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=is_theoretical&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=23",
"results": [
{
"id": "mp-20602",
"created_at": "2022-09-04T14:39:21.421364Z",
"structure_string": "U1 Fe2 Ge2\n1.0\n-2.016059 2.016059 4.759396\n2.016059 -2.016059 4.759396\n2.016059 2.016059 -4.759396\nU Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.630169 0.630169 0.000000 Ge\n0.369831 0.369831 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-U",
"density": 10.622702830539874,
"density_atomic": 0.06461772988476752,
"volume": 77.37814387655641,
"volume_molar": 9.319641483443096,
"formula_full": "U1 Fe2 Ge2",
"formula_reduced": "U(FeGe)2",
"formula_anonymous": "AB2C2",
"energy": -38.58894889,
"energy_per_atom": -7.717789777999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.58894889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.400000Z",
"spacegroup": 139
},
{
"id": "mp-1189067",
"created_at": "2022-09-04T14:39:21.429650Z",
"structure_string": "Tb2 Co17\n1.0\n4.152436 2.397410 4.064521\n-4.152436 2.397410 4.064521\n0.000000 -4.794820 4.064521\nTb Co\n2 17\ndirect\n0.655271 0.655271 0.655271 Tb\n0.344729 0.344729 0.344729 Tb\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.289235 0.710765 0.000000 Co\n0.710765 0.000000 0.289235 Co\n0.000000 0.289235 0.710765 Co\n0.289235 0.000000 0.710765 Co\n0.000000 0.710765 0.289235 Co\n0.710765 0.289235 0.000000 Co\n0.345013 0.345013 0.849801 Co\n0.345013 0.849801 0.345013 Co\n0.849801 0.345013 0.345013 Co\n0.654987 0.654987 0.150199 Co\n0.654987 0.150199 0.654987 Co\n0.150199 0.654987 0.654987 Co\n0.903558 0.903558 0.903558 Co\n0.096442 0.096442 0.096442 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Tb",
"Co"
],
"chemical_system": "Co-Tb",
"density": 9.02658286057038,
"density_atomic": 0.07826141912554739,
"volume": 242.77607296540452,
"volume_molar": 7.694903602935247,
"formula_full": "Tb2 Co17",
"formula_reduced": "Tb2Co17",
"formula_anonymous": "A2B17",
"energy": -131.88353981,
"energy_per_atom": -6.941238937368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.88353981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.6115098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.076000Z",
"spacegroup": 166
},
{
"id": "mp-1193515",
"created_at": "2022-09-04T14:39:21.430586Z",
"structure_string": "Co21 Ge2 B6\n1.0\n0.000000 5.227132 5.227132\n5.227132 0.000000 5.227132\n5.227132 5.227132 0.000000\nCo Ge B\n21 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.619411 0.619411 0.141766 Co\n0.619411 0.141766 0.619411 Co\n0.141766 0.619411 0.619411 Co\n0.619411 0.619411 0.619411 Co\n0.380589 0.380589 0.858234 Co\n0.380589 0.858234 0.380589 Co\n0.858234 0.380589 0.380589 Co\n0.380589 0.380589 0.380589 Co\n0.000000 0.000000 0.335572 Co\n0.664428 0.000000 0.335572 Co\n0.000000 0.664428 0.335572 Co\n0.664428 0.335572 0.000000 Co\n0.000000 0.335572 0.000000 Co\n0.000000 0.335572 0.664428 Co\n0.335572 0.664428 0.000000 Co\n0.335572 0.000000 0.664428 Co\n0.335572 0.000000 0.000000 Co\n0.000000 0.000000 0.664428 Co\n0.000000 0.664428 0.000000 Co\n0.664428 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Ge\n0.250000 0.250000 0.250000 Ge\n0.723531 0.723531 0.276469 B\n0.276469 0.723531 0.276469 B\n0.723531 0.276469 0.276469 B\n0.276469 0.276469 0.723531 B\n0.723531 0.276469 0.723531 B\n0.276469 0.723531 0.723531 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Co",
