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=formation_energy_per_atom&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=102",
"results": [
{
"id": "mp-555728",
"created_at": "2022-09-04T14:40:28.221922Z",
"structure_string": "H24 C12 S4 N12 O8 F12\n1.0\n8.029269 0.000000 0.000000\n0.000000 8.995858 0.000000\n0.000000 0.000000 12.237402\nH C S N O F\n24 12 4 12 8 12\ndirect\n0.734266 0.883090 0.764079 H\n0.482792 0.095230 0.264507 H\n0.234266 0.116910 0.735921 H\n0.017208 0.095230 0.764507 H\n0.765734 0.616910 0.264079 H\n0.265734 0.383090 0.235921 H\n0.169321 0.016356 0.854405 H\n0.517208 0.904770 0.735493 H\n0.169321 0.483644 0.854405 H\n0.830679 0.516356 0.145595 H\n0.330679 0.483644 0.354405 H\n0.830679 0.983644 0.145595 H\n0.982792 0.595230 0.235493 H\n0.669321 0.983644 0.645595 H\n0.330679 0.016356 0.354405 H\n0.517208 0.595230 0.735493 H\n0.234266 0.383090 0.735921 H\n0.765734 0.883090 0.264079 H\n0.265734 0.116910 0.235921 H\n0.982792 0.904770 0.235493 H\n0.734266 0.616910 0.764079 H\n0.669321 0.516356 0.645595 H\n0.017208 0.404770 0.764507 H\n0.482792 0.404770 0.264507 H\n0.640910 0.889210 0.698747 C\n0.640910 0.610790 0.698747 C\n0.620001 0.250000 0.945291 C\n0.359090 0.110790 0.301253 C\n0.359090 0.389210 0.301253 C\n0.859090 0.610790 0.198747 C\n0.859090 0.889210 0.198747 C\n0.140910 0.389210 0.801253 C\n0.379999 0.750000 0.054709 C\n0.879999 0.250000 0.445291 C\n0.140910 0.110790 0.801253 C\n0.120001 0.750000 0.554709 C\n0.604699 0.750000 0.507338 S\n0.395301 0.250000 0.492662 S\n0.895301 0.750000 0.007338 S\n0.104699 0.250000 0.992662 S\n0.617907 0.250000 0.515033 N\n0.302958 0.750000 0.571542 N\n0.697042 0.250000 0.428458 N\n0.382093 0.750000 0.484967 N\n0.197042 0.750000 0.071542 N\n0.850445 0.750000 0.136000 N\n0.649555 0.750000 0.636000 N\n0.802958 0.250000 0.928458 N\n0.350445 0.250000 0.364000 N\n0.149555 0.250000 0.864000 N\n0.117907 0.750000 0.984967 N\n0.882093 0.250000 0.015033 N\n0.652261 0.610472 0.458834 O\n0.347739 0.110472 0.541166 O\n0.347739 0.389528 0.541166 O\n0.152261 0.110472 0.041166 O\n0.847739 0.610472 0.958834 O\n0.652261 0.889528 0.458834 O\n0.847739 0.889528 0.958834 O\n0.152261 0.389528 0.041166 O\n0.058659 0.872289 0.604723 F\n0.558659 0.127711 0.895277 F\n0.441341 0.627711 0.104723 F\n0.058659 0.627711 0.604723 F\n0.930855 0.250000 0.550365 F\n0.941341 0.127711 0.395277 F\n0.941341 0.372289 0.395277 F\n0.569145 0.250000 0.050365 F\n0.441341 0.872289 0.104723 F\n0.069145 0.750000 0.449635 F\n0.430855 0.750000 0.949635 F\n0.558659 0.372289 0.895277 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.5416703412995072,
"density_atomic": 0.08145629827735348,
"volume": 883.9095505524276,
"volume_molar": 7.393094072965354,
"formula_full": "H24 C12 S4 N12 O8 F12",
"formula_reduced": "H6C3SN3O2F3",
"formula_anonymous": "AB2C3D3E3F6",
"energy": -422.2208682,
"energy_per_atom": -5.8641787249999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.8488682,
"band_gap": 2.1838,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.876000Z",
"spacegroup": 62
},
{
"id": "mp-1037905",
"created_at": "2022-09-04T14:40:28.223924Z",
