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=-volume_molar&page=10120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10118",
"results": [
{
"id": "mp-867665",
"created_at": "2022-09-04T14:40:03.867174Z",
"structure_string": "Li2 V6 O4 F12\n1.0\n10.504655 -0.000002 -0.022966\n-0.000001 4.689793 -0.000005\n-0.658826 -0.000006 5.571343\nLi V O F\n2 6 4 12\ndirect\n0.000000 0.000000 0.000001 Li\n0.500001 0.500002 0.999999 Li\n0.999999 0.499999 0.500005 V\n0.247320 0.983425 0.730882 V\n0.252682 0.483424 0.269109 V\n0.499996 0.999998 0.499998 V\n0.747321 0.516575 0.730885 V\n0.752682 0.016576 0.269125 V\n0.171731 0.685549 0.517989 O\n0.328271 0.185561 0.482010 O\n0.671727 0.814449 0.517989 O\n0.828272 0.314452 0.482012 O\n0.076002 0.196048 0.721696 F\n0.075226 0.295968 0.225575 F\n0.181384 0.786438 0.019345 F\n0.318618 0.286433 0.980652 F\n0.424774 0.795972 0.774415 F\n0.424002 0.696055 0.278307 F\n0.576000 0.303948 0.721687 F\n0.575225 0.204029 0.225580 F\n0.681380 0.713570 0.019352 F\n0.818616 0.213554 0.980657 F\n0.924773 0.704029 0.774418 F\n0.924000 0.803945 0.278314 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.7005748358800807,
"density_atomic": 0.08746376554616436,
"volume": 274.3993452618105,
"volume_molar": 6.885297840076924,
"formula_full": "Li2 V6 O4 F12",
"formula_reduced": "LiV3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -174.32072691,
"energy_per_atom": -7.26336362125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.82872691,
"band_gap": 1.4935000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.621000Z",
"spacegroup": 14
},
{
"id": "mp-1200272",
"created_at": "2022-09-04T14:39:29.262159Z",
"structure_string": "Li2 Yb2 Si12 H108 C36 N6\n1.0\n9.345849 0.000000 0.000000\n-2.621926 12.000159 0.000000\n-1.672024 -2.335899 16.922864\nLi Yb Si H C N\n2 2 12 108 36 6\ndirect\n0.324576 0.351921 0.292760 Li\n0.675424 0.648079 0.707240 Li\n0.265065 0.110947 0.251221 Yb\n0.734935 0.889053 0.748779 Yb\n0.351204 0.859769 0.174817 Si\n0.648796 0.140231 0.825183 Si\n0.081711 0.834934 0.260553 Si\n0.918289 0.165066 0.739447 Si\n0.525904 0.361352 0.185981 Si\n0.474096 0.638648 0.814019 Si\n0.217267 0.254126 0.106570 Si\n0.782733 0.745874 0.893430 Si\n0.361335 0.201152 0.439555 Si\n0.638665 0.798848 0.560445 Si\n0.115336 0.310633 0.395679 Si\n0.884664 0.689367 0.604321 Si\n0.233716 0.834192 0.033314 H\n0.766284 0.165808 0.966686 H\n0.371992 0.756145 0.044849 H\n0.628008 0.243855 0.955151 H\n0.194447 0.704292 0.072011 H\n0.805553 0.295708 0.927989 H\n0.361927 0.680624 0.233291 H\n0.638073 0.319376 0.766709 H\n0.527731 0.735222 0.194944 H\n0.472269 0.264778 0.805056 H\n0.493832 0.797067 0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 H\n0.690360 0.502840 0.290031 H\n0.309640 0.497160 0.709969 H\n0.509944 0.521562 0.292300 H\n0.490056 0.478438 0.707700 H\n0.528481 0.415101 0.048093 H\n0.471519 0.584899 0.951907 H\n0.470514 0.517803 0.111036 H\n0.529486 0.482197 0.888964 H\n0.658732 0.511534 0.118287 H\n0.341268 0.488466 0.881713 H\n0.215837 0.436303 0.052034 H\n0.784163 0.563697 0.947966 H\n0.035962 0.351323 0.045667 H\n0.964038 0.648677 0.954333 H\n0.121047 0.432133 0.136539 H\n0.878953 0.567867 0.863461 H\n0.356368 0.248807 0.987733 H\n0.643632 0.751193 0.012267 H\n0.303256 0.112566 0.015642 H\n0.696744 0.887434 0.984358 H\n0.170825 0.172631 0.964959 