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_stable&page=10225",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10223",
"results": [
{
"id": "mp-1101301",
"created_at": "2022-09-04T14:40:57.707953Z",
"structure_string": "Te2 O6\n1.0\n4.540508 2.619598 0.000000\n-4.540508 2.619598 0.000000\n0.000000 1.407318 5.194574\nTe O\n2 6\ndirect\n0.666701 0.333299 0.000000 Te\n0.333299 0.666701 0.000000 Te\n0.564329 0.942893 0.212577 O\n0.678679 0.678679 0.787225 O\n0.435671 0.057107 0.787423 O\n0.942893 0.564329 0.212577 O\n0.057107 0.435671 0.787423 O\n0.321321 0.321321 0.212775 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Te",
"O"
],
"chemical_system": "O-Te",
"density": 4.719327586350834,
"density_atomic": 0.0647397411303243,
"volume": 123.57170202295998,
"volume_molar": 9.302077294188024,
"formula_full": "Te2 O6",
"formula_reduced": "TeO3",
"formula_anonymous": "AB3",
"energy": -46.70782697,
"energy_per_atom": -5.83847837125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.58582697,
"band_gap": 2.1595,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.506000Z",
"spacegroup": 12
},
{
"id": "mp-971909",
"created_at": "2022-09-04T14:41:00.391693Z",
"structure_string": "Zn2 Pd6\n1.0\n2.790936 -4.834042 0.000000\n2.790936 4.834042 0.000000\n0.000000 0.000000 4.493863\nZn Pd\n2 6\ndirect\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.168271 0.336541 0.250000 Pd\n0.663459 0.831729 0.250000 Pd\n0.168271 0.831729 0.250000 Pd\n0.831729 0.663459 0.750000 Pd\n0.336541 0.168271 0.750000 Pd\n0.831729 0.168271 0.750000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zn",
"Pd"
],
"chemical_system": "Pd-Zn",
"density": 10.53552447908249,
"density_atomic": 0.06597507094711158,
"volume": 121.25792189618319,
"volume_molar": 9.127903424048766,
"formula_full": "Zn2 Pd6",
"formula_reduced": "ZnPd3",
"formula_anonymous": "AB3",
"energy": -36.14994217,
"energy_per_atom": -4.51874277125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.14994217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.531000Z",
"spacegroup": 194
},
{
"id": "mp-1027833",
"created_at": "2022-09-04T14:40:57.475276Z",
"structure_string": "Mg14 Zr1 Nb1\n1.0\n6.405161 -0.000000 0.000000\n-3.202580 5.547031 -0.000000\n0.000000 0.000000 9.979758\nMg Zr Nb\n14 1 1\ndirect\n0.170815 0.835407 0.125000 Mg\n0.167453 0.833726 0.625000 Mg\n0.664593 0.329185 0.125000 Mg\n0.666274 0.332547 0.625000 Mg\n0.664593 0.835407 0.125000 Mg\n0.666274 0.833726 0.625000 Mg\n0.328529 0.171471 0.379346 Mg\n0.328529 0.171471 0.870654 Mg\n0.328529 0.657060 0.379346 Mg\n0.328529 0.657060 0.870654 Mg\n0.842940 0.171471 0.379346 Mg\n0.842940 0.171471 0.870654 Mg\n0.833333 0.666667 0.373337 Mg\n0.833333 0.666667 0.876663 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Nb"
],
"chemical_system": "Mg-Nb-Zr",
"density": 2.4558477621138803,
"density_atomic": 0.045124180615404456,
"volume": 354.5770755677264,
"volume_molar": 13.345706620862535,
"formula_full": "Mg14 Zr1 Nb1",
"formula_reduced": "Mg14ZrNb",
"formula_anonymous": "ABC14",
"energy": -39.1744721,
"energy_per_atom": -2.44840450625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.1744721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.903000Z",
"spacegroup": 187
},
{
"id": "mp-1196606",
