618 H\n0.206525 0.923622 0.037382 H\n0.793475 0.576378 0.537382 H\n0.468362 0.161476 0.008623 H\n0.531638 0.338524 0.508623 H\n0.531638 0.838524 0.991377 H\n0.468362 0.661476 0.491377 H\n0.120351 0.190543 0.958645 H\n0.879649 0.309457 0.458645 H\n0.879649 0.809457 0.041355 H\n0.120351 0.690543 0.541355 H\n0.233492 0.346371 0.884983 H\n0.766508 0.153629 0.384983 H\n0.766508 0.653629 0.115017 H\n0.233492 0.846371 0.615017 H\n0.497691 0.121666 0.874547 H\n0.502309 0.378334 0.374547 H\n0.502309 0.878334 0.125453 H\n0.497691 0.621666 0.625453 H\n0.587492 0.050381 0.923714 H\n0.412508 0.449619 0.423714 H\n0.412508 0.949619 0.076286 H\n0.587492 0.550381 0.576286 H\n0.363081 0.107417 0.955729 H\n0.636919 0.392583 0.455729 H\n0.636919 0.892583 0.044271 H\n0.363081 0.607417 0.544271 H\n0.270785 0.179738 0.907275 H\n0.729215 0.320262 0.407275 H\n0.729215 0.820262 0.092725 H\n0.270785 0.679738 0.592725 H\n0.911341 0.660494 0.951380 C\n0.088659 0.839506 0.451380 C\n0.088659 0.339506 0.048620 C\n0.911341 0.160494 0.548620 C\n0.245751 0.676323 0.913356 C\n0.754249 0.823677 0.413356 C\n0.754249 0.323677 0.086644 C\n0.245751 0.176323 0.586644 C\n0.014524 0.917671 0.699870 C\n0.985476 0.582329 0.199870 C\n0.985476 0.082329 0.300130 C\n0.014524 0.417671 0.800130 C\n0.273112 0.059866 0.742109 C\n0.726888 0.440134 0.242109 C\n0.726888 0.940134 0.257891 C\n0.273112 0.559866 0.757891 C\n0.008344 0.633444 0.902833 S\n0.991656 0.866556 0.402833 S\n0.991656 0.366556 0.097167 S\n0.008344 0.133444 0.597167 S\n0.027680 0.028637 0.740112 S\n0.972320 0.471363 0.240112 S\n0.972320 0.971363 0.259888 S\n0.027680 0.528637 0.759888 S\n",
"nsites": 248,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"S"
],
"chemical_system": "B-C-H-S",
"density": 0.9165446043685566,
"density_atomic": 0.09383954008890427,
"volume": 2642.8092013776172,
"volume_molar": 6.417487505048063,
"formula_full": "B80 H144 C16 S8",
"formula_reduced": "B10H18C2S",
"formula_anonymous": "AB2C10D18",
"energy": -1235.36269628,
"energy_per_atom": -4.981301194677419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1231.33869628,
"band_gap": 2.1031000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.738000Z",
"spacegroup": 14
},
{
"id": "mp-647281",
"created_at": "2022-09-04T14:41:16.984973Z",
"structure_string": "Sm20 B40 O90\n1.0\n2.242183 12.854025 0.000000\n-2.242183 12.854025 0.000000\n0.000000 4.317983 24.787068\nSm B O\n20 40 90\ndirect\n0.261891 0.865098 0.929365 Sm\n0.180297 0.535953 0.291721 Sm\n0.920736 0.388049 0.540527 Sm\n0.577398 0.989998 0.130380 Sm\n0.341775 0.680852 0.321660 Sm\n0.658225 0.319148 0.678340 Sm\n0.535953 0.180297 0.791721 Sm\n0.422602 0.010002 0.869620 Sm\n0.464047 0.819703 0.208279 Sm\n0.388049 0.920736 0.040527 Sm\n0.738109 0.134902 0.070635 Sm\n0.134902 0.738109 0.570635 Sm\n0.680852 0.341775 0.821660 Sm\n0.319148 0.658225 0.178340 Sm\n0.079264 0.611951 0.459473 Sm\n0.989998 0.577398 0.630380 Sm\n0.611951 0.079264 0.959473 Sm\n0.010002 0.422602 0.369620 Sm\n0.819703 0.464047 0.708279 Sm\n0.865098 0.261891 0.429365 Sm\n0.768636 0.376115 0.031137 B\n0.568180 0.134825 0.558159 B\n0.921027 0.574799 0.781913 B\n0.225278 0.877137 0.725293 B\n0.078973 0.425201 0.218087 B\n0.073681 0.727325 0.691333 B\n0.639021 0.968604 0.366222 B\n0.846202 0.214699 0.565950 B\n0.967910 0.514495 0.961509 B\n0.926319 0.272675 0.308667 B\n0.543900 0.164066 0.662305 B\n0.122863 0.774722 0.774707 B\n0.425201 0.078973 0.718087 B\n0.431820 0.865175 0.441841 B\n0.036719 0.777355 0.876081 B\n0.727325 0.073681 0.191333 B\n0.031396 0.360979 0.133778 B\n0.272675 0.926319 0.808667 B\n0.032090 0.485505 0.038491 B\n0.360979 0.031396 0.633778 B\n0.574799 0.921027 0.281913 B\n0.376115 0.768636 0.531137 B\n0.963281 0.222645 0.123919 B\n0.623885 0.231364 0.468863 B\n0.214699 0.846202 0.065950 B\n0.153798 0.785301 0.434050 B\n0.231364 0.623885 0.968863 B\n0.514495 0.967910 0.461509 B\n0.835934 0.456100 0.837695 B\n0.785301 0.153798 0.934050 B\n0.865175 0.431820 0.941841 B\n0.134825 0.568180 0.058159 B\n0.777355 0.036719 0.376081 B\n0.485505 0.032090 0.538491 B\n0.774722 0.122863 0.274707 B\n0.222645 0.963281 0.623919 B\n0.877137 0.225278 0.225293 B\n0.456100 0.835934 0.337695 B\n0.164066 0.543900 0.162305 B\n0.968604 0.639021 0.866222 B\n0.554666 0.317153 0.977912 O\n0.444418 0.249213 0.055751 O\n0.152877 0.131776 0.636265 O\n0.920575 0.680855 0.055729 O\n0.792546 0.080374 0.888872 O\n0.048828 0.691374 0.108735 O\n0.774095 0.130989 0.159716 O\n0.043664 0.740271 0.015554 O\n0.658237 0.788290 0.513330 O\n0.317153 0.554666 0.477912 O\n0.766447 0.694583 0.241956 O\n0.308626 0.951172 0.391265 O\n0.670866 0.722392 0.632466 O\n0.722392 0.670866 0.132466 O\n0.771297 0.497603 0.335710 O\n0.277608 0.329134 0.867534 O\n0.868224 0.847123 0.863735 O\n0.080374 0.792546 0.388872 O\n0.130989 0.774095 0.659716 O\n0.591275 0.192019 0.426289 O\n0.181642 0.242144 0.186155 O\n0.470516 0.935489 0.327211 O\n0.256118 0.200083 0.581445 O\n0.908211 0.193765 0.726326 O\n0.691374 0.048828 0.608735 O\n0.935489 0.470516 0.827211 O\n0.752171 0.376775 0.169506 O\n0.673929 0.284498 0.584915 O\n0.743882 0.799917 0.418555 O\n0.313450 0.686550 0.750000 O\n0.682847 0.445334 0.522088 O\n0.788290 0.658237 0.013330 O\n0.740271 0.043664 0.515554 O\n0.233553 0.305417 0.758044 O\n0.715502 0.326071 0.915085 O\n0.555582 0.750787 0.944249 O\n0.807981 