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=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=60",
"results": [
{
"id": "mp-865095",
"created_at": "2022-09-04T14:39:13.532060Z",
"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n0.000000 4.285644 4.285644\n4.285644 0.000000 4.285644\n4.285644 4.285644 0.000000\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.180658 0.180658 0.458027 H\n0.180658 0.458027 0.180658 H\n0.458027 0.180658 0.180658 H\n0.180658 0.180658 0.180658 H\n0.819342 0.819342 0.819342 H\n0.541973 0.819342 0.819342 H\n0.819342 0.541973 0.819342 H\n0.819342 0.819342 0.541973 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.775253 0.224747 0.775253 F\n0.224747 0.775253 0.775253 F\n0.775253 0.775253 0.224747 F\n0.224747 0.224747 0.775253 F\n0.775253 0.224747 0.224747 F\n0.224747 0.775253 0.224747 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Na",
"Ga",
"H",
"N",
"F"
],
"chemical_system": "F-Ga-H-N-Na",
"density": 2.5608487355892477,
"density_atomic": 0.11433895871784497,
"volume": 157.4266566867967,
"volume_molar": 5.266919366356027,
"formula_full": "Na1 Ga1 H8 N2 F6",
"formula_reduced": "NaGaH8(NF3)2",
"formula_anonymous": "ABC2D6E8",
"energy": -90.24703903,
"energy_per_atom": -5.013724390555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.75303903,
"band_gap": 5.8587,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.711000Z",
"spacegroup": 225
},
{
"id": "mp-6709",
"created_at": "2022-09-04T14:39:16.084748Z",
"structure_string": "Ca6 La6 B10 O30\n1.0\n5.302342 -9.183926 0.000000\n5.302342 9.183926 0.000000\n0.000000 0.000000 6.444576\nCa La B O\n6 6 10 30\ndirect\n0.473013 0.526987 0.764182 Ca\n0.946027 0.473013 0.264182 Ca\n0.526987 0.053973 0.264182 Ca\n0.473013 0.946027 0.764182 Ca\n0.053973 0.526987 0.764182 Ca\n0.526987 0.473013 0.264182 Ca\n0.155615 0.844385 0.079512 La\n0.311230 0.155615 0.579512 La\n0.844385 0.688770 0.579512 La\n0.155615 0.311230 0.079512 La\n0.688770 0.844385 0.079512 La\n0.844385 0.155615 0.579512 La\n0.000000 0.000000 0.746164 B\n0.333333 0.666667 0.098176 B\n0.666667 0.333333 0.598176 B\n0.000000 0.000000 0.246164 B\n0.802062 0.197938 0.047816 B\n0.604125 0.802062 0.547816 B\n0.197938 0.395875 0.547816 B\n0.802062 0.604125 0.047816 B\n0.395875 0.197938 0.047816 B\n0.197938 0.802062 0.547816 B\n0.180853 0.590427 0.097505 O\n0.590427 0.409573 0.597505 O\n0.409573 0.819147 0.097505 O\n0.590427 0.180853 0.597505 O\n0.819147 0.409573 0.597505 O\n0.409573 0.590427 0.097505 O\n0.225933 0.774067 0.745031 O\n0.451867 0.225933 0.245031 O\n0.774067 0.548133 0.245031 O\n0.774067 0.225933 0.245031 O\n0.225933 0.451867 0.745031 O\n0.548133 0.774067 0.745031 O\n0.628196 0.928422 0.446340 O\n0.699774 0.628196 0.946340 O\n0.928422 0.300226 0.946340 O\n0.071578 0.699774 0.446340 O\n0.300226 0.371804 0.446340 O\n0.371804 0.071578 0.946340 O\n0.300226 0.928422 0.446340 O\n0.628196 0.699774 0.446340 O\n0.071578 0.371804 0.446340 O\n0.928422 0.628196 0.946340 O\n0.699774 0.071578 0.946340 O\n0.371804 0.300226 0.946340 O\n0.075294 0.924706 0.739528 O\n0.150587 0.075294 0.239528 O\n0.924706 0.849413 0.239528 O\n0.075294 0.150587 0.739528 O\n0.849413 0.924706 0.739528 O\n0.924706 0.075294 0.239528 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"La",