"structure_string": "Ba1 Ca1 Mg30 O32\n1.0\n8.683696 -0.000000 0.000000\n0.000000 8.698518 0.000000\n0.000000 0.000000 8.698518\nBa Ca Mg O\n1 1 30 32\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ca\n-0.000000 0.000000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.245693 0.245693 Mg\n-0.000000 0.245693 0.754307 Mg\n-0.000000 0.754307 0.245693 Mg\n-0.000000 0.754307 0.754307 Mg\n0.500000 0.249712 0.249712 Mg\n0.500000 0.249712 0.750288 Mg\n0.500000 0.750288 0.249712 Mg\n0.500000 0.750288 0.750288 Mg\n0.253384 0.000000 0.252639 Mg\n0.253384 0.000000 0.747361 Mg\n0.257430 0.500000 0.242729 Mg\n0.257430 0.500000 0.757271 Mg\n0.746616 0.000000 0.252639 Mg\n0.746616 0.000000 0.747361 Mg\n0.742570 0.500000 0.242729 Mg\n0.742570 0.500000 0.757271 Mg\n0.253384 0.252639 0.000000 Mg\n0.257430 0.242729 0.500000 Mg\n0.253384 0.747361 0.000000 Mg\n0.257430 0.757271 0.500000 Mg\n0.746616 0.252639 0.000000 Mg\n0.742570 0.242729 0.500000 Mg\n0.746616 0.747361 0.000000 Mg\n0.742570 0.757271 0.500000 Mg\n0.262595 0.000000 0.000000 O\n0.258093 0.000000 0.500000 O\n0.258093 0.500000 0.000000 O\n0.279042 0.500000 0.500000 O\n0.737405 0.000000 0.000000 O\n0.741907 0.000000 0.500000 O\n0.741907 0.500000 0.000000 O\n0.720958 0.500000 0.500000 O\n0.249663 0.250345 0.250345 O\n0.249663 0.250345 0.749655 O\n0.249663 0.749655 0.250345 O\n0.249663 0.749655 0.749655 O\n0.750337 0.250345 0.250345 O\n0.750337 0.250345 0.749655 O\n0.750337 0.749655 0.250345 O\n0.750337 0.749655 0.749655 O\n-0.000000 0.000000 0.257621 O\n-0.000000 0.000000 0.742379 O\n-0.000000 0.500000 0.222203 O\n-0.000000 0.500000 0.777797 O\n0.500000 0.000000 0.250940 O\n0.500000 0.000000 0.749060 O\n0.500000 0.500000 0.244357 O\n0.500000 0.500000 0.755643 O\n-0.000000 0.257621 0.000000 O\n-0.000000 0.222203 0.500000 O\n-0.000000 0.742379 0.000000 O\n-0.000000 0.777797 0.500000 O\n0.500000 0.250940 0.000000 O\n0.500000 0.244357 0.500000 O\n0.500000 0.749060 0.000000 O\n0.500000 0.755643 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mg",
"O"
],
"chemical_system": "Ba-Ca-Mg-O",
"density": 3.5850420495533837,
"density_atomic": 0.09740580273440953,
"volume": 657.0450445801971,
"volume_molar": 6.182527725191285,
"formula_full": "Ba1 Ca1 Mg30 O32",
"formula_reduced": "BaCaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -399.88503866,
"energy_per_atom": -6.2482037290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.90103866,
"band_gap": 4.0061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.856000Z",
"spacegroup": 123
},
{
"id": "mp-1047669",
"created_at": "2022-09-04T14:40:28.226132Z",
"structure_string": "V4 Zn2 O8\n1.0\n1.475706 -4.897101 0.000000\n1.475706 4.897101 0.000000\n0.000000 0.000000 10.054804\nV Zn O\n4 2 8\ndirect\n0.132456 0.867544 0.071891 V\n0.867544 0.132456 0.928109 V\n0.132456 0.867544 0.428109 V\n0.867544 0.132456 0.571891 V\n0.611205 0.388795 0.750000 Zn\n0.388795 0.611205 0.250000 Zn\n0.769227 0.230773 0.386788 O\n0.230773 0.769227 0.613212 O\n0.230773 0.769227 0.886788 O\n0.769227 0.230773 0.113212 O\n0.033175 0.966825 0.250000 O\n0.966825 0.033175 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 5.285580468891799,
"density_atomic": 0.09633531605001353,
"volume": 145.325728653153,
"volume_molar": 6.2512285285632325,
"formula_full": "V4 Zn2 O8",
"formula_reduced": "V2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -109.266232,
"energy_per_atom": -7.804730857142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.970232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.987000Z",
"spacegroup": 63
},
{
"id": "mp-1194435",
"created_at": "2022-09-04T14:40:28.237062Z",
