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&page=11499",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11497",
"results": [
{
"id": "mp-759447",
"created_at": "2022-09-04T14:42:17.261097Z",
"structure_string": "Yb8 W12 O48\n1.0\n10.295818 0.000000 0.000000\n0.000000 10.376629 0.000000\n0.000000 0.000000 14.154846\nYb W O\n8 12 48\ndirect\n0.248662 0.039206 0.621239 Yb\n0.748662 0.039206 0.878761 Yb\n0.748662 0.460794 0.121239 Yb\n0.248662 0.460794 0.378761 Yb\n0.251338 0.539206 0.878761 Yb\n0.751338 0.539206 0.621239 Yb\n0.251338 0.960794 0.121239 Yb\n0.751338 0.960794 0.378761 Yb\n0.398897 0.113906 0.355621 W\n0.898897 0.113906 0.144379 W\n0.467771 0.250000 0.000000 W\n0.967771 0.250000 0.500000 W\n0.398897 0.386094 0.644379 W\n0.898897 0.386094 0.855621 W\n0.101103 0.613906 0.144379 W\n0.601103 0.613906 0.355621 W\n0.532229 0.750000 0.000000 W\n0.032229 0.750000 0.500000 W\n0.101103 0.886094 0.855621 W\n0.601103 0.886094 0.644379 W\n0.173054 0.993562 0.769605 O\n0.673054 0.993562 0.730395 O\n0.835780 0.077180 0.027475 O\n0.335780 0.077180 0.472525 O\n0.073500 0.092999 0.145032 O\n0.573500 0.092999 0.354968 O\n0.367022 0.132645 0.060830 O\n0.867022 0.132645 0.439170 O\n0.570447 0.166741 0.916181 O\n0.070447 0.166741 0.583819 O\n0.857168 0.221085 0.826838 O\n0.357168 0.221085 0.673162 O\n0.857168 0.278915 0.173162 O\n0.357168 0.278915 0.326838 O\n0.570447 0.333259 0.083819 O\n0.070447 0.333259 0.416181 O\n0.867022 0.367355 0.560830 O\n0.367022 0.367355 0.939170 O\n0.573500 0.407001 0.645032 O\n0.073500 0.407001 0.854968 O\n0.335780 0.422820 0.527475 O\n0.835780 0.422820 0.972525 O\n0.673054 0.506438 0.269605 O\n0.173054 0.506438 0.230395 O\n0.326946 0.493562 0.730395 O\n0.826946 0.493562 0.769605 O\n0.164220 0.577180 0.027475 O\n0.664220 0.577180 0.472525 O\n0.426500 0.592999 0.354968 O\n0.926500 0.592999 0.145032 O\n0.632978 0.632645 0.060830 O\n0.132978 0.632645 0.439170 O\n0.429553 0.666741 0.916181 O\n0.929553 0.666741 0.583819 O\n0.642832 0.721085 0.673162 O\n0.142832 0.721085 0.826838 O\n0.142832 0.778915 0.173162 O\n0.642832 0.778915 0.326838 O\n0.929553 0.833259 0.416181 O\n0.429553 0.833259 0.083819 O\n0.632978 0.867355 0.939170 O\n0.132978 0.867355 0.560830 O\n0.926500 0.907001 0.854968 O\n0.426500 0.907001 0.645032 O\n0.164220 0.922820 0.972525 O\n0.664220 0.922820 0.527475 O\n0.826946 0.006438 0.230395 O\n0.326946 0.006438 0.269605 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Yb",
"W",
"O"
],
"chemical_system": "O-W-Yb",
"density": 4.785761134206884,
"density_atomic": 0.04496624449667295,
"volume": 1512.2454801630436,
"volume_molar": 13.392581095905348,
"formula_full": "Yb8 W12 O48",
"formula_reduced": "Yb2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -563.90386391,
"energy_per_atom": -8.292703881029412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.67186391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6220004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.807000Z",
"spacegroup": 60
},
{
"id": "mp-1216422",
"created_at": "2022-09-04T14:40:40.485038Z",
"structure_string": "Y8 Fe56 B2 C2\n1.0\n6.176804 -6.177286 0.000000\n6.176804 6.177286 0.000000\n0.000000 0.000000 11.838986\nY Fe B C\n8 56 2 2\ndirect\n0.233825 0.233825 0.500000 Y\n0.766175 0.766175 0.500000 Y\n0.739322 0.260678 0.000000 Y\n0.260678 0.739322 0.000000 Y\n0.357614 0.642386 0.500000 Y\n0.642386 0.357614 0.500000 Y\n0.857595 0.857595 0.000000 Y\n0.142405 0.142405 0.000000 Y\n0.500000 0.500000 0.108071 Fe\n0.000000 0.000000 0.615834 Fe\n0.500000 0.500000 0.891929 Fe\n0.000000 0.000000 0.384166 Fe\n0.402480 0.402480 0.294987 Fe\n0.597520 0.597520 0.294987 Fe\n0.902893 0.097107 0.799846 Fe\n0.097107 0.902893 0.799846 Fe\n0.597520 0.597520 0.705013 Fe\n0.402480 0.402480 0.705013 Fe\n0.097107 0.902893 0.200154 Fe\n0.902893 0.097107 0.200154 Fe\n0.183637 0.183637 0.253050 Fe\n0.816363 0.816363 0.253050 Fe\n0.682384 0.317616 0.755397 Fe\n0.317616 0.682384 0.755397 Fe\n0.816363 0.816363 0.746950 Fe\n0.183637 0.183637 0.746950 Fe\n0.317616 0.682384 0.244603 Fe\n0.682384 0.317616 0.244603 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.275914 0.934063 0.373490 Fe\n0.724086 0.065937 0.373490 Fe\n0.774496 0.565706 0.879860 Fe\n0.225504 0.434294 0.879860 Fe\n0.724086 0.065937 0.626510 Fe\n0.275914 0.934063 0.626510 Fe\n0.225504 0.434294 0.120140 Fe\n0.774496 0.565706 0.120140 Fe\n0.065937 0.724086 0.373490 Fe\n0.934063 0.275914 0.373490 Fe\n0.434294 0.225504 0.879860 Fe\n0.565706 0.774496 0.879860 Fe\n0.934063 0.275914 0.626510 Fe\n0.065937 0.724086 0.626510 Fe\n0.565706 0.774496 0.120140 Fe\n0.434294 0.225504 0.120140 Fe\n0.462749 0.141922 0.323911 Fe\n0.537251 0.858078 0.323911 Fe\n0.963214 0.359358 0.825239 Fe\n0.036786 0.640642 0.825239 Fe\n0.537251 0.858078 0.676089 Fe\n0.462749 0.141922 0.676089 Fe\n0.036786 0.640642 0.174761 Fe\n0.963214 0.359358 0.174761 Fe\n0.858078 0.537251 0.323911 Fe\n0.141922 0.462749 0.323911 Fe\n0.640642 0.036786 0.825239 Fe\n0.359358 0.963214 0.825239 Fe\n0.141922 0.462749 0.676089 Fe\n0.858078 0.537251 0.676089 Fe\n0.359358 0.963214 0.174761 Fe\n0.640642 0.036786 0.174761 Fe\n0.126864 0.873136 0.500000 B\n0.873136 0.126864 0.500000 B\n0.627424 0.627424 0.000000 C\n0.372576 0.372576 0.000000 C\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Y",