"B",
"O"
],
"chemical_system": "B-Ca-La-O",
"density": 4.397013342819205,
"density_atomic": 0.08284816361160441,
"volume": 627.6542259135415,
"volume_molar": 7.268888648192666,
"formula_full": "Ca6 La6 B10 O30",
"formula_reduced": "Ca3La3(BO3)5",
"formula_anonymous": "A3B3C5D15",
"energy": -435.0084660300001,
"energy_per_atom": -8.365547423653847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.39846603,
"band_gap": 4.1370000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.699000Z",
"spacegroup": 186
},
{
"id": "mp-714972",
"created_at": "2022-09-04T14:39:13.511280Z",
"structure_string": "V16 O2\n1.0\n8.883982 0.000000 0.000000\n0.000000 8.883982 0.000000\n0.000000 0.000000 3.026229\nV O\n16 2\ndirect\n0.129098 0.383304 0.500000 V\n0.870902 0.616696 0.500000 V\n0.629098 0.116696 0.000000 V\n0.370902 0.883304 0.000000 V\n0.383304 0.129098 0.500000 V\n0.616696 0.870902 0.500000 V\n0.116696 0.629098 0.000000 V\n0.883304 0.370902 0.000000 V\n0.655056 0.344944 0.500000 V\n0.344944 0.655056 0.500000 V\n0.155056 0.155056 0.000000 V\n0.844944 0.844944 0.000000 V\n0.880707 0.119293 0.500000 V\n0.119293 0.880707 0.500000 V\n0.380707 0.380707 0.000000 V\n0.619293 0.619293 0.000000 V\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 5.889081685415719,
"density_atomic": 0.07536251381142146,
"volume": 238.84553592574076,
"volume_molar": 7.990896873569153,
"formula_full": "V16 O2",
"formula_reduced": "V8O",
"formula_anonymous": "AB8",
"energy": -138.88122892,
"energy_per_atom": -7.71562382888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.30722892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.392877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.926000Z",
"spacegroup": 136
},
{
"id": "mp-14836",
"created_at": "2022-09-04T14:39:11.967655Z",
"structure_string": "Pr16 Si8 Se12 O28\n1.0\n-6.131574 6.131574 7.328695\n6.131574 -6.131574 7.328695\n6.131574 6.131574 -7.328695\nPr Si Se O\n16 8 12 28\ndirect\n0.922370 0.422370 0.844740 Pr\n0.172370 0.827630 0.000000 Pr\n0.827630 0.172370 0.000000 Pr\n0.577630 0.077630 0.155260 Pr\n0.827630 0.827630 0.655260 Pr\n0.577630 0.422370 0.500000 Pr\n0.922370 0.077630 0.500000 Pr\n0.172370 0.172370 0.344740 Pr\n0.540778 0.301014 0.760236 Pr\n0.540778 0.780542 0.239764 Pr\n0.698986 0.459222 0.239764 Pr\n0.530542 0.790778 0.739764 Pr\n0.051014 0.790778 0.260236 Pr\n0.209222 0.469458 0.260236 Pr\n0.209222 0.948986 0.739764 Pr\n0.219458 0.459222 0.760236 Pr\n0.781101 0.904906 0.123805 Si\n0.781101 0.657296 0.876195 Si\n0.095094 0.218899 0.876195 Si\n0.407296 0.031101 0.376195 Si\n0.654906 0.031101 0.623805 Si\n0.968899 0.592704 0.623805 Si\n0.968899 0.345094 0.376195 Si\n0.342704 0.218899 0.123805 Si\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.375000 0.478654 0.603654 Se\n0.228654 0.125000 0.603654 Se\n0.521346 0.625000 0.396346 Se\n0.875000 0.771346 0.396346 Se\n0.375000 0.771346 0.896346 Se\n0.521346 0.125000 0.896346 