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=1734",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1732",
"results": [
{
"id": "mp-1069723",
"created_at": "2022-09-04T14:39:10.675409Z",
"structure_string": "U1 Cu2 As2\n1.0\n2.029916 -3.515919 0.000000\n2.029916 3.515919 0.000000\n0.000000 0.000000 6.561595\nU Cu As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.364142 Cu\n0.333333 0.666667 0.635858 Cu\n0.666667 0.333333 0.745527 As\n0.333333 0.666667 0.254473 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Cu",
"As"
],
"chemical_system": "As-Cu-U",
"density": 9.12997766592689,
"density_atomic": 0.05338431318919351,
"volume": 93.66047254893111,
"volume_molar": 11.280730986755582,
"formula_full": "U1 Cu2 As2",
"formula_reduced": "U(CuAs)2",
"formula_anonymous": "AB2C2",
"energy": -30.21555635,
"energy_per_atom": -6.04311127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.21555635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1280897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.862000Z",
"spacegroup": 164
},
{
"id": "mp-683949",
"created_at": "2022-09-04T14:39:10.703420Z",
"structure_string": "Al4 P12 N12 Cl36\n1.0\n11.028060 0.000000 0.000000\n0.000000 12.034365 0.000000\n0.000000 0.000000 12.320557\nAl P N Cl\n4 12 12 36\ndirect\n0.102140 0.845385 0.000000 Al\n0.602140 0.154615 0.500000 Al\n0.569969 0.596015 0.000000 Al\n0.069969 0.403985 0.500000 Al\n0.959416 0.341825 0.000000 P\n0.033246 0.967851 0.500000 P\n0.823367 0.026306 0.384016 P\n0.823367 0.026306 0.615984 P\n0.800759 0.481728 0.116283 P\n0.323367 0.973694 0.884016 P\n0.459416 0.658175 0.500000 P\n0.323367 0.973694 0.115984 P\n0.300759 0.518272 0.616283 P\n0.800759 0.481728 0.883717 P\n0.300759 0.518272 0.383717 P\n0.533246 0.032149 0.000000 P\n0.962651 0.997009 0.609317 N\n0.462651 0.002991 0.109317 N\n0.231687 0.485356 0.500000 N\n0.462651 0.002991 0.890683 N\n0.962651 0.997009 0.390683 N\n0.757168 0.065250 0.500000 N\n0.901537 0.388664 0.109380 N\n0.731687 0.514644 0.000000 N\n0.257168 0.934750 0.000000 N\n0.401537 0.611336 0.609380 N\n0.401537 0.611336 0.390620 N\n0.901537 0.388664 0.890620 N\n0.999579 0.890518 0.859766 Cl\n0.063548 0.302738 0.358148 Cl\n0.499579 0.109482 0.359766 Cl\n0.230469 0.102529 0.822467 Cl\n0.174767 0.566492 0.721419 Cl\n0.868991 0.620259 0.818578 Cl\n0.195022 0.040708 0.500000 Cl\n0.563548 0.697262 0.858148 Cl\n0.799292 0.146757 0.723379 Cl\n0.563548 0.697262 0.141852 Cl\n0.437410 0.466143 0.000000 Cl\n0.999579 0.890518 0.140234 Cl\n0.730469 0.897471 0.322467 Cl\n0.695022 0.959292 0.000000 Cl\n0.368991 0.379741 0.681422 Cl\n0.674767 0.433508 0.221419 Cl\n0.499579 0.109482 0.640234 Cl\n0.368991 0.379741 0.318578 Cl\n0.674767 0.433508 0.778581 Cl\n0.299292 0.853243 0.223379 Cl\n0.230469 0.102529 0.177533 Cl\n0.868991 0.620259 0.181422 Cl\n0.799292 0.146757 0.276621 Cl\n0.174767 0.566492 0.278581 Cl\n0.639044 0.632296 0.500000 Cl\n0.448963 0.824770 0.500000 Cl\n0.937410 0.533857 0.500000 Cl\n0.075638 0.804315 0.500000 Cl\n0.575638 0.195685 0.000000 Cl\n0.063548 0.302738 0.641852 Cl\n0.299292 0.853243 0.776621 Cl\n0.948963 0.175230 0.000000 Cl\n0.730469 0.897471 0.677533 Cl\n0.156355 0.675241 0.000000 Cl\n0.656355 0.324759 0.500000 Cl\n0.139044 0.367704 0.000000 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Al",
