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=total_magnetization&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=4",
"results": [
{
"id": "mp-555521",
"created_at": "2022-09-04T14:42:58.378856Z",
"structure_string": "Si32 O64\n1.0\n-5.196360 5.196360 17.398652\n5.196360 -5.196360 17.398652\n5.196360 5.196360 -17.398652\nSi O\n32 64\ndirect\n0.687316 0.840542 0.846774 Si\n0.993768 0.840542 0.153226 Si\n0.156648 0.125000 0.531648 Si\n0.156648 0.625000 0.031648 Si\n0.590542 0.243768 0.653226 Si\n0.042391 0.756732 0.285659 Si\n0.243268 0.957609 0.714341 Si\n0.221630 0.570369 0.651260 Si\n0.278927 0.493268 0.785659 Si\n0.506732 0.721073 0.214341 Si\n0.875000 0.843352 0.468352 Si\n0.919109 0.570369 0.348740 Si\n0.429631 0.080891 0.651260 Si\n0.506732 0.292391 0.785659 Si\n0.062684 0.409458 0.653226 Si\n0.159458 0.006232 0.846774 Si\n0.593352 0.125000 0.968352 Si\n0.830891 0.679631 0.151260 Si\n0.590542 0.937316 0.346774 Si\n0.320369 0.471630 0.151260 Si\n0.159458 0.312684 0.153226 Si\n0.707609 0.493268 0.214341 Si\n0.429631 0.778370 0.348740 Si\n0.756232 0.409458 0.346774 Si\n0.471073 0.756732 0.714341 Si\n0.243268 0.528927 0.285659 Si\n0.528370 0.679631 0.848740 Si\n0.375000 0.406648 0.531648 Si\n0.375000 0.843352 0.968352 Si\n0.593352 0.625000 0.468352 Si\n0.875000 0.406648 0.031648 Si\n0.320369 0.169109 0.848740 Si\n0.442824 0.533909 0.652332 O\n0.674052 0.992590 0.936383 O\n0.283909 0.692824 0.152332 O\n0.121919 0.621919 0.243839 O\n0.307176 0.716091 0.847668 O\n0.075948 0.257410 0.563617 O\n0.540492 0.692824 0.408915 O\n0.418264 0.918264 0.500000 O\n0.628081 0.371919 0.000000 O\n0.028492 0.799827 0.228664 O\n0.832599 0.832599 0.000000 O\n0.571163 0.799827 0.771336 O\n0.200173 0.428837 0.228664 O\n0.273911 0.106861 0.832951 O\n0.190960 0.523911 0.667049 O\n0.628081 0.628081 0.256161 O\n0.442824 0.790492 0.908915 O\n0.917401 0.417401 0.500000 O\n0.178837 0.450173 0.728664 O\n0.209508 0.118423 0.652332 O\n0.307176 0.459509 0.591085 O\n0.200173 0.971508 0.771336 O\n0.121919 0.878081 0.500000 O\n0.881577 0.533909 0.091085 O\n0.487669 0.306207 0.563617 O\n0.868423 0.716091 0.408915 O\n0.262331 0.325948 0.318538 O\n0.167401 0.167401 0.000000 O\n0.378081 0.878081 0.756161 O\n0.856861 0.523911 0.332951 O\n0.693793 0.257410 0.181462 O\n0.549827 0.278492 0.728664 O\n0.549827 0.821163 0.271336 O\n0.075948 0.512331 0.818538 O\n0.893139 0.726089 0.167049 O\n0.582599 0.082599 0.500000 O\n0.868423 0.459509 0.152332 O\n0.331736 0.331736 0.000000 O\n0.007410 0.943793 0.681462 O\n0.487669 0.924052 0.181462 O\n0.273911 0.440960 0.167049 O\n0.056207 0.737669 0.063617 O\n0.693793 0.512331 0.436383 O\n0.262331 0.943793 0.936383 O\n0.056207 0.992590 0.318538 O\n0.371919 0.371919 0.743839 O\n0.209508 0.557176 0.091085 O\n0.742590 0.306207 0.818538 O\n0.674052 0.737669 0.681462 O\n0.742590 0.924052 0.436383 O\n0.371919 0.628081 0.000000 O\n0.466091 0.118423 0.908915 O\n0.476089 0.143139 0.667049 O\n0.721508 0.450173 0.271336 O\n0.559040 0.726089 0.832951 O\n0.081736 0.581736 0.500000 O\n0.283909 0.131577 0.591085 O\n0.007410 0.325948 0.063617 O\n0.378081 0.621919 0.500000 O\n0.476089 0.809040 0.332951 O\n0.540492 0.131577 0.847668 O\n0.466091 0.557176 0.347668 O\n0.881577 0.790492 0.347668 O\n0.668264 0.668264 0.000000 O\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.698971237515634,
"density_atomic": 0.05108544466547655,
"volume": 1879.2045489402703,
"volume_molar": 11.788369073490227,
"formula_full": "Si32 O64",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -802.98183236,
"energy_per_atom": -8.364394087083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -759.01383236,
"band_gap": 5.5805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.956000Z",
"spacegroup": 141
},
{
"id": "mp-554006",
"created_at": "2022-09-04T14:43:00.115090Z",
