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=12121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12119",
"results": [
{
"id": "mp-768345",
"created_at": "2022-09-04T14:44:00.629726Z",
"structure_string": "Ba8 B8 O20\n1.0\n4.248233 0.000000 0.000000\n0.000000 11.025144 0.000000\n0.000000 3.682110 12.927258\nBa B O\n8 8 20\ndirect\n0.721500 0.584038 0.087255 Ba\n0.263402 0.895232 0.139908 Ba\n0.763402 0.104768 0.360092 Ba\n0.221500 0.415962 0.412745 Ba\n0.778500 0.584038 0.587255 Ba\n0.236598 0.895232 0.639908 Ba\n0.736598 0.104768 0.860092 Ba\n0.278500 0.415962 0.912745 Ba\n0.842625 0.174292 0.075723 B\n0.177304 0.304377 0.183117 B\n0.677304 0.695623 0.316883 B\n0.342625 0.825708 0.424277 B\n0.657375 0.174292 0.575723 B\n0.322696 0.304377 0.683117 B\n0.822696 0.695623 0.816883 B\n0.157375 0.825708 0.924277 B\n0.219336 0.734234 0.014217 O\n0.210226 0.418869 0.111572 O\n0.012698 0.200716 0.159988 O\n0.761876 0.050196 0.090464 O\n0.782610 0.723296 0.216743 O\n0.282610 0.276704 0.283257 O\n0.512698 0.799284 0.340012 O\n0.710226 0.581131 0.388428 O\n0.719336 0.265766 0.485783 O\n0.261876 0.949804 0.409536 O\n0.280664 0.734234 0.514217 O\n0.289774 0.418869 0.611572 O\n0.487302 0.200716 0.659988 O\n0.738124 0.050196 0.590464 O\n0.717390 0.723296 0.716743 O\n0.217390 0.276704 0.783257 O\n0.987302 0.799284 0.840012 O\n0.789774 0.581131 0.888428 O\n0.780664 0.265766 0.985783 O\n0.238124 0.949804 0.909536 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 4.127747562740748,
"density_atomic": 0.059457067522373,
"volume": 605.4789026797129,
"volume_molar": 10.128553275409923,
"formula_full": "Ba8 B8 O20",
"formula_reduced": "Ba2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -280.59822230000003,
"energy_per_atom": -7.7943950638888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.8582223,
"band_gap": 3.6927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.737000Z",
"spacegroup": 14
},
{
"id": "mp-1184271",
"created_at": "2022-09-04T14:44:00.760633Z",
"structure_string": "Er1 Tm1 In2\n1.0\n0.000000 3.741943 3.741943\n3.741943 0.000000 3.741943\n3.741943 3.741943 0.000000\nEr Tm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tm",
"In"
],
"chemical_system": "Er-In-Tm",
"density": 8.966293731922876,
"density_atomic": 0.03817143548867351,
"volume": 104.79040017205818,
"volume_molar": 15.776563503321565,
"formula_full": "Er1 Tm1 In2",
"formula_reduced": "ErTmIn2",
"formula_anonymous": "ABC2",
"energy": -16.24042928,
"energy_per_atom": -4.06010732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.24042928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.284000Z",
"spacegroup": 225
},
{
"id": "mp-1191720",
"created_at": "2022-09-04T14:44:00.610005Z",
"structure_string": "Tl4 Ag4 Te4 O12\n1.0\n-2.637234 5.655915 7.657970\n2.637234 -5.655915 7.657970\n2.637234 5.655915 -7.657970\nTl Ag Te O\n4 4 4 12\ndirect\n0.282068 0.395678 0.865973 Tl\n0.717932 0.583905 0.113610 Tl\n0.470295 0.083905 0.365973 Tl\n0.529705 0.895678 0.613610 Tl\n0.138470 0.757984 0.386179 Ag\n0.861530 0.247709 0.619514 Ag\n0.628196 0.747709 0.886179 Ag\n0.371804 0.257984 0.119514 Ag\n0.027955 0.911854 0.153231 Te\n0.972045 0.125276 0.883899 Te\n0.241377 0.625276 0.653231 Te\n0.758623 0.411854 0.383899 Te\n0.882210 0.746704 0.085963 O\n0.117790 0.203753 0.864494 O\n0.339259 0.703753 0.585963 O\n0.660741 0.246704 0.364494 O\n0.196785 0.853986 0.259891 O\n0.803215 0.063106 0.657201 O\n0.405905 0.563106 0.759891 O\n0.594095 0.353986 0.157201 O\n0.035432 0.275982 0.520294 O\n0.964568 0.484862 0.240551 O\n0.244312 0.984862 0.020294 O\n0.755688 0.775982 0.740551 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tl",