"P",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-P",
"density": 1.9538960507131236,
"density_atomic": 0.039140586765468534,
"volume": 1635.131337797508,
"volume_molar": 15.385923558287034,
"formula_full": "Al4 P12 N12 Cl36",
"formula_reduced": "AlP3(NCl3)3",
"formula_anonymous": "AB3C3D9",
"energy": -324.49208905,
"energy_per_atom": -5.07018889140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.05608905,
"band_gap": 3.6551,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.789000Z",
"spacegroup": 31
},
{
"id": "mp-569703",
"created_at": "2022-09-04T14:39:10.705579Z",
"structure_string": "Ce20 Mg19 Zn81\n1.0\n12.774257 0.000000 7.375220\n4.258085 12.043685 7.375220\n0.000000 0.000000 14.750441\nCe Mg Zn\n20 19 81\ndirect\n0.153485 0.153485 0.153485 Ce\n0.398032 0.398032 0.805904 Ce\n0.966554 0.966554 0.533446 Ce\n0.171960 0.171960 0.828040 Ce\n0.398032 0.398032 0.398032 Ce\n0.966554 0.533446 0.533446 Ce\n0.805904 0.398032 0.398032 Ce\n0.966554 0.533446 0.966554 Ce\n0.153485 0.153485 0.539545 Ce\n0.153485 0.539545 0.153485 Ce\n0.539545 0.153485 0.153485 Ce\n0.828040 0.171960 0.828040 Ce\n0.398032 0.805904 0.398032 Ce\n0.171960 0.828040 0.171960 Ce\n0.533446 0.966554 0.533446 Ce\n0.828040 0.171960 0.171960 Ce\n0.533446 0.966554 0.966554 Ce\n0.171960 0.828040 0.828040 Ce\n0.533446 0.533446 0.966554 Ce\n0.828040 0.828040 0.171960 Ce\n0.773669 0.440488 0.773669 Mg\n0.440488 0.773669 0.773669 Mg\n0.012173 0.440488 0.773669 Mg\n0.773669 0.012173 0.773669 Mg\n0.773669 0.773669 0.440488 Mg\n0.773669 0.012173 0.440488 Mg\n0.012173 0.773669 0.440488 Mg\n0.440488 0.012173 0.773669 Mg\n0.667849 0.332151 0.332151 Mg\n0.332151 0.332151 0.667849 Mg\n0.332151 0.667849 0.667849 Mg\n0.440488 0.773669 0.012173 Mg\n0.667849 0.332151 0.667849 Mg\n0.773669 0.773669 0.012173 Mg\n0.667849 0.667849 0.332151 Mg\n0.773669 0.440488 0.012173 Mg\n0.250000 0.250000 0.250000 Mg\n0.332151 0.667849 0.332151 Mg\n0.012173 0.773669 0.773669 Mg\n0.201928 0.383677 0.383677 Zn\n0.587125 0.886681 0.349141 Zn\n0.886681 0.349141 0.177053 Zn\n0.239290 0.920237 0.920237 Zn\n0.383677 0.383677 0.201928 Zn\n0.672544 0.672544 0.672544 Zn\n0.177053 0.349141 0.886681 Zn\n0.886681 0.177053 0.587125 Zn\n0.360984 0.546339 0.546339 Zn\n0.587125 0.886681 0.177053 Zn\n0.797125 0.797125 0.797125 Zn\n0.672544 0.672544 0.982368 Zn\n0.547685 0.732244 0.172386 Zn\n0.547685 0.547685 0.172386 Zn\n0.172386 0.547685 0.732244 Zn\n0.383677 0.201928 0.030719 Zn\n0.071438 0.785687 0.071438 Zn\n0.546339 0.546339 0.546339 Zn\n0.785687 0.071438 0.071438 Zn\n0.383677 0.201928 0.383677 Zn\n0.177053 0.349141 0.587125 