"structure_string": "Sr12 Ca12 Si12 O48\n1.0\n5.659595 0.000000 0.000000\n0.000000 9.470456 0.000000\n0.000000 0.000000 21.079638\nSr Ca Si O\n12 12 12 48\ndirect\n0.737569 0.421419 0.389850 Sr\n0.213159 0.575089 0.943644 Sr\n0.737569 0.078581 0.889850 Sr\n0.237569 0.578581 0.610150 Sr\n0.253172 0.924651 0.777904 Sr\n0.253172 0.575349 0.277904 Sr\n0.713159 0.075089 0.556356 Sr\n0.713159 0.424911 0.056356 Sr\n0.753172 0.424651 0.722096 Sr\n0.753172 0.075349 0.222096 Sr\n0.213159 0.924911 0.443644 Sr\n0.237569 0.921419 0.110150 Sr\n0.753174 0.795505 0.335153 Ca\n0.253174 0.295505 0.164847 Ca\n0.747272 0.702448 0.168429 Ca\n0.710382 0.799256 0.002782 Ca\n0.247272 0.202448 0.331571 Ca\n0.747272 0.797552 0.668429 Ca\n0.253174 0.204495 0.664847 Ca\n0.753174 0.704495 0.835153 Ca\n0.247272 0.297552 0.831571 Ca\n0.710382 0.700744 0.502782 Ca\n0.210382 0.299256 0.497218 Ca\n0.210382 0.200744 0.997218 Ca\n0.742077 0.413816 0.573535 Si\n0.244795 0.915850 0.258462 Si\n0.213292 0.584166 0.093690 Si\n0.242077 0.586184 0.426465 Si\n0.242077 0.913816 0.926465 Si\n0.744795 0.084150 0.741538 Si\n0.213292 0.915834 0.593690 Si\n0.713292 0.415834 0.906310 Si\n0.713292 0.084166 0.406310 Si\n0.244795 0.584150 0.758462 Si\n0.744795 0.415850 0.241538 Si\n0.742077 0.086184 0.073535 Si\n0.974660 0.167865 0.104334 O\n0.210819 0.436761 0.050814 O\n0.794083 0.934276 0.780466 O\n0.971591 0.308672 0.252583 O\n0.677655 0.050883 0.667936 O\n0.177655 0.949117 0.332064 O\n0.506367 0.342816 0.273246 O\n0.474660 0.667865 0.395666 O\n0.210819 0.063239 0.550814 O\n0.006367 0.657184 0.726754 O\n0.813291 0.449001 0.500284 O\n0.313291 0.949001 0.999716 O\n0.177655 0.550883 0.832064 O\n0.710819 0.936761 0.449186 O\n0.506179 0.186563 0.082713 O\n0.489264 0.184736 0.428844 O\n0.006179 0.813437 0.917287 O\n0.700921 0.563271 0.612888 O\n0.176863 0.956261 0.667901 O\n0.313291 0.550999 0.499716 O\n0.006179 0.686563 0.417287 O\n0.489264 0.315264 0.928844 O\n0.461415 0.669659 0.078783 O\n0.471591 0.691328 0.747417 O\n0.294083 0.065724 0.219534 O\n0.200921 0.436729 0.387112 O\n0.961415 0.330341 0.921217 O\n0.974660 0.332135 0.604334 O\n0.710819 0.563239 0.949186 O\n0.813291 0.050999 0.000284 O\n0.971591 0.191328 0.752583 O\n0.474660 0.832135 0.895666 O\n0.989264 0.815264 0.571156 O\n0.989264 0.684736 0.071156 O\n0.461415 0.830341 0.578783 O\n0.700921 0.936729 0.112888 O\n0.471591 0.808672 0.247417 O\n0.677655 0.449117 0.167936 O\n0.794083 0.565724 0.280466 O\n0.506179 0.313437 0.582713 O\n0.676863 0.456261 0.832099 O\n0.676863 0.043739 0.332099 O\n0.006367 0.842816 0.226754 O\n0.176863 0.543739 0.167901 O\n0.961415 0.169659 0.421217 O\n0.294083 0.434276 0.719534 O\n0.506367 0.157184 0.773246 O\n0.200921 0.063271 0.887112 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Sr",
"density": 3.8761564055926003,
"density_atomic": 0.07434639121937571,
"volume": 1129.8463667475016,
"volume_molar": 8.100111735390522,
"formula_full": "Sr12 Ca12 Si12 O48",
"formula_reduced": "SrCaSiO4",
"formula_anonymous": "ABCD4",
"energy": -635.15640073,
"energy_per_atom": -7.5613857229761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.18040073,
"band_gap": 4.5749,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.373000Z",
"spacegroup": 33
},
{
"id": "mp-758172",
"created_at": "2022-09-04T14:43:00.388787Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n1.490367 0.876733 4.833130\n10.303246 -0.832984 -4.802601\n0.018995 5.157121 0.012236\nLi Ni O F\n8 6 4 12\ndirect\n0.016059 0.001320 0.019918 Li\n0.516056 0.501304 0.019939 Li\n0.108953 0.123684 0.480055 Li\n0.608953 0.623700 0.480039 Li\n0.257550 0.244313 0.987506 Li\n0.757516 0.744358 0.987498 Li\n0.367504 0.380636 0.512467 Li\n0.867469 0.880684 0.512469 Li\n0.062577 0.562578 0.749972 Ni\n0.179565 0.681928 0.248828 Ni\n0.945400 0.443027 0.251161 Ni\n0.562591 0.062585 0.750004 Ni\n0.679808 0.182067 0.249001 Ni\n0.445160 0.942876 0.251006 Ni\n0.361553 0.091523 0.110014 O\n0.861510 0.591493 0.109967 O\n0.763449 0.033446 0.389965 O\n0.263495 0.533478 0.389996 O\n0.910370 0.150593 0.880696 F\n0.410293 0.650589 0.880704 F\n0.714682 0.474414 0.619282 F\n0.214602 0.974433 0.619304 F\n0.441130 0.216384 0.614792 F\n0.941171 0.716353 0.614775 F\n0.183773 0.408634 0.885376 F\n0.683807 0.908623 0.885333 F\n0.593854 0.344547 0.154712 F\n0.093799 0.844517 0.154723 F\n0.031209 0.280484 0.345255 F\n0.531142 0.780429 0.345245 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.9572696377814,