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te-Tl",
"density": 7.09201979069776,
"density_atomic": 0.05252741752270876,
"volume": 456.90424414305676,
"volume_molar": 11.464756966962055,
"formula_full": "Tl4 Ag4 Te4 O12",
"formula_reduced": "TlAgTeO3",
"formula_anonymous": "ABCD3",
"energy": -118.86115544999998,
"energy_per_atom": -4.95254814375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.61715545,
"band_gap": 2.2543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.647000Z",
"spacegroup": 45
},
{
"id": "mp-6873",
"created_at": "2022-09-04T14:44:00.614913Z",
"structure_string": "Ca2 Al2 Si2 O8 F2\n1.0\n4.290638 3.263525 0.000000\n-4.290638 3.263525 0.000000\n0.000000 2.990891 6.372441\nCa Al Si O F\n2 2 2 8 2\ndirect\n0.835633 0.164367 0.750000 Ca\n0.164367 0.835633 0.250000 Ca\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.185463 0.814537 0.750000 Si\n0.814537 0.185463 0.250000 Si\n0.197520 0.608793 0.611202 O\n0.391207 0.802480 0.888798 O\n0.802480 0.391207 0.388798 O\n0.608793 0.197520 0.111202 O\n0.260756 0.131729 0.594993 O\n0.739244 0.868271 0.405007 O\n0.868271 0.739244 0.905007 O\n0.131729 0.260756 0.094993 O\n0.567778 0.432222 0.750000 F\n0.432222 0.567778 0.250000 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si",
"density": 3.315113816018456,
"density_atomic": 0.08965517138850838,
"volume": 178.46154050240108,
"volume_molar": 6.717003232199378,
"formula_full": "Ca2 Al2 Si2 O8 F2",
"formula_reduced": "CaAlSiO4F",
"formula_anonymous": "ABCDE4",
"energy": -122.50584469,
"energy_per_atom": -7.656615293125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.08584469,
"band_gap": 4.980499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.994000Z",
"spacegroup": 15
},
{
"id": "mp-1233606",
"created_at": "2022-09-04T14:44:00.617430Z",
"structure_string": "Sr4 Mg1 Mn2 Ga2 O10\n1.0\n0.000824 0.024998 5.780629\n-0.001565 5.768677 0.022498\n-8.438045 2.898920 2.900042\nSr Mg Mn Ga O\n4 1 2 2 10\ndirect\n0.084991 0.616545 0.816781 Sr\n0.901433 0.374779 0.211210 Sr\n0.597414 0.067161 0.816923 Sr\n0.387103 0.913692 0.211244 Sr\n0.969398 0.468938 0.561502 Mg\n0.489402 0.484384 0.025524 Mn\n0.984650 0.990058 0.025471 Mn\n0.623513 0.730467 0.494529 Ga\n0.381912 0.274146 0.494597 Ga\n0.249801 0.250155 0.999805 O\n0.246125 0.746325 0.007420 O\n0.752529 0.252764 0.994274 O\n0.742222 0.742332 0.015170 O\n0.724886 0.662940 0.673236 O\n0.361986 0.311527 0.296234 O\n0.102130 0.162990 0.673435 O\n0.841389 0.892048 0.296138 O\n0.301884 0.644054 0.500414 O\n0.697708 0.355172 0.500380 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Mn-O-Sr",
"density": 4.6275852972173945,
"density_atomic": 0.06752846510125664,
"volume": 281.36282931220404,
"volume_molar": 8.9179292776313,
"formula_full": "Sr4 Mg1 Mn2 Ga2 O10",
"formula_reduced": "Sr4MgMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -129.80815616,
"energy_per_atom": -6.832008218947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.60215616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.4444767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.214000Z",
"spacegroup": 5
},
{
"id": "mp-1209227",
"created_at": "2022-09-04T14:44:00.622655Z",
"structure_string": "Rb1 Ca1 Br3\n1.0\n5.736690 0.000000 0.000000\n0.000000 5.736690 0.000000\n0.000000 0.000000 5.736690\nRb Ca Br\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.212657664168919,