Zn\n0.349141 0.587125 0.177053 Zn\n0.071438 0.071438 0.785687 Zn\n0.349141 0.886681 0.587125 Zn\n0.000692 0.704666 0.000692 Zn\n0.608625 0.797125 0.797125 Zn\n0.177053 0.587125 0.349141 Zn\n0.172386 0.732244 0.547685 Zn\n0.177053 0.886681 0.587125 Zn\n0.547685 0.547685 0.732244 Zn\n0.732244 0.547685 0.547685 Zn\n0.704666 0.293950 0.000692 Zn\n0.383677 0.383677 0.030719 Zn\n0.293950 0.704666 0.000692 Zn\n0.732244 0.547685 0.172386 Zn\n0.886681 0.177053 0.349141 Zn\n0.000000 0.000000 0.000000 Zn\n0.349141 0.587125 0.886681 Zn\n0.982368 0.672544 0.672544 Zn\n0.177053 0.587125 0.886681 Zn\n0.547685 0.172386 0.547685 Zn\n0.172386 0.547685 0.547685 Zn\n0.177053 0.886681 0.349141 Zn\n0.293950 0.000692 0.704666 Zn\n0.704666 0.000692 0.293950 Zn\n0.000692 0.000692 0.704666 Zn\n0.071438 0.071438 0.071438 Zn\n0.030719 0.201928 0.383677 Zn\n0.886681 0.349141 0.587125 Zn\n0.547685 0.172386 0.732244 Zn\n0.383677 0.030719 0.383677 Zn\n0.349141 0.177053 0.587125 Zn\n0.293950 0.000692 0.000692 Zn\n0.587125 0.349141 0.886681 Zn\n0.000692 0.000692 0.293950 Zn\n0.349141 0.886681 0.177053 Zn\n0.030719 0.383677 0.201928 Zn\n0.000692 0.704666 0.293950 Zn\n0.587125 0.177053 0.349141 Zn\n0.546339 0.360984 0.546339 Zn\n0.383677 0.030719 0.201928 Zn\n0.587125 0.349141 0.177053 Zn\n0.797125 0.797125 0.608625 Zn\n0.920237 0.239290 0.920237 Zn\n0.886681 0.587125 0.349141 Zn\n0.547685 0.732244 0.547685 Zn\n0.546339 0.546339 0.360984 Zn\n0.000692 0.293950 0.704666 Zn\n0.920237 0.920237 0.239290 Zn\n0.797125 0.608625 0.797125 Zn\n0.886681 0.587125 0.177053 Zn\n0.000692 0.293950 0.000692 Zn\n0.587125 0.177053 0.886681 Zn\n0.201928 0.030719 0.383677 Zn\n0.704666 0.000692 0.000692 Zn\n0.672544 0.982368 0.672544 Zn\n0.732244 0.172386 0.547685 Zn\n0.030719 0.383677 0.383677 Zn\n0.920237 0.920237 0.920237 Zn\n0.349141 0.177053 0.886681 Zn\n0.201928 0.383677 0.030719 Zn\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Zn"
],
"chemical_system": "Ce-Mg-Zn",
"density": 6.265224753291921,
"density_atomic": 0.05287875286487831,
"volume": 2269.3424768666046,
"volume_molar": 11.388583190281448,
"formula_full": "Ce20 Mg19 Zn81",
"formula_reduced": "Ce20Mg19Zn81",
"formula_anonymous": "A19B20C81",
"energy": -282.83031349,
"energy_per_atom": -2.3569192790833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.83031349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.598289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.497000Z",
"spacegroup": 216
},
{
"id": "mp-1197121",
"created_at": "2022-09-04T14:39:10.713100Z",