"Ge",
"B"
],
"chemical_system": "B-Co-Ge",
"density": 8.416280509340131,
"density_atomic": 0.10152607577740004,
"volume": 285.6409033634241,
"volume_molar": 5.931619747821026,
"formula_full": "Co21 Ge2 B6",
"formula_reduced": "Co21(GeB3)2",
"formula_anonymous": "A2B6C21",
"energy": -204.55853115,
"energy_per_atom": -7.053742453448276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.55853115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.7932638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.190000Z",
"spacegroup": 225
},
{
"id": "mp-1203303",
"created_at": "2022-09-04T14:39:21.115779Z",
"structure_string": "Cs8 Co8 P8 O32\n1.0\n0.000000 5.563542 0.000000\n-0.000354 0.000000 9.515912\n18.727050 0.000000 -0.121090\nCs Co P O\n8 8 8 32\ndirect\n0.257045 0.206627 0.503998 Cs\n0.757045 0.793373 0.996002 Cs\n0.742955 0.793373 0.496002 Cs\n0.242955 0.206627 0.003998 Cs\n0.767074 0.690141 0.749593 Cs\n0.267074 0.309859 0.750407 Cs\n0.232926 0.309859 0.250407 Cs\n0.732926 0.690141 0.249593 Cs\n0.242941 0.583801 0.587995 Co\n0.742941 0.416199 0.912005 Co\n0.757059 0.416199 0.412005 Co\n0.257059 0.583801 0.087995 Co\n0.775183 0.089091 0.667449 Co\n0.275183 0.910909 0.832551 Co\n0.224817 0.910909 0.332551 Co\n0.724817 0.089091 0.167449 Co\n0.745271 0.417284 0.596617 P\n0.245271 0.582716 0.903383 P\n0.254729 0.582716 0.403383 P\n0.754729 0.417284 0.096617 P\n0.773043 0.093527 0.845770 P\n0.273043 0.906473 0.654230 P\n0.226957 0.906473 0.154230 P\n0.726957 0.093527 0.345770 P\n0.249997 0.560899 0.484441 O\n0.749997 0.439101 0.015559 O\n0.750003 0.439101 0.515559 O\n0.250003 0.560899 0.984441 O\n0.293003 0.741224 0.387735 O\n0.793003 0.258776 0.112265 O\n0.706997 0.258776 0.612265 O\n0.206997 0.741224 0.887735 O\n0.463404 0.495316 0.369051 O\n0.963404 0.504684 0.130949 O\n0.536596 0.504684 0.630949 O\n0.036596 0.495316 0.869051 O\n0.485207 0.530247 0.868715 O\n0.985207 0.469753 0.631285 O\n0.514793 0.469753 0.131285 O\n0.014793 0.530247 0.368715 O\n0.752021 0.147414 0.767737 O\n0.252021 0.852586 0.732263 O\n0.247979 0.852586 0.232263 O\n0.747979 0.147414 0.267737 O\n0.303678 0.786493 0.102679 O\n0.803678 0.213507 0.397321 O\n0.696322 0.213507 0.897321 O\n0.196322 0.786493 0.602679 O\n0.605701 0.964475 0.858785 O\n0.105701 0.035525 0.641215 O\n0.394299 0.035525 0.141215 O\n0.894299 0.964475 0.358785 O\n0.036519 0.051538 0.863344 O\n0.536519 0.948462 0.636656 O\n0.963481 0.948462 0.136656 O\n0.463481 0.051538 0.363344 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Cs",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cs-O-P",
"density": 3.842928761187143,
"density_atomic": 0.05648289827504449,
