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&page=10408",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10406",
"results": [
{
"id": "mp-982321",
"created_at": "2022-09-04T14:45:57.674744Z",
"structure_string": "Yb6 W2\n1.0\n3.449271 -5.974313 0.000000\n3.449271 5.974313 0.000000\n0.000000 0.000000 5.279495\nYb W\n6 2\ndirect\n0.179213 0.358426 0.250000 Yb\n0.641574 0.820787 0.250000 Yb\n0.179213 0.820787 0.250000 Yb\n0.820787 0.641574 0.750000 Yb\n0.358426 0.179213 0.750000 Yb\n0.820787 0.179213 0.750000 Yb\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Yb",
"W"
],
"chemical_system": "W-Yb",
"density": 10.729316063841951,
"density_atomic": 0.03676650257045317,
"volume": 217.5893664258693,
"volume_molar": 16.379422406197538,
"formula_full": "Yb6 W2",
"formula_reduced": "Yb3W",
"formula_anonymous": "AB3",
"energy": -28.97937261,
"energy_per_atom": -3.62242157625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.97937261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0504723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.582000Z",
"spacegroup": 194
},
{
"id": "mp-1205956",
"created_at": "2022-09-04T14:45:57.679296Z",
"structure_string": "Lu2 Co1 Ge6\n1.0\n4.029586 0.000000 0.000000\n0.000000 3.955686 0.000000\n0.000000 -1.977843 10.640078\nLu Co Ge\n2 1 6\ndirect\n0.500000 0.222797 0.445594 Lu\n0.500000 0.886377 0.772753 Lu\n0.000000 0.444314 0.888629 Co\n0.500000 0.500234 0.000469 Ge\n0.500000 0.618178 0.236355 Ge\n0.000000 0.001403 0.002806 Ge\n0.000000 0.120396 0.240792 Ge\n0.000000 0.337755 0.675510 Ge\n0.000000 0.761546 0.523092 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Lu",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Lu",
"density": 8.270432852157827,
"density_atomic": 0.05306589074233118,
"volume": 169.60046979519768,
"volume_molar": 11.348421134097876,
"formula_full": "Lu2 Co1 Ge6",
"formula_reduced": "Lu2CoGe6",
"formula_anonymous": "AB2C6",
"energy": -47.76108712,
"energy_per_atom": -5.306787457777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.76108712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.142000Z",
"spacegroup": 38
},
{
"id": "mp-1216415",
"created_at": "2022-09-04T14:45:57.685910Z",
"structure_string": "V1 Cr3 Ga1 Se8\n1.0\n6.339801 -3.702246 0.000000\n6.339801 3.702246 0.000000\n4.177804 0.000000 6.037023\nV Cr Ga Se\n1 3 1 8\ndirect\n0.392691 0.392691 0.392691 V\n0.849123 0.382134 0.382134 Cr\n0.382134 0.849123 0.382134 Cr\n0.382134 0.382134 0.849123 Cr\n0.997430 0.997430 0.997430 Ga\n0.134363 0.134363 0.134363 Se\n0.587841 0.137950 0.137950 Se\n0.137950 0.587841 0.137950 Se\n0.137950 0.137950 0.587841 Se\n0.619744 0.619744 0.619744 Se\n0.129411 0.624615 0.624615 Se\n0.624615 0.129411 0.624615 Se\n0.624615 0.624615 0.129411 Se\n",
"nsites": 13,
"nelements": 4,
"elements": [
"V",
"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Se-V",
"density": 5.322312488404882,
"density_atomic": 0.04587220617866424,
"volume": 283.39600561977045,
"volume_molar": 13.128081820492374,
"formula_full": "V1 Cr3 Ga1 Se8",
"formula_reduced": "VCr3GaSe8",
"formula_anonymous": "ABC3D8",
"energy": -80.43038164,
