HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12180",
"results": [
{
"id": "mp-1018890",
"created_at": "2022-09-04T14:41:16.810450Z",
"structure_string": "Pa1 P2\n1.0\n3.666660 0.000000 0.000000\n0.000000 3.666660 0.000000\n0.000000 0.000000 4.754077\nPa P\n1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.260928 P\n0.500000 0.500000 0.739072 P\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pa",
"P"
],
"chemical_system": "P-Pa",
"density": 7.611751908573048,
"density_atomic": 0.04693683070130471,
"volume": 63.91569168978017,
"volume_molar": 12.830309737620615,
"formula_full": "Pa1 P2",
"formula_reduced": "PaP2",
"formula_anonymous": "AB2",
"energy": -22.56976545,
"energy_per_atom": -7.52325515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.56976545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.909000Z",
"spacegroup": 123
},
{
"id": "mp-10873",
"created_at": "2022-09-04T14:41:16.817229Z",
"structure_string": "Sc1 Al1 Au2\n1.0\n0.000000 3.303943 3.303943\n3.303943 0.000000 3.303943\n3.303943 3.303943 0.000000\nSc Al Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Al",
"Au"
],
"chemical_system": "Al-Au-Sc",
"density": 10.724739608773339,
"density_atomic": 0.055453933466620975,
"volume": 72.13194357813579,
"volume_molar": 10.859717937997795,
"formula_full": "Sc1 Al1 Au2",
"formula_reduced": "ScAlAu2",
"formula_anonymous": "ABC2",
"energy": -19.44598505,
"energy_per_atom": -4.8614962625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.44598505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.559000Z",
"spacegroup": 225
},
{
"id": "mp-567687",
"created_at": "2022-09-04T14:41:22.355607Z",
"structure_string": "Cr2 I4\n1.0\n1.975581 -4.020933 0.000000\n1.975581 4.020933 0.000000\n0.000000 0.000000 14.657472\nCr I\n2 4\ndirect\n0.795347 0.204653 0.876414 Cr\n0.204653 0.795347 0.376414 Cr\n0.208901 0.791099 0.756592 I\n0.791099 0.208901 0.256592 I\n0.586805 0.413195 0.487994 I\n0.413195 0.586805 0.987994 I\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cr",
"I"
],
"chemical_system": "Cr-I",
"density": 4.361270116912747,
"density_atomic": 0.02576561447009496,
"volume": 232.86850026278015,
"volume_molar": 23.37278145254265,
"formula_full": "Cr2 I4",
"formula_reduced": "CrI2",
"formula_anonymous": "AB2",
"energy": -28.69565994,
"energy_per_atom": -4.78260999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.17965994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.943000Z",
"spacegroup": 36
},
{
"id": "mp-625392",
"created_at": "2022-09-04T14:41:16.762654Z",
"structure_string": "Lu4 H12 O12\n1.0\n4.110080 -5.808450 0.000000\n4.110080 5.808450 0.000000\n-4.098541 0.000000 5.816598\nLu H O\n4 12 12\ndirect\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.557665 0.387458 0.829463 H\n0.442335 0.612542 0.170537 H\n0.680720 0.728761 0.048124 H\n0.319280 0.271239 0.951876 H\n0.951876 0.319280 0.271239 H\n0.048124 0.680720 0.728761 H\n0.170537 0.442335 0.612542 H\n0.829463 0.557665 0.387458 H\n0.612542 0.170537 0.442335 H\n0.387458 0.829463 0.557665 H\n0.271239 0.951876 0.319280 H\n0.728761 0.048124 0.680720 H\n0.678833 0.509625 0.830211 O\n0.321167 0.490375 0.169789 O\n0.679247 0.849608 0.168873 O\n0.320753 0.150392 0.831127 O\n0.831127 0.320753 0.150392 O\n0.168873 0.679247 0.849608 O\n0.169789 0.321167 0.490375 O\n0.830211 0.678833 0.509625 O\n0.490375 0.169789 0.321167 O\n0.509625 0.830211 0.678833 O\n0.150392 0.831127 0.320753 O\n0.849608 0.168873 0.679247 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"H",