"density_atomic": 0.10218249665823824,
"volume": 293.5923566277563,
"volume_molar": 5.893514992241558,
"formula_full": "Li8 Ni6 O4 F12",
"formula_reduced": "Li4Ni3(OF3)2",
"formula_anonymous": "A2B3C4D6",
"energy": -164.6568374,
"energy_per_atom": -5.4885612466666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.1188374,
"band_gap": 3.1996999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.410000Z",
"spacegroup": 2
},
{
"id": "mp-754419",
"created_at": "2022-09-04T14:43:00.565750Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.280583 0.176122 0.000010\n-2.501415 4.653858 -0.000013\n0.000021 -0.000017 10.334087\nLi Mn Sn O\n4 4 2 12\ndirect\n0.109708 0.609703 0.750000 Li\n0.390296 0.890293 0.250003 Li\n0.609712 0.109705 0.750000 Li\n0.890297 0.390297 0.249997 Li\n0.337000 0.663013 0.000002 Mn\n0.836993 0.163007 0.499988 Mn\n0.162993 0.836986 0.500002 Mn\n0.662994 0.336991 0.000008 Mn\n0.999993 0.999998 0.000000 Sn\n0.500006 0.500000 0.499999 Sn\n0.160396 0.160401 0.591629 O\n0.339597 0.339603 0.091618 O\n0.660399 0.660398 0.908372 O\n0.839601 0.839594 0.408383 O\n0.052769 0.693343 0.112049 O\n0.947232 0.306656 0.887937 O\n0.193344 0.552767 0.387948 O\n0.447232 0.806659 0.612066 O\n0.306663 0.947236 0.887939 O\n0.552769 0.193346 0.387949 O\n0.806663 0.447237 0.612060 O\n0.693343 0.052765 0.112054 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.348190006104213,
"density_atomic": 0.0851018477735651,
"volume": 258.51377585286446,
"volume_molar": 7.076392484477449,
"formula_full": "Li4 Mn4 Sn2 O12",
"formula_reduced": "Li2Mn2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -157.77375866,
"energy_per_atom": -7.171534484545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.85775866,
"band_gap": 1.0102000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.706000Z",
"spacegroup": 64
},
{
"id": "mp-14128",
"created_at": "2022-09-04T14:42:59.446932Z",
"structure_string": "K4 Hf2 F12\n1.0\n5.835963 3.323471 0.000000\n-5.835963 3.323471 0.000000\n0.000000 0.013575 6.965729\nK Hf F\n4 2 12\ndirect\n0.673728 0.358759 0.997454 K\n0.641241 0.326272 0.502546 K\n0.358759 0.673728 0.497454 K\n0.326272 0.641241 0.002546 K\n0.951997 0.048003 0.750000 Hf\n0.048003 0.951997 0.250000 Hf\n0.068242 0.873787 0.955602 F\n0.126213 0.931758 0.544398 F\n0.931758 0.126213 0.044398 F\n0.873787 0.068242 0.455602 F\n0.379826 0.997311 0.228185 F\n0.002689 0.620174 0.271815 F\n0.300230 0.274358 0.778272 F\n0.725642 0.699770 0.721728 F\n0.699770 0.725642 0.221728 F\n0.274358 0.300230 0.278272 F\n0.997311 0.379826 0.728185 F\n0.620174 0.002689 0.771815 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Hf",
"F"
],
"chemical_system": "F-Hf-K",
"density": 4.5558955817174,
"density_atomic": 0.06661492016606,
"volume": 270.20973612411416,
"volume_molar": 9.040228142565956,
"formula_full": "K4 Hf2 F12",
"formula_reduced": "K2HfF6",
"formula_anonymous": "AB2C6",
"energy": -114.49639671,
"energy_per_atom": -6.360910928333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.95239671,
"band_gap": 6.4694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.238000Z",
"spacegroup": 15
},
{
"id": "mp-1202872",
"created_at": "2022-09-04T14:42:59.016314Z",
"structure_string": "K8 B8 C8 N8 F24\n1.0\n6.616992 0.000000 0.000000\n0.000000 10.275161 0.000000\n0.000000 0.000000 13.672033\nK B C N F\n8 8 8 8 24\ndirect\n0.002496 0.619990 0.124551 K\n0.497504 0.119990 0.375449 K\n0.497504 0.380010 0.624551 K\n0.002496 0.880010 0.875449 K\n0.997504 0.380010 0.875449 K\n0.502496 0.880010 0.624551 K\n0.502496 0.619990 0.375449 K\n0.997504 0.119990 0.124551 K\n0.628104 0.369983 0.150585 B\n0.871896 0.869983 0.349415 B\n0.871896 0.630017 0.650585 B\n0.628104 0.130017 0.849415 B\n0.371896 0.630017 0.849415 B\n0.128104 0.130017 0.650585 B\n0.128104 0.369983 0.349415 B\n0.371896 