0.408725 0.073711 O\n0.341763 0.211710 0.486670 O\n0.806235 0.091789 0.773674 O\n0.079425 0.319145 0.944271 O\n0.131776 0.152877 0.136265 O\n0.284498 0.673929 0.084915 O\n0.757856 0.818358 0.313845 O\n0.242144 0.181642 0.686155 O\n0.750787 0.555582 0.444249 O\n0.029471 0.732993 0.199784 O\n0.326071 0.715502 0.415085 O\n0.529484 0.064511 0.672789 O\n0.799917 0.743882 0.918555 O\n0.951172 0.308626 0.891265 O\n0.329134 0.277608 0.367534 O\n0.502397 0.228703 0.164290 O\n0.970529 0.267007 0.800216 O\n0.380908 0.808400 0.754186 O\n0.305417 0.233553 0.258044 O\n0.319145 0.079425 0.444271 O\n0.497603 0.771297 0.835710 O\n0.064511 0.529484 0.172789 O\n0.192019 0.591275 0.926289 O\n0.818358 0.757856 0.813845 O\n0.193765 0.908211 0.226326 O\n0.090767 0.854641 0.956820 O\n0.211710 0.341763 0.986670 O\n0.619092 0.191600 0.245814 O\n0.376775 0.752171 0.669506 O\n0.694583 0.766447 0.741956 O\n0.200083 0.256118 0.081444 O\n0.623225 0.247829 0.330494 O\n0.408725 0.807981 0.573711 O\n0.956336 0.259729 0.984446 O\n0.259729 0.956336 0.484446 O\n0.869011 0.225905 0.340284 O\n0.686550 0.313450 0.250000 O\n0.732993 0.029471 0.699784 O\n0.919626 0.207454 0.611128 O\n0.445334 0.682847 0.022088 O\n0.228703 0.502397 0.664290 O\n0.225905 0.869011 0.840284 O\n0.091789 0.806235 0.273674 O\n0.247829 0.623225 0.830494 O\n0.808400 0.380908 0.254186 O\n0.249213 0.444418 0.555751 O\n0.145359 0.909233 0.543180 O\n0.909233 0.145359 0.043180 O\n0.854641 0.090767 0.456820 O\n0.191600 0.619092 0.745814 O\n0.267007 0.970529 0.300216 O\n0.847123 0.868224 0.363735 O\n0.207454 0.919626 0.111128 O\n0.680855 0.920575 0.555729 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Sm",
"B",
"O"
],
"chemical_system": "B-O-Sm",
"density": 5.671092414617946,
"density_atomic": 0.10498467532573397,
"volume": 1428.7799579757507,
"volume_molar": 5.736209347997903,
"formula_full": "Sm20 B40 O90",
"formula_reduced": "Sm2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1293.93738192,
"energy_per_atom": -8.6262492128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1232.10738192,
"band_gap": 5.3794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.686000Z",
"spacegroup": 15
},
{
"id": "mp-1225077",
"created_at": "2022-09-04T14:47:06.915217Z",
"structure_string": "K22 Li8 Ta30 O90\n1.0\n0.000000 0.000000 4.027740\n12.849617 12.849617 0.000000\n-25.734344 12.884727 0.000000\nK Li Ta O\n22 8 30 90\ndirect\n0.000000 0.057419 0.614836 K\n0.000000 0.724237 0.948475 K\n0.000000 0.390822 0.281645 K\n0.000000 0.608831 0.717662 K\n-0.000000 0.275935 0.051870 K\n0.000000 0.942177 0.384355 K\n0.000000 0.674138 0.500354 K\n0.000000 0.340852 0.833289 K\n0.000000 0.007402 0.167066 K\n-0.000000 0.992438 0.833289 K\n0.000000 0.659663 0.167066 K\n-0.000000 0.326217 0.500354 K\n0.000000 0.830832 0.665907 K\n0.000000 0.500331 0.000140 K\n0.000000 0.164430 0.332724 K\n0.000000 0.335074 0.665907 K\n0.000000 0.999810 0.000140 K\n0.000000 0.668295 0.332724 K\n0.000000 0.792537 0.085073 K\n0.000000 0.459167 0.418336 K\n0.000000 0.123418 0.746835 K\n0.000000 0.209884 0.919769 K\n0.000000 0.875739 0.251478 Li\n0.000000 0.542392 0.584784 Li\n0.000000 0.541504 0.833309 Li\n0.000000 0.208431 0.166790 Li\n0.000000 0.874998 0.500065 Li\n0.000000 0.458358 0.166790 Li\n-0.000000 0.125067 0.500065 Li\n0.000000 0.791806 0.833309 Li\n0.500000 0.501408 0.502815 Ta\n0.500000 0.166657 0.833312 Ta\n0.500000 0.834790 0.169580 Ta\n0.500000 0.000214 0.500428 Ta\n0.500000 0.666645 0.833288 Ta\n0.500000 0.333543 0.167087 Ta\n0.500000 0.990750 0.708894 Ta\n0.500000 0.658761 0.042967 Ta\n0.500000 0.325137 0.376201 Ta\n0.500000 0.670382 0.622851 Ta\n0.500000 0.342307 0.957698 Ta\n0.500000 0.003777 0.289571 Ta\n0.500000 0.781422 0.427606 Ta\n0.500000 0.447930 0.760890 Ta\n0.500000 0.114455 0.094970 Ta\n0.500000 0.885629 0.905236 Ta\n0.500000 0.553740 0.238905 Ta\n0.500000 0.220363 0.571863 Ta\n0.500000 0.851500 0.571863 Ta\n0.500000 0.519606 0.905236 Ta\n0.500000 0.185164 0.238905 Ta\n0.500000 0.812960 0.760890 Ta\n0.500000 0.480516 0.094970 Ta\n0.500000 0.146183 0.427606 Ta\n0.500000 0.452469 0.622851 Ta\n0.500000 0.115390 0.957698 Ta\n0.500000 0.785794 0.289571 Ta\n0.500000 0.218143 0.708894 Ta\n0.500000 0.884207 0.042967 Ta\n0.500000 0.551063 0.376201 Ta\n0.500000 0.062964 0.780075 O\n0.500000 0.730961 0.114899 O\n0.500000 0.397613 0.448257 O\n0.500000 0.603625 0.553093 O\n0.500000 0.270229 0.886480 O\n0.500000 0.936949 0.219726 O\n0.500000 0.896595 0.449623 O\n0.500000 0.563322 0.782938 O\n0.500000 0.229905 0.116530 O\n0.500000 0.770081 0.883434 O\n0.500000 0.437256 0.216777 O\n0.500000 0.103899 0.550031 O\n0.500000 0.946131 0.550031 O\n0.500000 0.613353 0.883434 O\n0.500000 0.279522 0.216777 O\n0.500000 0.719616 0.782938 O\n0.500000 0.386625 0.116530 O\n0.500000 0.053029 0.449623 O\n0.500000 0.449468 0.553093 O\n0.500000 0.116250 0.886480 O\n0.500000 0.782777 0.219726 O\n0.500000 0.217110 0.780075 O\n0.500000 0.883940 0.114899 O\n0.500000 0.550642 0.448257 O\n0.500000 0.923926 0.640319 O\n0.500000 0.591486 0.974121 O\n0.500000 0.257859 0.307551 O\n0.500000 0.740308 0.691522 O\n0.500000 0.409021 0.026171 O\n0.500000 0.073655 0.358147 O\n0.500000 0.666044 0.403285 O\n0.500000 0.333019 0.736493 O\n0.500000 0.999136 0.070180 O\n0.500000 0.000509 0.929858 O\n0.500000 0.668695 0.263330 O\n0.500000 0.335365 0.596612 O\n0.500000 0.761246 