"O"
],
"chemical_system": "H-Lu-O",
"density": 5.404889903465423,
"density_atomic": 0.10082040915772758,
"volume": 277.7215469954665,
"volume_molar": 5.9731366003273365,
"formula_full": "Lu4 H12 O12",
"formula_reduced": "Lu(HO)3",
"formula_anonymous": "AB3C3",
"energy": -182.58501938,
"energy_per_atom": -6.520893549285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.34101938,
"band_gap": 4.9552000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.527000Z",
"spacegroup": 148
},
{
"id": "mp-1202516",
"created_at": "2022-09-04T14:41:16.763840Z",
"structure_string": "Hg4 H16 C8 S8 N24 Cl8\n1.0\n8.563320 0.000000 0.000000\n0.000000 11.269175 0.000000\n0.000000 0.000000 20.369179\nHg H C S N Cl\n4 16 8 8 24 8\ndirect\n0.224033 0.000000 0.250000 Hg\n0.275967 0.500000 0.750000 Hg\n0.775967 0.000000 0.750000 Hg\n0.724033 0.500000 0.250000 Hg\n0.265185 0.688167 0.273778 H\n0.234815 0.811833 0.773778 H\n0.234815 0.188167 0.726222 H\n0.265185 0.311833 0.226222 H\n0.734815 0.311833 0.726222 H\n0.765185 0.188167 0.226222 H\n0.765185 0.811833 0.273778 H\n0.734815 0.688167 0.773778 H\n0.040476 0.670979 0.497555 H\n0.459524 0.829021 0.997555 H\n0.459524 0.170979 0.502445 H\n0.040476 0.329021 0.002445 H\n0.959524 0.329021 0.502445 H\n0.540476 0.170979 0.002445 H\n0.540476 0.829021 0.497555 H\n0.959524 0.670979 0.997555 H\n0.084236 0.839788 0.464790 C\n0.415764 0.660212 0.964790 C\n0.415764 0.339788 0.535210 C\n0.084236 0.160212 0.035210 C\n0.915764 0.160212 0.535210 C\n0.584236 0.339788 0.035210 C\n0.584236 0.660212 0.464790 C\n0.915764 0.839788 0.964790 C\n0.143043 0.951294 0.425545 S\n0.356957 0.548706 0.925545 S\n0.356957 0.451294 0.574455 S\n0.143043 0.048706 0.074455 S\n0.856957 0.048706 0.574455 S\n0.643043 0.451294 0.074455 S\n0.643043 0.548706 0.425545 S\n0.856957 0.951294 0.925545 S\n0.123793 0.514760 0.388042 N\n0.376207 0.985240 0.888042 N\n0.376207 0.014760 0.611958 N\n0.123793 0.485240 0.111958 N\n0.876207 0.485240 0.611958 N\n0.623793 0.014760 0.111958 N\n0.623793 0.985240 0.388042 N\n0.876207 0.514760 0.888042 N\n0.158754 0.596918 0.361450 N\n0.341246 0.903082 0.861450 N\n0.341246 0.096918 0.638550 N\n0.158754 0.403082 0.138550 N\n0.841246 0.403082 0.638550 N\n0.658754 0.096918 0.138550 N\n0.658754 0.903082 0.361450 N\n0.841246 0.596918 0.861450 N\n0.029648 0.760394 0.497392 N\n0.470352 0.739606 0.997392 N\n0.470352 0.260394 0.502608 N\n0.029648 0.239606 0.002608 N\n0.970352 0.239606 0.502608 N\n0.529648 0.260394 0.002608 N\n0.529648 0.739606 0.497392 N\n0.970352 0.760394 0.997392 N\n0.848211 0.194934 0.278905 Cl\n0.651789 0.305066 0.778905 Cl\n0.651789 0.694934 0.721095 Cl\n0.848211 0.805066 0.221095 Cl\n0.151789 0.805066 0.721095 Cl\n0.348211 0.694934 0.221095 Cl\n0.348211 0.305066 0.278905 Cl\n0.151789 0.194934 0.778905 Cl\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Hg",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N-S",
"density": 1.5128892672421252,
"density_atomic": 0.034594024730392574,
"volume": 1965.6573795606562,
"volume_molar": 17.40803739065738,
