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=-energy_above_hull&page=157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=155",
"results": [
{
"id": "mp-1087496",
"created_at": "2022-09-04T14:47:33.157328Z",
"structure_string": "Np2 Cu2 P2 O2\n1.0\n3.769351 0.000000 0.000000\n0.000000 3.769351 0.000000\n0.000000 0.000000 8.190255\nNp Cu P O\n2 2 2 2\ndirect\n0.000000 0.500000 0.340218 Np\n0.500000 0.000000 0.659782 Np\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.823685 P\n0.500000 0.000000 0.176315 P\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Np",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Np-O-P",
"density": 9.918072182285904,
"density_atomic": 0.068747894563819,
"volume": 116.36720005401129,
"volume_molar": 8.759745732154196,
"formula_full": "Np2 Cu2 P2 O2",
"formula_reduced": "NpCuPO",
"formula_anonymous": "ABCD",
"energy": -68.42243931,
"energy_per_atom": -8.55280491375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.04843931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1124551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.296000Z",
"spacegroup": 129
},
{
"id": "mp-1232265",
"created_at": "2022-09-04T14:47:32.117996Z",
"structure_string": "Tm16 Mg8 S32\n1.0\n12.498700 0.000000 0.000000\n0.000000 7.452552 0.000000\n0.000000 0.000000 12.694889\nTm Mg S\n16 8 32\ndirect\n0.109150 0.882515 0.685934 Tm\n0.890850 0.117485 0.185934 Tm\n0.390850 0.882515 0.185934 Tm\n0.609150 0.117485 0.685934 Tm\n0.127970 0.381318 0.326334 Tm\n0.872030 0.618682 0.826334 Tm\n0.372030 0.381318 0.826334 Tm\n0.627970 0.618682 0.326334 Tm\n0.133569 0.629018 0.991520 Tm\n0.866431 0.370982 0.491520 Tm\n0.366431 0.629018 0.491520 Tm\n0.633569 0.370982 0.991520 Tm\n0.133666 0.129125 0.990596 Tm\n0.866334 0.870875 0.490596 Tm\n0.366334 0.129125 0.490596 Tm\n0.633666 0.870875 0.990596 Tm\n0.110017 0.380803 0.689978 Mg\n0.889983 0.619197 0.189978 Mg\n0.389983 0.380803 0.189978 Mg\n0.610017 0.619197 0.689978 Mg\n0.126083 0.878051 0.321889 Mg\n0.873917 0.121949 0.821889 Mg\n0.373917 0.878051 0.821889 Mg\n0.626083 0.121949 0.321889 Mg\n0.013546 0.876788 0.877062 S\n0.986454 0.123212 0.377062 S\n0.486454 0.876788 0.377062 S\n0.513546 0.123212 0.877062 S\n0.033682 0.376181 0.131140 S\n0.966318 0.623819 0.631140 S\n0.466318 0.376181 0.631140 S\n0.533682 0.623819 0.131140 S\n0.020831 0.374354 0.870389 S\n0.979169 0.625646 0.370389 S\n0.479169 0.374354 0.370389 S\n0.520831 0.625646 0.870389 S\n0.041354 0.873855 0.136342 S\n0.958646 0.126145 0.636342 S\n0.458646 0.873855 0.636342 S\n0.541354 0.126145 0.136342 S\n0.213423 0.879847 0.503946 S\n0.786577 0.120153 0.003946 S\n0.286577 0.879847 0.003946 S\n0.713423 0.120153 0.503946 S\n0.213978 0.379659 0.517947 S\n0.786022 0.620341 0.017947 S\n0.286022 0.379659 0.017947 S\n0.713978 0.620341 0.517947 S\n0.231528 0.129494 0.776664 S\n0.768472 0.870506 0.276664 S\n0.268472 0.129494 0.276664 S\n0.731528 0.870506 0.776664 S\n0.231924 0.632222 0.777260 S\n0.768076 0.367778 0.277260 S\n0.268076 0.632222 0.277260 S\n0.731924 0.367778 0.777260 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tm",
"density": 5.509603863669259,
"density_atomic": 0.04735755366595043,
"volume": 1182.4935129675712,
"volume_molar": 12.71632568371,
"formula_full": "Tm16 Mg8 S32",
"formula_reduced": "Tm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -337.4315752,