Se\n0.228654 0.625000 0.103654 Se\n0.875000 0.478654 0.103654 Se\n0.264609 0.264609 0.000000 O\n0.014609 0.514609 0.500000 O\n0.485391 0.985391 0.500000 O\n0.735391 0.735391 0.000000 O\n0.705363 0.480326 0.774963 O\n0.705363 0.930400 0.225037 O\n0.519674 0.294637 0.225037 O\n0.680400 0.955363 0.725037 O\n0.230326 0.955363 0.274963 O\n0.044637 0.319600 0.274963 O\n0.044637 0.769674 0.725037 O\n0.069600 0.294637 0.774963 O\n0.798921 0.557138 0.522929 O\n0.034208 0.275992 0.477071 O\n0.442862 0.201079 0.477071 O\n0.025992 0.048921 0.741784 O\n0.307138 0.284208 0.258216 O\n0.951079 0.974008 0.258216 O\n0.715792 0.692862 0.741784 O\n0.724008 0.965792 0.522929 O\n0.951079 0.692862 0.977071 O\n0.715792 0.974008 0.022929 O\n0.307138 0.048921 0.022929 O\n0.724008 0.201079 0.758216 O\n0.442862 0.965792 0.241784 O\n0.798921 0.275992 0.241784 O\n0.034208 0.557138 0.758216 O\n0.025992 0.284208 0.977071 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Pr",
"Si",
"Se",
"O"
],
"chemical_system": "O-Pr-Se-Si",
"density": 5.837913677272693,
"density_atomic": 0.05806967384008718,
"volume": 1102.124323553871,
"volume_molar": 10.370543455408116,
"formula_full": "Pr16 Si8 Se12 O28",
"formula_reduced": "Pr4Si2Se3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -503.53653129,
"energy_per_atom": -7.86775830140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.63653129,
"band_gap": 2.3437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.009000Z",
"spacegroup": 141
},
{
"id": "mp-1189694",
"created_at": "2022-09-04T14:39:13.573463Z",
"structure_string": "Au4 N4 Cl12\n1.0\n11.143758 0.000000 0.000000\n0.000000 6.153686 0.000000\n0.000000 5.909225 7.924094\nAu N Cl\n4 4 12\ndirect\n0.623932 0.850315 0.661440 Au\n0.123932 0.149685 0.838560 Au\n0.376068 0.149685 0.338560 Au\n0.876068 0.850315 0.161440 Au\n0.588282 0.471133 0.777577 N\n0.088282 0.528867 0.722423 N\n0.411718 0.528867 0.222423 N\n0.911718 0.471133 0.277577 N\n0.790554 0.803716 0.542580 Cl\n0.290554 0.196284 0.957420 Cl\n0.209446 0.196284 0.457420 Cl\n0.709446 0.803716 0.042580 Cl\n0.657887 0.317754 0.510269 Cl\n0.157887 0.682246 0.989731 Cl\n0.342113 0.682246 0.489731 Cl\n0.842113 0.317754 0.010269 Cl\n0.455953 0.880532 0.786929 Cl\n0.955953 0.119468 0.713071 Cl\n0.544047 0.119468 0.213071 Cl\n0.044047 0.880532 0.286929 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Au",
"N",
"Cl"
],
"chemical_system": "Au-Cl-N",
"density": 3.878883203130657,
"density_atomic": 0.036805555140257296,
"volume": 543.3962325465467,
"volume_molar": 16.362043004244985,
"formula_full": "Au4 N4 Cl12",
"formula_reduced": "AuNCl3",
"formula_anonymous": "ABC3",
"energy": -61.37592746,
"energy_per_atom": -3.068796373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.56392746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.809000Z",
"spacegroup": 14
},
{
"id": "mp-6575",
"created_at": "2022-09-04T14:39:13.623559Z",