"Fe",
"B",
"C"
],
"chemical_system": "B-C-Fe-Y",
"density": 7.139138205027553,
"density_atomic": 0.07526670088458763,
"volume": 903.4539736804695,
"volume_molar": 8.001069117184004,
"formula_full": "Y8 Fe56 B2 C2",
"formula_reduced": "Y4Fe28BC",
"formula_anonymous": "ABC4D28",
"energy": -563.91325443,
"energy_per_atom": -8.292841976911765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.91325443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 122.942604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.024000Z",
"spacegroup": 65
},
{
"id": "mp-1199784",
"created_at": "2022-09-04T14:41:58.594031Z",
"structure_string": "Zr4 C12 N12 O48\n1.0\n11.088341 0.000000 0.000000\n0.000000 7.155861 0.000000\n0.000000 5.451101 16.363951\nZr C N O\n4 12 12 48\ndirect\n0.657895 0.900357 0.471128 Zr\n0.842105 0.900357 0.971128 Zr\n0.342105 0.099643 0.528872 Zr\n0.157895 0.099643 0.028872 Zr\n0.833483 0.113001 0.388826 C\n0.666517 0.113001 0.888826 C\n0.166517 0.886999 0.611174 C\n0.333483 0.886999 0.111174 C\n0.558332 0.185410 0.308179 C\n0.941668 0.185410 0.808179 C\n0.441668 0.814590 0.691821 C\n0.058332 0.814590 0.191821 C\n0.669923 0.531313 0.530767 C\n0.830077 0.531313 0.030767 C\n0.330077 0.468687 0.469233 C\n0.169923 0.468687 0.969233 C\n0.945683 0.268151 0.270224 N\n0.554317 0.268151 0.770224 N\n0.054317 0.731849 0.729776 N\n0.445683 0.731849 0.229776 N\n0.939701 0.260653 0.579804 N\n0.560299 0.260653 0.079804 N\n0.060299 0.739347 0.420196 N\n0.439701 0.739347 0.920196 N\n0.779262 0.631860 0.277652 N\n0.720738 0.631860 0.777652 N\n0.220738 0.368140 0.722348 N\n0.279262 0.368140 0.222348 N\n0.533516 0.076994 0.515225 O\n0.966484 0.076994 0.015225 O\n0.466484 0.923006 0.484775 O\n0.033516 0.923006 0.984775 O\n0.643954 0.627602 0.452337 O\n0.856046 0.627602 0.952337 O\n0.356046 0.372398 0.547663 O\n0.143954 0.372398 0.047663 O\n0.577582 0.340420 0.315323 O\n0.922418 0.340420 0.815323 O\n0.422418 0.659580 0.684677 O\n0.077582 0.659580 0.184677 O\n0.698916 0.672471 0.569308 O\n0.801084 0.672471 0.069308 O\n0.301084 0.327529 0.430692 O\n0.198916 0.327529 0.930692 O\n0.922527 0.243481 0.348800 O\n0.577473 0.243481 0.848800 O\n0.077473 0.756519 0.651200 O\n0.422527 0.756519 0.151200 O\n0.541341 0.023281 0.307152 O\n0.958659 0.023281 0.807152 O\n0.458659 0.976719 0.692848 O\n0.041341 0.976719 0.192848 O\n0.805673 0.118057 0.459726 O\n0.694327 0.118057 0.959726 O\n0.194327 0.881943 0.540274 O\n0.305673 0.881943 0.040274 O\n0.781030 0.997758 0.356645 O\n0.718970 0.997758 0.856645 O\n0.218970 0.002242 0.643355 O\n0.281030 0.002242 0.143355 O\n0.568316 0.322568 0.137785 O\n0.931684 0.322568 0.637785 O\n0.431684 0.677432 0.862215 O\n0.068316 0.677432 0.362215 O\n0.669031 0.355671 0.565637 O\n0.830969 0.355671 0.065637 O\n0.330969 0.644329 0.434363 O\n0.169031 0.644329 0.934363 O\n0.709026 0.708867 0.228408 O\n0.790974 0.708867 0.728408 O\n0.290974 0.291133 0.771592 O\n0.209026 0.291133 0.271592 O\n0.518345 0.714411 0.972160 O\n0.981655 0.714411 0.472160 O\n0.481655 0.285589 0.027840 O\n0.018345 0.285589 0.527840 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Zr",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Zr",
"density": 1.8480901233203806,
"density_atomic": 0.0585324836643323,
"volume": 1298.42431487854,
"volume_molar": 10.288544724217276,
"formula_full": "Zr4 C12 N12 O48",
"formula_reduced": "ZrC3(NO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -563.93792664,
"energy_per_atom": -7.4202358768421055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.61792664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.451036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.289000Z",
"spacegroup": 14
},
{
"id": "mp-759012",
"created_at": "2022-09-04T14:46:08.858434Z",
"structure_string": "Li8 Fe4 P16 O48\n1.0\n12.733839 0.000000 0.000000\n0.000000 7.825656 0.000000\n0.000000 5.557774 10.376142\nLi Fe P O\n8 4 16 48\ndirect\n0.792559 0.445163 0.660781 Li\n0.413280 0.069181 0.074574 Li\n0.292559 0.554837 0.839219 Li\n0.913280 0.930819 0.425426 Li\n0.086720 0.069181 0.574574 Li\n0.707441 0.445163 0.160781 Li\n0.586720 0.930819 0.925426 Li\n0.207441 0.554837 0.339219 Li\n0.345511 0.763049 0.488343 Fe\n0.845511 0.236951 0.011657 Fe\n0.154489 0.763049 0.988343 Fe\n0.654489 0.236951 0.511657 Fe\n0.166005 0.412076 0.643569 P\n0.565851 0.571196 0.639578 P\n0.679959 0.885977 0.191150 P\n0.065851 0.428804 0.860422 P\n0.083429 0.055007 0.098844 P\n0.666005 0.587924 0.856431 P\n0.583429 0.944993 0.401156 