"energy_per_atom": -6.025563842857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.3355752,
"band_gap": 1.4815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.707000Z",
"spacegroup": 29
},
{
"id": "mp-723629",
"created_at": "2022-09-04T14:47:32.119480Z",
"structure_string": "Na2 I2\n1.0\n-2.214514 2.214514 8.363773\n2.214514 -2.214514 8.363773\n2.214514 2.214514 -8.363773\nNa I\n2 2\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 I\n0.000000 0.000000 0.000000 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"I"
],
"chemical_system": "I-Na",
"density": 3.0342051881592154,
"density_atomic": 0.02438040425289336,
"volume": 164.06618850568475,
"volume_molar": 24.70074202844819,
"formula_full": "Na2 I2",
"formula_reduced": "NaI",
"formula_anonymous": "AB",
"energy": -11.0580036,
"energy_per_atom": -2.7645009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.3000036,
"band_gap": 3.1737,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.937000Z",
"spacegroup": 141
},
{
"id": "mp-1227026",
"created_at": "2022-09-04T14:47:32.128434Z",
"structure_string": "Cd8 Fe2 S10\n1.0\n2.073357 17.826776 0.000000\n-2.073357 17.826776 0.000000\n0.000000 0.086293 6.793962\nCd Fe S\n8 2 10\ndirect\n0.930303 0.930303 0.498185 Cd\n0.331889 0.331889 0.494448 Cd\n0.734544 0.734544 0.495149 Cd\n0.132795 0.132795 0.500558 Cd\n0.531874 0.531874 0.500309 Cd\n0.462152 0.462152 0.003039 Cd\n0.669568 0.669568 0.002367 Cd\n0.065662 0.065662 0.001427 Cd\n0.861386 0.861386 0.997376 Fe\n0.268629 0.268629 0.002864 Fe\n0.924405 0.924405 0.118420 S\n0.332128 0.332128 0.108687 S\n0.739653 0.739653 0.110375 S\n0.133556 0.133556 0.122093 S\n0.530313 0.530313 0.122527 S\n0.464457 0.464457 0.623334 S\n0.864035 0.864035 0.649853 S\n0.265717 0.265717 0.652362 S\n0.666718 0.666718 0.622571 S\n0.065446 0.065446 0.624056 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"S"
],
"chemical_system": "Cd-Fe-S",
"density": 4.402830963303097,
"density_atomic": 0.03982263486898814,
"volume": 502.2269386693695,
"volume_molar": 15.122406590654151,
"formula_full": "Cd8 Fe2 S10",
"formula_reduced": "Cd4FeS5",
"formula_anonymous": "AB4C5",
"energy": -79.74286037,
"energy_per_atom": -3.9871430185000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.71286037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.680000Z",
"spacegroup": 8
},
{
"id": "mp-631299",
"created_at": "2022-09-04T14:47:32.215583Z",
"structure_string": "Nb1 Cr1 Co1\n1.0\n0.000000 2.920330 2.920330\n2.920330 0.000000 2.920330\n2.920330 2.920330 0.000000\nNb Cr Co\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Co\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Co"
],
"chemical_system": "Co-Cr-Nb",
"density": 6.795219782135579,
"density_atomic": 0.06022758779192898,
"volume": 49.81106017999987,
"volume_molar": 9.998973860293006,
"formula_full": "Nb1 Cr1 Co1",
"formula_reduced": "NbCrCo",
"formula_anonymous": "ABC",
"energy": -24.38659234,
"energy_per_atom": -8.128864113333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.38659234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.046156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.440000Z",
"spacegroup": 216
},
{
"id": "mp-560029",
"created_at": "2022-09-04T14:47:32.234552Z",