H\n0.829175 0.827369 0.035041 H\n0.072092 0.059214 0.127330 H\n0.927908 0.940786 0.872670 H\n0.016128 0.168490 0.187680 H\n0.983872 0.831510 0.812320 H\n0.958582 0.139859 0.085930 H\n0.041418 0.860141 0.914070 H\n0.456870 0.388799 0.526943 H\n0.543130 0.611201 0.473057 H\n0.548666 0.285138 0.555945 H\n0.451334 0.714862 0.444055 H\n0.597270 0.352535 0.473546 H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 C\n0.441347 0.758869 0.227819 C\n0.558653 0.241131 0.772181 C\n0.508001 0.979864 0.162150 C\n0.491999 0.020136 0.837850 C\n0.971974 0.700944 0.196530 C\n0.028026 0.299056 0.803470 C\n0.137980 0.786017 0.357769 C\n0.862020 0.213983 0.642231 C\n0.944796 0.924512 0.281999 C\n0.055204 0.075488 0.718001 C\n0.680076 0.285354 0.178531 C\n0.319924 0.714646 0.821469 C\n0.574668 0.456545 0.285245 C\n0.425332 0.543455 0.714755 C\n0.545125 0.460016 0.108692 C\n0.454875 0.539984 0.891308 C\n0.141868 0.380321 0.084068 C\n0.858132 0.619679 0.915932 C\n0.267508 0.191406 0.010315 C\n0.732492 0.808594 0.989685 C\n0.054261 0.145645 0.130479 C\n0.945739 0.854355 0.869521 C\n0.503216 0.318300 0.504332 C\n0.496784 0.681700 0.495668 C\n0.472744 0.109692 0.387123 C\n0.527256 0.890308 0.612877 C\n0.256984 0.113319 0.508350 C\n0.743016 0.886681 0.491650 C\n0.105868 0.423307 0.328891 C\n0.894132 0.576693 0.671109 C\n0.922996 0.219322 0.385705 C\n0.077004 0.780678 0.614295 C\n0.150476 0.390200 0.499552 C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Li",
"Yb",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Yb",
"density": 1.1568842797511147,
"density_atomic": 0.08746382446076999,
"volume": 1897.927526304955,
"volume_molar": 6.885293202221109,
"formula_full": "Li2 Yb2 Si12 H108 C36 N6",
"formula_reduced": "LiYbSi6H54(C6N)3",
"formula_anonymous": "ABC3D6E18F54",
"energy": -869.4886110000001,
"energy_per_atom": -5.237883198795181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.322611,
"band_gap": 3.2962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1478039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.819000Z",
"spacegroup": 2
},
{
"id": "mp-762220",
"created_at": "2022-09-04T14:40:01.033831Z",
"structure_string": "Li8 Cu8 P8 O32\n1.0\n5.471277 0.000000 0.000000\n0.000000 7.589947 0.000000\n0.000000 0.000000 15.418015\nLi Cu P O\n8 8 8 32\ndirect\n0.363325 0.194045 0.487489 Li\n0.863325 0.194045 0.012511 Li\n0.363325 0.305955 0.987489 Li\n0.863325 0.305955 0.512511 Li\n0.136675 0.694045 0.487489 Li\n0.636675 0.694045 0.012511 Li\n0.636675 0.805955 0.512511 Li\n0.136675 0.805955 0.987489 Li\n0.898562 0.129355 0.189612 Cu\n0.398562 0.129355 0.310388 Cu\n0.898562 0.370645 0.689612 Cu\n0.398562 0.370645 0.810388 Cu\n0.601438 0.629355 0.189612 Cu\n0.101438 0.629355 0.310388 Cu\n0.601438 0.870645 0.689612 Cu\n0.101438 0.870645 0.810388 Cu\n0.111017 0.991298 0.620710 P\n0.611017 0.991298 0.879290 P\n0.111017 0.508702 0.120710 P\n0.611017 0.508702 0.379290 P\n0.388983 0.491298 0.620710 P\n0.888983 0.491298 0.879290 P\n0.388983 0.008702 0.120710 P\n0.888983 0.008702 0.379290 P\n0.221423 0.038794 0.042786 O\n0.721423 0.038794 0.457214 O\n0.764236 0.972199 0.791053 O\n0.264236 0.972199 0.708947 O\n0.596246 0.149238 0.120514 O\n0.096246 0.149238 0.379486 O\n0.008328 0.180395 0.616254 O\n0.508328 0.180395 0.883746 O\n0.008328 0.319605 0.116254 O\n0.508328 0.319605 0.383746 O\n0.596246 