P\n0.179959 0.114023 0.308850 P\n0.820041 0.885977 0.691150 P\n0.416571 0.055007 0.598844 P\n0.333995 0.412076 0.143569 P\n0.916571 0.944993 0.901156 P\n0.934149 0.571196 0.139578 P\n0.320041 0.114023 0.808850 P\n0.434149 0.428804 0.360422 P\n0.833995 0.587924 0.356431 P\n0.255085 0.317691 0.758001 O\n0.643109 0.417916 0.650708 O\n0.116510 0.222128 0.957885 O\n0.858955 0.708121 0.421228 O\n0.601017 0.896419 0.093643 O\n0.453027 0.558772 0.607119 O\n0.064930 0.414587 0.726510 O\n0.149677 0.878731 0.128911 O\n0.701378 0.383785 0.943373 O\n0.201378 0.616215 0.556627 O\n0.620249 0.838096 0.320696 O\n0.564930 0.585413 0.773490 O\n0.953027 0.441228 0.892881 O\n0.616510 0.777872 0.542115 O\n0.966565 0.038478 0.113687 O\n0.754227 0.050738 0.160390 O\n0.254227 0.949262 0.339610 O\n0.466565 0.961522 0.386313 O\n0.143109 0.582084 0.849292 O\n0.755085 0.682309 0.741999 O\n0.120249 0.161904 0.179304 O\n0.641045 0.708121 0.921228 O\n0.898983 0.896419 0.593643 O\n0.350323 0.878731 0.628911 O\n0.649677 0.121269 0.371089 O\n0.101017 0.103581 0.406357 O\n0.358955 0.291879 0.078772 O\n0.879751 0.838096 0.820696 O\n0.244915 0.317691 0.258001 O\n0.856891 0.417916 0.150708 O\n0.533435 0.038478 0.613687 O\n0.745773 0.050738 0.660390 O\n0.245773 0.949262 0.839610 O\n0.033435 0.961522 0.886313 O\n0.383490 0.222128 0.457885 O\n0.046973 0.558772 0.107119 O\n0.435070 0.414587 0.226510 O\n0.379751 0.161904 0.679304 O\n0.798622 0.383785 0.443373 O\n0.298622 0.616215 0.056627 O\n0.850323 0.121269 0.871089 O\n0.935070 0.585413 0.273490 O\n0.546973 0.441228 0.392881 O\n0.398983 0.103581 0.906357 O\n0.141045 0.291879 0.578772 O\n0.883490 0.777872 0.042115 O\n0.356891 0.582084 0.349292 O\n0.744915 0.682309 0.241999 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.477118725641621,
"density_atomic": 0.07350173283623565,
"volume": 1033.9892281088198,
"volume_molar": 8.193195626309292,
"formula_full": "Li8 Fe4 P16 O48",
"formula_reduced": "Li2Fe(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -563.94754499,
"energy_per_atom": -7.420362434078947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.94754499,
"band_gap": 3.7503,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.658000Z",
"spacegroup": 14
},
{
"id": "mp-560587",
"created_at": "2022-09-04T14:46:27.265853Z",
"structure_string": "Rb8 Sb32 O52\n1.0\n17.346548 0.000000 0.000000\n0.000000 7.697239 0.000000\n0.000000 0.037354 14.361708\nRb Sb O\n8 32 52\ndirect\n0.750000 0.469388 0.193023 Rb\n0.250000 0.461360 0.319965 Rb\n0.750000 0.023510 0.533486 Rb\n0.750000 0.955692 0.031581 Rb\n0.250000 0.044308 0.968419 Rb\n0.250000 0.530612 0.806977 Rb\n0.250000 0.976490 0.466514 Rb\n0.750000 0.538640 0.680035 Rb\n0.861931 0.478455 0.924775 Sb\n0.361931 0.521545 0.075225 Sb\n0.114590 0.983700 0.210001 Sb\n0.939076 0.728764 0.122347 Sb\n0.439076 0.271236 0.877653 Sb\n0.385410 0.983700 0.210001 Sb\n0.446768 0.669157 0.365830 Sb\n0.614590 0.016300 0.789999 Sb\n0.885410 0.016300 0.789999 Sb\n0.053232 0.669157 0.365830 Sb\n0.138069 0.521545 0.075225 Sb\n0.560924 0.728764 0.122347 Sb\n0.440986 0.830993 0.917852 Sb\n0.450162 0.236389 0.412841 Sb\n0.362255 0.993733 0.713584 Sb\n0.638069 0.478455 0.924775 Sb\n0.637745 0.006267 0.286416 Sb\n0.940986 0.169007 0.082148 Sb\n0.636164 0.486375 0.434571 Sb\n0.137745 0.993733 0.713584 Sb\n0.549838 0.763611 0.587159 Sb\n0.553232 0.330843 0.634170 Sb\n0.363836 0.513625 0.565429 Sb\n0.059014 0.830993 0.917852 Sb\n0.049838 0.236389 0.412841 Sb\n0.946768 0.330843 0.634170 Sb\n0.950162 0.763611 0.587159 Sb\n0.863836 0.486375 0.434571 Sb\n0.136164 0.513625 0.565429 Sb\n0.060924 0.271236 0.877653 Sb\n0.559014 0.169007 0.082148 Sb\n0.862255 0.006267 0.286416 Sb\n0.377872 0.080630 0.338836 O\n0.931716 0.573672 0.679600 O\n0.623760 0.259363 0.744234 O\n0.122128 0.080630 0.338836 O\n0.123760 0.740637 0.255766 O\n0.640675 0.711470 0.504940 O\n0.855181 0.333214 0.548226 O\n0.068284 0.426328 0.320400 O\n0.635685 0.237253 0.974363 O\n0.644819 0.333214 0.548226 O\n0.146506 0.837879 0.824999 O\n0.864315 0.237253 0.974363 O\n0.359083 0.413821 0.948051 O\n0.250000 0.521115 0.590248 O\n0.859325 0.711470 0.504940 O\n0.999645 0.986852 0.196717 O\n0.876240 0.259363 0.744234 O\n0.568284 0.573672 0.679600 O\n0.250000 0.981642 0.681861 O\n0.750000 0.478885 0.409752 O\n0.140675 0.288530 0.495060 O\n0.000000 0.500000 0.500000 O\n0.144819 0.666786 0.451774 O\n0.640917 0.586179 0.051949 O\n0.855387 0.785046 0.213628 O\n0.920262 0.927764 0.034317 O\n0.079738 0.072236 0.965683 O\n0.877872 0.919370 0.661164 O\n0.499645 0.013148 0.803283 O\n0.250000 0.498845 0.105014 O\n0.364315 0.762747 0.025637 O\n0.359325 0.288530 0.495060 O\n0.500355 0.986852 0.196717 O\n0.750000 0.501155 0.894986 O\n0.646506 0.162121 0.175001 O\n0.355181 0.666786 0.451774 O\n0.500000 0.500000 0.500000 O\n0.853494 0.162121 0.175001 O\n0.353494 0.837879 0.824999 O\n0.420262 0.072236 0.965683 O\n0.750000 0.018358 0.318139 O\n0.000355 0.013148 0.803283 O\n0.622128 0.919370 0.661164 O\n0.140917 0.413821 0.948051 O\n0.376240 0.740637 0.255766 O\n0.431716 0.426328 0.320400 O\n0.135685 0.762747 0.025637 O\n0.355387 0.214954 0.786372 O\n0.144613 0.214954 0.786372 O\n0.579738 0.927764 0.034317 O\n0.644613 0.785046 0.213628 O\n0.859083 0.586179 0.051949 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.686571668206403,