0.596612 O\n0.500000 0.429349 0.929858 O\n0.500000 0.094637 0.263330 O\n0.500000 0.903473 0.736493 O\n0.500000 0.571045 0.070180 O\n0.500000 0.237243 0.403285 O\n0.500000 0.451214 0.691522 O\n0.500000 0.117151 0.026171 O\n0.500000 0.784491 0.358147 O\n0.500000 0.216394 0.640319 O\n0.500000 0.882635 0.974121 O\n0.500000 0.549691 0.307551 O\n0.000000 0.985515 0.706000 O\n0.000000 0.654495 0.040175 O\n0.000000 0.320840 0.373497 O\n0.000000 0.664626 0.622362 O\n0.000000 0.347468 0.960558 O\n-0.000000 0.997943 0.289018 O\n0.000000 0.783440 0.431269 O\n0.000000 0.450202 0.764596 O\n0.000000 0.116739 0.098552 O\n0.000000 0.883111 0.901392 O\n-0.000000 0.550441 0.235010 O\n0.000000 0.217098 0.568190 O\n0.000000 0.851091 0.568190 O\n0.000000 0.518280 0.901392 O\n0.000000 0.184571 0.235010 O\n0.000000 0.814393 0.764596 O\n0.000000 0.481813 0.098552 O\n-0.000000 0.147830 0.431269 O\n0.000000 0.457735 0.622362 O\n-0.000000 0.113089 0.960558 O\n0.000000 0.791075 0.289018 O\n0.000000 0.220484 0.706000 O\n0.000000 0.885680 0.040175 O\n0.000000 0.552658 0.373497 O\n0.500000 0.095693 0.691387 O\n0.500000 0.762969 0.025939 O\n0.500000 0.429634 0.359266 O\n0.500000 0.569544 0.639088 O\n0.500000 0.237613 0.975226 O\n0.500000 0.902858 0.305715 O\n0.500000 0.791024 0.499606 O\n0.500000 0.457989 0.832976 O\n0.500000 0.124277 0.166811 O\n0.500000 0.874988 0.832976 O\n0.500000 0.542534 0.166811 O\n0.500000 0.208582 0.499606 O\n0.000000 0.504607 0.509214 O\n0.000000 0.166656 0.833312 O\n0.000000 0.837930 0.175861 O\n0.000000 0.999966 0.499932 O\n0.000000 0.666632 0.833262 O\n0.000000 0.333326 0.166654 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"K",
"Li",
"Ta",
"O"
],
"chemical_system": "K-Li-O-Ta",
"density": 6.466995578255343,
"density_atomic": 0.07504777578526671,
"volume": 1998.7267901075866,
"volume_molar": 8.024409380540574,
"formula_full": "K22 Li8 Ta30 O90",
"formula_reduced": "K11Li4Ta15O45",
"formula_anonymous": "A4B11C15D45",
"energy": -1295.70117838,
"energy_per_atom": -8.638007855866668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1233.87117838,
"band_gap": 2.1207000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.186000Z",
"spacegroup": 38
},
{
"id": "mp-647283",
"created_at": "2022-09-04T14:41:15.545468Z",
"structure_string": "Ho20 B40 O90\n1.0\n2.209075 12.621089 0.000000\n-2.209075 12.621089 0.000000\n0.000000 4.319594 24.530731\nHo B O\n20 40 90\ndirect\n0.579284 0.989517 0.128844 Ho\n0.082992 0.610918 0.461740 Ho\n0.658535 0.318474 0.678699 Ho\n0.681526 0.341465 0.821301 Ho\n0.318474 0.658535 0.178699 Ho\n0.463827 0.817608 0.207273 Ho\n0.728613 0.141009 0.073078 Ho\n0.917008 0.389082 0.538260 Ho\n0.858991 0.271387 0.426922 Ho\n0.271387 0.858991 0.926922 Ho\n0.817608 0.463827 0.707273 Ho\n0.536173 0.182392 0.792727 Ho\n0.341465 0.681526 0.321301 Ho\n0.420716 0.010483 0.871156 Ho\n0.389082 0.917008 0.038260 Ho\n0.141009 0.728613 0.573078 Ho\n0.010483 0.420716 0.371156 Ho\n0.182392 0.536173 0.292727 Ho\n0.989517 0.579284 0.628844 Ho\n0.610918 0.082992 0.961740 Ho\n0.087976 0.414226 0.218212 B\n0.480236 0.035571 0.538744 B\n0.652395 0.956749 0.366506 B\n0.216539 0.840550 0.065876 B\n0.038217 0.778795 0.876726 B\n0.961783 0.221205 0.123274 B\n0.768261 0.126889 0.275491 B\n0.451078 0.841043 0.337010 B\n0.418910 0.874441 0.441142 B\n0.231739 0.873111 0.724509 B\n0.519764 0.964429 0.461256 B\n0.548922 0.158957 0.662990 B\n0.956749 0.652395 0.866506 B\n0.074857 0.726151 0.692578 B\n0.912024 0.585774 0.781788 B\n0.035571 0.480236 0.038744 B\n0.273849 0.925143 0.807422 B\n0.158957 0.548922 0.162990 B\n0.726151 0.074857 0.192578 B\n0.629894 0.226684 0.469787 B\n0.347605 0.043251 0.633494 B\n0.841043 0.451078 0.837010 B\n0.126889 0.768261 0.775491 B\n0.585774 0.912024 0.281788 B\n0.773316 0.370106 0.030213 B\n0.783461 0.159450 0.934124 B\n0.925143 0.273849 0.307422 B\n0.414226 0.087976 0.718212 B\n0.221205 0.961783 0.623274 B\n0.159450 0.783461 0.434124 B\n0.964429 0.519764 0.961256 B\n0.873111 0.231739 0.224509 B\n0.840550 0.216539 0.565876 B\n0.125559 0.581090 0.058858 B\n0.043251 0.347605 0.133494 B\n0.778795 0.038217 0.376726 B\n0.370106 0.773316 0.530213 B\n0.581090 0.125559 0.558858 B\n0.226684 0.629894 0.969787 B\n0.874441 0.418910 0.941142 B\n0.195058 0.610342 0.747347 O\n0.389658 0.804942 0.752653 O\n0.246892 0.211698 0.581172 O\n0.665647 0.729063 0.634726 O\n0.139415 0.145440 0.635405 O\n0.441239 0.682446 0.020579 O\n0.268174 0.970985 0.298059 O\n0.805402 0.091318 0.774180 O\n0.593596 0.190090 0.427917 O\n0.243964 0.967210 0.483984 O\n0.967210 0.243964 0.983984 O\n0.341470 0.214321 0.485663 O\n0.130167 0.777303 0.659984 O\n0.308100 0.089806 0.444384 O\n0.915222 0.206262 0.611247 O\n0.559093 0.744485 0.944307 O\n0.658530 0.785679 0.514337 O\n0.029015 0.731826 0.201941 O\n0.382358 0.748382 0.668625 O\n0.220088 0.205599 0.686012 O\n0.214321 0.341470 0.985663 O\n0.440907 0.255515 0.055693 O\n0.326896 0.218381 0.254820 O\n0.691900 0.910194 0.555616 O\n0.908682 0.194598 0.725820 O\n0.218381 0.326896 0.754820 O\n0.781619 0.673104 0.245180 O\n0.339689 0.705998 0.413187 O\n0.748382 0.382358 0.168625 O\n0.753108 0.788302 0.418828 O\n0.705998 0.339689 0.913187 O\n0.756036 0.032790 0.516016 O\n0.707275 0.034035 0.609282 O\n0.194598 0.908682 0.225820 O\n0.205599 0.220088 0.186012 O\n0.334353 0.270937 0.365274 O\n0.809910 0.406404 0.072083 