"energy_per_atom": -6.1869524338461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.65438164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9130759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.472000Z",
"spacegroup": 160
},
{
"id": "mp-973771",
"created_at": "2022-09-04T14:45:57.690773Z",
"structure_string": "Lu2 Mg1 Hg1\n1.0\n0.000000 3.674910 3.674910\n3.674910 0.000000 3.674910\n3.674910 3.674910 0.000000\nLu Mg Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"Hg"
],
"chemical_system": "Hg-Lu-Mg",
"density": 9.616513582845112,
"density_atomic": 0.040298592058757174,
"volume": 99.25905089110356,
"volume_molar": 14.943799404255724,
"formula_full": "Lu2 Mg1 Hg1",
"formula_reduced": "Lu2MgHg",
"formula_anonymous": "ABC2",
"energy": -11.89985208,
"energy_per_atom": -2.97496302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.89985208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.557000Z",
"spacegroup": 225
},
{
"id": "mp-1093834",
"created_at": "2022-09-04T14:46:09.776090Z",
"structure_string": "La2 Zn1 Cu1\n1.0\n-5.374953 5.382657 7.867571\n5.374953 -5.382657 7.867571\n5.374953 5.382657 -7.867571\nLa Zn Cu\n2 1 1\ndirect\n0.231542 0.000000 0.231542 La\n0.768458 0.000000 0.768458 La\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Zn",
"Cu"
],
"chemical_system": "Cu-La-Zn",
"density": 0.7418594597231865,
"density_atomic": 0.004393270579276604,
"volume": 910.4834149911705,
"volume_molar": 137.0764821180581,
"formula_full": "La2 Zn1 Cu1",
"formula_reduced": "La2ZnCu",
"formula_anonymous": "ABC2",
"energy": -7.22136411,
"energy_per_atom": -1.8053410275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.22136411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.702000Z",
"spacegroup": 71
},
{
"id": "mp-1202390",
"created_at": "2022-09-04T14:45:57.698742Z",
"structure_string": "Ho8 Co2 B26\n1.0\n7.284542 0.000000 0.000000\n0.000000 7.284542 0.000000\n0.000000 0.000000 6.871851\nHo Co B\n8 2 26\ndirect\n0.684763 0.181721 0.500000 Ho\n0.315237 0.818279 0.500000 Ho\n0.184763 0.318279 0.000000 Ho\n0.815237 0.681721 0.000000 Ho\n0.818279 0.684763 0.500000 Ho\n0.181721 0.315237 0.500000 Ho\n0.681721 0.184763 0.000000 Ho\n0.318279 0.815237 0.000000 Ho\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.909198 0.409198 0.250000 B\n0.090802 0.590802 0.250000 B\n0.409198 0.090802 0.750000 B\n0.590802 0.909198 0.750000 B\n0.590802 0.909198 0.250000 B\n0.409198 0.090802 0.250000 B\n0.909198 0.409198 0.750000 B\n0.090802 0.590802 0.750000 B\n0.539081 0.670030 0.245695 B\n0.460919 0.329970 0.245695 B\n0.039081 0.829970 0.745695 B\n0.960919 0.170030 0.745695 B\n0.329970 0.539081 0.245695 B\n0.670030 0.460919 0.245695 B\n0.170030 0.039081 0.745695 B\n0.829970 0.960919 0.745695 B\n0.460919 0.329970 0.754305 B\n0.539081 0.670030 0.754305 B\n0.960919 0.170030 0.254305 B\n0.039081 0.829970 0.254305 B\n0.670030 0.460919 0.754305 B\n0.329970 0.539081 0.754305 B\n0.829970 0.960919 0.254305 B\n0.170030 0.039081 0.254305 B\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"Co",
"B"
],
"chemical_system": "B-Co-Ho",
"density": 7.825171196354564,
"density_atomic": 0.0987243455031032,
"volume": 364.6516957549079,
"volume_molar": 6.099955111690972,
"formula_full": "Ho8 Co2 B26",
"formula_reduced": "Ho4CoB13",