"density_atomic": 0.047977067714093526,
"volume": 1917.5828032727916,
"volume_molar": 12.552123435069719,
"formula_full": "Rb8 Sb32 O52",
"formula_reduced": "Rb2Sb8O13",
"formula_anonymous": "A2B8C13",
"energy": -563.96225156,
"energy_per_atom": -6.130024473478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.23825156,
"band_gap": 2.3306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.095000Z",
"spacegroup": 11
},
{
"id": "mp-1213449",
"created_at": "2022-09-04T14:45:06.204387Z",
"structure_string": "K8 Te4 Mo12 O60\n1.0\n9.688836 0.000000 0.000000\n0.000000 10.357539 0.000000\n0.000000 5.939623 15.639935\nK Te Mo O\n8 4 12 60\ndirect\n0.366984 0.583745 0.600953 K\n0.633016 0.416255 0.399047 K\n0.866984 0.416255 0.899047 K\n0.133016 0.583745 0.100953 K\n0.137878 0.235687 0.742254 K\n0.862122 0.764313 0.257746 K\n0.637878 0.764313 0.757746 K\n0.362122 0.235687 0.242254 K\n0.355973 0.937187 0.936688 Te\n0.644027 0.062813 0.063312 Te\n0.855973 0.062813 0.563312 Te\n0.144027 0.937187 0.436688 Te\n0.755006 0.751331 0.508665 Mo\n0.244994 0.248669 0.491335 Mo\n0.255006 0.248669 0.991335 Mo\n0.744994 0.751331 0.008665 Mo\n0.001663 0.687398 0.661002 Mo\n0.998337 0.312602 0.338998 Mo\n0.501663 0.312602 0.838998 Mo\n0.498337 0.687398 0.161002 Mo\n0.251702 0.919044 0.658248 Mo\n0.748298 0.080956 0.341752 Mo\n0.751702 0.080956 0.841752 Mo\n0.248298 0.919044 0.158248 Mo\n0.025338 0.103261 0.600185 O\n0.974662 0.896739 0.399815 O\n0.525338 0.896739 0.899815 O\n0.474662 0.103261 0.100185 O\n0.218830 0.631276 0.899748 O\n0.781170 0.368724 0.100252 O\n0.718830 0.368724 0.600252 O\n0.281170 0.631276 0.399748 O\n0.093172 0.810727 0.709144 O\n0.906828 0.189273 0.290856 O\n0.593172 0.189273 0.790856 O\n0.406828 0.810727 0.209144 O\n0.123140 0.310549 0.916919 O\n0.876860 0.689451 0.083081 O\n0.623140 0.689451 0.583081 O\n0.376860 0.310549 0.416919 O\n0.864692 0.870988 0.584581 O\n0.135308 0.129012 0.415419 O\n0.364692 0.129012 0.915419 O\n0.635308 0.870988 0.084581 O\n0.802248 0.937462 0.946805 O\n0.197752 0.062538 0.053195 O\n0.302248 0.062538 0.553195 O\n0.697752 0.937462 0.446805 O\n0.121859 0.553783 0.682248 O\n0.878141 0.446217 0.317752 O\n0.621859 0.446217 0.817752 O\n0.378141 0.553783 0.182248 O\n0.283346 0.005394 0.728056 O\n0.716654 0.994606 0.271944 O\n0.783346 0.994606 0.771944 O\n0.216654 0.005394 0.228056 O\n0.379020 0.374056 0.758221 O\n0.620980 0.625944 0.241779 O\n0.879020 0.625944 0.741779 O\n0.120980 0.374056 0.258221 O\n0.383852 0.796995 0.677344 O\n0.616148 0.203005 0.322656 O\n0.883852 0.203005 0.822656 O\n0.116148 0.796995 0.177344 O\n0.271693 0.327173 0.566915 O\n0.728307 0.672827 0.433085 O\n0.771693 0.672827 0.933085 O\n0.228307 0.327173 0.066915 O\n0.187534 0.910057 0.899044 O\n0.812466 0.089943 0.100956 O\n0.687534 0.089943 0.600956 O\n0.312466 0.910057 0.399044 O\n0.341818 0.663818 0.894132 O\n0.658182 0.336182 0.105868 O\n0.841818 0.336182 0.605868 O\n0.158182 0.663818 0.394132 O\n0.148193 0.837876 0.556155 O\n0.851807 0.162124 0.443845 O\n0.648193 0.162124 0.943845 O\n0.351807 0.837876 0.056155 O\n0.913243 0.649541 0.566299 O\n0.086757 0.350459 0.433701 O\n0.413243 0.350459 0.933701 O\n0.586757 0.649541 0.066299 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Te",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Te",
"density": 3.10462953587371,
"density_atomic": 0.05352000683499835,
"volume": 1569.5065260169185,
"volume_molar": 11.252130027872006,
"formula_full": "K8 Te4 Mo12 O60",
"formula_reduced": "K2Te(MoO5)3",
"formula_anonymous": "AB2C3D15",
"energy": -564.06321284,
"energy_per_atom": -6.715038248095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.97921284,
"band_gap": 1.4054,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.513000Z",
"spacegroup": 14
},
{
"id": "mp-1203533",
"created_at": "2022-09-04T14:44:07.619438Z",