O\n0.804942 0.389658 0.252653 O\n0.617642 0.251618 0.331375 O\n0.788302 0.753108 0.918828 O\n0.097528 0.856248 0.955886 O\n0.902472 0.143752 0.044114 O\n0.502983 0.223169 0.163858 O\n0.965965 0.292725 0.890718 O\n0.675760 0.324240 0.250000 O\n0.034035 0.707275 0.109282 O\n0.854560 0.860585 0.864595 O\n0.779912 0.794401 0.313988 O\n0.610342 0.195058 0.247347 O\n0.744485 0.559093 0.444307 O\n0.558761 0.317554 0.979421 O\n0.776831 0.497017 0.336142 O\n0.777303 0.130167 0.159984 O\n0.317554 0.558761 0.479421 O\n0.729063 0.665647 0.134726 O\n0.660311 0.294002 0.586813 O\n0.270937 0.334353 0.865274 O\n0.206262 0.915222 0.111247 O\n0.794401 0.779912 0.813988 O\n0.406404 0.809910 0.572083 O\n0.869833 0.222697 0.340016 O\n0.673104 0.781619 0.745180 O\n0.292725 0.965965 0.390718 O\n0.223169 0.502983 0.663858 O\n0.951220 0.458845 0.827849 O\n0.910194 0.691900 0.055616 O\n0.190090 0.593596 0.927917 O\n0.145440 0.139415 0.135405 O\n0.048780 0.541155 0.172151 O\n0.731826 0.029015 0.701941 O\n0.497017 0.776831 0.836142 O\n0.251618 0.617642 0.831375 O\n0.084778 0.793738 0.388753 O\n0.211698 0.246892 0.081172 O\n0.255515 0.440907 0.555693 O\n0.091318 0.805402 0.274180 O\n0.294002 0.660311 0.086813 O\n0.458845 0.951220 0.327849 O\n0.793738 0.084778 0.888753 O\n0.089806 0.308100 0.944384 O\n0.541155 0.048780 0.672151 O\n0.143752 0.902472 0.544114 O\n0.222697 0.869833 0.840016 O\n0.032790 0.756036 0.016016 O\n0.682446 0.441239 0.520579 O\n0.860585 0.854560 0.364595 O\n0.324240 0.675760 0.750000 O\n0.785679 0.658530 0.014337 O\n0.970985 0.268174 0.798059 O\n0.856248 0.097528 0.455886 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 6.277333771995201,
"density_atomic": 0.10965879852826922,
"volume": 1367.8792948048863,
"volume_molar": 5.491707770669708,
"formula_full": "Ho20 B40 O90",
"formula_reduced": "Ho2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1295.7160889299996,
"energy_per_atom": -8.638107259533331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1233.88608893,
"band_gap": 5.6073,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0197686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.636000Z",
"spacegroup": 15
},
{
"id": "mp-605048",
"created_at": "2022-09-04T14:43:50.797349Z",
"structure_string": "H104 C80 N16\n1.0\n13.555916 0.000000 0.000000\n0.000000 11.460859 0.000000\n0.000000 2.744154 12.933616\nH C N\n104 80 16\ndirect\n0.036549 0.486785 0.183496 H\n0.410803 0.016805 0.540054 H\n0.603424 0.382242 0.647582 H\n0.152694 0.129003 0.087725 H\n0.926032 0.379650 0.503709 H\n0.121222 0.992034 0.172094 H\n0.835361 0.877034 0.638921 H\n0.346716 0.516561 0.622794 H\n0.187639 0.797566 0.486177 H\n0.525849 0.630896 0.794301 H\n0.812361 0.202434 0.513823 H\n0.395592 0.059340 0.032515 H\n0.947547 0.706145 0.892591 H\n0.847306 0.870997 0.912275 H\n0.758415 0.481954 0.072810 H\n0.250449 0.815870 0.100727 H\n0.061795 0.521716 0.619246 H\n0.153284 0.516561 0.122794 H\n0.241585 0.518046 0.927190 H\n0.378778 0.992034 0.672094 H\n0.103424 0.617758 0.852418 H\n0.396576 0.617758 0.352418 H\n0.895592 0.940660 0.467485 H\n0.316257 0.369239 0.065015 H\n0.259924 0.964376 0.302676 H\n0.426032 0.620350 0.996291 H\n0.332262 0.118101 0.127806 H\n0.379223 0.844511 0.087360 H\n0.620777 0.155489 0.912640 H\n0.449485 0.609014 0.576306 H\n0.258415 0.518046 0.427190 H\n0.550576 0.825396 0.915083 H\n0.555157 0.248172 0.194305 H\n0.083277 0.051361 0.842486 H\n0.896576 0.382242 0.147582 H\n0.652694 0.870997 0.412275 H\n0.025849 0.369104 0.705699 H\n0.561795 0.478284 0.880754 H\n0.050576 0.174604 0.584917 H\n0.510898 0.752502 0.688274 H\n0.249551 0.815870 0.600727 H\n0.846716 0.483439 0.877206 H\n0.550515 0.390986 0.423694 H\n0.536549 0.513215 0.316504 H\n0.944843 0.248172 0.694305 H\n0.759924 0.035624 0.197324 H\n0.667738 0.881899 0.872194 H\n0.621222 0.007966 0.327906 H\n0.183743 0.369239 0.565015 H\n0.494268 0.665775 0.097404 H\n0.505732 0.334225 0.902596 H\n0.974151 0.630896 0.294301 H\n0.489102 0.247498 0.311726 H\n0.254770 0.268608 0.723629 H\n0.989102 0.752502 0.188274 H\n0.089197 0.016805 0.040054 H\n0.750449 0.184130 0.399273 H\n0.073968 0.620350 0.496291 H\n0.573968 0.379650 0.003709 H\n0.878778 0.007966 0.827906 H\n0.740076 0.035624 0.697324 H\n0.754770 0.731392 0.776371 H\n0.741585 0.481954 0.572810 H\n0.474151 0.369104 0.205699 H\n0.050515 0.609014 0.076306 H\n0.055157 0.751828 0.305695 H\n0.005732 0.665775 0.597404 H\n0.347306 0.129003 0.587725 H\n0.949485 0.390986 0.923694 H\n0.245230 0.268608 0.223629 H\n0.938205 0.478284 0.380754 H\n0.449424 0.174604 0.084917 H\n0.164639 0.122966 0.361079 H\n0.104408 0.059340 0.532515 H\n0.745230 0.731392 0.276371 H\n0.438205 0.521716 0.119246 H\n0.416723 0.051361 0.342486 H\n0.444843 0.751828 0.805695 H\n0.010898 0.247498 0.811726 H\n0.589197 0.983195 0.459946 H\n0.910803 0.983195 0.959946 H\n0.447547 0.293855 0.607409 H\n0.916723 0.948639 0.157514 H\n0.683743 0.630761 0.934985 H\n0.963451 0.513215 0.816504 H\n0.120777 0.844511 0.587360 H\n0.664639 0.877034 0.138921 H\n0.604408 0.940660 0.967485 H\n0.687639 0.202434 0.013823 H\n0.879223 0.155489 0.412640 H\n0.312361 0.797566 0.986177 H\n0.552453 0.706145 0.392591 H\n0.463451 0.486785 0.683496 H\n0.653284 0.483439 0.377206 H\n0.335361 0.122966 0.861079 H\n0.052453 0.293855 0.107409 H\n0.816257 0.630761 0.434985 H\n0.949424 0.825396 0.415083 H\n0.994268 0.334225 