"formula_anonymous": "AB4C13",
"energy": -242.17872057,
"energy_per_atom": -6.7271866825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.17872057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.807000Z",
"spacegroup": 128
},
{
"id": "mp-989617",
"created_at": "2022-09-04T14:45:57.701605Z",
"structure_string": "Y2 W2 N6\n1.0\n2.736070 -7.355964 0.000000\n2.736070 7.355964 0.000000\n0.000000 0.000000 3.763670\nY W N\n2 2 6\ndirect\n0.410680 0.069240 0.250000 Y\n0.069240 0.410680 0.750000 Y\n0.876620 0.699600 0.750000 W\n0.699600 0.876620 0.250000 W\n0.770560 0.164580 0.250000 N\n0.933720 0.823980 0.250000 N\n0.823980 0.933720 0.750000 N\n0.583230 0.348110 0.750000 N\n0.164580 0.770560 0.750000 N\n0.348110 0.583230 0.250000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"W",
"N"
],
"chemical_system": "N-W-Y",
"density": 6.900149604377458,
"density_atomic": 0.06600725427413516,
"volume": 151.49849982350327,
"volume_molar": 9.123452908659718,
"formula_full": "Y2 W2 N6",
"formula_reduced": "YWN3",
"formula_anonymous": "ABC3",
"energy": -100.70145615,
"energy_per_atom": -10.070145615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.53545615,
"band_gap": 1.4127999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.870000Z",
"spacegroup": 40
},
{
"id": "mp-1036757",
"created_at": "2022-09-04T14:45:57.706151Z",
"structure_string": "Mg30 V1 Si1 O32\n1.0\n8.559310 0.000000 0.000000\n0.000000 8.559310 0.000000\n0.000000 0.000000 8.559759\nMg V Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 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\n0.000000 0.252084 0.249507 Mg\n0.000000 0.252084 0.750493 Mg\n0.000000 0.747916 0.249507 Mg\n0.000000 0.747916 0.750493 Mg\n0.500000 0.250102 0.249907 Mg\n0.500000 0.250102 0.750093 Mg\n0.500000 0.749898 0.249907 Mg\n0.500000 0.749898 0.750093 Mg\n0.252084 0.000000 0.249507 Mg\n0.252084 0.000000 0.750493 Mg\n0.250102 0.500000 0.249907 Mg\n0.250102 0.500000 0.750093 Mg\n0.747916 0.000000 0.249507 Mg\n0.747916 0.000000 0.750493 Mg\n0.749898 0.500000 0.249907 Mg\n0.749898 0.500000 0.750093 Mg\n0.250578 0.250578 0.000000 Mg\n0.251244 0.251244 0.500000 Mg\n0.250578 0.749422 0.000000 Mg\n0.251244 0.748756 0.500000 Mg\n0.749422 0.250578 0.000000 Mg\n0.748756 0.251244 0.500000 Mg\n0.749422 0.749422 0.000000 Mg\n0.748756 0.748756 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Si\n0.255635 0.000000 0.000000 O\n0.260867 0.000000 0.500000 O\n0.250718 0.500000 0.000000 O\n0.251503 0.500000 0.500000 O\n0.744365 0.000000 0.000000 O\n0.739133 0.000000 0.500000 O\n0.749282 0.500000 0.000000 O\n0.748497 0.500000 0.500000 O\n0.249394 0.249394 0.250116 O\n0.249394 0.249394 0.749884 O\n0.249394 0.750606 0.250116 O\n0.249394 0.750606 0.749884 O\n0.750606 0.249394 0.250116 O\n0.750606 0.249394 0.749884 O\n0.750606 0.750606 0.250116 O\n0.750606 0.750606 0.749884 O\n0.000000 0.000000 0.248854 O\n0.000000 0.000000 0.751146 O\n0.000000 0.500000 0.248800 O\n0.000000 0.500000 0.751200 O\n0.500000 0.000000 0.248800 O\n0.500000 0.000000 0.751200 O\n0.500000 0.500000 0.249603 O\n0.500000 0.500000 0.750397 O\n0.000000 0.255635 0.000000 O\n0.000000 0.260867 0.500000 O\n0.000000 0.744365 0.000000 O\n0.000000 0.739133 0.500000 O\n0.500000 0.250718 0.000000 O\n0.500000 0.251503 0.500000 O\n0.500000 0.749282 0.000000 O\n0.500000 0.748497 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"V",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-V",