"structure_string": "Sb4 S4 O8 F28\n1.0\n5.218788 0.000000 0.000000\n0.000000 8.289378 0.000000\n-0.174976 0.000000 19.033436\nSb S O F\n4 4 8 28\ndirect\n0.898688 0.596338 0.863159 Sb\n0.101312 0.096338 0.636841 Sb\n0.101312 0.403662 0.136841 Sb\n0.898688 0.903662 0.363159 Sb\n0.486147 0.636178 0.622247 S\n0.513853 0.136178 0.877753 S\n0.513853 0.363822 0.377753 S\n0.486147 0.863822 0.122247 S\n0.450899 0.668104 0.549882 O\n0.549101 0.168104 0.950118 O\n0.549101 0.331896 0.450118 O\n0.450899 0.831896 0.049882 O\n0.387582 0.502039 0.659263 O\n0.612418 0.002039 0.840737 O\n0.612418 0.497961 0.340737 O\n0.387582 0.997961 0.159263 O\n0.099410 0.493255 0.793879 F\n0.900590 0.993255 0.706121 F\n0.900590 0.506745 0.206121 F\n0.099410 0.006745 0.293879 F\n0.618433 0.620608 0.924563 F\n0.381567 0.120608 0.575437 F\n0.381567 0.379392 0.075437 F\n0.618433 0.879392 0.424563 F\n0.039171 0.447826 0.928496 F\n0.960829 0.947826 0.571504 F\n0.960829 0.552174 0.071504 F\n0.039171 0.052174 0.428496 F\n0.598968 0.295143 0.835526 F\n0.401032 0.795143 0.664474 F\n0.401032 0.704857 0.164474 F\n0.598968 0.204857 0.335526 F\n0.675663 0.657404 0.788853 F\n0.324337 0.157404 0.711147 F\n0.324337 0.342596 0.211147 F\n0.675663 0.842596 0.288853 F\n0.088141 0.784386 0.880127 F\n0.911859 0.284386 0.619873 F\n0.911859 0.215614 0.119873 F\n0.088141 0.715614 0.380127 F\n0.778953 0.653764 0.640674 F\n0.221047 0.153764 0.859326 F\n0.221047 0.346236 0.359326 F\n0.778953 0.846236 0.140674 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"S",
"O",
"F"
],
"chemical_system": "F-O-S-Sb",
"density": 2.5717917630864986,
"density_atomic": 0.05343722303284328,
"volume": 823.3960805365385,
"volume_molar": 11.269561586871207,
"formula_full": "Sb4 S4 O8 F28",
"formula_reduced": "SbSO2F7",
"formula_anonymous": "ABC2D7",
"energy": -225.65307096,
"energy_per_atom": -5.1284788854545456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.22107096,
"band_gap": 3.4888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.435000Z",
"spacegroup": 14
},
{
"id": "mp-1068775",
"created_at": "2022-09-04T14:39:10.728290Z",
"structure_string": "Nd1 Si3 Os1\n1.0\n-2.129056 2.129056 4.980152\n2.129056 -2.129056 4.980152\n2.129056 2.129056 -4.980152\nNd Si Os\n1 3 1\ndirect\n0.999078 0.999078 0.000000 Nd\n0.418081 0.418081 0.000000 Si\n0.260980 0.760980 0.500000 Si\n0.760980 0.260980 0.500000 Si\n0.654881 0.654881 0.000000 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Os"
],
"chemical_system": "Nd-Os-Si",
"density": 7.700250611960903,
"density_atomic": 0.05537238698647199,
"volume": 90.2977146573354,
"volume_molar": 10.875710959455779,
"formula_full": "Nd1 Si3 Os1",
"formula_reduced": "NdSi3Os",
"formula_anonymous": "ABC3",
"energy": -35.17428408,
"energy_per_atom": -7.034856816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.38728408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.568000Z",
"spacegroup": 107
},
{
"id": "mp-1205249",
"created_at": "2022-09-04T14:39:10.930760Z",