"structure_string": "U4 H24 C12 Se4 N8 O28\n1.0\n10.881354 0.000000 0.000000\n0.000000 9.141880 0.000000\n0.000000 8.973118 10.240887\nU H C Se N O\n4 24 12 4 8 28\ndirect\n0.703953 0.070870 0.311135 U\n0.796047 0.070870 0.811135 U\n0.296047 0.929130 0.688865 U\n0.203953 0.929130 0.188865 U\n0.514188 0.729137 0.027737 H\n0.985812 0.729137 0.527737 H\n0.485812 0.270863 0.972263 H\n0.014188 0.270863 0.472263 H\n0.360786 0.798047 0.023931 H\n0.139214 0.798047 0.523931 H\n0.639214 0.201953 0.976069 H\n0.860786 0.201953 0.476069 H\n0.675093 0.609871 0.491930 H\n0.824907 0.609871 0.991930 H\n0.324907 0.390129 0.508070 H\n0.175093 0.390129 0.008070 H\n0.641411 0.417683 0.497846 H\n0.858589 0.417683 0.997846 H\n0.358589 0.582317 0.502154 H\n0.141411 0.582317 0.002154 H\n0.653286 0.671576 0.173660 H\n0.846714 0.671576 0.673660 H\n0.346714 0.328424 0.826340 H\n0.153286 0.328424 0.326340 H\n0.582864 0.462939 0.316288 H\n0.917136 0.462939 0.816288 H\n0.417136 0.537061 0.683712 H\n0.082864 0.537061 0.183712 H\n0.621641 0.695811 0.317817 C\n0.878359 0.695811 0.817817 C\n0.378359 0.304189 0.682183 C\n0.121641 0.304189 0.182183 C\n0.584052 0.623048 0.248793 C\n0.915948 0.623048 0.748793 C\n0.415948 0.376952 0.751207 C\n0.084052 0.376952 0.251207 C\n0.459235 0.700224 0.183459 C\n0.040765 0.700224 0.683459 C\n0.540765 0.299776 0.816541 C\n0.959235 0.299776 0.316541 C\n0.881079 0.009170 0.102143 Se\n0.618921 0.009170 0.602143 Se\n0.118921 0.990830 0.897857 Se\n0.381079 0.990830 0.397857 Se\n0.443908 0.743995 0.070140 N\n0.056092 0.743995 0.570140 N\n0.556092 0.256005 0.929860 N\n0.943908 0.256005 0.429860 N\n0.645010 0.565038 0.444430 N\n0.854990 0.565038 0.944430 N\n0.354990 0.434962 0.555570 N\n0.145010 0.434962 0.055570 N\n0.796912 0.857640 0.437058 O\n0.703088 0.857640 0.937058 O\n0.203088 0.142360 0.562942 O\n0.296912 0.142360 0.062942 O\n0.606793 0.276465 0.188418 O\n0.893207 0.276465 0.688418 O\n0.393207 0.723535 0.811582 O\n0.106793 0.723535 0.311582 O\n0.816490 0.142862 0.948709 O\n0.683510 0.142862 0.448709 O\n0.183510 0.857138 0.051291 O\n0.316490 0.857138 0.551291 O\n0.031160 0.096223 0.064207 O\n0.468840 0.096223 0.564207 O\n0.968840 0.903777 0.935793 O\n0.531160 0.903777 0.435793 O\n0.820907 0.142215 0.139181 O\n0.679093 0.142215 0.639181 O\n0.179093 0.857785 0.860819 O\n0.320907 0.857785 0.360819 O\n0.632246 0.877575 0.251348 O\n0.867754 0.877575 0.751348 O\n0.367754 0.122425 0.748652 O\n0.132246 0.122425 0.248652 O\n0.373888 0.716369 0.239083 O\n0.126112 0.716369 0.739083 O\n0.626112 0.283631 0.760917 O\n0.873888 0.283631 0.260917 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.254028517325721,
"density_atomic": 0.0785297034326874,
"volume": 1018.7228080973574,
"volume_molar": 7.668615182230942,
"formula_full": "U4 H24 C12 Se4 N8 O28",
"formula_reduced": "UH6C3SeN2O7",
"formula_anonymous": "ABC2D3E6F7",
"energy": -564.06846107,
"energy_per_atom": -7.050855763375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.94446107,
"band_gap": 2.2132,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.751000Z",
"spacegroup": 14
},
{
"id": "mp-1245002",
"created_at": "2022-09-04T14:45:26.103785Z",
"structure_string": "Ga50 N50\n1.0\n11.744948 0.500250 0.041079\n0.504740 11.211330 0.377394\n0.047449 0.365649 11.640862\nGa N\n50 50\ndirect\n0.344689 0.530019 0.227738 Ga\n0.252617 0.552171 0.556504 Ga\n0.854847 0.893882 0.051617 Ga\n0.139675 0.491585 0.764493 Ga\n0.312122 0.258335 0.312689 Ga\n0.469559 0.122938 0.751210 Ga\n0.623855 0.891730 0.754025 Ga\n0.887047 0.293795 0.468657 Ga\n0.391965 0.270613 0.523222 Ga\n0.702553 0.004380 0.181316 Ga\n0.179564 0.707435 0.305783 Ga\n0.172922 0.966843 0.340357 Ga\n0.510821 0.357592 0.174998 Ga\n0.622533 0.426344 0.378419 Ga\n0.044038 0.382607 0.610197 Ga\n0.687299 0.089233 0.905550 Ga\n0.175005 0.166036 0.494848 Ga\n0.226867 0.384016 0.039536 Ga\n0.943298 0.661785 0.670470 Ga\n0.264656 0.619655 0.963474 Ga\n0.732916 0.211718 0.352560 Ga\n0.404711 0.445194 0.767944 Ga\n0.042525 0.581000 0.229824 Ga\n0.949337 0.137223 0.893896 Ga\n0.509593 0.533886 0.529111 Ga\n0.054597 0.653473 0.948413 Ga\n0.794288 0.596511 0.089224 Ga\n0.370266 0.786918 0.135907 Ga\n0.610459 0.825135 0.980585 Ga\n0.944778 0.125384 0.168291 Ga\n0.845340 0.349180 0.932877 Ga\n0.917586 0.144573 0.670901 Ga\n0.020868 0.738720 0.476581 Ga\n0.558981 0.674526 0.669408 Ga\n0.907938 0.899359 0.352531 Ga\n0.030875 0.321739 0.134534 Ga\n0.781754 0.438019 0.661814 Ga\n0.723358 0.740832 0.503711 Ga\n0.691477 0.618323 0.833740 Ga\n0.737453 0.714474 0.278544 Ga\n0.908524 0.545362 0.462070 Ga\n0.829382 0.436548 0.271469 Ga\n0.070390 0.895702 0.126979 Ga\n0.493518 0.968314 0.526891 Ga\n0.605414 0.361475 0.842345 Ga\n0.334956 0.822256 0.471848 Ga\n0.417544 0.893341 0.854865 Ga\n0.519091 0.674853 0.275343 Ga\n0.668880 0.153506 0.607224 Ga\n0.696546 0.286717 0.105206 Ga\n0.362340 0.710919 0.835990 N\n0.132191 0.918334 0.829821 N\n0.546696 0.982104 0.264492 N\n0.905625 0.010792 0.564788 N\n0.605163 0.837649 0.599289 N\n0.804928 0.599010 0.600234 N\n0.024724 0.223165 0.559361 N\n0.219567 0.846082 0.199027 N\n0.155172 0.427250 0.466958 N\n0.493192 0.108301 0.993341 N\n0.770342 0.150554 0.201017 N\n0.745563 0.451811 0.821995 N\n0.309666 0.605569 0.383558 N\n0.993640 0.427691 0.250881 N\n0.170346 0.188133 0.798579 N\n0.732664 0.072005 0.471878 N\n0.020498 0.988361 0.264829 N\n0.295368 0.950589 0.637098 N\n0.515080 0.500696 0.257116 N\n0.715744 0.688938 0.970431 N\n0.957789 0.648868 0.095233 N\n0.977698 0.772743 0.051304 N\n0.129107 0.837657 0.778931 N\n0.451203 