"created_at": "2022-09-04T14:40:57.477639Z",
"structure_string": "Co6 Te2 Mo12 O84\n1.0\n7.848480 -8.755132 0.000000\n7.848480 8.755132 0.000000\n-1.918041 0.000000 11.600521\nCo Te Mo O\n6 2 12 84\ndirect\n0.750000 0.921349 0.578651 Co\n0.578651 0.750000 0.921349 Co\n0.921349 0.578651 0.750000 Co\n0.078651 0.421349 0.250000 Co\n0.250000 0.078651 0.421349 Co\n0.421349 0.250000 0.078651 Co\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.822413 0.204076 0.965017 Mo\n0.965017 0.822413 0.204076 Mo\n0.204076 0.965017 0.822413 Mo\n0.465017 0.704076 0.322413 Mo\n0.322413 0.465017 0.704076 Mo\n0.704076 0.322413 0.465017 Mo\n0.177587 0.795924 0.034983 Mo\n0.034983 0.177587 0.795924 Mo\n0.795924 0.034983 0.177587 Mo\n0.534983 0.295924 0.677587 Mo\n0.677587 0.534983 0.295924 Mo\n0.295924 0.677587 0.534983 Mo\n0.833322 0.007345 0.989694 O\n0.989694 0.833322 0.007345 O\n0.007345 0.989694 0.833322 O\n0.489694 0.507345 0.333322 O\n0.333322 0.489694 0.507345 O\n0.507345 0.333322 0.489694 O\n0.166678 0.992655 0.010306 O\n0.010306 0.166678 0.992655 O\n0.992655 0.010306 0.166678 O\n0.510306 0.492655 0.666678 O\n0.666678 0.510306 0.492655 O\n0.492655 0.666678 0.510306 O\n0.870003 0.165424 0.812624 O\n0.812624 0.870003 0.165424 O\n0.165424 0.812624 0.870003 O\n0.312624 0.665424 0.370003 O\n0.370003 0.312624 0.665424 O\n0.665424 0.370003 0.312624 O\n0.129997 0.834576 0.187376 O\n0.187376 0.129997 0.834576 O\n0.834576 0.187376 0.129997 O\n0.687376 0.334576 0.629997 O\n0.629997 0.687376 0.334576 O\n0.334576 0.629997 0.687376 O\n0.673251 0.165959 0.927252 O\n0.927252 0.673251 0.165959 O\n0.165959 0.927252 0.673251 O\n0.427252 0.665959 0.173251 O\n0.173251 0.427252 0.665959 O\n0.665959 0.173251 0.427252 O\n0.326749 0.834041 0.072748 O\n0.072748 0.326749 0.834041 O\n0.834041 0.072748 0.326749 O\n0.572748 0.334041 0.826749 O\n0.826749 0.572748 0.334041 O\n0.334041 0.826749 0.572748 O\n0.844687 0.354504 0.976821 O\n0.976821 0.844687 0.354504 O\n0.354504 0.976821 0.844687 O\n0.476821 0.854504 0.344687 O\n0.344687 0.476821 0.854504 O\n0.854504 0.344687 0.476821 O\n0.155313 0.645496 0.023179 O\n0.023179 0.155313 0.645496 O\n0.645496 0.023179 0.155313 O\n0.523179 0.145496 0.655313 O\n0.655313 0.523179 0.145496 O\n0.145496 0.655313 0.523179 O\n0.652030 0.821634 0.643192 O\n0.643192 0.652030 0.821634 O\n0.821634 0.643192 0.652030 O\n0.143192 0.321634 0.152030 O\n0.152030 0.143192 0.321634 O\n0.321634 0.152030 0.143192 O\n0.347970 0.178366 0.356808 O\n0.356808 0.347970 0.178366 O\n0.178366 0.356808 0.347970 O\n0.856808 0.678366 0.847970 O\n0.847970 0.856808 0.678366 O\n0.678366 0.847970 0.856808 O\n0.802581 0.814274 0.485578 O\n0.485578 0.802581 0.814274 O\n0.814274 0.485578 0.802581 O\n0.985578 0.314274 0.302581 O\n0.302581 0.985578 0.314274 O\n0.314274 0.302581 0.985578 O\n0.197419 0.185726 0.514422 O\n0.514422 0.197419 0.185726 O\n0.185726 0.514422 0.197419 O\n0.014422 0.685726 0.697419 O\n0.697419 0.014422 0.685726 O\n0.685726 0.697419 0.014422 O\n0.649869 0.969556 0.478693 O\n0.478693 0.649869 0.969556 O\n0.969556 0.478693 0.649869 O\n0.978693 0.469556 0.149869 O\n0.149869 0.978693 0.469556 O\n0.469556 0.149869 0.978693 O\n0.350131 0.030444 0.521307 O\n0.521307 0.350131 0.030444 O\n0.030444 0.521307 0.350131 O\n0.021307 0.530444 0.850131 O\n0.850131 0.021307 0.530444 O\n0.530444 0.850131 0.021307 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Co",