"density": 3.495714004836205,
"density_atomic": 0.10205655984993046,
"volume": 627.103246416586,
"volume_molar": 5.900787532771322,
"formula_full": "Mg30 V1 Si1 O32",
"formula_reduced": "Mg30VSiO32",
"formula_anonymous": "ABC30D32",
"energy": -408.90579611,
"energy_per_atom": -6.38915306421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.22179611,
"band_gap": 1.6951,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0059798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.205000Z",
"spacegroup": 123
},
{
"id": "mp-1324440",
"created_at": "2022-09-04T14:45:57.709079Z",
"structure_string": "Li4 Sn8 P12 O48\n1.0\n8.529977 0.000000 0.000000\n-4.242381 8.099930 0.000000\n-0.065606 -4.434189 14.024649\nLi Sn P O\n4 8 12 48\ndirect\n0.745756 0.469984 0.655993 Li\n0.937997 0.755121 0.121594 Li\n0.062003 0.244879 0.878406 Li\n0.254244 0.530016 0.344007 Li\n0.851338 0.638619 0.929304 Sn\n0.147385 0.864712 0.570792 Sn\n0.354185 0.877708 0.175038 Sn\n0.654328 0.626658 0.329169 Sn\n0.345672 0.373342 0.670831 Sn\n0.645815 0.122292 0.824962 Sn\n0.852615 0.135288 0.429208 Sn\n0.148662 0.361381 0.070696 Sn\n0.749187 0.731823 0.521929 P\n0.041504 0.018860 0.228111 P\n0.465183 0.375261 0.872364 P\n0.037448 0.520400 0.732276 P\n0.752718 0.232930 0.017854 P\n0.454726 0.870855 0.376380 P\n0.545274 0.129145 0.623620 P\n0.247282 0.767070 0.982146 P\n0.962552 0.479600 0.267724 P\n0.534817 0.624739 0.127636 P\n0.958496 0.981140 0.771889 P\n0.250813 0.268177 0.478071 P\n0.789286 0.690609 0.423466 O\n0.495682 0.431264 0.765233 O\n0.610952 0.527030 0.896736 O\n0.875707 0.699193 0.569118 O\n0.478297 0.214077 0.892295 O\n0.179320 0.961778 0.241255 O\n0.874421 0.861496 0.871909 O\n0.998447 0.894059 0.693617 O\n0.199340 0.082132 0.487360 O\n0.738800 0.670450 0.065279 O\n0.145124 0.141087 0.770831 O\n0.460875 0.385064 0.412389 O\n0.840709 0.373361 0.735793 O\n0.546170 0.110872 0.083170 O\n0.255250 0.822100 0.443207 O\n0.790829 0.415638 0.010355 O\n0.013651 0.611677 0.810826 O\n0.126268 0.642612 0.632911 O\n0.485001 0.934809 0.271800 O\n0.795904 0.195355 0.916561 O\n0.103884 0.789104 0.947207 O\n0.836800 0.552779 0.252803 O\n0.390996 0.990922 0.597472 O\n0.542235 0.300673 0.611688 O\n0.457765 0.699327 0.388312 O\n0.609004 0.009078 0.402528 O\n0.163200 0.447221 0.747197 O\n0.896116 0.210896 0.052793 O\n0.204096 0.804645 0.083439 O\n0.514999 0.065191 0.728200 O\n0.873732 0.357388 0.367089 O\n0.986349 0.388323 0.189174 O\n0.209171 0.584362 0.989645 O\n0.744750 0.177900 0.556793 O\n0.453830 0.889128 0.916830 O\n0.159291 0.626639 0.264207 O\n0.539125 0.614936 0.587611 O\n0.854876 0.858913 0.229169 O\n0.261200 0.329550 0.934721 O\n0.800660 0.917868 0.512640 O\n0.001553 0.105941 0.306383 O\n0.125579 0.138504 0.128091 O\n0.820680 0.038222 0.758745 O\n0.521703 0.785923 0.107705 O\n0.124293 0.300807 0.430882 O\n0.389048 0.472970 0.103264 O\n0.504318 0.568736 0.234767 O\n0.210714 0.309391 0.576534 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.628017836448128,