0.858633 0.014570 N\n0.529080 0.480207 0.988499 N\n0.270587 0.460061 0.877614 N\n0.007343 0.589728 0.811405 N\n0.699888 0.959619 0.019937 N\n0.492849 0.575100 0.004427 N\n0.201509 0.123360 0.071235 N\n0.220709 0.022959 0.621664 N\n0.388890 0.430616 0.598003 N\n0.179946 0.399326 0.374060 N\n0.407374 0.661385 0.418116 N\n0.501621 0.135464 0.575375 N\n0.802440 0.867758 0.229195 N\n0.457692 0.148736 0.073134 N\n0.259330 0.088736 0.144521 N\n0.837544 0.835774 0.763636 N\n0.800342 0.417265 0.091269 N\n0.783597 0.275107 0.616760 N\n0.413711 0.646491 0.768309 N\n0.492600 0.036144 0.329173 N\n0.249324 0.186025 0.852373 N\n0.838056 0.012621 0.482065 N\n0.961325 0.025539 0.030790 N\n0.648561 0.062169 0.755478 N\n0.887142 0.890063 0.821406 N\n0.342248 0.365656 0.169959 N\n0.697250 0.245677 0.944577 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.548840174754758,
"density_atomic": 0.06543378475399493,
"volume": 1528.2625080600233,
"volume_molar": 9.203411941768096,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -564.0982818299999,
"energy_per_atom": -5.6409828182999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.04828183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.058000Z",
"spacegroup": 1
},
{
"id": "mp-1176456",
"created_at": "2022-09-04T14:40:24.041962Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.939364 0.000000 0.000000\n0.000000 9.905906 0.000000\n0.000000 0.030758 14.602701\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.780026 0.147430 Mn\n0.500000 0.784645 0.812466 Mn\n0.000000 0.718581 0.647792 Mn\n0.500000 0.283659 0.021374 Mn\n0.500000 0.773974 0.488027 Fe\n0.000000 0.725166 0.987649 Fe\n0.000000 0.722913 0.321590 Fe\n0.500000 0.275983 0.346199 Fe\n0.500000 0.278546 0.683501 Co\n0.000000 0.217014 0.850352 Co\n0.000000 0.222196 0.516469 Co\n0.000000 0.223115 0.182912 Co\n0.000000 0.903734 0.804418 P\n0.000000 0.902551 0.472893 P\n0.000000 0.905239 0.139172 P\n0.500000 0.598476 0.306087 P\n0.500000 0.599778 0.973836 P\n0.500000 0.596224 0.639666 P\n0.000000 0.402362 0.028318 P\n0.000000 0.401083 0.362668 P\n0.000000 0.402536 0.692689 P\n0.500000 0.096937 0.191819 P\n0.500000 0.098019 0.527894 P\n0.500000 0.097313 0.857382 P\n0.500000 0.946373 0.215319 O\n0.500000 0.947955 0.551301 O\n0.500000 0.946557 0.884271 O\n0.000000 0.881955 0.577640 O\n0.000000 0.883407 0.908383 O\n0.000000 0.882694 0.242336 O\n0.201628 0.828694 0.756809 O\n0.798372 0.828694 0.756809 O\n0.199741 0.829354 0.089378 O\n0.800259 0.829354 0.089378 O\n0.201697 0.827298 0.425224 O\n0.798303 0.827298 0.425224 O\n0.704806 0.670464 0.927364 O\n0.295194 0.670464 0.927364 O\n0.704751 0.671556 0.259651 O\n0.295249 0.671556 0.259651 O\n0.699462 0.671818 0.590070 O\n0.300538 0.671818 0.590070 O\n0.500000 0.617604 0.410226 O\n0.500000 0.618287 0.743745 O\n0.500000 0.616890 0.079315 O\n0.000000 0.552042 0.052851 O\n0.000000 0.550941 0.386742 O\n0.000000 0.553686 0.718123 O\n0.500000 0.446845 0.953117 O\n0.500000 0.446876 0.283494 O\n0.500000 0.446590 0.615813 O\n0.000000 0.382887 0.257936 O\n0.000000 0.386710 0.588517 O\n0.000000 0.381618 0.924699 O\n0.199570 0.326393 0.078485 O\n0.800430 0.326393 0.078485 O\n0.202392 0.325398 0.409937 O\n0.797608 0.325398 0.409937 O\n0.203957 0.328145 0.740715 O\n0.796043 0.328145 0.740715 O\n0.703775 0.173551 0.575276 O\n0.296225 0.173551 0.575276 O\n0.702125 0.171713 0.240271 O\n0.297875 0.171713 0.240271 O\n0.704797 0.171355 0.904223 O\n0.295203 0.171355 0.904223 O\n0.500000 0.117934 0.423881 O\n0.500000 0.112685 0.752918 O\n0.500000 0.116631 0.087474 O\n0.000000 0.053971 0.778256 O\n0.000000 0.055253 0.113836 O\n0.000000 0.052931 0.449655 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5147962390784953,
"density_atomic": 0.08380407923596207,
"volume": 859.1467224080341,
"volume_molar": 7.185975688658094,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.11661337,
"energy_per_atom": -7.834952963472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.89261337,
"band_gap": 0.0032999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 52.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.310000Z",
"spacegroup": 6
},
{
"id": "mp-558305",
"created_at": "2022-09-04T14:43:34.178512Z",