0.350762 0.620514 O\n0.096246 0.350762 0.879486 O\n0.764236 0.527801 0.291053 O\n0.264236 0.527801 0.208947 O\n0.221423 0.461206 0.542786 O\n0.721423 0.461206 0.957214 O\n0.778577 0.538794 0.457214 O\n0.278577 0.538794 0.042786 O\n0.735764 0.472199 0.791053 O\n0.235764 0.472199 0.708947 O\n0.903754 0.649238 0.120514 O\n0.403754 0.649238 0.379486 O\n0.491672 0.680395 0.616254 O\n0.991672 0.680395 0.883746 O\n0.491672 0.819605 0.116254 O\n0.991672 0.819605 0.383746 O\n0.903754 0.850762 0.620514 O\n0.403754 0.850762 0.879486 O\n0.735764 0.027801 0.291053 O\n0.235764 0.027801 0.208947 O\n0.278577 0.961206 0.542786 O\n0.778577 0.961206 0.957214 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.432984915353682,
"density_atomic": 0.08746456027440135,
"volume": 640.2593213103911,
"volume_molar": 6.885235278273649,
"formula_full": "Li8 Cu8 P8 O32",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -370.84161143,
"energy_per_atom": -6.622171632678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.85761143,
"band_gap": 0.4106000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.074562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.081000Z",
"spacegroup": 61
},
{
"id": "mp-777779",
"created_at": "2022-09-04T14:45:05.331330Z",
"structure_string": "Li4 Mn1 Te3 O12\n1.0\n5.165296 -0.143613 -0.000257\n-0.136751 5.024420 -0.000033\n-0.000438 -0.000068 8.817417\nLi Mn Te O\n4 1 3 12\ndirect\n0.999907 0.999991 0.691866 Li\n0.999907 0.499957 0.866230 Li\n0.499985 0.999970 0.296476 Li\n0.499947 0.499942 0.180382 Li\n0.000201 0.000087 0.102150 Mn\n0.499928 0.500011 0.598914 Te\n0.999919 0.500013 0.394497 Te\n0.500127 0.999971 0.925676 Te\n0.152697 0.259141 0.249826 O\n0.147487 0.284558 0.557745 O\n0.192361 0.211715 0.946781 O\n0.332943 0.702950 0.417682 O\n0.312138 0.805748 0.093052 O\n0.316025 0.781501 0.777420 O\n0.683931 0.218512 0.777385 O\n0.688087 0.194213 0.093051 O\n0.666877 0.297078 0.417649 O\n0.807832 0.788327 0.946756 O\n0.852316 0.715426 0.557745 O\n0.847385 0.740890 0.249797 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.7747176005857215,
"density_atomic": 0.08746538990709032,
"volume": 228.66187438534146,
"volume_molar": 6.885169969969825,
"formula_full": "Li4 Mn1 Te3 O12",
"formula_reduced": "Li4Mn(TeO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -122.27626475,
"energy_per_atom": -6.1138132375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.36426475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0023699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.277000Z",
"spacegroup": 3
},
{
"id": "mp-755919",
"created_at": "2022-09-04T14:39:12.764847Z",
"structure_string": "Li2 Fe6 O4 F12\n1.0\n5.178852 0.000000 0.000000\n0.033655 7.151582 0.000000\n0.107047 1.450097 7.408641\nLi Fe O F\n2 6 4 12\ndirect\n0.213877 0.160794 0.163120 Li\n0.786123 0.839206 0.836880 Li\n0.286222 0.661313 0.178561 Fe\n0.757961 0.831872 0.324456 Fe\n0.260196 0.682643 0.680075 Fe\n0.739804 0.317357 0.319925 Fe\n0.242039 0.168128 0.675544 Fe\n0.713778 0.338687 0.821439 Fe\n0.596380 0.577181 0.299631 O\n0.115400 0.922192 0.689232 O\n0.884600 0.077808 0.310768 O\n0.403620 0.422819 0.700369 O\n0.423274 0.920604 0.191441 F\n0.958529 0.803542 0.091534 F\n0.095689 0.687026 0.425670 F\n0.083018 0.427749 0.193140 F\n0.574778 0.313842 0.069639 F\n0.592145 0.797725 0.569866 F\n0.407855 0.202275 0.430134 F\n0.425222 0.686158 0.930361 F\n0.916982 0.572251 0.806860 F\n0.904311 0.312974 0.574330 F\n0.041471 0.196458 0.908466 F\n0.576726 0.079396 0.808559 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.8786967049566,