"volume": 991.4505400786445,
"volume_molar": 10.661883408806462,
"formula_full": "Cs8 Co8 P8 O32",
"formula_reduced": "CsCoPO4",
"formula_anonymous": "ABCD4",
"energy": -398.31452481,
"energy_per_atom": -7.112759371607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.22652481,
"band_gap": 3.0972000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9994433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.262000Z",
"spacegroup": 14
},
{
"id": "mp-1102394",
"created_at": "2022-09-04T14:39:20.616795Z",
"structure_string": "Nb5 B6\n1.0\n1.583984 -11.464094 0.000000\n1.583984 11.464094 0.000000\n0.000000 0.000000 3.320282\nNb B\n5 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.614206 0.385794 0.000000 Nb\n0.385794 0.614206 0.000000 Nb\n0.805659 0.194341 0.500000 Nb\n0.194341 0.805659 0.500000 Nb\n0.918421 0.081579 0.500000 B\n0.081579 0.918421 0.500000 B\n0.727788 0.272212 0.000000 B\n0.272212 0.727788 0.000000 B\n0.539757 0.460243 0.500000 B\n0.460243 0.539757 0.500000 B\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Nb",
"B"
],
"chemical_system": "B-Nb",
"density": 7.290139120281004,
"density_atomic": 0.09122149587906392,
"volume": 120.5856130070828,
"volume_molar": 6.6016685014503595,
"formula_full": "Nb5 B6",
"formula_reduced": "Nb5B6",
"formula_anonymous": "A5B6",
"energy": -99.00790811,
"energy_per_atom": -9.00071891909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.00790811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.376000Z",
"spacegroup": 65
},
{
"id": "mp-1078277",
"created_at": "2022-09-04T14:39:21.515919Z",
"structure_string": "Mn2 Fe1 W1 O6\n1.0\n4.992650 -2.676149 0.000000\n4.992650 2.676149 0.000000\n3.558187 0.000000 4.407679\nMn Fe W O\n2 1 1 6\ndirect\n0.218114 0.218114 0.218114 Mn\n0.719996 0.719996 0.719996 Mn\n0.500112 0.500112 0.500112 Fe\n0.006368 0.006368 0.006368 W\n0.126831 0.791045 0.369463 O\n0.369463 0.126831 0.791045 O\n0.791045 0.369463 0.126831 O\n0.651240 0.889211 0.263768 O\n0.263768 0.651240 0.889211 O\n0.889211 0.263768 0.651240 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Mn-O-W",
"density": 6.281617391838394,
"density_atomic": 0.08490213944599541,
"volume": 117.7826620772119,
"volume_molar": 7.093037701164841,
"formula_full": "Mn2 Fe1 W1 O6",
"formula_reduced": "Mn2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -88.57442495000001,
"energy_per_atom": -8.857442495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.42242495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0030972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.373000Z",
"spacegroup": 146
},
{
"id": "mp-1203679",
"created_at": "2022-09-04T14:39:21.516590Z",