"density_atomic": 0.0743038590280007,
"volume": 968.9940864695532,
"volume_molar": 8.10474831156564,
"formula_full": "Li4 Sn8 P12 O48",
"formula_reduced": "LiSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -409.11705917,
"energy_per_atom": -5.682181377361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.14105917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.216000Z",
"spacegroup": 2
},
{
"id": "mp-18859",
"created_at": "2022-09-04T14:45:57.710486Z",
"structure_string": "Sr10 Cr6 O24 F2\n1.0\n5.046868 -8.741431 0.000000\n5.046868 8.741431 0.000000\n0.000000 0.000000 7.503679\nSr Cr O F\n10 6 24 2\ndirect\n0.993747 0.242369 0.250000 Sr\n0.757631 0.751378 0.250000 Sr\n0.751378 0.993747 0.750000 Sr\n0.006253 0.757631 0.750000 Sr\n0.242369 0.248622 0.750000 Sr\n0.248622 0.006253 0.250000 Sr\n0.333333 0.666667 0.500031 Sr\n0.666667 0.333333 0.000031 Sr\n0.666667 0.333333 0.499969 Sr\n0.333333 0.666667 0.999969 Sr\n0.630493 0.601065 0.750000 Cr\n0.029427 0.630493 0.250000 Cr\n0.601065 0.970573 0.250000 Cr\n0.398935 0.029427 0.750000 Cr\n0.970573 0.369507 0.750000 Cr\n0.369507 0.398935 0.250000 Cr\n0.521464 0.689241 0.750000 O\n0.597024 0.129097 0.750000 O\n0.252558 0.342988 0.434338 O\n0.909570 0.252558 0.934338 O\n0.342988 0.090430 0.934338 O\n0.657012 0.909570 0.434338 O\n0.090430 0.747442 0.434338 O\n0.747442 0.657012 0.934338 O\n0.747442 0.657012 0.565662 O\n0.090430 0.747442 0.065662 O\n0.657012 0.909570 0.065662 O\n0.342988 0.090430 0.565662 O\n0.870903 0.467927 0.750000 O\n0.252558 0.342988 0.065662 O\n0.532073 0.402976 0.750000 O\n0.129097 0.532073 0.250000 O\n0.478536 0.310759 0.250000 O\n0.167776 0.478536 0.750000 O\n0.310759 0.832224 0.750000 O\n0.689241 0.167776 0.250000 O\n0.832224 0.521464 0.250000 O\n0.402976 0.870903 0.250000 O\n0.467927 0.597024 0.250000 O\n0.909570 0.252558 0.565662 O\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O-Sr",
"density": 4.038398207812491,
"density_atomic": 0.06343669782257128,
"volume": 662.0773375920597,
"volume_molar": 9.493149811870055,
"formula_full": "Sr10 Cr6 O24 F2",
"formula_reduced": "Sr5Cr3O12F",
"formula_anonymous": "AB3C5D12",
"energy": -314.41685835,
"energy_per_atom": -7.486115675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.01085835,
"band_gap": 1.0321,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9900724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.676000Z",
"spacegroup": 176
},
{
"id": "mp-1201870",
"created_at": "2022-09-04T14:45:57.712565Z",
"structure_string": "Be2 H96 C40 I12 N16 O8\n1.0\n-9.189447 -6.088693 3.836609\n9.189447 -6.088693 -3.836609\n9.531663 6.088693 15.997010\nBe H C I N O\n2 96 40 12 16 8\ndirect\n0.756010 0.006010 0.750000 Be\n0.243990 0.993990 0.250000 Be\n0.726878 0.771642 0.692629 H\n0.579013 0.034249 0.807371 H\n0.273122 0.228358 0.307371 H\n0.420987 0.965751 0.192629 H\n0.648552 0.669269 0.750142 H\n0.419128 0.898410 0.749858 H\n0.351448 0.330731 0.249858 H\n0.580872 0.101590 0.250142 H\n0.629481 0.597156 0.662725 H\n0.434431 0.966756 0.837275 H\n0.370519 0.402844 0.337275 H\n0.565569 0.033244 0.162725 H\n0.302243 0.591101 0.643810 H\n0.447290 0.658433 0.856190 H\n0.697757 0.408899 0.356190 H\n0.552710 