"density_atomic": 0.08746555743794944,
"volume": 274.39372368976535,
"volume_molar": 6.885156782167973,
"formula_full": "Li2 Fe6 O4 F12",
"formula_reduced": "LiFe3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -155.35376397000002,
"energy_per_atom": -6.473073498750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.52576397,
"band_gap": 1.4592999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.005000Z",
"spacegroup": 2
},
{
"id": "mp-726398",
"created_at": "2022-09-04T14:40:20.552461Z",
"structure_string": "Ca6 Y2 Mn6 B8 O30\n1.0\n6.036106 0.000000 0.000000\n0.000000 10.643873 0.000000\n0.000000 5.272482 9.253562\nCa Y Mn B O\n6 2 6 8 30\ndirect\n0.500000 0.848792 0.263607 Ca\n0.000000 0.686925 0.137590 Ca\n0.500000 0.262860 0.890181 Ca\n0.000000 0.178277 0.686494 Ca\n0.000000 0.333318 0.332039 Ca\n0.000000 0.134918 0.175221 Ca\n0.500000 0.894367 0.848325 Y\n0.500000 0.664883 0.666986 Y\n0.250869 0.000216 0.497891 Mn\n0.252353 0.498569 0.501255 Mn\n0.747647 0.498569 0.501255 Mn\n0.252017 0.502860 0.999705 Mn\n0.747983 0.502860 0.999705 Mn\n0.749131 0.000216 0.497891 Mn\n0.000000 0.785508 0.769848 B\n0.257599 0.997805 0.997749 B\n0.742401 0.997805 0.997749 B\n0.000000 0.765742 0.453155 B\n0.000000 0.452594 0.782040 B\n0.500000 0.547682 0.220733 B\n0.500000 0.231282 0.550518 B\n0.500000 0.220726 0.231588 B\n0.205528 0.832927 0.699221 O\n0.794472 0.832927 0.699221 O\n0.500000 0.898682 0.476289 O\n0.000000 0.689206 0.915125 O\n0.000000 0.912628 0.399977 O\n0.500000 0.632885 0.899877 O\n0.204435 0.694239 0.479754 O\n0.795565 0.694239 0.479754 O\n0.204914 0.480908 0.826141 O\n0.795086 0.480908 0.826141 O\n0.275768 0.849504 0.055195 O\n0.724232 0.849504 0.055195 O\n0.500000 0.473596 0.626163 O\n0.500000 0.596478 0.319669 O\n0.000000 0.396416 0.690814 O\n0.000000 0.522967 0.384067 O\n0.701398 0.522397 0.173216 O\n0.298602 0.522397 0.173216 O\n0.700847 0.303478 0.522980 O\n0.299153 0.303478 0.522980 O\n0.274266 0.079191 0.848749 O\n0.725734 0.079191 0.848749 O\n0.000000 0.384256 0.091157 O\n0.500000 0.081395 0.604609 O\n0.500000 0.320104 0.084587 O\n0.000000 0.094427 0.521621 O\n0.700859 0.172392 0.304440 O\n0.299141 0.172392 0.304440 O\n0.266955 0.060059 0.082563 O\n0.733045 0.060059 0.082563 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ca",
"Y",
"Mn",
"B",
"O"
],
"chemical_system": "B-Ca-Mn-O-Y",
"density": 3.671164861579384,
"density_atomic": 0.0874657174128025,
"volume": 594.5186472841835,
"volume_molar": 6.885144189211817,
"formula_full": "Ca6 Y2 Mn6 B8 O30",
"formula_reduced": "Ca3YMn3B4O15",
"formula_anonymous": "AB3C3D4E15",
"energy": -434.06917661,
"energy_per_atom": -8.347484165576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.45117661,
"band_gap": 1.0985,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9996004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.379000Z",
"spacegroup": 6
},
{
"id": "mp-831055",