"structure_string": "La8 Si4 S20\n1.0\n0.000000 -8.216518 0.000000\n-8.648862 0.000000 1.037647\n-0.864683 0.000000 -12.464484\nLa Si S\n8 4 20\ndirect\n0.444276 0.512340 0.663438 La\n0.944276 0.487660 0.836562 La\n0.555724 0.487660 0.336562 La\n0.055724 0.512340 0.163438 La\n0.423342 0.743923 0.005517 La\n0.923342 0.256077 0.494483 La\n0.576658 0.256077 0.994483 La\n0.076658 0.743923 0.505517 La\n0.219391 0.045071 0.218268 Si\n0.719391 0.954929 0.281732 Si\n0.780609 0.954929 0.781732 Si\n0.280609 0.045071 0.718268 Si\n0.601264 0.525198 0.871665 S\n0.101264 0.474802 0.628335 S\n0.398736 0.474802 0.128335 S\n0.898736 0.525198 0.371665 S\n0.797978 0.942897 0.437302 S\n0.297978 0.057103 0.062698 S\n0.202022 0.057103 0.562698 S\n0.702022 0.942897 0.937302 S\n0.673486 0.756279 0.191673 S\n0.173486 0.243721 0.308327 S\n0.326514 0.243721 0.808327 S\n0.826514 0.756279 0.691673 S\n0.092500 0.682612 0.982934 S\n0.592500 0.317388 0.517066 S\n0.907500 0.317388 0.017066 S\n0.407500 0.682612 0.482934 S\n0.323423 0.831454 0.772934 S\n0.823423 0.168546 0.727066 S\n0.676577 0.168546 0.227066 S\n0.176577 0.831454 0.272934 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"Si",
"S"
],
"chemical_system": "La-S-Si",
"density": 3.4672138443754212,
"density_atomic": 0.03582855361274714,
"volume": 893.1423898902519,
"volume_molar": 16.80821622075593,
"formula_full": "La8 Si4 S20",
"formula_reduced": "La2SiS5",
"formula_anonymous": "AB2C5",
"energy": -200.931409,
"energy_per_atom": -6.27910653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.871409,
"band_gap": 2.3515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.541000Z",
"spacegroup": 14
},
{
"id": "mp-504742",
"created_at": "2022-09-04T14:39:21.540540Z",
"structure_string": "Pr16 Ga6 Co2\n1.0\n5.292949 -9.167657 0.000000\n5.292949 9.167657 0.000000\n0.000000 0.000000 7.032803\nPr Ga Co\n16 6 2\ndirect\n0.170399 0.829601 0.993633 Pr\n0.340797 0.170399 0.493633 Pr\n0.829601 0.659203 0.493633 Pr\n0.170399 0.340797 0.993633 Pr\n0.659203 0.829601 0.993633 Pr\n0.829601 0.170399 0.493633 Pr\n0.333333 0.666667 0.676392 Pr\n0.666667 0.333333 0.176392 Pr\n0.462450 0.537550 0.289632 Pr\n0.924900 0.462450 0.789632 Pr\n0.537550 0.075100 0.789632 Pr\n0.462450 0.924900 0.289632 Pr\n0.075100 0.537550 0.289632 Pr\n0.537550 0.462450 0.789632 Pr\n0.000000 0.000000 0.278269 Pr\n0.000000 0.000000 0.778269 Pr\n0.164493 0.835507 0.533075 Ga\n0.328985 0.164493 0.033075 Ga\n0.835507 0.671015 0.033075 Ga\n0.164493 0.328985 0.533075 Ga\n0.671015 0.835507 0.533075 Ga\n0.835507 0.164493 0.033075 Ga\n0.333333 0.666667 0.059318 Co\n0.666667 0.333333 0.559318 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Pr",
"density": 6.78972063401471,
"density_atomic": 0.0351638750505505,
"volume": 682.5186349769001,
"volume_molar": 17.125930379808132,
"formula_full": "Pr16 Ga6 Co2",
"formula_reduced": "Pr8Ga3Co",
"formula_anonymous": "AB3C8",
"energy": -116.3571561,
"energy_per_atom": -4.8482148375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.3571561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014866,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.481000Z",
"spacegroup": 186
},
{
"id": "mp-1197096",
"created_at": "2022-09-04T14:39:21.405631Z",