"formula_full": "Hg4 H16 C8 S8 N24 Cl8",
"formula_reduced": "HgH4C2S2(N3Cl)2",
"formula_anonymous": "AB2C2D2E4F6",
"energy": -396.03245677000007,
"energy_per_atom": -5.824006717205883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.43245677,
"band_gap": 3.0082,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2375851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.086000Z",
"spacegroup": 60
},
{
"id": "mp-3056",
"created_at": "2022-09-04T14:41:16.783769Z",
"structure_string": "Na1 Tl1 O2\n1.0\n5.666209 -1.707923 0.000000\n5.666209 1.707923 0.000000\n5.151403 0.000000 2.913070\nNa Tl O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.741766 0.741766 0.741766 O\n0.258234 0.258234 0.258234 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"O"
],
"chemical_system": "Na-O-Tl",
"density": 7.638888596795103,
"density_atomic": 0.07094441278224412,
"volume": 56.382170816996535,
"volume_molar": 8.488534225357935,
"formula_full": "Na1 Tl1 O2",
"formula_reduced": "NaTlO2",
"formula_anonymous": "ABC2",
"energy": -19.27967548,
"energy_per_atom": -4.81991887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.90567548,
"band_gap": 0.6208,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.897000Z",
"spacegroup": 166
},
{
"id": "mp-1179258",
"created_at": "2022-09-04T14:41:16.785175Z",
"structure_string": "Sr4 Ca2 W2 O12\n1.0\n5.908429 0.000000 0.000000\n0.000000 5.965679 0.000000\n0.000000 0.000000 8.375125\nSr Ca W O\n4 2 2 12\ndirect\n0.000000 0.516291 0.254576 Sr\n0.500000 0.990695 0.248230 Sr\n0.000000 0.516291 0.745424 Sr\n0.500000 0.990695 0.751770 Sr\n0.500000 0.472758 0.000000 Ca\n0.000000 0.996899 0.500000 Ca\n0.000000 0.968128 0.000000 W\n0.500000 0.491447 0.500000 W\n0.269176 0.725857 0.500000 O\n0.264352 0.263610 0.500000 O\n0.000000 0.958413 0.232661 O\n0.000000 0.958413 0.767339 O\n0.500000 0.484238 0.732188 O\n0.222770 0.723579 0.000000 O\n0.730824 0.725857 0.500000 O\n0.777230 0.723579 0.000000 O\n0.755142 0.182701 0.000000 O\n0.735648 0.263610 0.500000 O\n0.500000 0.484238 0.267812 O\n0.244858 0.182701 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-Sr-W",
"density": 5.57053023437481,
"density_atomic": 0.06774960939624862,
"volume": 295.20465399328816,
"volume_molar": 8.888819896773388,
"formula_full": "Sr4 Ca2 W2 O12",
"formula_reduced": "Sr2CaWO6",
"formula_anonymous": "ABC2D6",
"energy": -155.59735481,
"energy_per_atom": -7.7798677405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.47735481,
"band_gap": 3.1576,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.059000Z",
"spacegroup": 25
},
{
"id": "mp-1192860",
"created_at": "2022-09-04T14:41:16.806599Z",
"structure_string": "Rb8 Be4 F16\n1.0\n0.000000 -5.987671 0.000000\n-7.783467 0.000000 0.000000\n0.000000 0.000000 -10.488270\nRb Be F\n8 4 16\ndirect\n0.754436 0.338502 0.587808 Rb\n0.254436 0.661498 0.412192 Rb\n0.254436 0.161498 0.087808 Rb\n0.754436 0.838502 0.912192 Rb\n0.257932 0.497362 0.810765 Rb\n0.757932 0.502638 0.189235 Rb\n0.757932 0.002638 0.310765 Rb\n0.257932 0.997362 0.689235 Rb\n0.753958 0.266834 0.912922 Be\n0.253958 0.733166 0.087078 Be\n0.253958 0.233166 0.412922 Be\n0.753958 0.766834 0.587078 Be\n0.546163 0.195315 0.839006 F\n0.046163 0.804685 0.160994 F\n0.046163 0.304685 0.339006 F\n0.546163 0.695315 0.660994 F\n0.974674 0.205378 0.845310 F\n0.474674 0.794622 0.154690 F\n0.474674 0.294622 0.345310 F\n0.974674 0.705378 0.654690 F\n0.743295 0.466947 0.915611 F\n0.243295 0.533053 0.084389 F\n0.243295 0.033053 0.415611 F\n0.743295 0.966947 0.584389 F\n0.251542 0.312434 0.552470 F\n0.751542 0.687566 0.447530 F\n0.751542 0.187566 0.052470 F\n0.251542 0.812434 0.947530 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Be",