"structure_string": "Y6 Br2 O8\n1.0\n2.052187 -5.908918 0.000000\n2.052187 5.908918 0.000000\n0.000000 0.000000 11.718793\nY Br O\n6 2 8\ndirect\n0.314272 0.685728 0.103097 Y\n0.685728 0.314272 0.896903 Y\n0.685728 0.314272 0.603097 Y\n0.314272 0.685728 0.396903 Y\n0.618653 0.381347 0.250000 Y\n0.381347 0.618653 0.750000 Y\n0.000000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.191011 0.808989 0.250000 O\n0.269803 0.730197 0.589526 O\n0.269803 0.730197 0.910474 O\n0.808989 0.191011 0.750000 O\n0.730197 0.269803 0.410474 O\n0.433916 0.566084 0.250000 O\n0.566084 0.433916 0.750000 O\n0.730197 0.269803 0.089526 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Br",
"O"
],
"chemical_system": "Br-O-Y",
"density": 4.798224001412138,
"density_atomic": 0.056296605444729066,
"volume": 284.20896559577636,
"volume_molar": 10.697164975448516,
"formula_full": "Y6 Br2 O8",
"formula_reduced": "Y3BrO4",
"formula_anonymous": "AB3C4",
"energy": -141.30177086,
"energy_per_atom": -8.83136067875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.73777086,
"band_gap": 4.2046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.933000Z",
"spacegroup": 63
},
{
"id": "mp-1220259",
"created_at": "2022-09-04T14:47:32.273014Z",
"structure_string": "Nd3 Ga6 Co9\n1.0\n4.481890 -7.762860 0.000000\n4.481890 7.762860 0.000000\n0.000000 0.000000 3.979186\nNd Ga Co\n3 6 9\ndirect\n0.333333 0.666667 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.000000 Nd\n0.173821 0.826179 0.500000 Ga\n0.173821 0.347642 0.500000 Ga\n0.652358 0.826179 0.500000 Ga\n0.826179 0.173821 0.500000 Ga\n0.347642 0.173821 0.500000 Ga\n0.826179 0.652358 0.500000 Ga\n0.343941 0.000000 0.000000 Co\n0.000000 0.343941 0.000000 Co\n0.656059 0.656059 0.000000 Co\n0.000000 0.656059 0.000000 Co\n0.343941 0.343941 0.000000 Co\n0.656059 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Nd",
"density": 8.284782190867544,
"density_atomic": 0.06500777805323961,
"volume": 276.8899436196464,
"volume_molar": 9.263723419477637,
"formula_full": "Nd3 Ga6 Co9",
"formula_reduced": "NdGa2Co3",
"formula_anonymous": "AB2C3",
"energy": -101.81243468,
"energy_per_atom": -5.656246371111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.81243468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7979768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.567000Z",
"spacegroup": 191
},
{
"id": "mp-755278",
"created_at": "2022-09-04T14:47:32.381276Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n2.231494 4.792137 -0.000068\n0.000050 -0.000106 5.753740\n5.285372 -0.090895 0.000048\nLi V Cr O\n4 2 2 8\ndirect\n0.499984 0.250008 0.000011 Li\n0.000021 0.749988 0.499994 Li\n0.499978 0.002234 0.500018 Li\n0.000026 0.497761 0.999983 Li\n0.000076 0.997738 0.999946 V\n0.499913 0.502256 0.500048 V\n0.500135 0.750038 0.000010 Cr\n0.999850 0.249982 0.499978 Cr\n0.770200 0.249996 0.270218 O\n0.269752 0.750001 0.769732 O\n0.229739 0.249997 0.729742 O\n0.730321 0.750003 0.230318 O\n0.235133 0.999766 0.235152 O\n0.735167 0.500234 0.735150 O\n0.264842 0.500234 0.264855 O\n0.764862 0.999763 0.764846 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.087895464842116,
"density_atomic": 0.10891831931896864,
"volume": 146.89907170844054,
"volume_molar": 5.529043045884767,
"formula_full": "Li4 V2 Cr2 O8",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy": -123.33718873,
"energy_per_atom": -7.708574295625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.44318873,
"band_gap": 0.4553000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.263000Z",
"spacegroup": 119
},
{
"id": "mp-768898",
"created_at": "2022-09-04T14:47:32.601436Z",