"structure_string": "Ti4 P8 H8 O36\n1.0\n6.394449 0.000000 0.000000\n0.000000 5.240312 0.000000\n0.000000 1.383100 23.486077\nTi P H O\n4 8 8 36\ndirect\n0.216045 0.272263 0.932488 Ti\n0.716045 0.727737 0.067512 Ti\n0.210841 0.758000 0.432884 Ti\n0.710841 0.242000 0.567116 Ti\n0.717513 0.249971 0.971852 P\n0.217513 0.750029 0.028148 P\n0.819140 0.204440 0.156203 P\n0.319140 0.795560 0.843797 P\n0.212705 0.231766 0.528255 P\n0.712705 0.768234 0.471745 P\n0.820294 0.713772 0.653905 P\n0.320294 0.286228 0.346095 P\n0.230408 0.327226 0.702347 H\n0.730408 0.672774 0.297653 H\n0.266476 0.042744 0.688034 H\n0.766476 0.957256 0.311966 H\n0.262686 0.841919 0.202562 H\n0.762686 0.158081 0.797438 H\n0.264396 0.542373 0.205230 H\n0.764396 0.457627 0.794770 H\n0.523812 0.269870 0.933819 O\n0.023812 0.730130 0.066181 O\n0.718003 0.467488 0.013202 O\n0.218003 0.532512 0.986798 O\n0.912429 0.271154 0.933397 O\n0.412429 0.728846 0.066603 O\n0.718781 0.993529 0.007245 O\n0.218781 0.006471 0.992755 O\n0.729854 0.454151 0.128970 O\n0.229854 0.545849 0.871030 O\n0.725752 0.981261 0.125572 O\n0.225752 0.018739 0.874428 O\n0.264942 0.807679 0.779011 O\n0.764942 0.192321 0.220989 O\n0.559194 0.802447 0.838430 O\n0.059194 0.197553 0.161570 O\n0.018137 0.235124 0.566264 O\n0.518137 0.764876 0.433736 O\n0.713203 0.010911 0.505828 O\n0.213203 0.989089 0.494172 O\n0.907795 0.764026 0.433251 O\n0.407795 0.235974 0.566749 O\n0.713755 0.532838 0.514179 O\n0.213755 0.467162 0.485821 O\n0.717393 0.945980 0.622392 O\n0.217393 0.054020 0.377608 O\n0.728415 0.471512 0.629999 O\n0.228415 0.528488 0.370001 O\n0.561046 0.279487 0.344667 O\n0.061046 0.720513 0.655333 O\n0.778632 0.723363 0.718912 O\n0.278632 0.276637 0.281088 O\n0.337292 0.192227 0.702735 O\n0.837292 0.807773 0.297265 O\n0.354650 0.692471 0.207976 O\n0.854650 0.307529 0.792024 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ti",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Ti",
"density": 2.159142594733741,
"density_atomic": 0.07115694165394533,
"volume": 786.9927894363775,
"volume_molar": 8.463180991233761,
"formula_full": "Ti4 P8 H8 O36",
"formula_reduced": "TiP2H2O9",
"formula_anonymous": "AB2C2D9",
"energy": -406.05514988,
"energy_per_atom": -7.250984819285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.32314988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.872000Z",
"spacegroup": 4
},
{
"id": "mp-730823",
"created_at": "2022-09-04T14:39:21.776765Z",
"structure_string": "P6 H24 N6 O19\n1.0\n5.172026 -7.810970 0.000000\n5.172026 7.810970 0.000000\n-6.624368 0.000000 6.624112\nP H N O\n6 24 6 19\ndirect\n0.121919 0.215533 0.868823 P\n0.868823 0.121919 0.215533 P\n0.215533 0.868823 0.121919 P\n0.878081 0.784467 0.131177 P\n0.131177 0.878081 0.784467 P\n0.784467 0.131177 0.878081 P\n0.872755 0.283328 0.643093 H\n0.643093 0.872755 0.283328 H\n0.283328 0.643093 0.872755 H\n0.127245 0.716672 0.356907 H\n0.356907 0.127245 0.716672 H\n0.716672 0.356907 0.127245 H\n0.229270 0.192390 0.619971 H\n0.619971 0.229270 0.192390 H\n0.192390 0.619971 0.229270 H\n0.770730 0.807610 0.380029 H\n0.380029 0.770730 0.807610 H\n0.807610 0.380029 0.770730 H\n0.217804 0.517336 0.637563 H\n0.637563 0.217804 0.517336 H\n0.517336 0.637563 