0.869983 0.150585 B\n0.584498 0.883086 0.093590 C\n0.915502 0.383086 0.406410 C\n0.915502 0.116914 0.593590 C\n0.584498 0.616914 0.906410 C\n0.415502 0.116914 0.906410 C\n0.084498 0.616914 0.593590 C\n0.084498 0.883086 0.406410 C\n0.415502 0.383086 0.093590 C\n0.738713 0.893818 0.052986 N\n0.761287 0.393818 0.447014 N\n0.761287 0.106182 0.552986 N\n0.738713 0.606182 0.947014 N\n0.261287 0.106182 0.947014 N\n0.238713 0.606182 0.552986 N\n0.238713 0.893818 0.447014 N\n0.261287 0.393818 0.052986 N\n0.874376 0.757765 0.289026 F\n0.625624 0.257765 0.210974 F\n0.625624 0.242235 0.789026 F\n0.874376 0.742235 0.710974 F\n0.125624 0.242235 0.710974 F\n0.374376 0.742235 0.789026 F\n0.374376 0.757765 0.210974 F\n0.125624 0.257765 0.289026 F\n0.659456 0.483663 0.207744 F\n0.840544 0.983663 0.292256 F\n0.840544 0.516337 0.707744 F\n0.659456 0.016337 0.792256 F\n0.340544 0.516337 0.792256 F\n0.159456 0.016337 0.707744 F\n0.159456 0.483663 0.292256 F\n0.340544 0.983663 0.207744 F\n0.789384 0.357629 0.082444 F\n0.710616 0.857629 0.417556 F\n0.710616 0.642371 0.582444 F\n0.789384 0.142371 0.917556 F\n0.210616 0.642371 0.917556 F\n0.289384 0.142371 0.582444 F\n0.289384 0.357629 0.417556 F\n0.210616 0.857629 0.082444 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"B",
"C",
"N",
"F"
],
"chemical_system": "B-C-F-K-N",
"density": 1.8995613009647891,
"density_atomic": 0.06024287419978756,
"volume": 929.570521723173,
"volume_molar": 9.996436657434973,
"formula_full": "K8 B8 C8 N8 F24",
"formula_reduced": "KBCNF3",
"formula_anonymous": "ABCDE3",
"energy": -368.91916827,
"energy_per_atom": -6.587842290535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.94316827,
"band_gap": 6.719200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.868000Z",
"spacegroup": 60
},
{
"id": "mp-685315",
"created_at": "2022-09-04T14:44:50.055696Z",
"structure_string": "Ca8 As24 F120\n1.0\n10.317449 0.000300 -0.000012\n0.000301 10.684390 0.001783\n-0.000031 0.003671 22.111279\nCa As F\n8 24 120\ndirect\n0.249840 0.387518 0.434194 Ca\n0.249904 0.379846 0.934609 Ca\n0.249861 0.877965 0.311749 Ca\n0.250061 0.880440 0.814683 Ca\n0.749911 0.619266 0.064350 Ca\n0.749889 0.623237 0.564499 Ca\n0.750088 0.120234 0.185241 Ca\n0.749915 0.118985 0.683717 Ca\n0.006629 0.316613 0.578724 As\n0.006632 0.316732 0.079090 As\n0.005965 0.816468 0.170603 As\n0.007283 0.816322 0.671152 As\n0.249754 0.996982 0.504637 As\n0.269540 0.001688 0.998313 As\n0.269822 0.501429 0.250983 As\n0.269653 0.501970 0.751421 As\n0.492883 0.316122 0.079071 As\n0.493299 0.316366 0.578443 As\n0.493552 0.815928 0.170669 As\n0.492280 0.816016 0.670909 As\n0.505354 0.183083 0.329448 As\n0.506714 0.183302 0.829005 As\n0.506837 0.684995 0.420542 As\n0.506305 0.683413 0.920816 As\n0.749950 0.995538 0.504133 As\n0.769738 0.998146 0.001371 As\n0.769847 0.498289 0.248481 As\n0.769569 0.498114 0.748182 As\n0.994249 0.183402 0.329644 As\n0.993088 0.685288 0.420783 As\n0.992763 0.183839 0.828960 As\n0.993202 0.684024 0.920841 As\n0.087469 0.251086 0.272401 F\n0.087665 0.753181 0.478151 F\n0.085987 0.252002 0.771660 F\n0.085809 0.751969 0.978371 F\n0.097442 0.390987 0.634310 F\n0.095635 0.391784 0.135126 F\n0.095542 0.891690 0.114823 F\n0.098297 0.891699 0.614876 F\n0.100100 0.048176 0.326065 F\n0.098249 0.550669 0.424986 F\n0.097161 0.548975 0.925293 F\n0.097041 0.048896 0.824797 F\n0.101420 0.247589 0.386865 F\n0.101355 0.750781 0.364555 F\n0.098936 0.748687 0.864228 F\n0.098752 0.248471 0.885783 F\n0.103710 0.181785 0.583192 F\n0.101839 0.182292 0.084256 F\n0.101866 0.682432 0.165846 F\n0.103422 0.682566 0.665985 F\n0.110923 0.383649 0.521345 F\n0.108718 0.385075 0.022134 F\n0.108344 0.885480 0.227669 F\n0.109929 0.884981 0.727948 F\n0.250205 0.153068 0.481171 F\n0.249889 0.946617 0.429408 F\n0.242452 0.161804 0.977580 F\n0.240794 0.950381 0.921950 F\n0.240466 0.450513 0.327608 F\n0.242218 0.661359 0.272110 F\n0.240630 0.450398 0.827949 F\n0.242408 0.661730 0.772570 F\n0.390476 0.384118 0.022200 F\n0.388548 0.383753 0.521542 F\n0.390819 