"F"
],
"chemical_system": "Be-F-Rb",
"density": 3.477881211122422,
"density_atomic": 0.057282657057018904,
"volume": 488.80414140232574,
"volume_molar": 10.513026227127675,
"formula_full": "Rb8 Be4 F16",
"formula_reduced": "Rb2BeF4",
"formula_anonymous": "AB2C4",
"energy": -146.05133562,
"energy_per_atom": -5.2161191292857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.65933562,
"band_gap": 6.638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.506000Z",
"spacegroup": 33
},
{
"id": "mp-1045717",
"created_at": "2022-09-04T14:41:16.807095Z",
"structure_string": "Ca2 W4 O12\n1.0\n-5.518685 0.000000 0.000000\n-0.000730 -5.583033 0.000000\n-0.003211 -0.028341 7.816473\nCa W O\n2 4 12\ndirect\n0.508501 0.540328 0.250853 Ca\n0.008552 0.955896 0.749410 Ca\n0.501499 0.003154 0.998754 W\n0.000247 0.493753 0.999675 W\n0.001084 0.497774 0.498733 W\n0.499309 0.007196 0.498971 W\n0.703350 0.297315 0.458028 O\n0.197955 0.213168 0.539737 O\n0.795874 0.770464 0.029233 O\n0.280510 0.711374 0.975266 O\n0.283110 0.720104 0.529782 O\n0.791076 0.775679 0.472851 O\n0.190324 0.213071 0.958738 O\n0.710473 0.300368 0.039876 O\n0.079818 0.484698 0.244879 O\n0.574448 0.015018 0.743845 O\n0.449582 0.983549 0.255598 O\n0.946466 0.517149 0.755663 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 6.946744292239614,
"density_atomic": 0.07474047823591318,
"volume": 240.83335328928774,
"volume_molar": 8.057401962282777,
"formula_full": "Ca2 W4 O12",
"formula_reduced": "Ca(WO3)2",
"formula_anonymous": "AB2C6",
"energy": -159.16155715000002,
"energy_per_atom": -8.842308730555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.16555715,
"band_gap": 1.1728,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.801000Z",
"spacegroup": 1
},
{
"id": "mp-1217721",
"created_at": "2022-09-04T14:41:16.817555Z",
"structure_string": "Tb6 Al8 Fe4\n1.0\n-3.822610 -3.835677 -0.052034\n-0.042143 3.826163 -3.840242\n7.688023 -7.818621 -7.762075\nTb Al Fe\n6 8 4\ndirect\n0.337673 0.668614 0.919330 Tb\n0.011846 0.002551 0.246169 Tb\n0.668143 0.330687 0.583000 Tb\n0.331857 0.669313 0.667000 Tb\n0.988155 0.997449 0.003831 Tb\n0.662327 0.331386 0.330670 Tb\n0.168166 0.335524 0.456428 Al\n0.831834 0.664476 0.793572 Al\n0.343404 0.679225 0.286191 Al\n0.000000 0.000000 0.625000 Al\n0.656596 0.320775 0.963809 Al\n0.000000 0.500000 0.125000 Al\n0.666972 0.832782 0.456978 Al\n0.333028 0.167218 0.793022 Al\n0.500000 0.500000 0.125000 Fe\n0.166204 0.832987 0.457915 Fe\n0.833796 0.167013 0.792085 Fe\n0.500000 0.000000 0.125000 Fe\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Tb",
"density": 6.71702346343926,
"density_atomic": 0.052277688476562154,
"volume": 344.31514714102184,
"volume_molar": 11.519523788240805,
"formula_full": "Tb6 Al8 Fe4",
"formula_reduced": "Tb3(Al2Fe)2",
"formula_anonymous": "A2B3C4",
"energy": -98.03266824,