0.217804 H\n0.782196 0.482664 0.362437 H\n0.362437 0.782196 0.482664 H\n0.482664 0.362437 0.782196 H\n0.148684 0.542742 0.354276 H\n0.354276 0.148684 0.542742 H\n0.542742 0.354276 0.148684 H\n0.851316 0.457258 0.645724 H\n0.645724 0.851316 0.457258 H\n0.457258 0.645724 0.851316 H\n0.333986 0.641996 0.791214 N\n0.791214 0.333986 0.641996 N\n0.641996 0.791214 0.333986 N\n0.666014 0.358004 0.208786 N\n0.208786 0.666014 0.358004 N\n0.358004 0.208786 0.666014 N\n0.345675 0.361821 0.041380 O\n0.041380 0.345675 0.361821 O\n0.361821 0.041380 0.345675 O\n0.654325 0.638179 0.958620 O\n0.958620 0.654325 0.638179 O\n0.638179 0.958620 0.654325 O\n0.043324 0.224239 0.701052 O\n0.701052 0.043324 0.224239 O\n0.224239 0.701052 0.043324 O\n0.956676 0.775761 0.298948 O\n0.298948 0.956676 0.775761 O\n0.775761 0.298948 0.956676 O\n0.031849 0.983293 0.762610 O\n0.762610 0.031849 0.983293 O\n0.983293 0.762610 0.031849 O\n0.968151 0.016707 0.237390 O\n0.237390 0.968151 0.016707 O\n0.016707 0.237390 0.968151 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.8555468543660105,
"density_atomic": 0.10276361129763273,
"volume": 535.2089062022578,
"volume_molar": 5.860187943919334,
"formula_full": "P6 H24 N6 O19",
"formula_reduced": "P6H24N6O19",
"formula_anonymous": "A6B6C19D24",
"energy": -334.73617305,
"energy_per_atom": -6.086112237272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.68317305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.831000Z",
"spacegroup": 148
},
{
"id": "mp-28728",
"created_at": "2022-09-04T14:39:21.428530Z",
"structure_string": "K24 Sn12 As20\n1.0\n10.881378 0.000000 0.000000\n0.000000 11.138575 0.000000\n0.000000 0.000000 15.038225\nK Sn As\n24 12 20\ndirect\n0.792080 0.895115 0.852696 K\n0.292080 0.104885 0.647304 K\n0.207920 0.895115 0.147304 K\n0.707920 0.104885 0.352696 K\n0.707920 0.104885 0.647304 K\n0.207920 0.895115 0.852696 K\n0.292080 0.104885 0.352696 K\n0.792080 0.895115 0.147304 K\n0.000000 0.588668 0.780395 K\n0.500000 0.411332 0.719605 K\n0.000000 0.588668 0.219605 K\n0.500000 0.411332 0.280395 K\n0.797996 0.300018 0.148517 K\n0.297996 0.699982 0.351483 K\n0.202004 0.300018 0.851483 K\n0.702004 0.699982 0.648517 K\n0.702004 0.699982 0.351483 K\n0.202004 0.300018 0.148517 K\n0.297996 0.699982 0.648517 K\n0.797996 0.300018 0.851483 K\n0.000000 0.099380 0.000000 K\n0.500000 0.900620 0.500000 K\n0.500000 0.417717 0.000000 K\n0.000000 0.582283 0.500000 K\n0.500000 0.732631 0.897690 Sn\n0.000000 0.267369 0.602310 Sn\n0.500000 0.732631 0.102310 Sn\n0.000000 0.267369 0.397690 Sn\n0.500000 0.119299 0.874415 Sn\n0.000000 0.880701 0.625585 Sn\n0.500000 0.119299 0.125585 Sn\n0.669049 0.395768 0.500000 Sn\n0.169049 0.604232 0.000000 Sn\n0.330951 0.395768 0.500000 Sn\n0.830951 0.604232 0.000000 Sn\n0.000000 0.880701 0.374415 Sn\n0.000000 0.089382 0.725591 As\n0.500000 0.910618 0.225591 As\n0.000000 0.089382 0.274409 As\n0.692534 0.592013 0.855783 As\n0.500000 0.910618 0.774409 As\n0.192534 0.407987 0.644217 As\n0.307466 0.592013 0.144217 As\n0.807466 0.407987 0.355783 As\n0.807466 0.407987 0.644217 As\n0.307466 0.592013 0.855783 As\n0.192534 0.407987 0.355783 As\n0.692534 0.592013 0.144217 As\n0.682082 0.101129 0.000000 As\n0.182082 0.898871 0.500000 As\n0.317918 0.101129 0.000000 As\n0.817918 0.898871 0.500000 As\n0.000000 0.782489 0.000000 As\n0.500000 0.217511 0.500000 As\n0.000000 0.425851 0.000000 As\n0.500000 0.574149 0.500000 As\n",