"Te",
"Mo",
"O"
],
"chemical_system": "Co-Mo-O-Te",
"density": 3.233099652677231,
"density_atomic": 0.0652345385784172,
"volume": 1594.2474993516444,
"volume_molar": 9.231521968628472,
"formula_full": "Co6 Te2 Mo12 O84",
"formula_reduced": "Co3Te(MoO7)6",
"formula_anonymous": "AB3C6D42",
"energy": -660.5042500100001,
"energy_per_atom": -6.351002403942308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.54425001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1273228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.937000Z",
"spacegroup": 167
},
{
"id": "mp-780220",
"created_at": "2022-09-04T14:40:57.481611Z",
"structure_string": "Na40 Cu8 O32\n1.0\n10.414311 0.000000 0.000000\n0.000000 10.475301 0.000000\n0.000000 0.000000 10.537728\nNa Cu O\n40 8 32\ndirect\n0.107357 0.837320 0.112853 Na\n0.107357 0.662680 0.612853 Na\n0.113211 0.145277 0.395184 Na\n0.113211 0.354723 0.895184 Na\n0.121250 0.395647 0.164139 Na\n0.121250 0.104353 0.664139 Na\n0.119396 0.591252 0.351022 Na\n0.119396 0.908748 0.851022 Na\n0.157898 0.865378 0.385366 Na\n0.157898 0.634622 0.885366 Na\n0.342102 0.134622 0.885366 Na\n0.342102 0.365378 0.385366 Na\n0.380604 0.091252 0.351022 Na\n0.380604 0.408748 0.851022 Na\n0.378750 0.604353 0.664139 Na\n0.378750 0.895647 0.164139 Na\n0.386789 0.645277 0.395184 Na\n0.386789 0.854723 0.895184 Na\n0.392643 0.162680 0.612853 Na\n0.392643 0.337320 0.112853 Na\n0.607357 0.662680 0.887147 Na\n0.607357 0.837320 0.387147 Na\n0.613211 0.145277 0.104816 Na\n0.613211 0.354723 0.604816 Na\n0.621250 0.395647 0.335861 Na\n0.621250 0.104353 0.835861 Na\n0.619396 0.591252 0.148978 Na\n0.619396 0.908748 0.648978 Na\n0.657898 0.634622 0.614634 Na\n0.657898 0.865378 0.114634 Na\n0.842102 0.134622 0.614634 Na\n0.842102 0.365378 0.114634 Na\n0.880604 0.091252 0.148978 Na\n0.880604 0.408748 0.648978 Na\n0.878750 0.604353 0.835861 Na\n0.878750 0.895647 0.335861 Na\n0.886789 0.645277 0.104816 Na\n0.886789 0.854723 0.604816 Na\n0.892643 0.162680 0.887147 Na\n0.892643 0.337320 0.387147 Na\n0.149130 0.115744 0.122365 Cu\n0.149130 0.384256 0.622365 Cu\n0.350870 0.884256 0.622365 Cu\n0.350870 0.615744 0.122365 Cu\n0.649130 0.115744 0.377635 Cu\n0.649130 0.384256 0.877635 Cu\n0.850870 0.615744 0.377635 Cu\n0.850870 0.884256 0.877635 Cu\n0.021541 0.234037 0.053789 O\n0.021541 0.265963 0.553789 O\n0.053452 0.001760 0.242514 O\n0.053452 0.498240 0.742514 O\n0.239260 0.996616 0.020409 O\n0.239260 0.503384 0.520409 O\n0.242610 0.226248 0.236872 O\n0.242610 0.273752 0.736872 O\n0.257390 0.726248 0.236872 O\n0.257390 0.773752 0.736872 O\n0.260740 0.003384 0.520409 O\n0.260740 0.496616 0.020409 O\n0.446548 0.501760 0.242514 O\n0.446548 0.998240 0.742514 O\n0.478459 0.765963 0.553789 O\n0.478459 0.734037 0.053789 O\n0.521541 0.265963 0.946211 O\n0.521541 0.234037 0.446211 O\n0.553452 0.001760 0.257486 O\n0.553452 0.498240 0.757486 O\n0.739260 0.503384 0.979591 O\n0.739260 0.996616 0.479591 O\n0.742610 0.226248 0.263128 O\n0.742610 0.273752 0.763128 O\n0.757390 0.726248 0.263128 O\n0.757390 0.773752 0.763128 O\n0.760740 0.003384 0.979591 O\n0.760740 0.496616 0.479591 O\n0.946548 0.998240 0.757486 O\n0.946548 0.501760 0.257486 O\n0.978459 0.765963 0.946211 O\n0.978459 0.734037 0.446211 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 2.8021621419614045,