"structure_string": "Ni4 H24 C8 N8 O16\n1.0\n-0.000304 -6.745163 -0.000240\n10.382247 0.000476 0.239019\n-0.039332 0.000319 8.966882\nNi H C N O\n4 24 8 8 16\ndirect\n0.238513 0.999803 0.750031 Ni\n0.261958 0.500033 0.750048 Ni\n0.738138 0.500173 0.250297 Ni\n0.761681 0.999987 0.249700 Ni\n0.364654 0.793534 0.890526 H\n0.864659 0.293600 0.390519 H\n0.864519 0.706360 0.109533 H\n0.364532 0.206250 0.609501 H\n0.635253 0.206491 0.109476 H\n0.135375 0.706356 0.609468 H\n0.135432 0.293613 0.890539 H\n0.635383 0.793734 0.390437 H\n0.001610 0.309692 0.243432 H\n0.501854 0.809399 0.743528 H\n0.001678 0.690470 0.256559 H\n0.501752 0.190356 0.756481 H\n0.998288 0.690412 0.756510 H\n0.498196 0.190477 0.256517 H\n0.998311 0.309571 0.743527 H\n0.498277 0.809657 0.243392 H\n0.056056 0.390515 0.394039 H\n0.556106 0.890416 0.894042 H\n0.055920 0.609471 0.106039 H\n0.556162 0.109550 0.605856 H\n0.943995 0.609429 0.605998 H\n0.443855 0.109573 0.105945 H\n0.943974 0.390442 0.894106 H\n0.443921 0.890566 0.393946 H\n0.941519 0.941307 0.970205 C\n0.441455 0.441301 0.470358 C\n0.441481 0.558696 0.029787 C\n0.941564 0.058696 0.529684 C\n0.058535 0.058702 0.029616 C\n0.558439 0.558702 0.529800 C\n0.558468 0.441307 0.970342 C\n0.058476 0.941305 0.470193 C\n0.940450 0.361391 0.328250 N\n0.440609 0.861202 0.828217 N\n0.940416 0.638677 0.171859 N\n0.440589 0.138572 0.671735 N\n0.059535 0.638633 0.671800 N\n0.559410 0.138737 0.171755 N\n0.059547 0.361347 0.828267 N\n0.559479 0.861429 0.328129 N\n0.501997 0.390950 0.351594 O\n0.002079 0.890864 0.851531 O\n0.501944 0.609055 0.148563 O\n0.002169 0.108984 0.648486 O\n0.497993 0.609061 0.648541 O\n0.997920 0.109148 0.148299 O\n0.497956 0.390946 0.851573 O\n0.997954 0.891013 0.351393 O\n0.791763 0.904283 0.046349 O\n0.291835 0.404214 0.546556 O\n0.291853 0.595800 0.953570 O\n0.791962 0.095836 0.453482 O\n0.208269 0.095693 0.953471 O\n0.708100 0.595838 0.453619 O\n0.708075 0.404246 0.046596 O\n0.208106 0.904134 0.546388 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O",
"density": 1.9119414924413038,
"density_atomic": 0.09553931813499533,
"volume": 628.0136929093536,
"volume_molar": 6.303311429845903,
"formula_full": "Ni4 H24 C8 N8 O16",
"formula_reduced": "NiH6C2(NO2)2",
"formula_anonymous": "AB2C2D4E6",
"energy": -383.55252642,
"energy_per_atom": -6.392542107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.50852642,
"band_gap": 2.8621,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.529000Z",
"spacegroup": 15
},
{
"id": "mp-755687",
"created_at": "2022-09-04T14:40:28.215373Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.954106 0.000000 0.000000\n-0.931473 5.936498 0.000000\n-0.973416 -1.201353 5.836590\nLi Fe O F\n3 4 3 9\ndirect\n0.851525 0.659598 0.409308 Li\n0.694451 0.400099 0.869104 Li\n0.120959 0.329112 0.598920 Li\n0.595199 0.126652 0.319396 Fe\n0.323923 0.635496 0.151103 Fe\n0.998338 0.001807 0.994024 Fe\n0.427919 0.882120 0.691324 Fe\n0.317168 0.950713 0.102285 O\n0.575295 0.823095 0.418529 O\n0.694260 0.053808 0.893654 O\n0.922072 0.682471 0.049311 F\n0.933930 0.105632 0.308651 F\n0.563392 0.408592 0.179282 F\n0.793511 0.390865 0.573911 F\n0.387269 0.174521 0.565179 F\n0.174851 0.566013 0.403453 F\n0.422233 0.601778 0.828752 F\n0.078944 0.881717 0.686667 F\n0.124758 0.325912 0.957148 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.728200189118769,
"density_atomic": 0.09209743319750528,
"volume": 206.30325233119166,
"volume_molar": 6.538880130443339,