"structure_string": "Li4 Mn8 S12 O48\n1.0\n8.808671 0.000000 0.000000\n0.000000 8.472227 0.000000\n0.000000 8.117603 12.490095\nLi Mn S O\n4 8 12 48\ndirect\n0.785278 0.983921 0.321418 Li\n0.285278 0.016079 0.178582 Li\n0.714722 0.983921 0.821418 Li\n0.214722 0.016079 0.678582 Li\n0.537413 0.365732 0.885409 Mn\n0.959807 0.144386 0.107954 Mn\n0.037413 0.634268 0.614591 Mn\n0.459807 0.855614 0.392046 Mn\n0.540193 0.144386 0.607954 Mn\n0.962587 0.365732 0.385409 Mn\n0.040193 0.855614 0.892046 Mn\n0.462587 0.634268 0.114591 Mn\n0.254200 0.454848 0.005570 S\n0.379108 0.747692 0.649274 S\n0.107697 0.039849 0.352156 S\n0.607697 0.960151 0.147844 S\n0.879108 0.252308 0.850726 S\n0.754200 0.545152 0.494430 S\n0.245800 0.454848 0.505570 S\n0.120892 0.747692 0.149274 S\n0.392303 0.039849 0.852156 S\n0.892303 0.960151 0.647844 S\n0.620892 0.252308 0.350726 S\n0.745800 0.545152 0.994430 S\n0.863369 0.405469 0.057208 O\n0.879936 0.807855 0.626403 O\n0.593039 0.106571 0.324515 O\n0.686786 0.526327 0.906196 O\n0.377477 0.480423 0.930709 O\n0.209233 0.711837 0.670672 O\n0.408701 0.830088 0.535393 O\n0.989273 0.091805 0.268826 O\n0.191914 0.259779 0.060435 O\n0.256951 0.022392 0.310611 O\n0.065211 0.859474 0.449100 O\n0.469408 0.579104 0.717107 O\n0.969408 0.420896 0.782893 O\n0.565211 0.140526 0.050900 O\n0.756951 0.977608 0.189389 O\n0.691914 0.740221 0.439565 O\n0.908701 0.169912 0.964607 O\n0.489273 0.908195 0.231174 O\n0.709233 0.288163 0.829328 O\n0.877477 0.519577 0.569291 O\n0.186786 0.473673 0.593804 O\n0.379936 0.192145 0.873597 O\n0.093039 0.893429 0.175485 O\n0.363369 0.594531 0.442792 O\n0.636631 0.405469 0.557208 O\n0.906961 0.106571 0.824515 O\n0.620064 0.807855 0.126403 O\n0.813214 0.526327 0.406196 O\n0.122523 0.480423 0.430709 O\n0.290767 0.711837 0.170672 O\n0.510727 0.091805 0.768826 O\n0.091299 0.830088 0.035393 O\n0.308086 0.259779 0.560435 O\n0.243049 0.022392 0.810611 O\n0.434789 0.859474 0.949100 O\n0.030592 0.579104 0.217107 O\n0.530592 0.420896 0.282893 O\n0.934789 0.140526 0.550900 O\n0.743049 0.977608 0.689389 O\n0.808086 0.740221 0.939565 O\n0.010727 0.908195 0.731174 O\n0.591299 0.169912 0.464607 O\n0.790767 0.288163 0.329328 O\n0.622523 0.519577 0.069291 O\n0.313214 0.473673 0.093804 O\n0.406961 0.893429 0.675485 O\n0.120064 0.192145 0.373597 O\n0.136631 0.594531 0.942792 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.8859954427245507,
"density_atomic": 0.07724293756221406,
"volume": 932.124052661886,
"volume_molar": 7.796364237377126,
"formula_full": "Li4 Mn8 S12 O48",
"formula_reduced": "LiMn2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -513.3463077700001,
"energy_per_atom": -7.12980983013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.02630777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9992188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.044000Z",
"spacegroup": 14
},
{
"id": "mp-17951",
"created_at": "2022-09-04T14:47:32.203310Z",