0.341567 0.143810 H\n0.362915 0.493466 0.608304 H\n0.385161 0.754610 0.891696 H\n0.637085 0.506534 0.391696 H\n0.614839 0.245390 0.108304 H\n0.402954 0.535100 0.703803 H\n0.331297 0.699151 0.796197 H\n0.597046 0.464900 0.296197 H\n0.668703 0.300849 0.203803 H\n0.356256 0.618486 0.528048 H\n0.590438 0.828209 0.971952 H\n0.643744 0.381514 0.471952 H\n0.409562 0.171791 0.028047 H\n0.214629 0.638913 0.532487 H\n0.606426 0.682142 0.967513 H\n0.785371 0.361087 0.467513 H\n0.393574 0.317858 0.032487 H\n0.317795 0.729642 0.481171 H\n0.748472 0.836625 0.018829 H\n0.682205 0.270358 0.518829 H\n0.251528 0.163375 0.981171 H\n0.453631 0.985408 0.637013 H\n0.848395 0.816618 0.862987 H\n0.546369 0.014592 0.362987 H\n0.151605 0.183382 0.137013 H\n0.429147 0.958935 0.541972 H\n0.916963 0.887174 0.958028 H\n0.570853 0.041065 0.458028 H\n0.083037 0.112826 0.041972 H\n0.285667 0.883758 0.571834 H\n0.811924 0.713833 0.928166 H\n0.714333 0.116242 0.428166 H\n0.188076 0.286167 0.071834 H\n0.146739 0.061704 0.639352 H\n0.922352 0.507387 0.860648 H\n0.853261 0.938296 0.360648 H\n0.077648 0.492613 0.139352 H\n0.291090 0.136506 0.721802 H\n0.914704 0.569288 0.778198 H\n0.708910 0.863494 0.278198 H\n0.085296 0.430712 0.221802 H\n0.193340 0.961332 0.693208 H\n0.768124 0.500133 0.806792 H\n0.806660 0.038668 0.306792 H\n0.231876 0.499867 0.193208 H\n0.057272 0.992168 0.830914 H\n0.661255 0.226359 0.669086 H\n0.942728 0.007832 0.169086 H\n0.338745 0.773641 0.330914 H\n0.073916 0.873666 0.778385 H\n0.595282 0.295531 0.721615 H\n0.926084 0.126334 0.221615 H\n0.404718 0.704469 0.278385 H\n0.221975 0.024370 0.828645 H\n0.695725 0.393330 0.671355 H\n0.778025 0.975630 0.171355 H\n0.304275 0.606670 0.328645 H\n0.208940 0.280405 0.715647 H\n0.064758 0.493293 0.784353 H\n0.791060 0.719595 0.284353 H\n0.935242 0.506707 0.215647 H\n0.147942 0.252451 0.618590 H\n0.133861 0.529352 0.881410 H\n0.852058 0.747549 0.381410 H\n0.866139 0.470648 0.118590 H\n0.109477 0.351316 0.670598 H\n0.180717 0.438879 0.829402 H\n0.890523 0.648684 0.329402 H\n0.819283 0.561121 0.170598 H\n0.783669 0.055436 0.617135 H\n0.938301 0.166535 0.882865 H\n0.216331 0.944564 0.382865 H\n0.061699 0.833465 0.117135 H\n0.864164 0.232021 0.637425 H\n0.094596 0.226738 0.862575 H\n0.135836 0.767979 0.362575 H\n0.905404 0.773262 0.137425 H\n0.881351 0.150930 0.564693 H\n0.086237 0.316658 0.935307 H\n0.118649 0.849070 0.435307 H\n0.913763 0.683342 0.064693 H\n0.637481 0.683096 0.693895 C\n0.489201 0.943587 0.806105 C\n0.362519 0.316904 0.306105 C\n0.510799 0.056413 0.193895 C\n0.387846 0.571351 0.652912 C\n0.418440 0.734934 0.847088 C\n0.612154 0.428649 0.347088 C\n0.581560 0.265066 0.152912 C\n0.319437 0.688874 0.530716 C\n0.658158 0.788721 0.969284 C\n0.680563 0.311126 0.469284 C\n0.341842 0.211279 0.030716 C\n0.394670 0.913828 0.585791 C\n0.828037 0.808879 0.914209 C\n0.605330 0.086172 0.414209 C\n0.171963 0.191121 0.085791 C\n0.187484 0.052850 0.695011 C\n0.857839 0.492473 0.804989 C\n0.812516 0.947150 0.304989 C\n0.142161 0.507527 0.195011 C\n0.112566 0.979229 0.797147 C\n0.682082 0.315419 0.702853 C\n0.887434 0.020771 0.202853 C\n0.317918 0.684581 0.297147 C\n0.123303 0.264101 0.668033 C\n0.096069 0.455270 0.831967 