"formula_full": "Li3 Fe4 O3 F9",
"formula_reduced": "Li3Fe4(OF3)3",
"formula_anonymous": "A3B3C4D9",
"energy": -118.68121838,
"energy_per_atom": -6.246379914736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.43821838,
"band_gap": 1.749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.174000Z",
"spacegroup": 1
},
{
"id": "mp-1344354",
"created_at": "2022-09-04T14:40:28.241394Z",
"structure_string": "Ca4 Sn8 O16\n1.0\n3.236916 0.000000 0.000000\n0.000000 10.858250 0.000000\n0.000000 0.000000 11.451291\nCa Sn O\n4 8 16\ndirect\n0.262537 0.750691 0.643105 Ca\n0.262537 0.250691 0.856895 Ca\n0.737463 0.750691 0.143105 Ca\n0.737463 0.250691 0.356895 Ca\n0.760394 0.581810 0.890563 Sn\n0.760394 0.081810 0.609437 Sn\n0.239606 0.081810 0.109437 Sn\n0.753867 0.428115 0.619864 Sn\n0.246133 0.428115 0.119864 Sn\n0.753867 0.928115 0.880136 Sn\n0.246133 0.928115 0.380136 Sn\n0.239606 0.581810 0.390563 Sn\n0.255674 0.875933 0.000741 O\n0.755011 0.109415 0.957715 O\n0.254693 0.989875 0.777631 O\n0.744326 0.875933 0.500741 O\n0.755011 0.609415 0.542285 O\n0.760582 0.264010 0.712268 O\n0.244989 0.109415 0.457715 O\n0.239418 0.264010 0.212268 O\n0.254693 0.489875 0.722369 O\n0.745307 0.989875 0.277631 O\n0.244989 0.609415 0.042285 O\n0.239418 0.764010 0.287732 O\n0.760582 0.764010 0.787732 O\n0.745307 0.489875 0.222369 O\n0.255674 0.375933 0.499259 O\n0.744326 0.375933 0.999259 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.635708012824866,
"density_atomic": 0.06956844791866684,
"volume": 402.48130923856564,
"volume_molar": 8.65642534822761,
"formula_full": "Ca4 Sn8 O16",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -180.84920421,
"energy_per_atom": -6.4589001503571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.85720421,
"band_gap": 1.4524000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.422000Z",
"spacegroup": 29
},
{
"id": "mp-1193765",
"created_at": "2022-09-04T14:40:28.249503Z",
"structure_string": "Fe2 S8 Br8 N10\n1.0\n9.123034 3.318607 0.000000\n-9.123034 3.318607 0.000000\n0.000000 0.179053 12.576517\nFe S Br N\n2 8 8 10\ndirect\n0.950053 0.547746 0.805079 Fe\n0.547746 0.950053 0.305079 Fe\n0.260004 0.373641 0.107850 S\n0.373641 0.260004 0.607850 S\n0.610877 0.474091 0.095564 S\n0.474091 0.610877 0.595564 S\n0.364116 0.300118 0.277196 S\n0.300118 0.364116 0.777196 S\n0.214325 0.058662 0.098086 S\n0.058662 0.214325 0.598086 S\n0.141313 0.587741 0.936332 Br\n0.587741 0.141313 0.436332 Br\n0.106709 0.638577 0.640499 Br\n0.638577 0.106709 0.140499 Br\n0.608508 0.198626 0.812057 Br\n0.198626 0.608508 0.312057 Br\n0.933887 0.769150 0.833504 Br\n0.769150 0.933887 0.333504 Br\n0.719584 0.945854 0.914818 N\n0.945854 0.719584 0.414818 N\n0.502343 0.536645 0.061394 N\n0.536645 0.502343 0.561394 N\n0.602508 0.464775 0.225511 N\n0.464775 0.602508 0.725511 N\n0.222063 0.066801 0.227843 N\n0.066801 0.222063 0.727843 N\n0.121341 0.137942 0.063967 N\n0.137942 0.121341 0.563967 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Fe",
"S",
"Br",
"N"
],
"chemical_system": "Br-Fe-N-S",
"density": 2.5021866445106684,
"density_atomic": 0.03676821403708339,
"volume": 761.5273336844696,
"volume_molar": 16.37865998584059,
"formula_full": "Fe2 S8 Br8 N10",
"formula_reduced": "FeS4Br4N5",
"formula_anonymous": "AB4C4D5",
"energy": -138.37341469,
"energy_per_atom": -4.9419076675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.49141469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1681652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.904000Z",