"density_atomic": 0.0695898577773857,
"volume": 1149.592807847313,
"volume_molar": 8.65376213192519,
"formula_full": "Na40 Cu8 O32",
"formula_reduced": "Na5CuO4",
"formula_anonymous": "AB4C5",
"energy": -351.32717525,
"energy_per_atom": -4.391589690625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.34317524999994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0005291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.491000Z",
"spacegroup": 61
},
{
"id": "mp-583606",
"created_at": "2022-09-04T14:40:57.483805Z",
"structure_string": "H36 C8 N12 O12\n1.0\n5.791184 0.000000 0.000000\n0.000000 7.857335 0.000000\n0.000000 0.000000 14.107427\nH C N O\n36 8 12 12\ndirect\n0.432682 0.831949 0.050201 H\n0.665533 0.207745 0.145644 H\n0.192589 0.209927 0.434810 H\n0.361820 0.409887 0.258611 H\n0.980937 0.765213 0.666718 H\n0.025412 0.834585 0.140428 H\n0.861820 0.909887 0.241389 H\n0.519063 0.765213 0.166718 H\n0.165533 0.707745 0.354356 H\n0.567318 0.331949 0.949799 H\n0.138180 0.409887 0.758611 H\n0.834467 0.207745 0.645644 H\n0.932682 0.331949 0.449799 H\n0.982707 0.064721 0.709081 H\n0.307411 0.209927 0.934810 H\n0.334467 0.707745 0.854356 H\n0.476309 0.056890 0.669994 H\n0.517293 0.064721 0.209081 H\n0.019063 0.265213 0.333282 H\n0.807411 0.709927 0.565190 H\n0.270172 0.501123 0.460370 H\n0.525412 0.334585 0.359572 H\n0.023691 0.056890 0.169994 H\n0.976309 0.556890 0.830006 H\n0.480937 0.265213 0.833282 H\n0.482707 0.564721 0.790919 H\n0.729828 0.001123 0.539630 H\n0.229828 0.501123 0.960370 H\n0.974588 0.334585 0.859572 H\n0.474588 0.834585 0.640428 H\n0.638180 0.909887 0.741389 H\n0.692589 0.709927 0.065190 H\n0.770172 0.001123 0.039630 H\n0.017293 0.564721 0.290919 H\n0.067318 0.831949 0.550201 H\n0.523691 0.556890 0.330006 H\n0.579445 0.805874 0.096762 C\n0.420555 0.305874 0.903238 C\n0.920555 0.805874 0.596762 C\n0.079445 0.305874 0.403238 C\n0.577281 0.939197 0.669668 C\n0.422719 0.439197 0.330332 C\n0.077281 0.439197 0.830332 C\n0.922719 0.939197 0.169668 C\n0.063825 0.600426 0.358805 N\n0.505475 0.919195 0.395550 N\n0.936175 0.100426 0.641195 N\n0.494525 0.419195 0.604450 N\n0.436175 0.600426 0.858805 N\n0.563825 0.100426 0.141195 N\n0.715394 0.965819 0.108059 N\n0.284606 0.465819 0.891941 N\n0.784606 0.965819 0.608059 N\n0.215394 0.465819 0.391941 N\n0.005475 0.419195 0.104450 N\n0.994525 0.919195 0.895550 N\n0.671118 0.022183 0.410480 O\n0.402830 0.918848 0.315594 O\n0.942152 0.317018 0.040358 O\n0.597170 0.418848 0.684406 O\n0.097170 0.918848 0.815594 O\n0.057848 0.817018 0.959642 O\n0.828882 0.022183 0.910480 O\n0.442152 0.817018 0.459642 O\n0.328882 0.522183 0.589520 O\n0.902830 0.418848 0.184406 O\n0.171118 0.522183 0.089520 O\n0.557848 0.317018 0.540358 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.2738434754291386,
"density_atomic": 0.1059298768723967,
"volume": 641.9340983650242,
"volume_molar": 5.685025733820385,
"formula_full": "H36 C8 N12 O12",
"formula_reduced": "H9C2(NO)3",
"formula_anonymous": "A2B3C3D9",
"energy": -385.07849223,
"energy_per_atom": -5.662919003382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.50249223,