0.884463 0.227659 F\n0.389907 0.883958 0.728063 F\n0.394429 0.183842 0.085484 F\n0.395598 0.182161 0.583197 F\n0.394409 0.683976 0.164690 F\n0.393782 0.683541 0.664785 F\n0.399619 0.248299 0.885695 F\n0.397516 0.248205 0.386275 F\n0.398103 0.749887 0.364053 F\n0.399456 0.748357 0.864337 F\n0.400473 0.047169 0.326590 F\n0.402833 0.047617 0.825941 F\n0.401095 0.550281 0.424443 F\n0.402792 0.547598 0.924216 F\n0.405494 0.393336 0.135334 F\n0.403369 0.391242 0.634593 F\n0.405602 0.893276 0.114670 F\n0.401995 0.892996 0.614991 F\n0.410243 0.247662 0.271705 F\n0.411409 0.248203 0.771348 F\n0.411939 0.752827 0.477787 F\n0.411587 0.748112 0.978704 F\n0.437601 0.511009 0.261398 F\n0.437605 0.511093 0.761540 F\n0.437649 0.011123 0.988527 F\n0.564106 0.990479 0.509537 F\n0.585929 0.248065 0.021724 F\n0.587057 0.253064 0.520723 F\n0.585723 0.748033 0.228304 F\n0.585065 0.747954 0.728330 F\n0.593554 0.107748 0.385284 F\n0.595590 0.108198 0.885135 F\n0.593306 0.606784 0.364426 F\n0.595648 0.608190 0.864957 F\n0.597066 0.451041 0.074866 F\n0.595101 0.453085 0.575221 F\n0.597274 0.950958 0.175157 F\n0.595198 0.951004 0.675249 F\n0.598835 0.251410 0.135881 F\n0.597416 0.251477 0.635457 F\n0.599037 0.751194 0.114092 F\n0.597295 0.751909 0.614228 F\n0.600517 0.317697 0.334417 F\n0.601814 0.317759 0.834207 F\n0.603984 0.816580 0.413508 F\n0.601846 0.817643 0.915877 F\n0.607344 0.114711 0.272284 F\n0.608689 0.115002 0.772093 F\n0.606530 0.615485 0.477689 F\n0.608634 0.614862 0.977963 F\n0.749986 0.050610 0.582297 F\n0.740645 0.049700 0.077921 F\n0.742457 0.338195 0.227679 F\n0.740738 0.549758 0.172043 F\n0.742442 0.838182 0.022506 F\n0.742415 0.338033 0.727258 F\n0.750090 0.829915 0.523496 F\n0.740911 0.549819 0.671792 F\n0.892832 0.615378 0.477509 F\n0.892483 0.115722 0.272130 F\n0.890466 0.115961 0.772123 F\n0.890591 0.615859 0.977912 F\n0.896523 0.316541 0.335667 F\n0.895253 0.816202 0.413559 F\n0.894409 0.316164 0.835407 F\n0.894396 0.816136 0.914680 F\n0.899551 0.251679 0.135750 F\n0.902064 0.252310 0.635925 F\n0.899323 0.751429 0.114163 F\n0.901591 0.751326 0.614867 F\n0.902854 0.452418 0.075925 F\n0.904275 0.453465 0.575743 F\n0.902614 0.952261 0.174005 F\n0.905391 0.952043 0.674702 F\n0.906687 0.106448 0.385205 F\n0.907526 0.606622 0.364137 F\n0.905491 0.106612 0.885285 F\n0.905533 0.606675 0.864764 F\n0.911490 0.251922 0.021387 F\n0.912544 0.253422 0.521076 F\n0.911680 0.751871 0.228622 F\n0.912757 0.751433 0.729028 F\n0.936001 0.990430 0.509487 F\n0.937688 0.988861 0.011594 F\n0.937842 0.488864 0.238337 F\n0.937701 0.488765 0.738372 F\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ca",
"As",
"F"
],
"chemical_system": "As-Ca-F",
"density": 2.9965587226748016,
"density_atomic": 0.06236022490193054,
"volume": 2437.4511195083005,
"volume_molar": 9.657022195591162,
"formula_full": "Ca8 As24 F120",
"formula_reduced": "CaAs3F15",
"formula_anonymous": "AB3C15",
"energy": -772.9825928099999,
"energy_per_atom": -5.085411794802631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.54259281,
"band_gap": 0.9261,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.615000Z",
"spacegroup": 1
},
{
"id": "mp-1196017",
"created_at": "2022-09-04T14:42:59.622362Z",
"structure_string": "H80 C16 N48\n1.0\n8.504077 0.000000 0.000000\n0.000000 9.208205 0.000000\n0.000000 0.000000 16.852790\nH C N\n80 16 48\ndirect\n0.646580 0.603224 0.140274 H\n0.146580 0.896776 0.859726 H\n0.353420 0.103224 0.359726 H\n0.853420 0.396776 0.640274 H\n0.353420 0.396776 0.859726 H\n0.853420 0.103224 0.140274 H\n0.646580 0.896776 0.640274 H\n0.146580 0.603224 0.359726 H\n0.384345 0.695825 0.137718 H\n0.884345 0.804175 0.862282 H\n0.615655 0.195825 0.362282 H\n0.115655 0.304175 0.637718 H\n0.615655 0.304175 0.862282 H\n0.115655 0.195825 0.137718 H\n0.384345 0.804175 0.637718 H\n0.884345 0.695825 0.362282 H\n0.259764 0.620936 0.206013 H\n0.759764 0.879064 0.793987 H\n0.740236 0.120936 0.293987 H\n0.240236 0.379064 0.706013 H\n0.740236 0.379064 0.793987 H\n0.240236 0.120936 0.206013 H\n0.259764 