"spacegroup": 9
},
{
"id": "mp-10872",
"created_at": "2022-09-04T14:40:28.250319Z",
"structure_string": "Hf1 Al1 Au2\n1.0\n0.000000 3.311999 3.311999\n3.311999 0.000000 3.311999\n3.311999 3.311999 0.000000\nHf Al Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Au"
],
"chemical_system": "Al-Au-Hf",
"density": 13.698361966870792,
"density_atomic": 0.05505026383334984,
"volume": 72.66086883995588,
"volume_molar": 10.939349497452806,
"formula_full": "Hf1 Al1 Au2",
"formula_reduced": "HfAlAu2",
"formula_anonymous": "ABC2",
"energy": -22.25628547,
"energy_per_atom": -5.5640713675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.25628547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.743000Z",
"spacegroup": 225
},
{
"id": "mp-1175544",
"created_at": "2022-09-04T14:40:28.303157Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.049881 0.000000 0.000000\n-1.568822 5.723337 0.000000\n-1.956575 -0.557722 9.873243\nLi Mn Co O\n9 2 5 16\ndirect\n0.500624 0.125705 0.883522 Li\n0.000000 0.000000 0.000000 Li\n0.006090 0.256183 0.760687 Li\n0.499376 0.874295 0.116478 Li\n0.993910 0.743817 0.239313 Li\n0.497087 0.620864 0.374812 Li\n0.000000 0.500000 0.500000 Li\n0.502913 0.379136 0.625188 Li\n0.000000 0.500000 0.000000 Li\n0.000414 0.747125 0.753812 Mn\n0.999586 0.252875 0.246188 Mn\n0.495335 0.617250 0.879208 Co\n0.504665 0.382750 0.120792 Co\n0.497243 0.124059 0.373992 Co\n0.000000 0.000000 0.500000 Co\n0.502757 0.875941 0.626008 Co\n0.252188 0.803576 0.923343 O\n0.727039 0.683811 0.051407 O\n0.761642 0.933616 0.798814 O\n0.245141 0.524174 0.192461 O\n0.753675 0.422468 0.301181 O\n0.235286 0.297980 0.432006 O\n0.735221 0.176348 0.552303 O\n0.232155 0.038945 0.683660 O\n0.754859 0.475826 0.807539 O\n0.272961 0.316189 0.948593 O\n0.246325 0.577532 0.698819 O\n0.747812 0.196424 0.076657 O\n0.238358 0.066384 0.201186 O\n0.767845 0.961055 0.316340 O\n0.264779 0.823652 0.447697 O\n0.764714 0.702020 0.567994 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.207246772788696,
"density_atomic": 0.11213977736123149,
"volume": 285.35815526830993,
"volume_molar": 5.370209306374056,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.73710058,
"energy_per_atom": -6.523034393125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.21910058,
"band_gap": 1.0345999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.903000Z",
"spacegroup": 2
},
{
"id": "mp-1036059",
"created_at": "2022-09-04T14:40:28.317603Z",
"structure_string": "Y1 Mg14 Co1 O16\n1.0\n4.332147 0.000000 0.000000\n0.000000 8.641343 0.000000\n0.000000 0.000000 8.683162\nY Mg Co O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.269202 Mg\n0.500000 0.000000 0.730798 Mg\n0.500000 0.500000 0.254258 Mg\n0.500000 0.500000 0.745742 Mg\n0.500000 0.262094 0.000000 Mg\n0.500000 0.247098 0.500000 Mg\n0.500000 0.737906 0.000000 Mg\n0.500000 0.752902 0.500000 Mg\n0.000000 0.253203 0.262168 Mg\n0.000000 0.253203 0.737832 Mg\n0.000000 0.746797 0.262168 Mg\n0.000000 0.746797 0.737832 Mg\n0.000000 0.000000 0.500000 Co\n0.000000 0.260707 0.000000 O\n0.000000 0.265926 0.500000 O\n0.000000 0.739293 0.000000 O\n0.000000 0.734074 0.500000 O\n0.500000 0.249247 0.248932 O\n0.500000 0.249247 0.751068 O\n0.500000 0.750753 0.248932 O\n0.500000 0.750753 0.751068 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.251305 O\n0.000000 0.000000 0.748695 O\n0.000000 0.500000 0.248486 O\n0.000000 0.500000 0.751514 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Y",