"band_gap": 3.3759,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.581000Z",
"spacegroup": 33
},
{
"id": "mp-569496",
"created_at": "2022-09-04T14:40:57.487146Z",
"structure_string": "Ce1 Si2 Au4\n1.0\n2.186433 -6.949980 0.000000\n2.186433 6.949980 0.000000\n0.000000 0.000000 4.370050\nCe Si Au\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.584486 0.415514 0.500000 Si\n0.415514 0.584486 0.500000 Si\n0.173823 0.826177 0.500000 Au\n0.325958 0.674042 0.000000 Au\n0.826177 0.173823 0.500000 Au\n0.674042 0.325958 0.000000 Au\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Au"
],
"chemical_system": "Au-Ce-Si",
"density": 12.304832603831965,
"density_atomic": 0.05270622479326574,
"volume": 132.81163709707374,
"volume_molar": 11.425862473780226,
"formula_full": "Ce1 Si2 Au4",
"formula_reduced": "Ce(SiAu2)2",
"formula_anonymous": "AB2C4",
"energy": -33.1145606,
"energy_per_atom": -4.7306515142857135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.1145606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.225000Z",
"spacegroup": 65
},
{
"id": "mp-1046553",
"created_at": "2022-09-04T14:40:57.493622Z",
"structure_string": "Ba2 Mg2 Tl2 Fe3 O10\n1.0\n3.927783 0.000000 0.000000\n-0.048970 3.965249 0.000000\n-1.683502 -1.874790 17.860618\nBa Mg Tl Fe O\n2 2 2 3 10\ndirect\n0.848605 0.890776 0.719066 Ba\n0.178526 0.189454 0.282716 Ba\n0.086118 0.104588 0.091163 Mg\n0.955855 0.001289 0.912024 Mg\n0.280135 0.383643 0.564636 Tl\n0.729769 0.825019 0.436853 Tl\n0.635569 0.621417 0.159906 Fe\n0.409562 0.436293 0.839807 Fe\n0.434257 0.644832 0.999881 Fe\n0.137951 0.611024 0.160850 O\n0.687512 0.698908 0.317459 O\n0.641765 0.118052 0.156144 O\n0.236794 0.162548 0.446743 O\n0.370752 0.158600 0.996373 O\n0.403882 0.930912 0.837223 O\n0.331483 0.369769 0.683978 O\n0.911136 0.424019 0.846026 O\n0.778557 0.711195 0.554117 O\n0.923809 0.716573 0.004073 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Tl",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O-Tl",
"density": 6.324993096513426,
"density_atomic": 0.06830290397836128,
"volume": 278.1726528936354,
"volume_molar": 8.816815112147863,
"formula_full": "Ba2 Mg2 Tl2 Fe3 O10",
"formula_reduced": "Ba2Mg2Tl2Fe3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -122.92120441,
"energy_per_atom": -6.4695370742105265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.28320441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.4114656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.888000Z",
"spacegroup": 1
},
{
"id": "mp-1180584",
"created_at": "2022-09-04T14:40:57.726380Z",
"structure_string": "Mg2 Cr2 O18\n1.0\n6.096179 -0.147300 -1.618749\n-2.649166 11.479523 0.944767\n0.132582 -0.240761 4.744152\nMg Cr O\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.975891 0.718718 0.304149 Cr\n0.024109 0.281282 0.695851 Cr\n0.067791 0.850486 0.184421 O\n0.932209 0.149514 0.815579 O\n0.716416 0.652776 0.131644 O\n0.283584 0.347224 0.868355 O\n0.151080 0.610659 0.293642 O\n0.848920 0.389341 0.706358 O\n0.996874 0.726044 0.645179 O\n0.003126 0.273956 0.354821 O\n0.240506 0.004049 0.733578 O\n0.759494 0.995951 0.266422 O\n0.732106 0.893507 0.674358 O\n0.267894 0.106493 0.325642 O\n0.523243 0.545793 0.587660 O\n0.476757 0.454207 0.412340 O\n0.128791 0.563183 0.033687 O\n0.871209 0.436817 0.966313 O\n0.639568 0.911349 0.399821 O\n0.360432 0.088651 0.600179 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 2.1973863610703033,