0.402596 H\n0.240076 0.964376 0.802676 H\n0.583277 0.948639 0.657514 H\n0.749551 0.184130 0.899273 H\n0.167738 0.118101 0.627806 H\n0.832262 0.881899 0.372194 H\n0.819186 0.213440 0.429438 C\n0.168303 0.233388 0.474446 C\n0.824167 0.093307 0.178607 C\n0.742181 0.593077 0.687389 C\n0.472143 0.696062 0.753916 C\n0.331697 0.233388 0.974446 C\n0.315061 0.784034 0.320249 C\n0.268567 0.292334 0.798081 C\n0.180814 0.786560 0.570562 C\n0.813565 0.790797 0.623372 C\n0.904966 0.939348 0.893542 C\n0.027857 0.696062 0.253916 C\n0.713228 0.403529 0.803187 C\n0.186435 0.209203 0.376628 C\n0.205640 0.663725 0.240253 C\n0.668303 0.766612 0.025554 C\n0.086607 0.955839 0.844306 C\n0.705640 0.336275 0.259747 C\n0.696139 0.653822 0.010109 C\n0.413393 0.955839 0.344306 C\n0.768567 0.707666 0.701919 C\n0.527857 0.303938 0.246084 C\n0.399645 0.713442 0.348465 C\n0.498292 0.885873 0.369643 C\n0.413142 0.558176 0.646334 C\n0.913393 0.044161 0.155694 C\n0.286772 0.596471 0.196813 C\n0.831697 0.766612 0.525554 C\n0.086858 0.558176 0.146334 C\n0.998292 0.114127 0.130357 C\n0.070313 0.614891 0.580302 C\n0.324167 0.906693 0.321393 C\n0.675833 0.093307 0.678607 C\n0.303861 0.346178 0.989891 C\n0.760909 0.568577 0.588800 C\n0.213228 0.596471 0.696813 C\n0.586607 0.044161 0.655694 C\n0.794360 0.336275 0.759747 C\n0.620568 0.857920 0.941120 C\n0.379432 0.142080 0.058880 C\n0.011519 0.763874 0.872084 C\n0.184939 0.784034 0.820249 C\n0.600355 0.286558 0.651535 C\n0.001708 0.885873 0.869643 C\n0.239091 0.431423 0.411200 C\n0.757819 0.593077 0.187389 C\n0.786772 0.403529 0.303187 C\n0.100355 0.713442 0.848465 C\n0.501708 0.114127 0.630357 C\n0.242181 0.406923 0.812611 C\n0.231433 0.292334 0.298081 C\n0.511519 0.236126 0.627916 C\n0.929687 0.385109 0.419698 C\n0.294360 0.663725 0.740253 C\n0.570313 0.385109 0.919698 C\n0.313565 0.209203 0.876628 C\n0.175833 0.906693 0.821393 C\n0.319186 0.786560 0.070562 C\n0.429687 0.614891 0.080302 C\n0.988481 0.236126 0.127916 C\n0.595034 0.939348 0.393542 C\n0.260909 0.431423 0.911200 C\n0.404966 0.060652 0.606458 C\n0.586858 0.441824 0.353666 C\n0.731433 0.707666 0.201919 C\n0.120568 0.142080 0.558880 C\n0.815061 0.215966 0.179751 C\n0.488481 0.763874 0.372084 C\n0.899645 0.286558 0.151535 C\n0.879432 0.857920 0.441120 C\n0.095034 0.060652 0.106458 C\n0.972143 0.303938 0.746084 C\n0.913142 0.441824 0.853666 C\n0.739091 0.568577 0.088800 C\n0.257819 0.406923 0.312611 C\n0.196139 0.346178 0.489891 C\n0.680814 0.213440 0.929438 C\n0.684939 0.215966 0.679751 C\n0.803861 0.653822 0.510109 C\n0.686435 0.790797 0.123372 C\n0.840251 0.337574 0.382600 N\n0.777525 0.256457 0.704502 N\n0.722475 0.256457 0.204502 N\n0.305757 0.483784 0.231367 N\n0.805757 0.516216 0.268633 N\n0.159749 0.662426 0.617400 N\n0.694243 0.516216 0.768633 N\n0.340251 0.662426 0.117400 N\n0.111075 0.635784 0.217436 N\n0.888925 0.364216 0.782564 N\n0.388925 0.635784 0.717436 N\n0.194243 0.483784 0.731367 N\n0.277525 0.743543 0.795498 N\n0.659749 0.337574 0.882600 N\n0.222475 0.743543 0.295498 N\n0.611075 0.364216 0.282564 N\n",
"nsites": 200,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.0658638958930593,
"density_atomic": 0.09953228959702344,
"volume": 2009.3981642514239,
"volume_molar": 6.050439294003836,
"formula_full": "H104 C80 N16",
"formula_reduced": "H13(C5N)2",
"formula_anonymous": "A2B10C13",
"energy": -1239.96469649,
"energy_per_atom": -6.19982348245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1234.18869649,
"band_gap": 3.0363,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.111000Z",
"spacegroup": 14
},
{
"id": "mp-723059",
"created_at": "2022-09-04T14:42:12.169133Z",
"structure_string": "Li12 Nd8 H24 N36 O120\n1.0\n13.478330 0.000000 0.000000\n0.000000 13.478330 0.000000\n0.000000 0.000000 13.478330\nLi Nd H N O\n12 8 24 36 120\ndirect\n0.201287 0.949463 0.777554 Li\n0.222446 0.701287 0.550537 Li\n0.449463 0.722446 0.798713 Li\n0.701287 0.550537 0.222446 Li\n0.722446 0.798713 0.449463 Li\n0.949463 0.777554 0.201287 Li\n0.798713 0.449463 0.722446 Li\n0.777554 0.201287 0.949463 Li\n0.550537 0.222446 0.701287 Li\n0.298713 0.050537 0.277554 Li\n0.277554 0.298713 0.050537 Li\n0.050537 0.277554 0.298713 Li\n0.034233 0.534233 0.965767 Nd\n0.534233 0.965767 0.034233 Nd\n0.965767 0.034233 0.534233 Nd\n0.465767 0.465767 0.465767 Nd\n0.778554 0.778554 0.778554 Nd\n0.221446 0.278554 0.721446 Nd\n0.278554 0.721446 0.221446 Nd\n0.721446 0.221446 0.278554 Nd\n0.863025 0.487081 0.533075 H\n0.466925 0.363025 0.012919 H\n0.987081 0.966925 0.136975 H\n0.363025 0.012919 0.466925 H\n0.966925 0.136975 0.987081 H\n0.487081 0.533075 0.863025 H\n0.136975 0.987081 0.966925 H\n0.533075 0.863025 0.487081 H\n0.012919 0.466925 0.363025 H\n0.636975 0.512919 0.033075 H\n0.033075 0.636975 0.512919 H\n0.512919 0.033075 0.636975 H\n0.057354 0.949081 0.891675 H\n0.108325 0.557354 0.550919 H\n0.449081 0.608325 0.942646 H\n0.557354 0.550919 0.108325 H\n0.608325 0.942646 0.449081 H\n0.949081 0.891675 0.057354 H\n0.942646 0.449081 0.608325 H\n0.891675 0.057354 0.949081 H\n0.550919 0.108325 0.557354 H\n0.442646 0.050919 0.391675 H\n0.391675 0.442646 0.050919 H\n0.050919 0.391675 0.442646 H\n0.236124 0.626440 0.012919 N\n0.987081 0.736124 0.873560 N\n0.126440 0.487081 0.763876 N\n0.736124 0.873560 0.987081 N\n0.487081 0.763876 0.126440 N\n0.626440 0.012919 0.236124 N\n0.763876 