"energy_per_atom": -5.446259346666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.03266824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1303451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.933000Z",
"spacegroup": 2
},
{
"id": "mp-1192037",
"created_at": "2022-09-04T14:41:16.953227Z",
"structure_string": "La2 P6 O14\n1.0\n6.935167 0.000000 0.000000\n-1.143784 8.218889 0.000000\n-0.877519 -3.999148 8.145088\nLa P O\n2 6 14\ndirect\n0.619392 0.836429 0.774301 La\n0.380608 0.163571 0.225699 La\n0.172865 0.868041 0.808655 P\n0.827135 0.131959 0.191345 P\n0.956151 0.787400 0.176761 P\n0.043849 0.212600 0.823239 P\n0.484135 0.340982 0.695801 P\n0.515865 0.659018 0.304199 P\n0.958176 0.791049 0.796361 O\n0.041824 0.208951 0.203639 O\n0.314711 0.883384 0.956704 O\n0.685289 0.116616 0.043296 O\n0.812600 0.905949 0.140178 O\n0.187400 0.094051 0.859822 O\n0.161075 0.897002 0.251718 O\n0.838925 0.102998 0.748282 O\n0.393771 0.267127 0.515215 O\n0.606229 0.732873 0.484785 O\n0.566202 0.544849 0.775764 O\n0.433798 0.455151 0.224236 O\n0.269524 0.800629 0.657216 O\n0.730476 0.199371 0.342784 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"P",
"O"
],
"chemical_system": "La-O-P",
"density": 2.4595045953428007,
"density_atomic": 0.04738674319538737,
"volume": 464.26486642663986,
"volume_molar": 12.708492616108288,
"formula_full": "La2 P6 O14",
"formula_reduced": "LaP3O7",
"formula_anonymous": "AB3C7",
"energy": -170.30015669,
"energy_per_atom": -7.740916213181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.68215669,
"band_gap": 2.6432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.811000Z",
"spacegroup": 2
},
{
"id": "mp-755405",
"created_at": "2022-09-04T14:41:16.786900Z",
"structure_string": "Sr4 Nd8 O16\n1.0\n3.569392 0.000000 0.000000\n0.000000 10.422819 0.000000\n0.000000 0.000000 12.412268\nSr Nd O\n4 8 16\ndirect\n0.750000 0.247420 0.351143 Sr\n0.250000 0.252580 0.851143 Sr\n0.750000 0.747420 0.148857 Sr\n0.250000 0.752580 0.648857 Sr\n0.750000 0.076164 0.612920 Nd\n0.750000 0.080973 0.112424 Nd\n0.250000 0.419027 0.612424 Nd\n0.250000 0.423836 0.112920 Nd\n0.750000 0.576164 0.887080 Nd\n0.750000 0.580973 0.387576 Nd\n0.250000 0.919027 0.887576 Nd\n0.250000 0.923836 0.387080 Nd\n0.250000 0.011012 0.715447 O\n0.750000 0.074762 0.920348 O\n0.250000 0.130714 0.479435 O\n0.250000 0.212916 0.184390 O\n0.750000 0.287084 0.684390 O\n0.750000 0.369286 0.979435 O\n0.250000 0.425238 0.420348 O\n0.750000 0.488988 0.215447 O\n0.250000 0.511012 0.784553 O\n0.750000 0.574762 0.579652 O\n0.250000 0.630714 0.020565 O\n0.250000 0.712916 0.315610 O\n0.750000 0.787084 0.815610 O\n0.750000 0.869286 0.520565 O\n0.250000 0.925238 0.079652 O\n0.750000 0.988988 0.284553 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Nd",
"O"
],
"chemical_system": "Nd-O-Sr",
"density": 6.330404336535173,
"density_atomic": 0.06063556732548236,
"volume": 461.7751797340384,
"volume_molar": 9.931696899402425,
"formula_full": "Sr4 Nd8 O16",
"formula_reduced": "SrNd2O4",
"formula_anonymous": "AB2C4",
"energy": -223.20828673,
"energy_per_atom": -7.971724526071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.21628673,
"band_gap": 3.4216,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0085187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.707000Z",
"spacegroup": 62
}
]
}