0.879064 0.706013 H\n0.759764 0.620936 0.293987 H\n0.309736 0.427945 0.274974 H\n0.809736 0.072055 0.725026 H\n0.690264 0.927945 0.225026 H\n0.190264 0.572055 0.774974 H\n0.690264 0.572055 0.725026 H\n0.190264 0.927945 0.274974 H\n0.309736 0.072055 0.774974 H\n0.809736 0.427945 0.225026 H\n0.488510 0.333830 0.266368 H\n0.988510 0.166170 0.733632 H\n0.511490 0.833830 0.233632 H\n0.011490 0.666170 0.766368 H\n0.511490 0.666170 0.733632 H\n0.011490 0.833830 0.266368 H\n0.488510 0.166170 0.766368 H\n0.988510 0.333830 0.233632 H\n0.478916 0.283861 0.615263 H\n0.978916 0.216139 0.384737 H\n0.521084 0.783861 0.884737 H\n0.021084 0.716139 0.115263 H\n0.521084 0.716139 0.384737 H\n0.021084 0.783861 0.615263 H\n0.478916 0.216139 0.115263 H\n0.978916 0.283861 0.884737 H\n0.699013 0.141767 0.599591 H\n0.199013 0.358233 0.400409 H\n0.300987 0.641767 0.900409 H\n0.800987 0.858233 0.099591 H\n0.300987 0.858233 0.400409 H\n0.800987 0.641767 0.599591 H\n0.699013 0.358233 0.099591 H\n0.199013 0.141767 0.900409 H\n0.824443 0.184966 0.519717 H\n0.324443 0.315034 0.480283 H\n0.175557 0.684966 0.980283 H\n0.675557 0.815034 0.019717 H\n0.175557 0.815034 0.480283 H\n0.675557 0.684966 0.519717 H\n0.824443 0.315034 0.019717 H\n0.324443 0.184966 0.980283 H\n0.771677 0.368795 0.440204 H\n0.271677 0.131205 0.559796 H\n0.228323 0.868795 0.059796 H\n0.728323 0.631205 0.940204 H\n0.228323 0.631205 0.559796 H\n0.728323 0.868795 0.440204 H\n0.771677 0.131205 0.940204 H\n0.271677 0.368795 0.059796 H\n0.601650 0.468730 0.444124 H\n0.101650 0.031270 0.555876 H\n0.398350 0.968730 0.055876 H\n0.898350 0.531270 0.944124 H\n0.398350 0.531270 0.555876 H\n0.898350 0.968730 0.444124 H\n0.601650 0.031270 0.944124 H\n0.101650 0.468730 0.055876 H\n0.474080 0.519117 0.199930 C\n0.974080 0.980883 0.800070 C\n0.525920 0.019117 0.300070 C\n0.025920 0.480883 0.699930 C\n0.525920 0.480883 0.800070 C\n0.025920 0.019117 0.199930 C\n0.474080 0.980883 0.699930 C\n0.974080 0.519117 0.300070 C\n0.622916 0.306987 0.527819 C\n0.122916 0.193013 0.472181 C\n0.377084 0.806987 0.972181 C\n0.877084 0.693013 0.027819 C\n0.377084 0.693013 0.472181 C\n0.877084 0.806987 0.527819 C\n0.622916 0.193013 0.027819 C\n0.122916 0.306987 0.972181 C\n0.618629 0.512748 0.172964 N\n0.118629 0.987252 0.827036 N\n0.381371 0.012748 0.327036 N\n0.881371 0.487252 0.672964 N\n0.381371 0.487252 0.827036 N\n0.881371 0.012748 0.172964 N\n0.618629 0.987252 0.672964 N\n0.118629 0.512748 0.327036 N\n0.372900 0.635037 0.188128 N\n0.872900 0.864963 0.811872 N\n0.627100 0.135037 0.311872 N\n0.127100 0.364963 0.688128 N\n0.627100 0.364963 0.811872 N\n0.127100 0.135037 0.188128 N\n0.372900 0.864963 0.688128 N\n0.872900 0.635037 0.311872 N\n0.411996 0.408188 0.243691 N\n0.911996 0.091812 0.756309 N\n0.588004 0.908188 0.256309 N\n0.088004 0.591812 0.743691 N\n0.588004 0.591812 0.756309 N\n0.088004 0.908188 0.243691 N\n0.411996 0.091812 0.743691 N\n0.911996 0.408188 0.256309 N\n0.487434 0.336872 0.562093 N\n0.987434 0.163128 0.437907 N\n0.512566 0.836872 0.937907 N\n0.012566 0.663128 0.062093 N\n0.512566 0.663128 0.437907 N\n0.012566 0.836872 0.562093 N\n0.487434 0.163128 0.062093 N\n0.987434 0.336872 0.937907 N\n0.735095 0.216398 0.557761 N\n0.235095 0.283602 0.442239 N\n0.264905 0.716398 0.942239 N\n0.764905 0.783602 0.057761 N\n0.264905 0.783602 0.442239 N\n0.764905 0.716398 0.557761 N\n0.735095 0.283602 0.057761 N\n0.235095 0.216398 0.942239 N\n0.655926 0.369887 0.455165 N\n0.155926 0.130113 0.544835 N\n0.344074 0.869887 0.044835 N\n0.844074 0.630113 0.955165 N\n0.344074 0.630113 0.544835 N\n0.844074 0.869887 0.455165 N\n0.655926 0.130113 0.955165 N\n0.155926 0.369887 0.044835 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.1892297217778591,
"density_atomic": 0.1091160207666628,
"volume": 1319.6962186509186,
"volume_molar": 5.519025270246923,
"formula_full": "H80 C16 N48",
"formula_reduced": "H5CN3",
"formula_anonymous": "AB3C5",
"energy": -870.4657263199999,
"energy_per_atom": -6.044900877222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -853.13772632,