"structure_string": "H52 C16 S8 N4 O24\n1.0\n7.262691 0.000000 0.000000\n0.000000 15.400567 0.000000\n-7.142135 0.000000 10.416337\nH C S N O\n52 16 8 4 24\ndirect\n0.389120 0.951451 0.526847 H\n0.389120 0.548549 0.026847 H\n0.610880 0.048549 0.473153 H\n0.610880 0.451451 0.973153 H\n0.812673 0.794440 0.464308 H\n0.812673 0.705560 0.964308 H\n0.187327 0.205560 0.535692 H\n0.187327 0.294440 0.035692 H\n0.049260 0.737781 0.596940 H\n0.049260 0.762219 0.096940 H\n0.950740 0.262219 0.403060 H\n0.950740 0.237781 0.903060 H\n0.084353 0.804087 0.493238 H\n0.084353 0.695913 0.993238 H\n0.915647 0.195913 0.506762 H\n0.915647 0.304087 0.006762 H\n0.663579 0.749781 0.246001 H\n0.663579 0.750219 0.746001 H\n0.336421 0.250219 0.753999 H\n0.336421 0.249781 0.253999 H\n0.776689 0.656827 0.215695 H\n0.776689 0.843173 0.715695 H\n0.223311 0.343173 0.784305 H\n0.223311 0.156827 0.284305 H\n0.935519 0.755524 0.274774 H\n0.935519 0.744476 0.774774 H\n0.064481 0.244476 0.725226 H\n0.064481 0.255524 0.225226 H\n0.724542 0.568589 0.354451 H\n0.724542 0.931411 0.854451 H\n0.275458 0.431411 0.645549 H\n0.275458 0.068589 0.145549 H\n0.605931 0.660254 0.383601 H\n0.605931 0.839746 0.883601 H\n0.394069 0.339746 0.616399 H\n0.394069 0.160254 0.116399 H\n0.837596 0.602615 0.516513 H\n0.837596 0.897385 0.016513 H\n0.162404 0.397385 0.483487 H\n0.162404 0.102615 0.983487 H\n0.206799 0.615763 0.558643 H\n0.206799 0.884237 0.058643 H\n0.793201 0.384237 0.441357 H\n0.793201 0.115763 0.941357 H\n0.245742 0.679015 0.453379 H\n0.245742 0.820985 0.953379 H\n0.754258 0.320985 0.546621 H\n0.754258 0.179015 0.046621 H\n0.093150 0.578817 0.397774 H\n0.093150 0.921183 0.897774 H\n0.906850 0.421183 0.602226 H\n0.906850 0.078817 0.102226 H\n0.969738 0.760875 0.498218 C\n0.969738 0.739125 0.998218 C\n0.030262 0.239125 0.501782 C\n0.030262 0.260875 0.001782 C\n0.816071 0.713632 0.277171 C\n0.816071 0.786368 0.777171 C\n0.183929 0.286368 0.722829 C\n0.183929 0.213632 0.222829 C\n0.759640 0.624233 0.417238 C\n0.759640 0.875767 0.917238 C\n0.240360 0.375767 0.582762 C\n0.240360 0.124233 0.082762 C\n0.132329 0.635613 0.459125 C\n0.132329 0.864387 0.959125 C\n0.867671 0.364387 0.540875 C\n0.867671 0.135613 0.040875 C\n0.814181 0.974600 0.291557 S\n0.814181 0.525400 0.791557 S\n0.185819 0.025400 0.708443 S\n0.185819 0.474600 0.208443 S\n0.366151 0.904698 0.357081 S\n0.366151 0.595302 0.857081 S\n0.633849 0.095302 0.642919 S\n0.633849 0.404698 0.142919 S\n0.919532 0.683652 0.412842 N\n0.919532 0.816348 0.912842 N\n0.080468 0.316348 0.587158 N\n0.080468 0.183652 0.087158 N\n0.642627 0.944988 0.162518 O\n0.642627 0.555012 0.662518 O\n0.357373 0.055012 0.837482 O\n0.357373 0.444988 0.337482 O\n0.840632 0.067812 0.311145 O\n0.840632 0.432188 0.811145 O\n0.159368 0.932188 0.688855 O\n0.159368 0.567812 0.188855 O\n0.360858 0.893032 0.480938 O\n0.360858 0.606968 0.980938 O\n0.639142 0.106968 0.519062 O\n0.639142 0.393032 0.019062 O\n0.395874 0.817055 0.326370 O\n0.395874 0.682945 0.826370 O\n0.604126 0.182945 0.673630 O\n0.604126 0.317055 0.173630 O\n0.154654 0.946155 0.256890 O\n0.154654 0.553845 0.756890 O\n0.845346 0.053845 0.743110 O\n0.845346 0.446155 0.243110 O\n0.561089 0.961999 0.397512 O\n0.561089 0.538001 0.897512 O\n0.438911 0.038001 0.602488 O\n0.438911 0.461999 0.102488 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.3413532822199197,