"nsites": 56,
"nelements": 3,
"elements": [
"K",
"Sn",
"As"
],
"chemical_system": "As-K-Sn",
"density": 3.5178214536738404,
"density_atomic": 0.030724011426843594,
"volume": 1822.6786607387066,
"volume_molar": 19.600763312887103,
"formula_full": "K24 Sn12 As20",
"formula_reduced": "K6Sn3As5",
"formula_anonymous": "A3B5C6",
"energy": -192.23471515,
"energy_per_atom": -3.432762770535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.23471515,
"band_gap": 0.4935999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0109337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.742000Z",
"spacegroup": 59
},
{
"id": "mp-1202302",
"created_at": "2022-09-04T14:39:23.051019Z",
"structure_string": "Ba2 H12 C8 O20\n1.0\n2.740509 7.289910 0.000000\n-2.740509 7.289910 0.000000\n0.000000 5.449290 11.317479\nBa H C O\n2 12 8 20\ndirect\n0.826582 0.173418 0.250000 Ba\n0.173418 0.826582 0.750000 Ba\n0.202944 0.014741 0.956794 H\n0.985259 0.797056 0.543206 H\n0.797056 0.985259 0.043206 H\n0.014741 0.202944 0.456794 H\n0.445068 0.923206 0.188175 H\n0.076794 0.554932 0.311825 H\n0.554932 0.076794 0.811825 H\n0.923206 0.445068 0.688175 H\n0.302365 0.140782 0.257168 H\n0.859218 0.697635 0.242832 H\n0.697635 0.859218 0.742832 H\n0.140782 0.302365 0.757168 H\n0.923700 0.606361 0.037761 C\n0.393639 0.076300 0.462239 C\n0.076300 0.393639 0.962239 C\n0.606361 0.923700 0.537761 C\n0.417206 0.632283 0.017984 C\n0.367717 0.582794 0.482016 C\n0.582794 0.367717 0.982016 C\n0.632283 0.417206 0.517984 C\n0.379755 0.646629 0.120435 O\n0.353371 0.620245 0.379565 O\n0.620245 0.353371 0.879565 O\n0.646629 0.379755 0.620435 O\n0.776251 0.617543 0.133468 O\n0.382457 0.223749 0.366532 O\n0.223749 0.382457 0.866532 O\n0.617543 0.776251 0.633468 O\n0.035925 0.244536 0.004806 O\n0.755464 0.964075 0.495194 O\n0.964075 0.755464 0.995194 O\n0.244536 0.035925 0.504806 O\n0.269611 0.090974 0.213303 O\n0.909026 0.730389 0.286697 O\n0.730389 0.909026 0.786697 O\n0.090974 0.269611 0.713303 O\n0.326343 0.829587 0.928385 O\n0.170413 0.673657 0.571615 O\n0.673657 0.170413 0.071615 O\n0.829587 0.326343 0.428385 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"H",
"C",
"O"
],
"chemical_system": "Ba-C-H-O",
"density": 2.580844845055379,
"density_atomic": 0.09287871498500838,
"volume": 452.20263875075415,
"volume_molar": 6.483876053810649,
"formula_full": "Ba2 H12 C8 O20",
"formula_reduced": "BaH6(C2O5)2",
"formula_anonymous": "AB4C6D10",
"energy": -285.55665279,
"energy_per_atom": -6.798967923571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.81665279,
"band_gap": 3.1456,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.681000Z",
"spacegroup": 15
}
]
}