"structure_string": "Ba32 Na8 B24 O72\n1.0\n-8.019220 8.019220 8.019220\n8.019220 -8.019220 8.019220\n8.019220 8.019220 -8.019220\nBa Na B O\n32 8 24 72\ndirect\n0.001361 0.751361 0.250000 Ba\n0.751361 0.001361 0.750000 Ba\n0.751361 0.250000 0.001361 Ba\n0.750000 0.498639 0.748639 Ba\n0.748639 0.750000 0.498639 Ba\n0.250000 0.001361 0.751361 Ba\n0.750000 0.751361 0.001361 Ba\n0.250000 0.748639 0.498639 Ba\n0.498639 0.250000 0.748639 Ba\n0.001361 0.750000 0.751361 Ba\n0.748639 0.498639 0.250000 Ba\n0.498639 0.748639 0.750000 Ba\n0.998639 0.248639 0.750000 Ba\n0.248639 0.998639 0.250000 Ba\n0.248639 0.750000 0.998639 Ba\n0.250000 0.501361 0.251361 Ba\n0.251361 0.250000 0.501361 Ba\n0.750000 0.998639 0.248639 Ba\n0.250000 0.248639 0.998639 Ba\n0.750000 0.251361 0.501361 Ba\n0.501361 0.750000 0.251361 Ba\n0.998639 0.250000 0.248639 Ba\n0.251361 0.501361 0.750000 Ba\n0.501361 0.251361 0.250000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.250000 Na\n0.250000 0.500000 0.000000 Na\n0.000000 0.250000 0.500000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.750000 0.500000 0.000000 Na\n0.000000 0.750000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.733592 0.983592 0.967184 B\n0.483592 0.233592 0.467184 B\n0.016408 0.483592 0.750000 B\n0.233592 0.266408 0.750000 B\n0.233592 0.467184 0.483592 B\n0.266408 0.750000 0.233592 B\n0.750000 0.016408 0.483592 B\n0.467184 0.483592 0.233592 B\n0.750000 0.233592 0.266408 B\n0.516408 0.250000 0.983592 B\n0.967184 0.733592 0.983592 B\n0.983592 0.967184 0.733592 B\n0.250000 0.766408 0.733592 B\n0.532816 0.516408 0.766408 B\n0.250000 0.983592 0.516408 B\n0.733592 0.250000 0.766408 B\n0.766408 0.532816 0.516408 B\n0.766408 0.733592 0.250000 B\n0.983592 0.516408 0.250000 B\n0.516408 0.766408 0.532816 B\n0.266408 0.016408 0.032816 B\n0.483592 0.750000 0.016408 B\n0.032816 0.266408 0.016408 B\n0.016408 0.032816 0.266408 B\n0.355599 0.000994 0.598611 O\n0.794436 0.250000 0.705564 O\n0.250000 0.044436 0.455564 O\n0.411129 0.455564 0.705564 O\n0.250000 0.705564 0.794436 O\n0.044436 0.088871 0.794436 O\n0.088871 0.794436 0.044436 O\n0.794436 0.044436 0.088871 O\n0.500994 0.145395 0.402383 O\n0.098611 0.500994 0.855599 O\n0.145395 0.243013 0.644401 O\n0.256987 0.402383 0.401389 O\n0.243013 0.644401 0.145395 O\n0.855599 0.098611 0.500994 O\n0.402383 0.401389 0.256987 O\n0.855599 0.256987 0.354605 O\n0.098611 0.097617 0.243013 O\n0.097617 0.243013 0.098611 O\n0.401389 0.644401 0.999006 O\n0.402383 0.500994 0.145395 O\n0.145395 0.402383 0.500994 O\n0.354605 0.855599 0.256987 O\n0.644401 0.999006 0.401389 O\n0.243013 0.098611 0.097617 O\n0.354605 0.999006 0.097617 O\n0.999006 0.401389 0.644401 O\n0.500994 0.855599 0.098611 O\n0.256987 0.354605 0.855599 O\n0.644401 0.145395 0.243013 O\n0.401389 0.256987 0.402383 O\n0.999006 0.097617 0.354605 O\n0.097617 0.354605 0.999006 O\n0.499006 0.854605 0.597617 O\n0.901389 0.499006 0.144401 O\n0.854605 0.756987 0.355599 O\n0.743013 0.597617 0.598611 O\n0.756987 0.355599 0.854605 O\n0.144401 0.901389 0.499006 O\n0.597617 0.598611 0.743013 O\n0.144401 0.743013 0.645395 O\n0.901389 0.902383 0.756987 O\n0.902383 0.756987 0.901389 O\n0.598611 0.355599 0.000994 O\n0.597617 0.499006 0.854605 O\n0.854605 0.597617 0.499006 O\n0.645395 0.144401 0.743013 O\n0.455564 0.250000 0.044436 O\n0.756987 