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=11482",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=11480",
"results": [
{
"id": "mp-1190692",
"created_at": "2022-09-04T14:46:28.828404Z",
"structure_string": "Y4 Co14 B6\n1.0\n-2.524715 -4.372935 0.000009\n-2.525908 4.373623 -0.000004\n0.000011 0.000019 -12.717063\nY Co B\n4 14 6\ndirect\n0.999979 0.000000 0.999995 Y\n0.999992 0.000000 0.499833 Y\n0.999989 0.000000 0.260961 Y\n0.000006 0.000000 0.739155 Y\n0.333328 0.666693 0.999953 Co\n0.666635 0.333307 0.999953 Co\n0.499992 0.000000 0.154245 Co\n0.499986 0.500005 0.154453 Co\n0.999981 0.499995 0.154453 Co\n0.500003 0.000000 0.845662 Co\n0.500003 0.500000 0.845735 Co\n0.000004 0.500000 0.845735 Co\n0.499988 0.000000 0.384433 Co\n0.499987 0.500001 0.384442 Co\n0.999986 0.499999 0.384442 Co\n0.499998 0.000000 0.615472 Co\n0.499998 0.500000 0.615507 Co\n0.999997 0.500000 0.615507 Co\n0.333363 0.666749 0.499892 B\n0.666614 0.333251 0.499892 B\n0.333096 0.666231 0.268241 B\n0.666865 0.333769 0.268241 B\n0.666639 0.333268 0.731899 B\n0.333371 0.666732 0.731899 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Co",
"B"
],
"chemical_system": "B-Co-Y",
"density": 7.363304355526309,
"density_atomic": 0.08544217402037656,
"volume": 280.89172911583915,
"volume_molar": 7.04820637939739,
"formula_full": "Y4 Co14 B6",
"formula_reduced": "Y2Co7B3",
"formula_anonymous": "A2B3C7",
"energy": -174.86710002,
"energy_per_atom": -7.2861291675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.86710002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5213044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.618000Z",
"spacegroup": 191
},
{
"id": "mp-4978",
"created_at": "2022-09-04T14:46:32.241561Z",
"structure_string": "Ti4 Al2 N2\n1.0\n1.500558 -2.599042 0.000000\n1.500558 2.599042 0.000000\n0.000000 0.000000 13.651209\nTi Al N\n4 2 2\ndirect\n0.333333 0.666667 0.414642 Ti\n0.666667 0.333333 0.585358 Ti\n0.666667 0.333333 0.914642 Ti\n0.333333 0.666667 0.085358 Ti\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Al",
"N"
],
"chemical_system": "Al-N-Ti",
"density": 4.264332478435478,
"density_atomic": 0.0751316265866136,
"volume": 106.47979237847862,
"volume_molar": 8.015453722484668,
"formula_full": "Ti4 Al2 N2",
"formula_reduced": "Ti2AlN",
"formula_anonymous": "ABC2",
"energy": -65.82970843999999,
"energy_per_atom": -8.228713554999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.10770844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0253166,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.991000Z",
"spacegroup": 194
},
{
"id": "mp-1095371",
"created_at": "2022-09-04T14:46:37.788353Z",
"structure_string": "Li4 Yb4 Sb4\n1.0\n4.663346 0.000000 0.000000\n0.000000 7.661791 0.000000\n0.000000 0.000000 8.257367\nLi Yb Sb\n4 4 4\ndirect\n0.250000 0.156659 0.925625 Li\n0.250000 0.656659 0.574375 Li\n0.750000 0.843341 0.074375 Li\n0.750000 0.343341 0.425625 Li\n0.250000 0.007052 0.293437 Yb\n0.250000 0.507052 0.206563 Yb\n0.750000 0.992948 0.706563 Yb\n0.750000 0.492948 0.793437 Yb\n0.250000 0.269778 0.596617 Sb\n0.250000 0.769778 0.903383 Sb\n0.750000 0.730222 0.403383 Sb\n0.750000 0.230222 0.096617 Sb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Sb"
],
"chemical_system": "Li-Sb-Yb",
"density": 6.793191950804781,
"density_atomic": 0.040673516179355336,
"volume": 295.0322747382938,
"volume_molar": 14.806049060141644,
"formula_full": "Li4 Yb4 Sb4",
"formula_reduced": "LiYbSb",
"formula_anonymous": "ABC",