0.126440 0.487081 N\n0.012919 0.236124 0.626440 N\n0.873560 0.987081 0.736124 N\n0.263876 0.373560 0.512919 N\n0.512919 0.263876 0.373560 N\n0.373560 0.512919 0.263876 N\n0.389304 0.604643 0.626847 N\n0.373153 0.889304 0.895357 N\n0.104643 0.873153 0.610696 N\n0.889304 0.895357 0.373153 N\n0.873153 0.610696 0.104643 N\n0.604643 0.626847 0.389304 N\n0.610696 0.104643 0.873153 N\n0.626847 0.389304 0.604643 N\n0.895357 0.373153 0.889304 N\n0.110696 0.395357 0.126847 N\n0.126847 0.110696 0.395357 N\n0.395357 0.126847 0.110696 N\n0.709882 0.581571 0.851714 N\n0.148286 0.209882 0.918429 N\n0.081571 0.648286 0.290118 N\n0.209882 0.918429 0.148286 N\n0.648286 0.290118 0.081571 N\n0.581571 0.851714 0.709882 N\n0.290118 0.081571 0.648286 N\n0.851714 0.709882 0.581571 N\n0.918429 0.148286 0.209882 N\n0.790118 0.418429 0.351714 N\n0.351714 0.790118 0.418429 N\n0.418429 0.351714 0.790118 N\n0.872609 0.921110 0.667003 O\n0.332997 0.372609 0.578890 O\n0.421110 0.832997 0.127391 O\n0.372609 0.578890 0.332997 O\n0.832997 0.127391 0.421110 O\n0.921110 0.667003 0.872609 O\n0.127391 0.421110 0.832997 O\n0.667003 0.872609 0.921110 O\n0.578890 0.332997 0.372609 O\n0.627391 0.078890 0.167003 O\n0.167003 0.627391 0.078890 O\n0.078890 0.167003 0.627391 O\n0.220547 0.583191 0.932127 O\n0.067873 0.720547 0.916809 O\n0.083191 0.567873 0.779453 O\n0.720547 0.916809 0.067873 O\n0.567873 0.779453 0.083191 O\n0.583191 0.932127 0.220547 O\n0.779453 0.083191 0.567873 O\n0.932127 0.220547 0.583191 O\n0.916809 0.067873 0.720547 O\n0.279453 0.416809 0.432127 O\n0.432127 0.279453 0.416809 O\n0.416809 0.432127 0.279453 O\n0.831527 0.967394 0.817279 O\n0.182721 0.331527 0.532606 O\n0.467394 0.682721 0.168473 O\n0.331527 0.532606 0.182721 O\n0.682721 0.168473 0.467394 O\n0.967394 0.817279 0.831527 O\n0.168473 0.467394 0.682721 O\n0.817279 0.831527 0.967394 O\n0.532606 0.182721 0.331527 O\n0.668473 0.032606 0.317279 O\n0.317279 0.668473 0.032606 O\n0.032606 0.317279 0.668473 O\n0.340479 0.592520 0.545304 O\n0.454696 0.840479 0.907480 O\n0.092520 0.954696 0.659521 O\n0.840479 0.907480 0.454696 O\n0.954696 0.659521 0.092520 O\n0.592520 0.545304 0.340479 O\n0.659521 0.092520 0.954696 O\n0.545304 0.340479 0.592520 O\n0.907480 0.454696 0.840479 O\n0.159521 0.407480 0.045304 O\n0.045304 0.159521 0.407480 O\n0.407480 0.045304 0.159521 O\n0.050967 0.859779 0.534824 O\n0.465176 0.550967 0.640221 O\n0.359779 0.965176 0.949033 O\n0.550967 0.640221 0.465176 O\n0.965176 0.949033 0.359779 O\n0.859779 0.534824 0.050967 O\n0.949033 0.359779 0.965176 O\n0.534824 0.050967 0.859779 O\n0.640221 0.465176 0.550967 O\n0.449033 0.140221 0.034824 O\n0.034824 0.449033 0.140221 O\n0.140221 0.034824 0.449033 O\n0.360357 0.668146 0.687872 O\n0.312128 0.860357 0.831854 O\n0.168146 0.812128 0.639643 O\n0.860357 0.831854 0.312128 O\n0.812128 0.639643 0.168146 O\n0.668146 0.687872 0.360357 O\n0.639643 0.168146 0.812128 O\n0.687872 0.360357 0.668146 O\n0.831854 0.312128 0.860357 O\n0.139643 0.331854 0.187872 O\n0.187872 0.139643 0.331854 O\n0.331854 0.187872 0.139643 O\n0.704380 0.661580 0.901676 O\n0.098324 0.204380 0.838420 O\n0.161580 0.598324 0.295620 O\n0.204380 0.838420 0.098324 O\n0.598324 0.295620 0.161580 O\n0.661580 0.901676 0.704380 O\n0.295620 0.161580 0.598324 O\n0.901676 0.704380 0.661580 O\n0.838420 0.098324 0.204380 O\n0.795620 0.338420 0.401676 O\n0.401676 0.795620 0.338420 O\n0.338420 0.401676 0.795620 O\n0.745986 0.589050 0.762693 O\n0.237307 0.245986 0.910950 O\n0.089050 0.737307 0.254014 O\n0.245986 0.910950 0.237307 O\n0.737307 0.254014 0.089050 O\n0.589050 0.762693 0.745986 O\n0.254014 0.089050 0.737307 O\n0.762693 0.745986 0.589050 O\n0.910950 0.237307 0.245986 O\n0.754014 0.410950 0.262693 O\n0.262693 0.754014 0.410950 O\n0.410950 0.262693 0.754014 O\n0.500291 0.885178 0.683598 O\n0.316402 0.000291 0.614822 O\n0.385178 0.816402 0.499709 O\n0.000291 0.614822 0.316402 O\n0.816402 0.499709 0.385178 O\n0.885178 0.683598 0.500291 O\n0.499709 0.385178 0.816402 O\n0.683598 0.500291 0.885178 O\n0.614822 0.316402 0.000291 O\n0.999709 0.114822 0.183598 O\n0.183598 0.999709 0.114822 O\n0.114822 0.183598 0.999709 O\n0.104037 0.621174 0.517018 O\n0.482982 0.604037 0.878826 O\n0.121174 0.982982 0.895963 O\n0.604037 0.878826 0.482982 O\n0.982982 0.895963 0.121174 O\n0.621174 0.517018 0.104037 O\n0.895963 0.121174 0.982982 O\n0.517018 0.104037 0.621174 O\n0.878826 0.482982 0.604037 O\n0.395963 0.378826 0.017018 O\n0.017018 0.395963 0.378826 O\n0.378826 0.017018 0.395963 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Li",
"Nd",
"H",
"N",
"O"
],
"chemical_system": "H-Li-N-Nd-O",
"density": 2.4994681005145187,
"density_atomic": 0.081681130456272,
"volume": 2448.545935674458,
"volume_molar": 7.372744140978746,
"formula_full": "Li12 Nd8 H24 N36 O120",
"formula_reduced": "Li3Nd2H6(N3O10)3",
"formula_anonymous": "A2B3C6D9E30",
"energy": -1316.88179387,
"energy_per_atom": -6.584408969349999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1234.44179387,
"band_gap": 3.5123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.162000Z",
"spacegroup": 198
},
{
"id": "mp-667366",
"created_at": "2022-09-04T14:42:52.990442Z",