"structure_string": "Rb4 Ag8 Pd6 N24 O48\n1.0\n24.512529 0.000000 0.000000\n0.000000 7.326644 0.000000\n0.000000 6.134120 7.716965\nRb Ag Pd N O\n4 8 6 24 48\ndirect\n0.133415 0.313098 0.587171 Rb\n0.633415 0.686902 0.912829 Rb\n0.866585 0.686902 0.412829 Rb\n0.366585 0.313098 0.087171 Rb\n0.317076 0.574791 0.317795 Ag\n0.527259 0.231761 0.393501 Ag\n0.182924 0.574791 0.817795 Ag\n0.817076 0.425209 0.182205 Ag\n0.027259 0.768239 0.106499 Ag\n0.472741 0.768239 0.606499 Ag\n0.972741 0.231761 0.893501 Ag\n0.682924 0.425209 0.682205 Ag\n0.675613 0.829262 0.280803 Pd\n0.824387 0.829262 0.780803 Pd\n0.500000 0.000000 0.000000 Pd\n0.324387 0.170738 0.719197 Pd\n0.175613 0.170738 0.219197 Pd\n0.000000 0.000000 0.500000 Pd\n0.376159 0.016485 0.649526 N\n0.267696 0.915928 0.796719 N\n0.227916 0.329910 0.282163 N\n0.432822 0.783064 0.101985 N\n0.623841 0.983515 0.350474 N\n0.067178 0.783064 0.601985 N\n0.503393 0.015840 0.781878 N\n0.496607 0.984160 0.218122 N\n0.727916 0.670090 0.217837 N\n0.732304 0.084072 0.203281 N\n0.383113 0.422421 0.647044 N\n0.567178 0.216936 0.898015 N\n0.116887 0.422421 0.147044 N\n0.876159 0.983515 0.850474 N\n0.767696 0.084072 0.703281 N\n0.932822 0.216936 0.398015 N\n0.996607 0.015840 0.281878 N\n0.883113 0.577579 0.852956 N\n0.272084 0.329910 0.782163 N\n0.616887 0.577579 0.352956 N\n0.003393 0.984160 0.718122 N\n0.123841 0.016485 0.149526 N\n0.232304 0.915928 0.296719 N\n0.772084 0.670090 0.717837 N\n0.612888 0.881165 0.505478 O\n0.387630 0.863496 0.103085 O\n0.887630 0.136504 0.396915 O\n0.981513 0.838862 0.299077 O\n0.209802 0.472766 0.299516 O\n0.790198 0.527234 0.700484 O\n0.727592 0.044600 0.797259 O\n0.437865 0.574816 0.166578 O\n0.113600 0.597058 0.990210 O\n0.774394 0.277754 0.560668 O\n0.937865 0.425184 0.333422 O\n0.992315 0.798831 0.864824 O\n0.221510 0.291932 0.796162 O\n0.272408 0.955400 0.202741 O\n0.112888 0.118835 0.994522 O\n0.227592 0.955400 0.702741 O\n0.007685 0.201169 0.135176 O\n0.481513 0.161138 0.200923 O\n0.778490 0.708068 0.203838 O\n0.772408 0.044600 0.297259 O\n0.018487 0.161138 0.700923 O\n0.562135 0.425184 0.833422 O\n0.290198 0.472766 0.799516 O\n0.112370 0.863496 0.603085 O\n0.721510 0.708068 0.703838 O\n0.709802 0.527234 0.200484 O\n0.897871 0.175756 0.733959 O\n0.102129 0.824244 0.266041 O\n0.086735 0.408672 0.255293 O\n0.507685 0.798831 0.364824 O\n0.913265 0.591328 0.744707 O\n0.886400 0.402942 0.009790 O\n0.492315 0.201169 0.635176 O\n0.613600 0.402942 0.509790 O\n0.225606 0.722246 0.439332 O\n0.602129 0.175756 0.233959 O\n0.725606 0.277754 0.060668 O\n0.274394 0.722246 0.939332 O\n0.386400 0.597058 0.490210 O\n0.278490 0.291932 0.296162 O\n0.062135 0.574816 0.666578 O\n0.612370 0.136504 0.896915 O\n0.413265 0.408672 0.755293 O\n0.887112 0.881165 0.005478 O\n0.586735 0.591328 0.244707 O\n0.387112 0.118835 0.494522 O\n0.518487 0.838862 0.799077 O\n0.397871 0.824244 0.766041 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Rb",
"Ag",
"Pd",
"N",
"O"
],
"chemical_system": "Ag-N-O-Pd-Rb",
"density": 3.5314948179449313,
"density_atomic": 0.06493857714389371,
"volume": 1385.9250380644173,
"volume_molar": 9.273595180035866,
"formula_full": "Rb4 Ag8 Pd6 N24 O48",
"formula_reduced": "Rb2Ag4Pd3(NO2)12",
"formula_anonymous": "A2B3C4D12E24",
"energy": -564.13047647,
"energy_per_atom": -6.268116405222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.15447647,
"band_gap": 1.7326,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0768989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.694000Z",
"spacegroup": 14
},
{
"id": "mp-1173529",
"created_at": "2022-09-04T14:43:21.811558Z",
"structure_string": "Nd2 Te1 Mo6 H38 O43\n1.0\n9.552675 0.000000 0.000000\n-3.913640 9.474255 0.000000\n-2.802677 -2.333897 10.165028\nNd Te Mo H O\n2 1 6 38 43\ndirect\n0.171435 0.904352 0.735047 Nd\n0.829864 0.096651 0.265125 Nd\n0.499461 0.500183 0.498308 Te\n0.521903 0.810301 0.638783 Mo\n0.462082 0.735160 0.314580 Mo\n0.571721 0.582758 0.825146 Mo\n0.425336 0.418183 0.171453 Mo\n0.541193 0.267774 0.682142 Mo\n0.474388 0.188343 0.356448 Mo\n0.025550 0.863297 0.968453 H\n0.014637 0.570173 0.649422 H\n0.042130 0.746176 0.436989 H\n0.208919 0.731080 0.975184 H\n0.226441 0.836747 0.466211 H\n0.161681 0.900188 0.201002 H\n0.074890 0.736404 0.129404 H\n0.142222 0.436743 0.758470 H\n0.310358 0.704488 0.890876 H\n0.198401 0.470664 0.637390 H\n0.104701 0.172448 0.829010 H\n0.136681 0.405336 0.345545 H\n0.071198 0.487085 0.043547 H\n0.603227 0.996453 0.971608 H\n0.088356 0.001624 0.418892 H\n0.268531 0.239767 0.792844 H\n0.116782 0.158762 0.157935 H\n0.585702 0.845760 0.006287 H\n0.183568 0.172467 0.442034 H\n0.817023 0.828170 0.558110 H\n0.410613 0.153979 0.993159 H\n0.882924 0.839762 0.839896 H\n0.734828 0.760919 0.206541 H\n0.911992 0.998689 0.579088 H\n0.416797 0.009643 0.028443 H\n0.904015 0.490490 0.972091 H\n0.863063 0.596506 0.652181 H\n0.898715 0.831605 0.170542 H\n0.801271 0.529248 0.354666 H\n0.686976 0.282702 0.107729 H\n0.871658 0.557954 0.238406 H\n0.886880 0.241437 0.868736 H\n0.840830 0.087829 0.796142 H\n0.773522 0.163668 0.532671 H\n0.853896 0.329278 0.086756 H\n0.958556 0.254475 0.563284 H\n0.986655 0.432301 0.353308 H\n0.972423 0.135729 0.030260 H\n0.132755 0.840513 0.486816 O\n0.226120 0.738781 0.890583 O\n0.065397 0.828663 0.128881 O\n0.101610 0.434542 0.665308 O\n0.031663 0.359335 0.359234 O\n0.386095 0.829353 0.716142 O\n0.177397 0.149491 0.789102 O\n0.999085 0.124240 0.122801 O\n0.075695 0.090403 0.403875 O\n0.387103 0.780867 0.458662 O\n0.455445 0.632542 0.906626 O\n0.299396 0.712399 0.182129 O\n0.402021 0.566308 0.615418 O\n0.344561 