"created_at": "2022-09-04T14:44:12.332799Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.449545 0.000000 0.000000\n0.000000 6.999415 0.000000\n0.000000 3.471975 8.505885\nLi Cr P O\n4 4 8 28\ndirect\n0.572674 0.200668 0.904606 Li\n0.072674 0.799332 0.595394 Li\n0.927326 0.200668 0.404606 Li\n0.427326 0.799332 0.095394 Li\n0.933696 0.303454 0.816358 Cr\n0.433696 0.696546 0.683642 Cr\n0.566304 0.303454 0.316358 Cr\n0.066304 0.696546 0.183642 Cr\n0.717854 0.527026 0.533567 P\n0.217854 0.472974 0.966433 P\n0.734365 0.936093 0.241866 P\n0.234365 0.063907 0.258134 P\n0.765635 0.936093 0.741866 P\n0.265635 0.063907 0.758134 P\n0.782146 0.527026 0.033567 P\n0.282146 0.472974 0.466433 P\n0.580579 0.494292 0.649648 O\n0.880156 0.520873 0.614063 O\n0.777008 0.375058 0.948462 O\n0.277008 0.624942 0.551538 O\n0.380156 0.479127 0.885937 O\n0.689886 0.753112 0.408329 O\n0.080579 0.505708 0.850352 O\n0.241256 0.875683 0.208814 O\n0.899179 0.884532 0.195065 O\n0.607687 0.955216 0.122991 O\n0.810114 0.753112 0.908329 O\n0.107687 0.044784 0.377009 O\n0.258744 0.875683 0.708814 O\n0.600821 0.884532 0.695065 O\n0.399179 0.115468 0.304935 O\n0.741256 0.124317 0.291186 O\n0.892313 0.955216 0.622991 O\n0.189886 0.246888 0.091671 O\n0.392313 0.044784 0.877009 O\n0.100821 0.115468 0.804935 O\n0.758744 0.124317 0.791186 O\n0.919421 0.494292 0.149648 O\n0.310114 0.246888 0.591671 O\n0.619844 0.520873 0.114063 O\n0.722992 0.375058 0.448462 O\n0.222992 0.624942 0.051538 O\n0.119844 0.479127 0.385937 O\n0.419421 0.505708 0.350352 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.07487523063483,
"density_atomic": 0.08746576574075442,
"volume": 503.05396205430264,
"volume_molar": 6.885140384924339,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.37303502,
"energy_per_atom": -7.781205341363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.14103502,
"band_gap": 0.7164000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9986367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.672000Z",
"spacegroup": 14
},
{
"id": "mp-1002568",
"created_at": "2022-09-04T14:41:32.606844Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n4.467299 -2.565619 1.721421\n1.483420 2.582863 -5.213456\n2.958866 5.170100 0.001499\nMg Mn O\n2 4 8\ndirect\n0.999917 0.500057 0.999987 Mg\n0.999993 0.499823 0.500100 Mg\n0.999901 0.000025 0.499299 Mn\n0.999950 0.000034 0.000665 Mn\n0.500055 0.000074 0.249910 Mn\n0.500093 0.000078 0.749913 Mn\n0.199019 0.211179 0.144719 O\n0.199799 0.209158 0.645711 O\n0.800246 0.790859 0.854323 O\n0.801020 0.788853 0.355314 O\n0.786579 0.235469 0.382149 O\n0.786591 0.235453 0.881948 O\n0.213400 0.764460 0.618092 O\n0.213409 0.764442 0.117889 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.112036503035952,
"density_atomic": 0.08746795050501557,
"volume": 160.05862626445344,
"volume_molar": 6.8849684086912255,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -111.20899719,
"energy_per_atom": -7.943499799285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.04099719,
"band_gap": 0.5051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9977781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.434000Z",
"spacegroup": 10
},
{
"id": "mp-696483",
"created_at": "2022-09-04T14:42:01.449830Z",