"density_atomic": 0.06607603767366699,
"volume": 332.9497466033374,
"volume_molar": 9.11395563659832,
"formula_full": "Mg2 Cr2 O18",
"formula_reduced": "MgCrO9",
"formula_anonymous": "ABC9",
"energy": -125.47489643000002,
"energy_per_atom": -5.703404383181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.47689643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4974181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.945000Z",
"spacegroup": 2
},
{
"id": "mp-617283",
"created_at": "2022-09-04T14:40:57.492388Z",
"structure_string": "Cu4 As2 Cl2 O8\n1.0\n6.660164 0.000000 0.000000\n0.000000 4.918383 0.000000\n0.000000 0.221296 6.929072\nCu As Cl O\n4 2 2 8\ndirect\n0.750000 0.641253 0.266760 Cu\n0.250000 0.358747 0.733240 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.250000 0.491835 0.239706 As\n0.750000 0.508165 0.760294 As\n0.750000 0.167604 0.244563 Cl\n0.250000 0.832396 0.755437 Cl\n0.457970 0.700797 0.199893 O\n0.957970 0.299203 0.800107 O\n0.250000 0.237566 0.063333 O\n0.042030 0.700797 0.199893 O\n0.750000 0.677952 0.546474 O\n0.250000 0.322048 0.453526 O\n0.542030 0.299203 0.800107 O\n0.750000 0.762434 0.936667 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cu",
"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-Cu-O",
"density": 4.4109536713539566,
"density_atomic": 0.07049164419234402,
"volume": 226.97725642974478,
"volume_molar": 8.543056172115863,
"formula_full": "Cu4 As2 Cl2 O8",
"formula_reduced": "Cu2AsClO4",
"formula_anonymous": "ABC2D4",
"energy": -88.01294284000001,
"energy_per_atom": -5.5008089275000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.28894284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.695000Z",
"spacegroup": 11
},
{
"id": "mp-2534",
"created_at": "2022-09-04T14:40:57.495637Z",
"structure_string": "Ga1 As1\n1.0\n0.000000 2.875091 2.875091\n2.875091 0.000000 2.875091\n2.875091 2.875091 0.000000\nGa As\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ga",
"As"
],
"chemical_system": "As-Ga",
"density": 5.053200624084066,
"density_atomic": 0.04207704325950699,
"volume": 47.531856924098754,
"volume_molar": 14.312176649055168,
"formula_full": "Ga1 As1",
"formula_reduced": "GaAs",
"formula_anonymous": "AB",
"energy": -8.3922497,
"energy_per_atom": -4.19612485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.3922497,
"band_gap": 0.1861000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.590000Z",
"spacegroup": 216
},
{
"id": "mp-1225307",
"created_at": "2022-09-04T14:40:57.588026Z",
"structure_string": "Dy1 Cu5\n1.0\n2.498304 -4.327190 0.000000\n2.498304 4.327190 0.000000\n0.000000 0.000000 4.131238\nDy Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"Cu"
],
"chemical_system": "Cu-Dy",
"density": 8.927645261753975,
"density_atomic": 0.06717223385487248,
"volume": 89.32262120332594,
"volume_molar": 8.96522329897649,
"formula_full": "Dy1 Cu5",
"formula_reduced": "DyCu5",
"formula_anonymous": "AB5",
"energy": -26.24839693,
"energy_per_atom": -4.374732821666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.24839693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.621000Z",
"spacegroup": 191
}
]
}