"density": 3.8011739621176686,
"density_atomic": 0.09844363600526097,
"volume": 325.0591028381954,
"volume_molar": 6.11734897690915,
"formula_full": "Y1 Mg14 Co1 O16",
"formula_reduced": "YMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -208.46953564,
"energy_per_atom": -6.51467298875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.83953564,
"band_gap": 0.2598000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0024704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.950000Z",
"spacegroup": 47
},
{
"id": "mp-1027902",
"created_at": "2022-09-04T14:40:28.340501Z",
"structure_string": "La1 Mg14 Cu1\n1.0\n6.645150 0.231193 0.000000\n-3.122356 5.408079 0.000000\n0.000000 0.000000 10.195438\nLa Mg Cu\n1 14 1\ndirect\n0.119638 0.809818 0.125000 La\n0.162380 0.331190 0.625000 Mg\n0.168792 0.834395 0.625000 Mg\n0.619344 0.318409 0.125000 Mg\n0.665263 0.326083 0.625000 Mg\n0.619344 0.800934 0.125000 Mg\n0.665263 0.839179 0.625000 Mg\n0.344131 0.175491 0.378787 Mg\n0.344131 0.175491 0.871213 Mg\n0.344131 0.668640 0.378787 Mg\n0.344131 0.668640 0.871213 Mg\n0.867576 0.183788 0.344700 Mg\n0.867576 0.183788 0.905300 Mg\n0.826824 0.663413 0.389837 Mg\n0.826824 0.663413 0.860163 Mg\n0.214654 0.357326 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Cu"
],
"chemical_system": "Cu-La-Mg",
"density": 2.411211451355128,
"density_atomic": 0.04280841815143963,
"volume": 373.7582627650054,
"volume_molar": 14.067655428649557,
"formula_full": "La1 Mg14 Cu1",
"formula_reduced": "LaMg14Cu",
"formula_anonymous": "ABC14",
"energy": -31.04059753,
"energy_per_atom": -1.940037345625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.04059753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.212000Z",
"spacegroup": 38
},
{
"id": "mp-1178071",
"created_at": "2022-09-04T14:40:24.612708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.542476 0.000000 0.000000\n0.139233 6.226589 0.000000\n0.771768 2.574122 9.374314\nLi Fe F\n4 6 16\ndirect\n0.296806 0.213350 0.835530 Li\n0.797256 0.925831 0.834572 Li\n0.202744 0.074169 0.165428 Li\n0.703194 0.786650 0.164470 Li\n0.242313 0.863882 0.535998 Fe\n0.743966 0.606584 0.532155 Fe\n0.256034 0.393416 0.467845 Fe\n0.757687 0.136118 0.464002 Fe\n0.248557 0.643821 0.999213 Fe\n0.751443 0.356179 0.000787 Fe\n0.092147 0.430534 0.884927 F\n0.606012 0.661806 0.889532 F\n0.133530 0.931535 0.860591 F\n0.625130 0.178021 0.862445 F\n0.429040 0.112764 0.591218 F\n0.925711 0.312126 0.594266 F\n0.395649 0.549941 0.620377 F\n0.892281 0.850306 0.617397 F\n0.107719 0.149694 0.382603 F\n0.604351 0.450059 0.379623 F\n0.074289 0.687874 0.405734 F\n0.570960 0.887236 0.408782 F\n0.374870 0.821979 0.137555 F\n0.866470 0.068465 0.139409 F\n0.393988 0.338194 0.110468 F\n0.907853 0.569466 0.115073 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.4226041703647447,
"density_atomic": 0.08036738366062596,
"volume": 323.51432653067775,
"volume_molar": 7.4932646624782455,
"formula_full": "Li4 Fe6 F16",
"formula_reduced": "Li2Fe3F8",
"formula_anonymous": "A2B3C8",
"energy": -158.09934162,
"energy_per_atom": -6.080743908461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.17134162,
"band_gap": 1.7819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.481000Z",
"spacegroup": 2
}
]
}