"structure_string": "Fe2 P6 H10 N2 O20\n1.0\n4.275431 6.106829 0.000000\n-4.275431 6.106829 0.000000\n0.000000 3.592049 8.757521\nFe P H N O\n2 6 10 2 20\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.277524 0.142907 0.704638 P\n0.857093 0.722476 0.795362 P\n0.722476 0.857093 0.295362 P\n0.142907 0.277524 0.204638 P\n0.875977 0.124023 0.750000 P\n0.124023 0.875977 0.250000 P\n0.679156 0.452728 0.259499 H\n0.547272 0.320844 0.240501 H\n0.320844 0.547272 0.740501 H\n0.452728 0.679156 0.759499 H\n0.565543 0.510090 0.656145 H\n0.489910 0.434457 0.843855 H\n0.434457 0.489910 0.343855 H\n0.510090 0.565543 0.156145 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.456401 0.543599 0.750000 N\n0.543599 0.456401 0.250000 N\n0.069063 0.094453 0.802842 O\n0.905547 0.930937 0.697158 O\n0.930937 0.905547 0.197158 O\n0.094453 0.069063 0.302842 O\n0.230758 0.345913 0.597591 O\n0.654087 0.769242 0.902409 O\n0.769242 0.654087 0.402409 O\n0.345913 0.230758 0.097591 O\n0.386198 0.974284 0.622022 O\n0.025716 0.613802 0.877978 O\n0.613802 0.025716 0.377978 O\n0.974284 0.386198 0.122022 O\n0.372861 0.144041 0.824130 O\n0.855959 0.627139 0.675870 O\n0.627139 0.855959 0.175870 O\n0.144041 0.372861 0.324130 O\n0.854622 0.291146 0.610292 O\n0.708854 0.145378 0.889708 O\n0.145378 0.708854 0.389708 O\n0.291146 0.854622 0.110292 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 2.3806198810822483,
"density_atomic": 0.0874687957089815,
"volume": 457.3059418021998,
"volume_molar": 6.884901879793039,
"formula_full": "Fe2 P6 H10 N2 O20",
"formula_reduced": "FeP3H5NO10",
"formula_anonymous": "ABC3D5E10",
"energy": -277.16638839,
"energy_per_atom": -6.92915970975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.19238839,
"band_gap": 2.4077,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0018186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.786000Z",
"spacegroup": 15
},
{
"id": "mp-1245654",
"created_at": "2022-09-04T14:41:35.767072Z",
"structure_string": "Co8 Sn2 N8\n1.0\n5.214128 0.805751 0.795829\n2.660727 5.631320 1.835395\n2.779414 4.787453 9.177809\nCo Sn N\n8 2 8\ndirect\n0.828120 0.571018 0.232371 Co\n0.171880 0.428982 0.767629 Co\n0.751846 0.209420 0.940476 Co\n0.248154 0.790580 0.059524 Co\n0.769663 0.485184 0.595448 Co\n0.230337 0.514816 0.404552 Co\n0.251755 0.944274 0.607518 Co\n0.748245 0.055726 0.392482 Co\n0.696432 0.890384 0.803914 Sn\n0.303568 0.109616 0.196086 Sn\n0.055351 0.625484 0.552523 N\n0.944649 0.374516 0.447477 N\n0.960370 0.811407 0.993499 N\n0.039630 0.188593 0.006501 N\n0.458196 0.478423 0.782919 N\n0.541804 0.521577 0.217081 N\n0.497779 0.906913 0.428570 N\n0.502221 0.093087 0.571430 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"Sn",
"N"
],
"chemical_system": "Co-N-Sn",
"density": 6.6244831123646915,
"density_atomic": 0.08747106862540337,
"volume": 205.7823264636833,
"volume_molar": 6.884722977136521,
"formula_full": "Co8 Sn2 N8",
"formula_reduced": "Co4SnN4",
"formula_anonymous": "AB4C4",
"energy": -129.10612735,
"energy_per_atom": -7.172562630555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.21812735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0182632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.001000Z",
"spacegroup": 2
},
{
"id": "mp-1199436",
"created_at": "2022-09-04T14:45:29.014390Z",