"structure_string": "Cs8 Zn6 F20\n1.0\n3.163847 -7.359792 0.000000\n3.163847 7.359792 0.000000\n0.000000 0.000000 14.140959\nCs Zn F\n8 6 20\ndirect\n0.255193 0.744807 0.609968 Cs\n0.744807 0.255193 0.390032 Cs\n0.244807 0.755193 0.109968 Cs\n0.755193 0.244807 0.890032 Cs\n0.955769 0.044231 0.638845 Cs\n0.044231 0.955769 0.361155 Cs\n0.544231 0.455769 0.138845 Cs\n0.455769 0.544231 0.861155 Cs\n0.621001 0.378999 0.655700 Zn\n0.378999 0.621001 0.344300 Zn\n0.878999 0.121001 0.155700 Zn\n0.121001 0.878999 0.844300 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.614145 0.813876 0.462259 F\n0.813876 0.614145 0.537741 F\n0.885855 0.686124 0.962259 F\n0.686124 0.885855 0.037741 F\n0.385855 0.186124 0.537741 F\n0.186124 0.385855 0.462259 F\n0.114145 0.313876 0.037741 F\n0.313876 0.114145 0.962259 F\n0.474649 0.525351 0.644811 F\n0.525351 0.474649 0.355189 F\n0.025351 0.974649 0.144811 F\n0.974649 0.025351 0.855189 F\n0.754231 0.245769 0.650400 F\n0.245769 0.754231 0.349600 F\n0.361957 0.138043 0.750000 F\n0.138043 0.361957 0.250000 F\n0.638043 0.861957 0.250000 F\n0.861957 0.638043 0.750000 F\n0.254231 0.745769 0.849600 F\n0.745769 0.254231 0.150400 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cs",
"Zn",
"F"
],
"chemical_system": "Cs-F-Zn",
"density": 4.628633698446078,
"density_atomic": 0.051628444953564646,
"volume": 658.5516962709236,
"volume_molar": 11.664385331412555,
"formula_full": "Cs8 Zn6 F20",
"formula_reduced": "Cs4Zn3F10",
"formula_anonymous": "A3B4C10",
"energy": -148.40646483,
"energy_per_atom": -4.364896024411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.16646483,
"band_gap": 4.4371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.268000Z",
"spacegroup": 64
},
{
"id": "mp-1199090",
"created_at": "2022-09-04T14:47:32.223551Z",
"structure_string": "Ce10 Sn20 Rh8\n1.0\n14.115092 0.000000 0.000000\n0.000000 14.115092 0.000000\n0.000000 0.000000 4.622422\nCe Sn Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.676354 0.176354 0.500000 Ce\n0.323646 0.823646 0.500000 Ce\n0.176354 0.323646 0.500000 Ce\n0.823646 0.676354 0.500000 Ce\n0.889289 0.389289 0.500000 Ce\n0.110711 0.610711 0.500000 Ce\n0.389289 0.110711 0.500000 Ce\n0.610711 0.889289 0.500000 Ce\n0.568614 0.068614 0.000000 Sn\n0.431386 0.931386 0.000000 Sn\n0.068614 0.431386 0.000000 Sn\n0.931386 0.568614 0.000000 Sn\n0.654331 0.699520 0.000000 Sn\n0.345669 0.300480 0.000000 Sn\n0.154331 0.800480 0.000000 Sn\n0.845669 0.199520 0.000000 Sn\n0.300480 0.654331 0.000000 Sn\n0.699520 0.345669 0.000000 Sn\n0.199520 0.154331 0.000000 Sn\n0.800480 0.845669 0.000000 Sn\n0.661163 0.504033 0.500000 Sn\n0.338837 0.495967 0.500000 Sn\n0.161163 0.995967 0.500000 Sn\n0.838837 0.004033 0.500000 Sn\n0.495967 0.661163 0.500000 Sn\n0.504033 0.338837 0.500000 Sn\n0.004033 0.161163 0.500000 Sn\n0.995967 0.838837 0.500000 Sn\n0.746656 0.529155 0.000000 Rh\n0.253344 0.470845 0.000000 Rh\n0.246656 0.970845 0.000000 Rh\n0.753344 0.029155 0.000000 Rh\n0.470845 0.746656 0.000000 Rh\n0.529155 0.253344 0.000000 Rh\n0.029155 0.246656 0.000000 Rh\n0.970845 0.753344 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Rh"
],
"chemical_system": "Ce-Rh-Sn",
"density": 8.291595218113729,
"density_atomic": 0.041261648855518446,
"volume": 920.9520475795958,
"volume_molar": 14.595007536143534,
"formula_full": "Ce10 Sn20 Rh8",
"formula_reduced": "Ce5(Sn5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -224.08719301,
"energy_per_atom": -5.897031395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.08719301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5608888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.218000Z",
"spacegroup": 127
},
{
"id": "mp-735023",
"created_at": "2022-09-04T14:47:32.234095Z",