"band_gap": 4.4276,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.662000Z",
"spacegroup": 61
},
{
"id": "mp-770940",
"created_at": "2022-09-04T14:42:58.030528Z",
"structure_string": "Na12 Ni4 As4 C4 O28\n1.0\n0.039742 -0.000105 5.253746\n9.077611 0.000161 0.103310\n0.000242 13.701563 -0.000291\nNa Ni As C O\n12 4 4 4 28\ndirect\n0.764710 0.079727 0.125015 Na\n0.764753 0.079673 0.625001 Na\n0.235293 0.920294 0.374991 Na\n0.235253 0.920322 0.874997 Na\n0.250040 0.260208 0.002545 Na\n0.250131 0.260150 0.502540 Na\n0.250071 0.260221 0.247468 Na\n0.250058 0.260157 0.747459 Na\n0.749931 0.739800 0.252535 Na\n0.749942 0.739850 0.752538 Na\n0.749956 0.739828 0.497463 Na\n0.749870 0.739848 0.997462 Na\n0.784605 0.342279 0.874862 Ni\n0.215373 0.657637 0.625140 Ni\n0.784685 0.342362 0.375045 Ni\n0.215331 0.657631 0.124930 Ni\n0.704579 0.417789 0.124986 As\n0.704596 0.417778 0.625001 As\n0.295433 0.582222 0.375014 As\n0.295394 0.582210 0.874993 As\n0.724032 0.060746 0.375021 C\n0.723970 0.060735 0.874986 C\n0.275971 0.939270 0.124983 C\n0.276027 0.939250 0.625015 C\n0.293543 0.081201 0.125011 O\n0.293536 0.081177 0.624999 O\n0.706458 0.918822 0.374988 O\n0.706437 0.918816 0.875009 O\n0.946368 0.122521 0.375041 O\n0.946290 0.122526 0.874980 O\n0.053636 0.877497 0.124963 O\n0.053717 0.877451 0.625016 O\n0.521515 0.145893 0.375016 O\n0.521441 0.145880 0.874965 O\n0.478486 0.854128 0.124989 O\n0.478572 0.854123 0.625032 O\n0.378314 0.449494 0.125001 O\n0.378339 0.449460 0.625043 O\n0.621700 0.550522 0.375005 O\n0.621636 0.550496 0.874956 O\n0.150917 0.415029 0.375030 O\n0.150838 0.415042 0.874988 O\n0.849094 0.584978 0.124974 O\n0.849116 0.584958 0.625013 O\n0.782173 0.306838 0.026573 O\n0.782277 0.306792 0.526613 O\n0.782379 0.306837 0.223390 O\n0.782421 0.306764 0.723378 O\n0.217628 0.693182 0.276615 O\n0.217590 0.693215 0.776610 O\n0.217821 0.693160 0.473431 O\n0.217749 0.693211 0.973384 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Ni",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-Ni-O",
"density": 3.3200122306634468,
"density_atomic": 0.07958477292197902,
"volume": 653.3913221185946,
"volume_molar": 7.566950986847459,
"formula_full": "Na12 Ni4 As4 C4 O28",
"formula_reduced": "Na3NiAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -333.25818844,
"energy_per_atom": -6.408811316153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.85818844,
"band_gap": 3.304,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.166000Z",
"spacegroup": 11
},
{
"id": "mp-556826",
"created_at": "2022-09-04T14:42:58.232125Z",
"structure_string": "Ca12 B24 O48\n1.0\n6.446804 0.000000 0.000000\n0.000000 11.431889 0.000000\n0.000000 0.000000 11.466158\nCa B O\n12 24 48\ndirect\n0.449271 0.001392 0.572438 Ca\n0.112697 0.279198 0.253400 Ca\n0.612697 0.779198 0.246600 Ca\n0.841092 0.234684 0.532534 Ca\n0.550729 0.501392 0.427562 Ca\n0.158908 0.734684 0.467466 Ca\n0.887303 0.779198 0.746600 Ca\n0.050729 0.001392 0.072438 Ca\n0.387303 0.279198 0.753400 Ca\n0.949271 0.501392 0.927562 Ca\n0.658908 0.234684 0.032534 Ca\n0.341092 0.734684 0.967466 Ca\n0.746934 0.039361 0.859708 B\n0.881163 0.240096 0.787479 B\n0.381163 0.740096 0.712521 B\n0.920382 0.551046 0.249271 B\n0.753066 0.039361 0.359708 B\n0.246934 0.539361 0.640292 B\n0.123329 0.247570 0.974985 B\n0.420382 0.051046 0.250729 B\n0.118837 0.740096 0.212521 B\n0.018083 0.479869 0.466074 B\n0.518083 0.979869 0.033926 B\n0.981917 0.979869 0.533926 B\n0.399729 0.944074 0.822069 B\n0.376671 0.247570 0.474985 B\n0.100271 0.944074 0.322069 B\n0.253066 0.539361 0.140292 B\n0.079618 0.051046 0.750729 B\n0.579618 0.551046 0.749271 B\n0.600271 0.444074 0.177931 B\n0.899729 0.444074 0.677931 B\n0.876671 0.747570 0.025015 B\n0.623329 0.747570 0.525015 B\n0.481917 0.479869 0.966074 B\n0.618837 0.240096 0.287479 B\n0.171541 0.255797 0.453743 O\n0.328459 0.255797 0.953743 O\n0.671541 0.755797 0.046257 O\n0.531044 0.700109 0.427887 O\n0.798658 0.332722 0.712483 O\n0.533214 0.011489 0.354367 O\n0.521888 