0.901389 0.902383 O\n0.645395 0.000994 0.902383 O\n0.000994 0.598611 0.355599 O\n0.499006 0.144401 0.901389 O\n0.743013 0.645395 0.144401 O\n0.705564 0.411129 0.455564 O\n0.598611 0.743013 0.597617 O\n0.000994 0.902383 0.645395 O\n0.902383 0.645395 0.000994 O\n0.544436 0.294436 0.588871 O\n0.955564 0.544436 0.750000 O\n0.294436 0.205564 0.750000 O\n0.294436 0.588871 0.544436 O\n0.205564 0.750000 0.294436 O\n0.750000 0.955564 0.544436 O\n0.588871 0.544436 0.294436 O\n0.750000 0.294436 0.205564 O\n0.955564 0.911129 0.205564 O\n0.911129 0.205564 0.955564 O\n0.544436 0.750000 0.955564 O\n0.205564 0.955564 0.911129 O\n0.455564 0.705564 0.411129 O\n0.044436 0.455564 0.250000 O\n0.705564 0.794436 0.250000 O\n0.355599 0.854605 0.756987 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Ba",
"Na",
"B",
"O"
],
"chemical_system": "B-Ba-Na-O",
"density": 4.821756309986557,
"density_atomic": 0.06592991756122246,
"volume": 2062.7964516065185,
"volume_molar": 9.134154846178664,
"formula_full": "Ba32 Na8 B24 O72",
"formula_reduced": "Ba4Na(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -1003.77519372,
"energy_per_atom": -7.380699953823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.31119372,
"band_gap": 3.9839,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.06019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.186000Z",
"spacegroup": 230
},
{
"id": "mp-667386",
"created_at": "2022-09-04T14:39:11.869867Z",
"structure_string": "Na12 Sr16 Al20 F104\n1.0\n10.397712 0.000000 0.000000\n0.000000 10.397712 0.000000\n0.000000 0.000000 18.601856\nNa Sr Al F\n12 16 20 104\ndirect\n0.500000 0.000000 0.245979 Na\n0.500000 0.000000 0.745979 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.250000 0.750000 Na\n0.000000 0.000000 0.252201 Na\n0.000000 0.500000 0.254021 Na\n0.500000 0.500000 0.247799 Na\n0.250000 0.750000 0.750000 Na\n0.750000 0.750000 0.250000 Na\n0.000000 0.000000 0.747799 Na\n0.000000 0.500000 0.754021 Na\n0.500000 0.500000 0.752201 Na\n0.037437 0.747144 0.944503 Sr\n0.252856 0.037437 0.055497 Sr\n0.537437 0.247144 0.555497 Sr\n0.532047 0.247328 0.924458 Sr\n0.032047 0.747328 0.575542 Sr\n0.247144 0.462563 0.444503 Sr\n0.247328 0.467953 0.075542 Sr\n0.462563 0.752856 0.555497 Sr\n0.467953 0.752672 0.924458 Sr\n0.747144 0.962563 0.055497 Sr\n0.752672 0.532047 0.075542 Sr\n0.752856 0.537437 0.444503 Sr\n0.252672 0.032047 0.424458 Sr\n0.962563 0.252856 0.944503 Sr\n0.747328 0.967953 0.424458 Sr\n0.967953 0.252672 0.575542 Sr\n0.764989 0.005918 0.877630 Al\n0.760303 0.497194 0.884205 Al\n0.739697 0.002806 0.615795 Al\n0.239697 0.502806 0.884205 Al\n0.002806 0.260303 0.384205 Al\n0.250000 0.250000 0.750000 Al\n0.235011 0.994082 0.877630 Al\n0.997194 0.739697 0.384205 Al\n0.994082 0.764989 0.122370 Al\n0.750000 0.750000 0.750000 Al\n0.505918 0.735011 0.377630 Al\n0.260303 0.997194 0.615795 Al\n0.735011 0.494082 0.622370 Al\n0.750000 0.250000 0.250000 Al\n0.250000 0.750000 0.250000 Al\n0.494082 0.264989 0.377630 Al\n0.264989 0.505918 0.622370 Al\n0.502806 0.760303 0.115795 Al\n0.497194 0.239697 0.115795 Al\n0.005918 0.235011 0.122370 