"density_atomic": 0.026484138975271684,
"volume": 188.79224295977733,
"volume_molar": 22.73866922999796,
"formula_full": "Rb1 Ca1 Br3",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy": -19.19926974,
"energy_per_atom": -3.8398539479999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.59726974,
"band_gap": 4.0839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.198000Z",
"spacegroup": 221
},
{
"id": "mp-766096",
"created_at": "2022-09-04T14:44:00.636892Z",
"structure_string": "Li1 Co3 Sb1 P6 O24\n1.0\n7.639259 -4.281543 0.000000\n7.639259 4.281543 0.000000\n5.239601 0.000000 7.016870\nLi Co Sb P O\n1 3 1 6 24\ndirect\n0.989884 0.989884 0.989884 Li\n0.852196 0.852196 0.852196 Co\n0.643730 0.643730 0.643730 Co\n0.355988 0.355988 0.355988 Co\n0.143748 0.143748 0.143748 Sb\n0.967833 0.250719 0.540982 P\n0.540982 0.967833 0.250719 P\n0.250719 0.540982 0.967833 P\n0.743730 0.461460 0.040505 P\n0.461460 0.040505 0.743730 P\n0.040505 0.743730 0.461460 P\n0.863763 0.721233 0.490467 O\n0.721233 0.490467 0.863763 O\n0.942577 0.080406 0.728099 O\n0.490467 0.863763 0.721233 O\n0.785353 0.424768 0.562443 O\n0.983541 0.219038 0.372057 O\n0.728099 0.942577 0.080406 O\n0.562443 0.785353 0.424768 O\n0.424768 0.562443 0.785353 O\n0.789478 0.622649 0.012591 O\n0.920484 0.268878 0.059871 O\n0.622649 0.012591 0.789478 O\n0.372057 0.983541 0.219038 O\n0.080406 0.728099 0.942577 O\n0.219038 0.372057 0.983541 O\n0.571533 0.437690 0.223554 O\n0.437690 0.223554 0.571533 O\n0.268878 0.059871 0.920484 O\n0.012591 0.789478 0.622649 O\n0.223554 0.571533 0.437690 O\n0.508984 0.143935 0.275833 O\n0.059871 0.920484 0.268878 O\n0.275833 0.508984 0.143935 O\n0.143935 0.275833 0.508984 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Li",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-Li-O-P-Sb",
"density": 3.1666154269169313,
"density_atomic": 0.07625056632401922,
"volume": 459.01298426127056,
"volume_molar": 7.8978308625401015,
"formula_full": "Li1 Co3 Sb1 P6 O24",
"formula_reduced": "LiCo3Sb(PO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -251.83808986000005,
"energy_per_atom": -7.195373996000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.43608986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9942994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.965000Z",
"spacegroup": 146
},
{
"id": "mp-768404",
"created_at": "2022-09-04T14:44:00.649063Z",
"structure_string": "Li16 Ti4 Cr4 O24\n1.0\n-5.044491 0.000000 0.000000\n-2.485563 -4.402636 0.000000\n-1.032947 -1.335456 19.324914\nLi Ti Cr O\n16 4 4 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.501508 0.376783 0.875032 Li\n0.180402 0.410314 0.749604 Li\n0.500000 0.000000 0.000000 Li\n0.498895 0.873207 0.374974 Li\n0.492192 0.751090 0.750045 Li\n0.175142 0.909970 0.249426 Li\n0.507808 0.248910 0.249955 Li\n0.819398 0.331524 0.999913 Li\n0.175260 0.156126 0.499665 Li\n0.824740 0.843874 0.500335 Li\n0.180602 0.668476 0.000087 Li\n0.824858 0.090030 0.750574 Li\n0.501105 0.126793 0.625026 Li\n0.819598 0.589686 0.250396 Li\n0.498492 0.623217 0.124968 Li\n0.832040 0.455836 0.624720 Ti\n0.167721 0.295547 0.125215 Ti\n0.832279 0.704453 0.874785 Ti\n0.167960 0.544164 0.375280 Ti\n0.832497 0.955545 0.124871 Cr\n0.167116 0.794221 0.625246 Cr\n0.832884 0.205779 0.374754 Cr\n0.167503 0.044455 0.875129 Cr\n0.501484 0.459798 0.683178 O\n0.493709 0.788870 0.567821 O\n0.506922 0.960915 0.182232 O\n0.145481 0.347551 0.931108 O\n0.145868 0.503587 0.568762 O\n0.497885 0.290315 0.066758 O\n0.854616 0.396628 0.817680 O\n0.146565 0.853538 