0.500696 0.338207 O\n0.256578 0.406376 0.051688 O\n0.448498 0.372992 0.773548 O\n0.667622 0.984430 0.659984 O\n0.372739 0.049841 0.958225 O\n0.381059 0.294436 0.493366 O\n0.668398 0.768818 0.777993 O\n0.616477 0.904226 0.325621 O\n0.392286 0.098435 0.679299 O\n0.328340 0.232519 0.219255 O\n0.618895 0.705939 0.505675 O\n0.615507 0.947724 0.044091 O\n0.327995 0.014379 0.335114 O\n0.553657 0.627275 0.225269 O\n0.741405 0.598876 0.945470 O\n0.654693 0.501144 0.658690 O\n0.595576 0.432828 0.380858 O\n0.715021 0.299769 0.807789 O\n0.539837 0.366266 0.089703 O\n0.610374 0.217894 0.535513 O\n0.924558 0.910612 0.597147 O\n0.000548 0.874920 0.876035 O\n0.823828 0.852316 0.209623 O\n0.608298 0.167153 0.278225 O\n0.968166 0.641592 0.638410 O\n0.902348 0.564145 0.333053 O\n0.928275 0.166854 0.868762 O\n0.768542 0.247196 0.103949 O\n0.867702 0.160498 0.512628 O\n0.975241 0.492464 0.056595 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Nd",
"Te",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-Nd-O-Te",
"density": 3.100941586734156,
"density_atomic": 0.09782815389929618,
"volume": 919.9805619622093,
"volume_molar": 6.155836045111474,
"formula_full": "Nd2 Te1 Mo6 H38 O43",
"formula_reduced": "Nd2TeMo6H38O43",
"formula_anonymous": "AB2C6D38E43",
"energy": -564.13066153,
"energy_per_atom": -6.268118461444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.37766153,
"band_gap": 3.3103,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.649000Z",
"spacegroup": 1
},
{
"id": "mp-760060",
"created_at": "2022-09-04T14:47:58.339713Z",
"structure_string": "Sb8 S16 O64\n1.0\n9.379545 0.000000 0.000000\n0.000000 9.548574 0.000000\n0.000000 0.000000 14.133053\nSb S O\n8 16 64\ndirect\n0.897979 0.858697 0.125230 Sb\n0.602021 0.858697 0.625230 Sb\n0.397979 0.641303 0.125230 Sb\n0.102021 0.641303 0.625230 Sb\n0.897979 0.358697 0.374770 Sb\n0.602021 0.358697 0.874770 Sb\n0.397979 0.141303 0.374770 Sb\n0.102021 0.141303 0.874770 Sb\n0.932280 0.926201 0.724343 S\n0.567720 0.926201 0.224343 S\n0.067720 0.573799 0.224343 S\n0.432280 0.573799 0.724343 S\n0.567720 0.426201 0.275657 S\n0.932280 0.426201 0.775657 S\n0.432280 0.073799 0.775657 S\n0.067720 0.073799 0.275657 S\n0.311969 0.838845 0.486866 S\n0.188031 0.838845 0.986866 S\n0.811969 0.661155 0.486866 S\n0.688031 0.661155 0.986866 S\n0.311969 0.338845 0.013134 S\n0.188031 0.338845 0.513134 S\n0.811969 0.161155 0.013134 S\n0.688031 0.161155 0.513134 S\n0.305350 0.996876 0.478085 O\n0.194650 0.996876 0.978085 O\n0.007216 0.986885 0.347588 O\n0.492784 0.986885 0.847588 O\n0.534459 0.975554 0.325219 O\n0.965541 0.975554 0.825219 O\n0.770423 0.919795 0.725338 O\n0.729577 0.919795 0.225338 O\n0.270166 0.813140 0.078837 O\n0.229834 0.813140 0.578837 O\n0.033875 0.799181 0.008618 O\n0.466125 0.799181 0.508618 O\n0.984501 0.774727 0.722215 O\n0.515499 0.774727 0.222215 O\n0.259283 0.763005 0.407165 O\n0.240717 0.763005 0.907165 O\n0.759283 0.736995 0.407165 O\n0.740717 0.736995 0.907165 O\n0.015499 0.725273 0.222215 O\n0.484501 0.725273 0.722215 O\n0.966125 0.700819 0.508618 O\n0.533875 0.700819 0.008618 O\n0.770166 0.686860 0.078837 O\n0.729834 0.686860 0.578837 O\n0.229577 0.580205 0.225338 O\n0.270423 0.580205 0.725338 O\n0.465541 0.524446 0.825219 O\n0.034459 0.524446 0.325219 O\n0.507216 0.513115 0.347588 O\n0.992784 0.513115 0.847588 O\n0.805350 0.503124 0.478085 O\n0.694650 0.503124 0.978085 O\n0.305350 0.496876 0.021915 O\n0.194650 0.496876 0.521915 O\n0.492784 0.486885 0.652412 O\n0.007216 0.486885 0.152412 O\n0.534459 0.475554 0.174781 O\n0.965541 0.475554 0.674781 O\n0.729577 0.419795 0.274662 O\n0.770423 0.419795 0.774662 O\n0.270166 0.313140 0.421163 O\n0.229834 0.313140 0.921163 O\n0.466125 0.299181 0.991382 O\n0.033875 0.299181 0.491382 O\n0.515499 0.274727 0.277785 O\n0.984501 0.274727 0.777785 O\n0.259283 0.263005 0.092835 O\n0.240717 0.263005 0.592835 O\n0.759283 0.236995 0.092835 O\n0.740717 0.236995 0.592835 O\n0.484501 0.225273 0.777785 O\n0.015499 0.225273 0.277785 O\n0.533875 0.200819 0.491382 O\n0.966125 0.200819 0.991382 O\n0.770166 0.186860 0.421163 O\n0.729834 0.186860 0.921163 O\n0.270423 0.080205 0.774662 O\n0.229577 0.080205 0.274662 O\n0.465541 0.024446 0.674781 O\n0.034459 0.024446 0.174781 O\n0.992784 0.013115 0.652412 O\n0.507216 0.013115 0.152412 O\n0.805350 0.003124 0.021915 O\n0.694650 0.003124 0.521915 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sb",
"S",
"O"
],
"chemical_system": "O-S-Sb",
"density": 3.2942279383146653,
"density_atomic": 0.06952266236701292,
"volume": 1265.774310187439,
"volume_molar": 8.66212621175075,
"formula_full": "Sb8 S16 O64",
"formula_reduced": "Sb(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -564.1555403699999,
"energy_per_atom": -6.410858413295454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.18754037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.664000Z",
"spacegroup": 61
}
]
}