"structure_string": "H48 C12 S12 N24\n1.0\n5.640762 0.000000 0.000000\n0.000000 7.435416 0.000000\n0.000000 0.000000 25.468110\nH C S N\n48 12 12 24\ndirect\n0.965572 0.523528 0.204856 H\n0.534428 0.023528 0.295144 H\n0.034428 0.476472 0.704856 H\n0.465572 0.976472 0.795144 H\n0.034428 0.476472 0.795144 H\n0.465572 0.976472 0.704856 H\n0.965572 0.523528 0.295144 H\n0.534428 0.023528 0.204856 H\n0.228868 0.497356 0.169390 H\n0.271132 0.997356 0.330610 H\n0.771132 0.502644 0.669390 H\n0.728868 0.002644 0.830610 H\n0.771132 0.502644 0.830610 H\n0.728868 0.002644 0.669390 H\n0.228868 0.497356 0.330610 H\n0.271132 0.997356 0.169390 H\n0.925507 0.726707 0.045995 H\n0.574493 0.226707 0.454005 H\n0.074493 0.273293 0.545995 H\n0.425507 0.773293 0.954005 H\n0.074493 0.273293 0.954005 H\n0.425507 0.773293 0.545995 H\n0.925507 0.726707 0.454005 H\n0.574493 0.226707 0.045995 H\n0.722653 0.597416 0.008694 H\n0.777347 0.097416 0.491306 H\n0.277347 0.402584 0.508694 H\n0.222653 0.902584 0.991306 H\n0.277347 0.402584 0.991306 H\n0.222653 0.902584 0.508694 H\n0.722653 0.597416 0.491306 H\n0.777347 0.097416 0.008694 H\n0.856824 0.783415 0.132876 H\n0.643176 0.283415 0.367124 H\n0.143176 0.216585 0.632876 H\n0.356825 0.716585 0.867124 H\n0.143176 0.216585 0.867124 H\n0.356825 0.716585 0.632876 H\n0.856824 0.783415 0.367124 H\n0.643176 0.283415 0.132876 H\n0.615021 0.683048 0.164821 H\n0.884979 0.183048 0.335179 H\n0.384979 0.316952 0.664821 H\n0.115021 0.816952 0.835179 H\n0.384979 0.316952 0.835179 H\n0.115021 0.816952 0.664821 H\n0.615021 0.683048 0.335179 H\n0.884979 0.183048 0.164821 H\n0.265221 0.488749 0.250000 C\n0.234779 0.988749 0.250000 C\n0.734779 0.511251 0.750000 C\n0.765221 0.011251 0.750000 C\n0.631321 0.634883 0.085738 C\n0.868679 0.134883 0.414262 C\n0.368679 0.365117 0.585738 C\n0.131321 0.865117 0.914262 C\n0.368679 0.365117 0.914262 C\n0.131321 0.865117 0.585738 C\n0.631321 0.634883 0.414262 C\n0.868679 0.134883 0.085738 C\n0.566116 0.459979 0.250000 S\n0.933884 0.959979 0.250000 S\n0.433884 0.540021 0.750000 S\n0.066116 0.040021 0.750000 S\n0.373299 0.513416 0.082088 S\n0.126701 0.013416 0.417912 S\n0.626701 0.486584 0.582088 S\n0.873299 0.986584 0.917912 S\n0.626701 0.486584 0.917912 S\n0.873299 0.986584 0.582088 S\n0.373299 0.513416 0.417912 S\n0.126701 0.013416 0.082088 S\n0.142922 0.498010 0.204883 N\n0.357078 0.998010 0.295117 N\n0.857078 0.501990 0.704883 N\n0.642922 0.001990 0.795117 N\n0.857078 0.501990 0.795117 N\n0.642922 0.001990 0.704883 N\n0.142922 0.498010 0.295117 N\n0.357078 0.998010 0.204883 N\n0.770585 0.655124 0.043522 N\n0.729415 0.155124 0.456478 N\n0.229415 0.344876 0.543522 N\n0.270585 0.844876 0.956478 N\n0.229415 0.344876 0.956478 N\n0.270585 0.844876 0.543522 N\n0.770585 0.655124 0.456478 N\n0.729415 0.155124 0.043522 N\n0.700949 0.712826 0.130762 N\n0.799051 0.212826 0.369238 N\n0.299051 0.287174 0.630762 N\n0.200949 0.787174 0.869238 N\n0.299051 0.287174 0.869238 N\n0.200949 0.787174 0.630762 N\n0.700949 0.712826 0.369238 N\n0.799051 0.212826 0.130762 N\n",
"nsites": 96,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.4200193590945012,
"density_atomic": 0.08987346139123817,
"volume": 1068.168495058755,
"volume_molar": 6.700688575667905,
"formula_full": "H48 C12 S12 N24",
"formula_reduced": "H4CSN2",
"formula_anonymous": "ABC2D4",
"energy": -559.4289105500001,
"energy_per_atom": -5.827384484895834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.72891055,
"band_gap": 3.3742,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.281000Z",
"spacegroup": 62
}
]
}