"structure_string": "Zn4 H24 C8\n1.0\n7.693348 0.000000 0.000000\n0.000000 7.653189 0.000000\n0.000000 4.513371 6.989987\nZn H C\n4 24 8\ndirect\n0.888305 0.751724 0.254480 Zn\n0.611695 0.751724 0.754480 Zn\n0.111695 0.248276 0.745520 Zn\n0.388305 0.248276 0.245520 Zn\n0.113558 0.875752 0.394420 H\n0.386442 0.875752 0.894420 H\n0.886442 0.124248 0.605580 H\n0.613558 0.124248 0.105580 H\n0.176822 0.945695 0.160807 H\n0.323178 0.945695 0.660807 H\n0.823178 0.054305 0.839193 H\n0.676822 0.054305 0.339193 H\n0.012658 0.092461 0.190157 H\n0.487342 0.092461 0.690157 H\n0.987342 0.907539 0.809843 H\n0.512658 0.907539 0.309843 H\n0.588857 0.645538 0.206967 H\n0.911143 0.645538 0.706967 H\n0.411143 0.354462 0.793033 H\n0.088857 0.354462 0.293033 H\n0.754523 0.495102 0.185207 H\n0.745477 0.495102 0.685207 H\n0.245477 0.504898 0.814793 H\n0.254523 0.504898 0.314793 H\n0.690299 0.435511 0.415529 H\n0.809701 0.435511 0.915529 H\n0.309701 0.564489 0.584471 H\n0.190299 0.564489 0.084471 H\n0.065822 0.935664 0.248975 C\n0.434178 0.935664 0.748975 C\n0.934178 0.064336 0.751025 C\n0.565822 0.064336 0.251025 C\n0.712469 0.562704 0.266463 C\n0.787531 0.562704 0.766463 C\n0.287531 0.437296 0.733537 C\n0.212469 0.437296 0.233537 C\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zn",
"H",
"C"
],
"chemical_system": "C-H-Zn",
"density": 1.5409139948804256,
"density_atomic": 0.0874718509249625,
"volume": 411.56097212213456,
"volume_molar": 6.884661404005362,
"formula_full": "Zn4 H24 C8",
"formula_reduced": "Zn(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -162.27750069,
"energy_per_atom": -4.5077083525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.27750069,
"band_gap": 4.1572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.719000Z",
"spacegroup": 14
},
{
"id": "mp-676467",
"created_at": "2022-09-04T14:42:22.023258Z",
"structure_string": "Na6 Al4 P4 O16 F6\n1.0\n10.446844 0.000000 0.000000\n0.000000 6.272121 0.000000\n0.000000 0.017870 6.281066\nNa Al P O F\n6 4 4 16 6\ndirect\n0.000000 0.854838 0.751911 Na\n0.500000 0.353512 0.247714 Na\n0.000000 0.233093 0.204677 Na\n0.000000 0.766517 0.219431 Na\n0.500000 0.750766 0.648412 Na\n0.500000 0.275783 0.725414 Na\n0.819701 0.495622 0.506790 Al\n0.319973 0.993537 0.006987 Al\n0.680027 0.993537 0.006987 Al\n0.180299 0.495622 0.506790 Al\n0.749490 0.004029 0.497696 P\n0.248813 0.503094 0.998146 P\n0.751187 0.503094 0.998146 P\n0.250510 0.004029 0.497696 P\n0.659502 0.008561 0.302172 O\n0.840528 0.196288 0.498283 O\n0.836113 0.802318 0.497811 O\n0.662708 0.005145 0.696745 O\n0.160244 0.510143 0.801014 O\n0.839756 0.510143 0.801014 O\n0.339661 0.695443 0.000312 O\n0.335159 0.301019 0.998485 O\n0.660339 0.695443 0.000312 O\n0.664841 0.301019 0.998485 O\n0.161677 0.502612 0.197307 O\n0.838323 0.502612 0.197307 O\n0.340498 0.008561 0.302172 O\n0.159472 0.196288 0.498283 O\n0.163887 0.802318 0.497811 O\n0.337292 0.005145 0.696745 O\n0.000000 0.505726 0.493695 F\n0.643691 0.495438 0.504514 F\n0.500000 0.006122 0.993312 F\n0.143773 0.995377 0.008771 F\n0.856227 0.995377 0.008771 F\n0.356309 0.495438 0.504514 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Na",
"Al",
"P",
"O",
"F"
],
"chemical_system": "Al-F-Na-O-P",
"density": 2.984665599762041,
"density_atomic": 0.08747211072269058,
"volume": 411.55974975989085,
"volume_molar": 6.884640956123442,
"formula_full": "Na6 Al4 P4 O16 F6",
"formula_reduced": "Na3Al2P2O8F3",
"formula_anonymous": "A2B2C3D3E8",
"energy": -245.74574738,
"energy_per_atom": -6.8262707605555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.98174738,
"band_gap": 5.0573,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.213000Z",
"spacegroup": 6
}
]
}