0.431790 O\n0.140744 0.998552 0.069071 O\n0.146468 0.753163 0.819063 O\n0.859716 0.751050 0.681234 O\n0.853474 0.902123 0.319117 O\n0.146526 0.097877 0.680883 O\n0.140284 0.248950 0.318766 O\n0.853532 0.246837 0.180937 O\n0.859256 0.001448 0.930929 O\n0.853435 0.146462 0.568210 O\n0.145384 0.603372 0.182320 O\n0.502115 0.709685 0.933242 O\n0.854132 0.496413 0.431238 O\n0.854519 0.652449 0.068892 O\n0.493078 0.039085 0.817768 O\n0.506291 0.211130 0.432179 O\n0.498516 0.540202 0.316822 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.460818529714931,
"density_atomic": 0.1118390670280822,
"volume": 429.18812965372337,
"volume_molar": 5.384648602699692,
"formula_full": "Li16 Ti4 Cr4 O24",
"formula_reduced": "Li4TiCrO6",
"formula_anonymous": "ABC4D6",
"energy": -344.35518555,
"energy_per_atom": -7.174066365624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.87118555,
"band_gap": 0.9031000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.995849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.523000Z",
"spacegroup": 15
},
{
"id": "mp-1226388",
"created_at": "2022-09-04T14:44:00.661556Z",
"structure_string": "Cr4 Cd2 Se6 S2\n1.0\n-3.788389 3.810371 5.374114\n3.788389 -3.810371 5.374114\n3.788389 3.810371 -5.374114\nCr Cd Se S\n4 2 6 2\ndirect\n0.629716 0.379223 0.749507 Cr\n0.629716 0.880208 0.250493 Cr\n0.633745 0.375018 0.258727 Cr\n0.116290 0.375018 0.741273 Cr\n0.251991 0.751991 0.500000 Cd\n0.989020 0.989020 0.000000 Cd\n0.860770 0.138828 0.721942 Se\n0.416886 0.138828 0.278058 Se\n0.392738 0.609328 0.216590 Se\n0.392738 0.176148 0.783410 Se\n0.390411 0.611252 0.779159 Se\n0.832093 0.611252 0.220841 Se\n0.856943 0.142539 0.285596 S\n0.856943 0.571347 0.714404 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Cd",
"Se",
"S"
],
"chemical_system": "Cd-Cr-S-Se",
"density": 5.194500832462983,
"density_atomic": 0.04511690914128817,
"volume": 310.3049447859467,
"volume_molar": 13.34785754303571,
"formula_full": "Cr4 Cd2 Se6 S2",
"formula_reduced": "Cr2CdSe3S",
"formula_anonymous": "ABC2D3",
"energy": -81.79680809999999,
"energy_per_atom": -5.84262915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.9588081,
"band_gap": 0.694,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.986000Z",
"spacegroup": 44
},
{
"id": "mp-574250",
"created_at": "2022-09-04T14:44:00.664884Z",
"structure_string": "In1 Si1 Te3\n1.0\n3.694514 -6.399085 0.000000\n3.694514 6.399085 0.000000\n0.000000 0.000000 5.196314\nIn Si Te\n1 1 3\ndirect\n0.333333 0.666667 0.463819 In\n0.000000 0.000000 0.275353 Si\n0.356073 0.300109 0.267006 Te\n0.699891 0.055964 0.267006 Te\n0.944036 0.643927 0.267006 Te\n",
"nsites": 5,
"nelements": 3,
"elements": [
"In",
"Si",
"Te"
],
"chemical_system": "In-Si-Te",
"density": 3.5529523916390904,
"density_atomic": 0.020350234898020826,
"volume": 245.69740963954564,
"volume_molar": 29.592487704334495,
"formula_full": "In1 Si1 Te3",
"formula_reduced": "InSiTe3",
"formula_anonymous": "ABC3",
"energy": -18.17989637,
"energy_per_atom": -3.6359792740000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.91389637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8895683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.265000Z",
"spacegroup": 143
},
{
"id": "mp-1029743",
"created_at": "2022-09-04T14:44:00.659147Z",