"structure_string": "P4 Ru20 C64 O60 F12\n1.0\n21.495343 0.000000 0.000000\n0.000000 10.191816 0.000000\n0.000000 0.575195 11.967067\nP Ru C O F\n4 20 64 60 12\ndirect\n0.609895 0.888551 0.245912 P\n0.109895 0.611449 0.254088 P\n0.890105 0.388551 0.745912 P\n0.390105 0.111449 0.754088 P\n0.470661 0.239261 0.670130 Ru\n0.970661 0.260739 0.829870 Ru\n0.159206 0.700155 0.088929 Ru\n0.340794 0.200155 0.588929 Ru\n0.921257 0.260208 0.594307 Ru\n0.127599 0.913296 0.232396 Ru\n0.372401 0.413296 0.732396 Ru\n0.627599 0.586704 0.267604 Ru\n0.421257 0.239792 0.905693 Ru\n0.872401 0.086704 0.767604 Ru\n0.078743 0.739792 0.405693 Ru\n0.294642 0.194527 0.820123 Ru\n0.578743 0.760208 0.094307 Ru\n0.659206 0.799845 0.411071 Ru\n0.794642 0.305473 0.679877 Ru\n0.029339 0.739261 0.170130 Ru\n0.705358 0.805473 0.179877 Ru\n0.529339 0.760739 0.329870 Ru\n0.205358 0.694527 0.320123 Ru\n0.840794 0.299845 0.911071 Ru\n0.749559 0.463062 0.698876 C\n0.504497 0.282890 0.940561 C\n0.277389 0.804179 0.295730 C\n0.364001 0.499751 0.589716 C\n0.575878 0.902445 0.985209 C\n0.978633 0.179830 0.974723 C\n0.594388 0.074642 0.234446 C\n0.864001 0.000249 0.910284 C\n0.521503 0.092785 0.636606 C\n0.094388 0.425358 0.265554 C\n0.614843 0.633169 0.000207 C\n0.314350 0.031899 0.549876 C\n0.021367 0.820170 0.025277 C\n0.478497 0.907215 0.363394 C\n0.060567 0.017155 0.281057 C\n0.722611 0.195821 0.704270 C\n0.995503 0.782890 0.440561 C\n0.041273 0.163965 0.783507 C\n0.885157 0.133169 0.500207 C\n0.939433 0.982845 0.718943 C\n0.811355 0.980567 0.700837 C\n0.283898 0.179519 0.977349 C\n0.250441 0.536938 0.301124 C\n0.261947 0.282297 0.563103 C\n0.004497 0.217110 0.559439 C\n0.478633 0.320170 0.525277 C\n0.311355 0.519433 0.799163 C\n0.777389 0.695821 0.204270 C\n0.685650 0.968101 0.450124 C\n0.541273 0.336035 0.716493 C\n0.866598 0.265779 0.063074 C\n0.633402 0.765779 0.563074 C\n0.978497 0.592785 0.136606 C\n0.075878 0.597555 0.514791 C\n0.405612 0.925358 0.765554 C\n0.738053 0.717703 0.436897 C\n0.439433 0.517155 0.781057 C\n0.188645 0.019433 0.299163 C\n0.249559 0.036938 0.801124 C\n0.133402 0.734221 0.936926 C\n0.185650 0.531899 0.049876 C\n0.635999 0.500249 0.410284 C\n0.688645 0.480567 0.200837 C\n0.560567 0.482845 0.218943 C\n0.783898 0.320481 0.522651 C\n0.924122 0.402445 0.485209 C\n0.458727 0.663965 0.283507 C\n0.814350 0.468101 0.950124 C\n0.905612 0.574642 0.734446 C\n0.366598 0.234221 0.436926 C\n0.135999 0.999751 0.089716 C\n0.424122 0.097555 0.014791 C\n0.385157 0.366831 0.999793 C\n0.238053 0.782297 0.063103 C\n0.521367 0.679830 0.474723 C\n0.750441 0.963062 0.198876 C\n0.021503 0.407215 0.863394 C\n0.495503 0.717110 0.059439 C\n0.222611 0.304179 0.795730 C\n0.761947 0.217703 0.936897 C\n0.958727 0.836035 0.216493 C\n0.216102 0.679519 0.477349 C\n0.716102 0.820481 0.022651 C\n0.114843 0.866831 0.499793 C\n0.923207 0.487267 0.417452 O\n0.134985 0.940613 0.560688 O\n0.554524 0.308240 0.968745 O\n0.861218 0.936412 0.993560 O\n0.945476 0.808240 0.468745 O\n0.277916 0.594528 0.838049 O\n0.177210 0.364081 0.782806 O\n0.796603 0.571094 0.971922 O\n0.446737 0.992825 0.388069 O\n0.445476 0.691760 0.031255 O\n0.634985 0.559387 0.939312 O\n0.296603 0.928906 0.528078 O\n0.777869 0.058599 0.212259 O\n0.989534 0.129035 0.061139 O\n0.277869 0.441401 0.287741 O\n0.122507 0.749243 0.842777 O\n0.377493 0.249243 0.342777 O\n0.877493 0.250757 0.157223 O\n0.322790 0.864081 0.282806 O\n0.053263 0.492825 0.888069 O\n0.722084 0.405472 0.161951 O\n0.914107 0.894067 0.236164 O\n0.423207 0.012733 0.082548 O\n0.054524 0.191760 0.531255 O\n0.489534 0.370965 0.438861 O\n0.978131 0.911655 0.691234 O\n0.076793 0.512733 0.582548 O\n0.785397 0.670102 0.461238 O\n0.774127 0.335339 0.427611 O\n0.138782 0.063588 0.006440 O\n0.203397 0.428906 0.028078 O\n0.225873 0.664661 0.572389 O\n0.576793 0.987267 0.917452 O\n0.274127 0.164661 0.072389 O\n0.585893 0.394067 0.736164 O\n0.677210 0.135919 0.717194 O\n0.365015 0.440613 0.060688 O\n0.010466 0.870965 0.938861 O\n0.222084 0.094528 0.338049 O\n0.510466 0.629035 0.561139 O\n0.865015 0.059387 0.439312 O\n0.722131 0.558599 0.712259 O\n0.777916 0.905472 0.661951 O\n0.725873 0.835339 0.927611 O\n0.822790 0.635919 0.217194 O\n0.214603 0.329898 0.538762 O\n0.222131 0.941401 0.787741 O\n0.703397 0.071094 0.471922 O\n0.622507 0.750757 0.657223 O\n0.714603 0.170102 0.961238 O\n0.638782 0.436412 0.493560 O\n0.021869 0.088345 0.308766 O\n0.285397 0.829898 0.038762 O\n0.521869 0.411655 0.191234 O\n0.553263 0.007175 0.611931 O\n0.085893 0.105933 0.763836 O\n0.946737 0.507175 0.111931 O\n0.361218 0.563588 0.506440 O\n0.478131 0.588345 0.808766 O\n0.414107 0.605933 0.263836 O\n0.956874 0.602818 0.670511 F\n0.543126 0.102818 0.170511 F\n0.456874 0.897182 0.829489 F\n0.857074 0.643057 0.687343 F\n0.357074 0.856943 0.812657 F\n0.043126 0.397182 0.329489 F\n0.642926 0.143057 0.187343 F\n0.583477 0.125089 0.336397 F\n0.416523 0.874911 0.663603 F\n0.083477 0.374911 0.163603 F\n0.142926 0.356943 0.312657 F\n0.916523 0.625089 0.836397 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.598083490542761,
"density_atomic": 0.061029007357691276,
"volume": 2621.704119522038,
"volume_molar": 9.867669524270989,
"formula_full": "P4 Ru20 C64 O60 F12",
"formula_reduced": "PRu5C16(O5F)3",
"formula_anonymous": "AB3C5D15E16",
"energy": -1281.54963816,
"energy_per_atom": -8.009685238500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1234.78563816,
"band_gap": 3.2212,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.108000Z",
"spacegroup": 14
},
{
"id": "mp-1208709",