"density_atomic": 0.08926558175132795,
"volume": 1165.0627034473212,
"volume_molar": 6.746318840755678,
"formula_full": "H52 C16 S8 N4 O24",
"formula_reduced": "H13C4S2NO6",
"formula_anonymous": "AB2C4D6E13",
"energy": -584.8607223,
"energy_per_atom": -5.623660791346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.9287223,
"band_gap": 2.7885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4055047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.987000Z",
"spacegroup": 14
},
{
"id": "mp-22792",
"created_at": "2022-09-04T14:39:10.762057Z",
"structure_string": "Mn1 Te1 Pd1\n1.0\n0.000000 3.170838 3.170838\n3.170838 0.000000 3.170838\n3.170838 3.170838 0.000000\nMn Te Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Te",
"Pd"
],
"chemical_system": "Mn-Pd-Te",
"density": 7.525437088302956,
"density_atomic": 0.04705102580751435,
"volume": 63.76056522705783,
"volume_molar": 12.799169957816789,
"formula_full": "Mn1 Te1 Pd1",
"formula_reduced": "MnTePd",
"formula_anonymous": "ABC",
"energy": -18.11446276,
"energy_per_atom": -6.0381542533333326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.11446276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8395046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.411000Z",
"spacegroup": 216
},
{
"id": "mp-2503",
"created_at": "2022-09-04T14:39:10.773974Z",
"structure_string": "Pd14 Se8\n1.0\n5.435028 0.000000 0.000000\n0.000000 7.024266 0.000000\n0.000000 0.000000 10.321027\nPd Se\n14 8\ndirect\n0.349165 0.188875 0.583814 Pd\n0.349165 0.811125 0.416186 Pd\n0.650835 0.311125 0.083814 Pd\n0.650835 0.688875 0.916186 Pd\n0.003555 0.084185 0.774450 Pd\n0.003555 0.915815 0.225550 Pd\n0.996445 0.415815 0.274450 Pd\n0.996445 0.584185 0.725550 Pd\n0.338102 0.371961 0.868769 Pd\n0.338102 0.628039 0.131231 Pd\n0.661898 0.128039 0.368769 Pd\n0.661898 0.871961 0.631231 Pd\n0.675939 0.500000 0.500000 Pd\n0.324061 0.000000 0.000000 Pd\n0.682685 0.324137 0.720672 Se\n0.682685 0.675863 0.279328 Se\n0.317315 0.175863 0.220672 Se\n0.317315 0.824137 0.779328 Se\n0.170313 0.500000 0.500000 Se\n0.829687 0.000000 0.000000 Se\n0.999235 0.000000 0.500000 Se\n0.000765 0.500000 0.000000 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Pd",
"Se"
],
"chemical_system": "Pd-Se",
"density": 8.940849132610548,
"density_atomic": 0.05583378005809197,
"volume": 394.02669812271733,
"volume_molar": 10.785837451331963,
"formula_full": "Pd14 Se8",
"formula_reduced": "Pd7Se4",
"formula_anonymous": "A4B7",
"energy": -110.04683916,
"energy_per_atom": -5.002129052727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.27083916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.239000Z",
"spacegroup": 18
},
{
"id": "mp-28189",
"created_at": "2022-09-04T14:39:10.777034Z",