Al\n0.093795 0.146171 0.328215 F\n0.797214 0.623715 0.816123 F\n0.090701 0.254259 0.713258 F\n0.872750 0.747177 0.052425 F\n0.200381 0.118582 0.810362 F\n0.590916 0.855261 0.324030 F\n0.353829 0.593795 0.828215 F\n0.136509 0.416869 0.577796 F\n0.376285 0.797214 0.183877 F\n0.254259 0.909299 0.286742 F\n0.416869 0.863491 0.422204 F\n0.636509 0.916869 0.922204 F\n0.252823 0.872750 0.947575 F\n0.110508 0.893094 0.837594 F\n0.074981 0.877840 0.062409 F\n0.622802 0.740424 0.044433 F\n0.409084 0.144739 0.324030 F\n0.926492 0.374189 0.445011 F\n0.855261 0.409084 0.675970 F\n0.618582 0.299619 0.310362 F\n0.387489 0.897834 0.656042 F\n0.881418 0.200381 0.189638 F\n0.897834 0.612511 0.343958 F\n0.425019 0.622160 0.437591 F\n0.877198 0.759576 0.455567 F\n0.123715 0.702786 0.316123 F\n0.590701 0.754259 0.786742 F\n0.602166 0.887489 0.156042 F\n0.759576 0.122802 0.544433 F\n0.377198 0.259576 0.044433 F\n0.372750 0.247177 0.447575 F\n0.623715 0.202786 0.183877 F\n0.090916 0.355261 0.175970 F\n0.700381 0.618582 0.689638 F\n0.627250 0.752823 0.447575 F\n0.612511 0.102166 0.656042 F\n0.893094 0.889492 0.162406 F\n0.646171 0.406205 0.828215 F\n0.122160 0.074981 0.937591 F\n0.406205 0.353829 0.171785 F\n0.086685 0.870448 0.421418 F\n0.106906 0.110508 0.162406 F\n0.863491 0.583131 0.577796 F\n0.240424 0.877198 0.544433 F\n0.389492 0.606906 0.662406 F\n0.413315 0.629552 0.078582 F\n0.853829 0.093795 0.671785 F\n0.586685 0.370448 0.078582 F\n0.127250 0.252823 0.052425 F\n0.247177 0.627250 0.552425 F\n0.625811 0.926492 0.554989 F\n0.574981 0.377840 0.437591 F\n0.644739 0.090916 0.824030 F\n0.118582 0.799619 0.189638 F\n0.925019 0.122160 0.062409 F\n0.909299 0.745741 0.713258 F\n0.297214 0.123715 0.683877 F\n0.112511 0.602166 0.843958 F\n0.122802 0.240424 0.455567 F\n0.870448 0.913315 0.578582 F\n0.259576 0.622802 0.955567 F\n0.129552 0.086685 0.578582 F\n0.606906 0.610508 0.337594 F\n0.702786 0.876285 0.683877 F\n0.622160 0.574981 0.562409 F\n0.393094 0.389492 0.337594 F\n0.876285 0.297214 0.316123 F\n0.874189 0.573508 0.945011 F\n0.740424 0.377198 0.955567 F\n0.426492 0.874189 0.054989 F\n0.889492 0.106906 0.837594 F\n0.583131 0.136509 0.422204 F\n0.146171 0.906205 0.671785 F\n0.102166 0.387489 0.343958 F\n0.381418 0.700381 0.310362 F\n0.906205 0.853829 0.328215 F\n0.377840 0.425019 0.562409 F\n0.409299 0.245741 0.786742 F\n0.745741 0.090701 0.286742 F\n0.202786 0.376285 0.816123 F\n0.144739 0.590916 0.675970 F\n0.916869 0.363491 0.077796 F\n0.370448 0.413315 0.921418 F\n0.073508 0.625811 0.445011 F\n0.573508 0.125811 0.054989 F\n0.887489 0.397834 0.843958 F\n0.754259 0.409299 0.213258 F\n0.877840 0.925019 0.937591 F\n0.909084 0.644739 0.175970 F\n0.752823 0.372750 0.552425 F\n0.747177 0.127250 0.947575 F\n0.299619 0.381418 0.689638 F\n0.363491 0.083131 0.922204 F\n0.125811 0.426492 0.945011 F\n0.083131 0.636509 0.077796 F\n0.397834 0.112511 0.156042 F\n0.610508 0.393094 0.662406 F\n0.799619 0.881418 0.810362 F\n0.629552 0.586685 0.921418 F\n0.355261 0.909084 0.824030 F\n0.913315 0.129552 0.421418 F\n0.593795 0.646171 0.171785 F\n0.245741 0.590701 0.213258 F\n0.374189 0.073508 0.554989 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Na-Sr",