"structure_string": "Ba16 Ge16 N32\n1.0\n5.593084 0.000000 0.000000\n0.000000 11.223424 0.000000\n0.000000 0.000000 16.662798\nBa Ge N\n16 16 32\ndirect\n0.754951 0.019798 0.433937 Ba\n0.254951 0.480202 0.566063 Ba\n0.245049 0.519798 0.066063 Ba\n0.745049 0.980202 0.933937 Ba\n0.245049 0.980202 0.566063 Ba\n0.745049 0.519798 0.433937 Ba\n0.754951 0.480202 0.933937 Ba\n0.254951 0.019798 0.066063 Ba\n0.836941 0.267337 0.314120 Ba\n0.336941 0.232663 0.685880 Ba\n0.163059 0.767337 0.185880 Ba\n0.663059 0.732663 0.814120 Ba\n0.163059 0.732663 0.685880 Ba\n0.663059 0.767337 0.314120 Ba\n0.836941 0.232663 0.814120 Ba\n0.336941 0.267337 0.185880 Ba\n0.755094 0.009240 0.187951 Ge\n0.255094 0.490760 0.812049 Ge\n0.244906 0.509240 0.312049 Ge\n0.744906 0.990760 0.687951 Ge\n0.244906 0.990760 0.812049 Ge\n0.744906 0.509240 0.187951 Ge\n0.755094 0.490760 0.687951 Ge\n0.255094 0.009240 0.312049 Ge\n0.805976 0.262542 0.062785 Ge\n0.305976 0.237458 0.937215 Ge\n0.194024 0.762542 0.437215 Ge\n0.694024 0.737458 0.562785 Ge\n0.194024 0.737458 0.937215 Ge\n0.694024 0.762542 0.062785 Ge\n0.805976 0.237458 0.562785 Ge\n0.305976 0.262542 0.437215 Ge\n0.564087 0.474698 0.281286 N\n0.064087 0.025302 0.718714 N\n0.435913 0.974698 0.218714 N\n0.935913 0.525302 0.781286 N\n0.435913 0.525302 0.718714 N\n0.935913 0.974698 0.281286 N\n0.564087 0.025302 0.781286 N\n0.064087 0.474698 0.218714 N\n0.620370 0.291664 0.475064 N\n0.120370 0.208336 0.524936 N\n0.379630 0.791664 0.024936 N\n0.879630 0.708336 0.975064 N\n0.379630 0.708336 0.524936 N\n0.879630 0.791664 0.475064 N\n0.620370 0.208336 0.975064 N\n0.120370 0.291664 0.024936 N\n0.677861 0.412896 0.096553 N\n0.177861 0.087104 0.903447 N\n0.322139 0.912896 0.403447 N\n0.822139 0.587104 0.596553 N\n0.322139 0.587104 0.903447 N\n0.822139 0.912896 0.096553 N\n0.677861 0.087104 0.596553 N\n0.177861 0.412896 0.403447 N\n0.825769 0.168359 0.157421 N\n0.325769 0.331641 0.842579 N\n0.174231 0.668359 0.342579 N\n0.674231 0.831641 0.657421 N\n0.174231 0.831641 0.842579 N\n0.674231 0.668359 0.157421 N\n0.825769 0.331641 0.657421 N\n0.325769 0.168359 0.342579 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"N"
],
"chemical_system": "Ba-Ge-N",
"density": 6.044851396887332,
"density_atomic": 0.06118646073024204,
"volume": 1045.9830367074549,
"volume_molar": 9.842276686913344,
"formula_full": "Ba16 Ge16 N32",
"formula_reduced": "BaGeN2",
"formula_anonymous": "ABC2",
"energy": -409.84293321,
"energy_per_atom": -6.40379583140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.29093321,
"band_gap": 3.7799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.139000Z",
"spacegroup": 61
},
{
"id": "mp-1044745",
"created_at": "2022-09-04T14:44:00.670928Z",
"structure_string": "Ba1 Ca1 Mo4 O8\n1.0\n2.920190 -5.057917 0.000000\n2.920190 5.057917 0.000000\n0.000000 0.000000 7.579887\nBa Ca Mo O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.730211 Mo\n0.666667 0.333333 0.730211 Mo\n0.333333 0.666667 0.269789 Mo\n0.666667 0.333333 0.269789 Mo\n0.304850 0.304850 0.701005 O\n0.695150 0.000000 0.701005 O\n0.000000 0.695150 0.701005 O\n0.695150 0.695150 0.298995 O\n0.000000 0.304850 0.298995 O\n0.304850 0.000000 0.298995 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mo",
"O"
],
"chemical_system": "Ba-Ca-Mo-O",
"density": 5.110857252179079,
"density_atomic": 0.06252482732249451,
"volume": 223.9110542087532,
"volume_molar": 9.631599186893586,
"formula_full": "Ba1 Ca1 Mo4 O8",
"formula_reduced": "BaCa(MoO2)4",
"formula_anonymous": "ABC4D8",
"energy": -112.02467691,
"energy_per_atom": -8.001762636428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.72067691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9991672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.513000Z",
"spacegroup": 162
}
]
}