"structure_string": "Fe2 Se2 Cl14\n1.0\n6.611850 0.000000 0.000000\n0.912014 8.481526 0.000000\n2.507310 0.536727 10.038708\nFe Se Cl\n2 2 14\ndirect\n0.493798 0.125978 0.126293 Fe\n0.752232 0.566067 0.549261 Fe\n0.959603 0.505009 0.083715 Se\n0.183704 0.948171 0.542256 Se\n0.939364 0.046679 0.442392 Cl\n0.991691 0.934482 0.746175 Cl\n0.319690 0.165991 0.560782 Cl\n0.702857 0.365820 0.692181 Cl\n0.822871 0.190622 0.077798 Cl\n0.277583 0.332267 0.205376 Cl\n0.470941 0.928334 0.282710 Cl\n0.424637 0.039573 0.952387 Cl\n0.078162 0.722890 0.121999 Cl\n0.171323 0.466131 0.889331 Cl\n0.688522 0.614373 0.013360 Cl\n0.080385 0.629230 0.514699 Cl\n0.533029 0.768094 0.635741 Cl\n0.693209 0.500088 0.358841 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Se",
"Cl"
],
"chemical_system": "Cl-Fe-Se",
"density": 2.2593100799389814,
"density_atomic": 0.03197405318851095,
"volume": 562.9564664159574,
"volume_molar": 18.834461569495044,
"formula_full": "Fe2 Se2 Cl14",
"formula_reduced": "FeSeCl7",
"formula_anonymous": "ABC7",
"energy": -67.94563733,
"energy_per_atom": -3.7747576294444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.34963733,
"band_gap": 1.3187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.493000Z",
"spacegroup": 1
},
{
"id": "mp-31483",
"created_at": "2022-09-04T14:39:10.791852Z",
"structure_string": "Na20 Tl4 Sn12\n1.0\n13.783420 0.000000 0.000000\n0.000000 7.284450 0.000000\n0.000000 2.998157 11.111318\nNa Tl Sn\n20 4 12\ndirect\n0.892046 0.632532 0.025347 Na\n0.392046 0.367468 0.474653 Na\n0.107954 0.367468 0.974653 Na\n0.607954 0.632532 0.525347 Na\n0.813874 0.554036 0.370797 Na\n0.313874 0.445964 0.129203 Na\n0.186126 0.445964 0.629203 Na\n0.686126 0.554036 0.870797 Na\n0.053421 0.344718 0.336535 Na\n0.553421 0.655282 0.163465 Na\n0.946579 0.655282 0.663465 Na\n0.446579 0.344718 0.836535 Na\n0.812857 0.056893 0.465048 Na\n0.312857 0.943107 0.034952 Na\n0.187143 0.943107 0.534952 Na\n0.687143 0.056893 0.965048 Na\n0.588549 0.040014 0.654632 Na\n0.088549 0.959986 0.845368 Na\n0.411451 0.959986 0.345368 Na\n0.911451 0.040014 0.154632 Na\n0.522107 0.220690 0.111499 Tl\n0.022107 0.779310 0.388501 Tl\n0.477893 0.779310 0.888501 Tl\n0.977893 0.220690 0.611499 Tl\n0.735114 0.340471 0.168493 Sn\n0.235114 0.659529 0.331507 Sn\n0.264886 0.659529 0.831507 Sn\n0.764886 0.340471 0.668493 Sn\n0.593747 0.262407 0.369194 Sn\n0.093747 0.737593 0.130806 Sn\n0.406253 0.737593 0.630806 Sn\n0.906253 0.262407 0.869194 Sn\n0.171974 0.061995 0.222500 Sn\n0.671974 0.938005 0.277500 Sn\n0.828026 0.938005 0.777500 Sn\n0.328026 0.061995 0.722500 Sn\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Sn"
],
"chemical_system": "Na-Sn-Tl",
"density": 4.021524981680485,
"density_atomic": 0.03226882613967756,
"volume": 1115.6278150364635,
"volume_molar": 18.66241038311341,
"formula_full": "Na20 Tl4 Sn12",
"formula_reduced": "Na5TlSn3",
"formula_anonymous": "AB3C5",
"energy": -90.87657132,
"energy_per_atom": -2.5243492033333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.87657132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.722000Z",
"spacegroup": 14
},
{
"id": "mp-1182415",
"created_at": "2022-09-04T14:39:10.797932Z",