"density": 3.4623362538264115,
"density_atomic": 0.07558084478749727,
"volume": 2011.0915725718924,
"volume_molar": 7.967813507419534,
"formula_full": "Na12 Sr16 Al20 F104",
"formula_reduced": "Na3Sr4Al5F26",
"formula_anonymous": "A3B4C5D26",
"energy": -905.69602511,
"energy_per_atom": -5.958526480986842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -857.64802511,
"band_gap": 7.1266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2344803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.776000Z",
"spacegroup": 86
},
{
"id": "mp-19768",
"created_at": "2022-09-04T14:39:16.172041Z",
"structure_string": "Ni2 As2 Rh2\n1.0\n3.614700 0.000000 0.000000\n0.000000 3.614700 0.000000\n0.000000 0.000000 6.198100\nNi As Rh\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.251562 As\n0.500000 0.000000 0.748438 As\n0.000000 0.500000 0.638218 Rh\n0.500000 0.000000 0.361782 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ni",
"As",
"Rh"
],
"chemical_system": "As-Ni-Rh",
"density": 9.699398093443113,
"density_atomic": 0.07408804813051177,
"volume": 80.984722251429,
"volume_molar": 8.12835661346016,
"formula_full": "Ni2 As2 Rh2",
"formula_reduced": "NiAsRh",
"formula_anonymous": "ABC",
"energy": -38.0139707,
"energy_per_atom": -6.335661783333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.0139707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.277000Z",
"spacegroup": 129
},
{
"id": "mp-19834",
"created_at": "2022-09-04T14:39:13.535490Z",
"structure_string": "Ce1 In1 Cu2\n1.0\n0.000000 3.373258 3.373258\n3.373258 0.000000 3.373258\n3.373258 3.373258 0.000000\nCe In Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"In",
"Cu"
],
"chemical_system": "Ce-Cu-In",
"density": 8.263486958130496,
"density_atomic": 0.05210523016494522,
"volume": 76.76772537684856,
"volume_molar": 11.55765120111015,
"formula_full": "Ce1 In1 Cu2",
"formula_reduced": "CeInCu2",
"formula_anonymous": "ABC2",
"energy": -17.87089235,
"energy_per_atom": -4.4677230875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.87089235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1264778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.362000Z",
"spacegroup": 225
},
{
"id": "mp-1193912",
"created_at": "2022-09-04T14:39:12.475300Z",
"structure_string": "Ti3 Ni20 B6\n1.0\n0.000000 5.234939 5.234939\n5.234939 0.000000 5.234939\n5.234939 5.234939 0.000000\nTi Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.616853 0.616853 0.149441 Ni\n0.616853 0.149441 0.616853 Ni\n0.149441 0.616853 0.616853 Ni\n0.616853 0.616853 0.616853 Ni\n0.383147 0.383147 0.850559 Ni\n0.383147 0.850559 0.383147 Ni\n0.850559 0.383147 0.383147 Ni\n0.383147 0.383147 0.383147 Ni\n0.000000 0.000000 0.341510 Ni\n0.658490 0.000000 0.341510 Ni\n0.000000 0.658490 0.341510 Ni\n0.658490 0.341510 0.000000 Ni\n0.000000 0.341510 0.000000 Ni\n0.000000 0.341510 0.658490 Ni\n0.341510 0.658490 0.000000 Ni\n0.341510 0.000000 0.658490 Ni\n0.341510 0.000000 0.000000 Ni\n0.000000 0.000000 0.658490 Ni\n0.000000 0.658490 0.000000 Ni\n0.658490 0.000000 0.000000 Ni\n0.731259 0.731259 0.268741 B\n0.268741 0.731259 0.268741 B\n0.731259 0.268741 0.268741 B\n0.268741 0.268741 0.731259 B\n0.731259 0.268741 0.731259 B\n0.268741 0.731259 0.731259 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"B"