C\n0.876697 0.735899 0.331967 C\n0.903931 0.544730 0.168033 C\n0.873701 0.146853 0.619386 C\n0.027467 0.254315 0.880614 C\n0.126299 0.853147 0.380614 C\n0.972533 0.745685 0.119386 C\n0.519260 0.805440 0.644798 C\n0.660642 0.874463 0.855202 C\n0.480740 0.194560 0.355202 C\n0.339358 0.125537 0.144798 C\n0.990460 0.066464 0.713130 C\n0.853333 0.277330 0.786870 C\n0.009540 0.933536 0.286870 C\n0.146667 0.722670 0.213130 C\n0.656445 0.782080 0.474525 I\n0.807556 0.181921 0.025475 I\n0.343555 0.217920 0.525475 I\n0.192444 0.818079 0.974525 I\n0.855344 0.710359 0.559093 I\n0.651265 0.296251 0.940907 I\n0.144656 0.289641 0.440907 I\n0.348735 0.703749 0.059093 I\n0.050399 0.629883 0.645791 I\n0.484093 0.404608 0.854209 I\n0.949601 0.370117 0.354209 I\n0.515907 0.595392 0.145791 I\n0.514289 0.691509 0.661276 N\n0.530234 0.853014 0.838724 N\n0.485711 0.308491 0.338724 N\n0.469766 0.146986 0.161276 N\n0.410749 0.798116 0.592572 N\n0.705544 0.818177 0.907428 N\n0.589251 0.201884 0.407428 N\n0.294456 0.181823 0.092572 N\n0.097333 0.043126 0.735939 N\n0.807187 0.361394 0.764061 N\n0.902667 0.956874 0.264061 N\n0.192813 0.638606 0.235939 N\n0.996356 0.151904 0.667616 N\n0.984287 0.328740 0.832384 N\n0.003644 0.848096 0.332384 N\n0.015713 0.671260 0.167616 N\n0.621907 0.919369 0.677086 O\n0.742283 0.944821 0.822914 O\n0.378093 0.080631 0.322914 O\n0.257717 0.055179 0.177086 O\n0.888578 0.007002 0.735486 O\n0.771516 0.153092 0.764514 O\n0.111422 0.992998 0.264514 O\n0.228484 0.846908 0.235486 O\n",
"nsites": 174,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Be-C-H-I-N-O",
"density": 1.8349038783584835,
"density_atomic": 0.07783707604547282,
"volume": 2235.438544715481,
"volume_molar": 7.736853779658724,
"formula_full": "Be2 H96 C40 I12 N16 O8",
"formula_reduced": "BeH48C20I6(N2O)4",
"formula_anonymous": "AB4C6D8E20F48",
"energy": -946.32412577,
"energy_per_atom": -5.438644400977012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.82812577,
"band_gap": 2.0372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.200000Z",
"spacegroup": 15
},
{
"id": "mp-1208883",
"created_at": "2022-09-04T14:45:57.716174Z",
"structure_string": "Sm4 As4 Se4\n1.0\n3.965720 0.000000 0.000000\n0.000000 4.016459 0.000000\n0.000000 0.000000 17.943050\nSm As Se\n4 4 4\ndirect\n0.750000 0.728996 0.639117 Sm\n0.250000 0.271004 0.360883 Sm\n0.750000 0.771004 0.139117 Sm\n0.250000 0.228996 0.860883 Sm\n0.250000 0.707170 0.997636 As\n0.750000 0.292830 0.002364 As\n0.250000 0.792830 0.497636 As\n0.750000 0.207170 0.502364 As\n0.750000 0.730921 0.812625 Se\n0.250000 0.269079 0.187375 Se\n0.750000 0.769079 0.312625 Se\n0.250000 0.230921 0.687375 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"As",
"Se"
],
"chemical_system": "As-Se-Sm",
"density": 7.070758954832745,
"density_atomic": 0.041987459033296294,
"volume": 285.79962389445694,
"volume_molar": 14.34271303539566,
"formula_full": "Sm4 As4 Se4",
"formula_reduced": "SmAsSe",
"formula_anonymous": "ABC",
"energy": -70.85305310000001,
"energy_per_atom": -5.904421091666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.9650531,
"band_gap": 0.5545000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.737000Z",
"spacegroup": 62
}
]
}