0.298504 0.393395 O\n0.123564 0.450049 0.701034 O\n0.201342 0.832722 0.287517 O\n0.968956 0.700109 0.927887 O\n0.468579 0.172772 0.218045 O\n0.021888 0.798504 0.106605 O\n0.031421 0.172772 0.718045 O\n0.966786 0.011489 0.854367 O\n0.978112 0.298504 0.893395 O\n0.303555 0.044001 0.765457 O\n0.696445 0.544001 0.234543 O\n0.698955 0.030350 0.993595 O\n0.968579 0.672772 0.281955 O\n0.198955 0.530350 0.506405 O\n0.623564 0.950049 0.798966 O\n0.022154 0.968194 0.650055 O\n0.293988 0.663771 0.173367 O\n0.206012 0.663771 0.673367 O\n0.876436 0.950049 0.298966 O\n0.031044 0.200109 0.072113 O\n0.478112 0.798504 0.606605 O\n0.477846 0.968194 0.150055 O\n0.522154 0.468194 0.849945 O\n0.468956 0.200109 0.572113 O\n0.863855 0.446459 0.543572 O\n0.376436 0.450049 0.201034 O\n0.033214 0.511489 0.145633 O\n0.301045 0.530350 0.006405 O\n0.298658 0.832722 0.787517 O\n0.793988 0.163771 0.326633 O\n0.977846 0.468194 0.349945 O\n0.636145 0.446459 0.043572 O\n0.466786 0.511489 0.645633 O\n0.196445 0.044001 0.265457 O\n0.701342 0.332722 0.212483 O\n0.803555 0.544001 0.734543 O\n0.531421 0.672772 0.781955 O\n0.136145 0.946459 0.456428 O\n0.801045 0.030350 0.493595 O\n0.828459 0.755797 0.546257 O\n0.706012 0.163771 0.826633 O\n0.363855 0.946459 0.956428 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.9639914158908094,
"density_atomic": 0.09940286423023359,
"volume": 845.0460723691222,
"volume_molar": 6.058317138680953,
"formula_full": "Ca12 B24 O48",
"formula_reduced": "Ca(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -683.25829428,
"energy_per_atom": -8.134027312857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -650.28229428,
"band_gap": 5.456799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.278000Z",
"spacegroup": 33
},
{
"id": "mp-1516327",
"created_at": "2022-09-04T14:42:59.038724Z",
"structure_string": "K1 Sr1 Tb1 W1 O6\n1.0\n-0.000000 -4.202945 -4.202945\n4.202945 -0.000000 -4.202945\n4.202945 -4.202945 0.000000\nK Sr Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.732283 0.267717 0.267717 O\n0.267717 0.732283 0.732283 O\n0.732283 0.267717 0.732283 O\n0.267717 0.732283 0.267717 O\n0.732283 0.732283 0.267717 O\n0.267717 0.267717 0.732283 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Tb",
"W",
"O"
],
"chemical_system": "K-O-Sr-Tb-W",
"density": 6.323758395822002,
"density_atomic": 0.06734554685887222,
"volume": 148.48791741131407,
"volume_molar": 8.942151398101881,
"formula_full": "K1 Sr1 Tb1 W1 O6",
"formula_reduced": "KSrTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.49559190000001,
"energy_per_atom": -7.94955919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.9355919,
"band_gap": 2.8873999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.297000Z",
"spacegroup": 216
},
{
"id": "mp-1214882",
"created_at": "2022-09-04T14:43:04.126640Z",
"structure_string": "Au4 I12 N4\n1.0\n10.079424 0.000000 0.000000\n0.000000 7.625739 0.000000\n0.000000 7.450421 10.396990\nAu I N\n4 12 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.348350 0.238682 0.538782 I\n0.651650 0.761318 0.461218 I\n0.848350 0.761318 0.961218 I\n0.151650 0.238682 0.038782 I\n0.044743 0.361762 0.751607 I\n0.955257 0.638238 0.248393 I\n0.544743 0.638238 0.748393 I\n0.455257 0.361762 0.251607 I\n0.355654 0.815826 0.967860 I\n0.644346 0.184174 0.032140 I\n0.855654 0.184174 0.532140 I\n0.144346 0.815826 0.467860 I\n0.615953 0.177631 0.748252 N\n0.384047 0.822369 0.251748 N\n0.115953 0.822369 0.751748 N\n0.884047 0.177631 0.248252 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Au",
"I",
"N"
],
"chemical_system": "Au-I-N",
"density": 4.917853677229004,
"density_atomic": 0.025026765129852892,
"volume": 799.1444318204444,
"volume_molar": 24.062801279964695,
"formula_full": "Au4 I12 N4",
"formula_reduced": "AuI3N",
"formula_anonymous": "ABC3",
"energy": -50.27187038999999,
"energy_per_atom": -2.5135935194999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.27987039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.297000Z",
"spacegroup": 14
}
]
}