],
"chemical_system": "B-Ni-Ti",
"density": 8.000138944028125,
"density_atomic": 0.10107252744647191,
"volume": 286.92267555452617,
"volume_molar": 5.958237032500578,
"formula_full": "Ti3 Ni20 B6",
"formula_reduced": "Ti3(Ni10B3)2",
"formula_anonymous": "A3B6C20",
"energy": -191.71300679,
"energy_per_atom": -6.610793337586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.71300679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.558000Z",
"spacegroup": 225
},
{
"id": "mp-11457",
"created_at": "2022-09-04T14:39:12.488178Z",
"structure_string": "Hf1 Rh1\n1.0\n3.277040 0.000000 0.000000\n0.000000 3.277040 0.000000\n0.000000 0.000000 3.277040\nHf Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Hf",
"Rh"
],
"chemical_system": "Hf-Rh",
"density": 13.277643936174565,
"density_atomic": 0.056830930681148834,
"volume": 35.19210359620966,
"volume_molar": 10.596590074843839,
"formula_full": "Hf1 Rh1",
"formula_reduced": "HfRh",
"formula_anonymous": "AB",
"energy": -19.0382795,
"energy_per_atom": -9.51913975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.0382795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.651000Z",
"spacegroup": 221
},
{
"id": "mp-866661",
"created_at": "2022-09-04T14:39:18.558573Z",
"structure_string": "K6 Dy2 As4 S16\n1.0\n9.478940 5.293195 0.000000\n-9.478940 5.293195 0.000000\n0.000000 4.181420 7.994414\nK Dy As S\n6 2 4 16\ndirect\n0.261573 0.738427 0.750000 K\n0.738427 0.261573 0.250000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.995544 0.004456 0.250000 K\n0.004456 0.995544 0.750000 K\n0.243413 0.756587 0.250000 Dy\n0.756587 0.243413 0.750000 Dy\n0.656865 0.902649 0.100535 As\n0.097351 0.343135 0.399465 As\n0.343135 0.097351 0.899465 As\n0.902649 0.656865 0.600535 As\n0.471621 0.124517 0.060972 S\n0.875483 0.528379 0.439028 S\n0.528379 0.875483 0.939028 S\n0.124517 0.471621 0.560972 S\n0.135216 0.844223 0.024112 S\n0.155777 0.864784 0.475888 S\n0.864784 0.155777 0.975888 S\n0.844223 0.135216 0.524112 S\n0.736835 0.757660 0.125879 S\n0.242340 0.263165 0.374121 S\n0.263165 0.242340 0.874121 S\n0.757660 0.736835 0.625879 S\n0.146916 0.500662 0.155916 S\n0.499338 0.853084 0.344084 S\n0.853084 0.499338 0.844084 S\n0.500662 0.146916 0.655916 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Dy",
"As",
"S"
],
"chemical_system": "As-Dy-K-S",
"density": 2.8405928473233093,
"density_atomic": 0.03490307840726284,
"volume": 802.2215024498697,
"volume_molar": 17.253895744470714,
"formula_full": "K6 Dy2 As4 S16",
"formula_reduced": "K3Dy(AsS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -133.94752554,
"energy_per_atom": -4.783840197857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.89952554,
"band_gap": 1.3716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002862,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.823000Z",
"spacegroup": 15
}
]
}