"structure_string": "B2 H18 C6 O6\n1.0\n7.872661 0.000000 0.000000\n-3.936331 6.817925 0.000000\n0.000000 0.000000 4.562238\nB H C O\n2 18 6 6\ndirect\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.071754 0.617896 0.250000 H\n0.546142 0.928246 0.250000 H\n0.382104 0.453858 0.250000 H\n0.928246 0.382104 0.750000 H\n0.453858 0.071754 0.750000 H\n0.617896 0.546142 0.750000 H\n0.864305 0.591288 0.445705 H\n0.726984 0.135695 0.445705 H\n0.408712 0.273016 0.445705 H\n0.135695 0.408712 0.945705 H\n0.273016 0.864305 0.945705 H\n0.591288 0.726984 0.945705 H\n0.135695 0.408712 0.554295 H\n0.273016 0.864305 0.554295 H\n0.591288 0.726984 0.554295 H\n0.864305 0.591288 0.054295 H\n0.726984 0.135695 0.054295 H\n0.408712 0.273016 0.054295 H\n0.954416 0.655688 0.250000 C\n0.701272 0.045584 0.250000 C\n0.344312 0.298728 0.250000 C\n0.045584 0.344312 0.750000 C\n0.298728 0.954416 0.750000 C\n0.655688 0.701272 0.750000 C\n0.821780 0.957648 0.250000 O\n0.135869 0.178220 0.250000 O\n0.042352 0.864131 0.250000 O\n0.178220 0.042352 0.750000 O\n0.864131 0.821780 0.750000 O\n0.957648 0.135869 0.750000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-H-O",
"density": 1.4092766793598965,
"density_atomic": 0.13067673361113402,
"volume": 244.87909297782994,
"volume_molar": 4.6084261471675605,
"formula_full": "B2 H18 C6 O6",
"formula_reduced": "BH9(CO)3",
"formula_anonymous": "AB3C3D9",
"energy": -176.97649789000002,
"energy_per_atom": -5.530515559062501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.85449789,
"band_gap": 5.2043,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.003000Z",
"spacegroup": 176
},
{
"id": "mp-654",
"created_at": "2022-09-04T14:39:10.821769Z",
"structure_string": "Ce2 Fe17\n1.0\n6.374318 0.052287 0.853609\n0.753789 6.329807 0.853609\n0.058399 0.052287 6.430953\nCe Fe\n2 17\ndirect\n0.658246 0.658246 0.658246 Ce\n0.341754 0.341754 0.341754 Ce\n0.342136 0.342136 0.843685 Fe\n0.342136 0.843685 0.342136 Fe\n0.095218 0.095218 0.095218 Fe\n0.904782 0.904782 0.904782 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.295882 0.704118 0.000000 Fe\n0.000000 0.295882 0.704118 Fe\n0.704118 0.000000 0.295882 Fe\n0.704118 0.295882 0.000000 Fe\n0.000000 0.704118 0.295882 Fe\n0.295882 0.000000 0.704118 Fe\n0.657864 0.156315 0.657864 Fe\n0.657864 0.657864 0.156315 Fe\n0.156315 0.657864 0.657864 Fe\n0.843685 0.342136 0.342136 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ce",
"Fe"
],
"chemical_system": "Ce-Fe",
"density": 7.893732217405182,
"density_atomic": 0.07345546260086731,
"volume": 258.6601367312832,
"volume_molar": 8.19835659156123,
"formula_full": "Ce2 Fe17",
"formula_reduced": "Ce2Fe17",
"formula_anonymous": "A2B17",
"energy": -155.56440229,
"energy_per_atom": -8.187600120526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.56440229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.5702741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.303000Z",
"spacegroup": 166
}
]
}