"created_at": "2022-09-04T14:44:27.532807Z",
"structure_string": "Tb20 B40 O90\n1.0\n2.218111 12.697498 0.000000\n-2.218111 12.697498 0.000000\n0.000000 4.295790 24.588568\nTb B O\n20 40 90\ndirect\n0.658873 0.317518 0.678560 Tb\n0.341127 0.682482 0.321440 Tb\n0.682482 0.341127 0.821440 Tb\n0.317518 0.658873 0.178560 Tb\n0.536299 0.182107 0.792419 Tb\n0.463701 0.817893 0.207581 Tb\n0.817893 0.463701 0.707581 Tb\n0.182107 0.536299 0.292419 Tb\n0.421110 0.009888 0.870665 Tb\n0.578890 0.990112 0.129335 Tb\n0.990112 0.578890 0.629335 Tb\n0.009888 0.421110 0.370665 Tb\n0.735178 0.135605 0.071998 Tb\n0.264822 0.864395 0.928002 Tb\n0.864395 0.264822 0.428002 Tb\n0.135605 0.735178 0.571998 Tb\n0.614419 0.077594 0.961071 Tb\n0.385581 0.922406 0.038929 Tb\n0.922406 0.385581 0.538929 Tb\n0.077594 0.614419 0.461071 Tb\n0.784583 0.155857 0.934533 B\n0.215417 0.844143 0.065467 B\n0.844143 0.215417 0.565467 B\n0.155857 0.784583 0.434533 B\n0.273083 0.925062 0.807748 B\n0.726917 0.074938 0.192252 B\n0.074938 0.726917 0.692252 B\n0.925062 0.273083 0.307748 B\n0.546996 0.161821 0.662817 B\n0.453004 0.838179 0.337183 B\n0.838179 0.453004 0.837183 B\n0.161821 0.546996 0.162817 B\n0.353152 0.037587 0.633683 B\n0.646848 0.962413 0.366317 B\n0.962413 0.646848 0.866317 B\n0.037587 0.353152 0.133683 B\n0.373769 0.771600 0.530257 B\n0.626231 0.228400 0.469743 B\n0.228400 0.626231 0.969743 B\n0.771600 0.373769 0.030257 B\n0.421145 0.081374 0.718215 B\n0.578855 0.918626 0.281785 B\n0.918626 0.578855 0.781785 B\n0.081374 0.421145 0.218215 B\n0.481035 0.034811 0.538867 B\n0.518965 0.965189 0.461133 B\n0.965189 0.518965 0.961133 B\n0.034811 0.481035 0.038867 B\n0.230331 0.873993 0.724702 B\n0.769670 0.126007 0.275298 B\n0.126007 0.769669 0.775298 B\n0.873993 0.230330 0.224702 B\n0.222977 0.960200 0.623466 B\n0.777023 0.039800 0.376534 B\n0.039800 0.777023 0.876534 B\n0.960200 0.222977 0.123466 B\n0.575175 0.130496 0.558762 B\n0.424825 0.869504 0.441238 B\n0.869504 0.424825 0.941238 B\n0.130496 0.575175 0.058762 B\n0.748384 0.038677 0.515822 O\n0.251616 0.961323 0.484178 O\n0.961323 0.251616 0.984178 O\n0.038677 0.748384 0.015822 O\n0.688227 0.769921 0.743253 O\n0.311773 0.230079 0.256747 O\n0.230079 0.311773 0.756747 O\n0.769921 0.688227 0.243253 O\n0.805536 0.091052 0.773923 O\n0.194464 0.908948 0.226077 O\n0.908948 0.194464 0.726077 O\n0.091052 0.805536 0.273923 O\n0.700445 0.040840 0.609020 O\n0.299555 0.959160 0.390980 O\n0.959160 0.299555 0.890980 O\n0.040840 0.700445 0.109020 O\n0.666825 0.289633 0.585640 O\n0.333175 0.710367 0.414360 O\n0.710367 0.333175 0.914360 O\n0.289633 0.666825 0.085640 O\n0.321093 0.678907 0.750000 O\n0.678907 0.321093 0.250000 O\n0.146556 0.138489 0.636120 O\n0.853444 0.861511 0.363880 O\n0.861511 0.853444 0.863880 O\n0.138489 0.146556 0.136120 O\n0.495762 0.777526 0.835544 O\n0.504238 0.222474 0.164456 O\n0.222474 0.504238 0.664456 O\n0.777526 0.495762 0.335544 O\n0.222638 0.869918 0.840479 O\n0.777362 0.130082 0.159521 O\n0.130082 0.777362 0.659521 O\n0.869918 0.222638 0.340479 O\n0.230656 0.194264 0.686578 O\n0.769344 0.805736 0.313422 O\n0.805736 0.769344 0.813422 O\n0.194264 0.230656 0.186578 O\n0.555812 0.749211 0.944454 O\n0.444188 0.250789 0.055546 O\n0.250789 0.444188 0.555546 O\n0.749211 0.555812 0.444454 O\n0.250805 0.206905 0.581533 O\n0.749195 0.793095 0.418467 O\n0.793095 0.749195 0.918467 O\n0.206905 0.250805 0.081533 O\n0.661392 0.784628 0.514049 O\n0.338608 0.215372 0.485951 O\n0.215372 0.338608 0.985951 O\n0.784628 0.661392 0.014049 O\n0.146231 0.903008 0.543318 O\n0.853769 0.096992 0.456682 O\n0.096992 0.853769 0.956682 O\n0.903008 0.146231 0.043318 O\n0.669712 0.725022 0.633826 O\n0.330288 0.274978 0.366174 O\n0.274978 0.330288 0.866174 O\n0.725022 0.669712 0.133826 O\n0.687424 0.914633 0.555529 O\n0.312576 0.085367 0.444471 O\n0.085367 0.312576 0.944471 O\n0.914633 0.687424 0.055529 O\n0.794037 0.082327 0.889093 O\n0.205963 0.917673 0.110907 O\n0.917673 0.205963 0.610907 O\n0.082327 0.794037 0.389093 O\n0.388059 0.804953 0.753102 O\n0.611941 0.195047 0.246898 O\n0.195047 0.611941 0.746898 O\n0.804953 0.388059 0.253102 O\n0.407913 0.808698 0.572560 O\n0.592087 0.191302 0.427440 O\n0.191302 0.592087 0.927440 O\n0.808698 0.407913 0.072560 O\n0.732638 0.029373 0.701200 O\n0.267362 0.970627 0.298800 O\n0.970627 0.267362 0.798800 O\n0.029373 0.732638 0.201200 O\n0.536066 0.054968 0.672282 O\n0.463934 0.945032 0.327718 O\n0.945032 0.463934 0.827718 O\n0.054968 0.536066 0.172282 O\n0.559136 0.315422 0.979193 O\n0.440864 0.684578 0.020807 O\n0.684578 0.440864 0.520807 O\n0.315422 0.559136 0.479193 O\n0.379707 0.750340 0.668734 O\n0.620293 0.249660 0.331266 O\n0.249660 0.620293 0.831266 O\n0.750340 0.379707 0.168734 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Tb",
"B",
"O"
],
"chemical_system": "B-O-Tb",
"density": 6.05553619944877,
"density_atomic": 0.10829953648679029,
"volume": 1385.047479111751,
"volume_molar": 5.560633918996083,
"formula_full": "Tb20 B40 O90",
"formula_reduced": "Tb2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1296.67780317,
"energy_per_atom": -8.6445186878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1234.84780317,
"band_gap": 5.5761,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0557193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.518000Z",
"spacegroup": 15
}
]
}