"energy": -42.30441626,
"energy_per_atom": -3.525368021666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.53641626,
"band_gap": 0.7322000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.363000Z",
"spacegroup": 62
},
{
"id": "mp-1202032",
"created_at": "2022-09-04T14:46:28.645413Z",
"structure_string": "Fe4 Sn4 O24\n1.0\n7.047513 0.000000 0.000000\n0.000000 7.047513 0.000000\n0.000000 0.000000 7.047513\nFe Sn O\n4 4 24\ndirect\n0.750000 0.250000 0.250000 Fe\n0.250000 0.250000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.750000 0.750000 Sn\n0.750000 0.750000 0.250000 Sn\n0.750000 0.250000 0.750000 Sn\n0.250000 0.250000 0.250000 Sn\n0.179757 0.394750 0.506021 O\n0.820243 0.394750 0.493979 O\n0.820243 0.605250 0.506021 O\n0.179757 0.605250 0.493979 O\n0.506021 0.179757 0.394750 O\n0.493979 0.820243 0.394750 O\n0.506021 0.820243 0.605250 O\n0.493979 0.179757 0.605250 O\n0.394750 0.506021 0.179757 O\n0.394750 0.493979 0.820243 O\n0.605250 0.506021 0.820243 O\n0.605250 0.493979 0.179757 O\n0.320243 0.105250 0.993979 O\n0.679757 0.105250 0.006021 O\n0.679757 0.894750 0.993979 O\n0.320243 0.894750 0.006021 O\n0.993979 0.320243 0.105250 O\n0.006021 0.679757 0.105250 O\n0.993979 0.679757 0.894750 O\n0.006021 0.320243 0.894750 O\n0.105250 0.993979 0.320243 O\n0.105250 0.006021 0.679757 O\n0.894750 0.993979 0.679757 O\n0.894750 0.006021 0.320243 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-O-Sn",
"density": 5.133945066842165,
"density_atomic": 0.0914202324802326,
"volume": 350.0319254484419,
"volume_molar": 6.587317267326072,
"formula_full": "Fe4 Sn4 O24",
"formula_reduced": "FeSnO6",
"formula_anonymous": "ABC6",
"energy": -190.27485351,
"energy_per_atom": -5.9460891721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.09085351,
"band_gap": 0.6926999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.572000Z",
"spacegroup": 201
},
{
"id": "mp-1105552",
"created_at": "2022-09-04T14:46:35.055983Z",
"structure_string": "Nb10 Ga6\n1.0\n3.897323 -6.750361 0.000000\n3.897323 6.750361 0.000000\n0.000000 0.000000 5.300213\nNb Ga\n10 6\ndirect\n0.666667 0.333333 0.000000 Nb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.666667 0.333333 0.500000 Nb\n0.755521 0.755521 0.750000 Nb\n0.244479 0.000000 0.750000 Nb\n0.000000 0.244479 0.750000 Nb\n0.244479 0.244479 0.250000 Nb\n0.755521 0.000000 0.250000 Nb\n0.000000 0.755521 0.250000 Nb\n0.395381 0.395381 0.750000 Ga\n0.604619 0.000000 0.750000 Ga\n0.000000 0.604619 0.750000 Ga\n0.604619 0.604619 0.250000 Ga\n0.395381 0.000000 0.250000 Ga\n0.000000 0.395381 0.250000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"Ga"
],
"chemical_system": "Ga-Nb",
"density": 8.022865335964202,
"density_atomic": 0.05737243262509838,
"volume": 278.879581497832,
"volume_molar": 10.496575592936477,
"formula_full": "Nb10 Ga6",
"formula_reduced": "Nb5Ga3",
"formula_anonymous": "A3B5",
"energy": -123.09393221,
"energy_per_atom": -7.693370763125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.09393221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.863000Z",
"spacegroup": 193
},
{
"id": "mp-1205011",
"created_at": "2022-09-04T14:46:32.866327Z",
"structure_string": "Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.364914624906901,
"density_atomic": 0.08363609562154714,
"volume": 1913.0496086761282,
"volume_molar": 7.200408765194101,
"formula_full": "Sr8 H48 Cl16 O88",
"formula_reduced": "SrH6Cl2O11",
"formula_anonymous": "AB2C6D11",
"energy": -828.98463621,
"energy_per_atom": -5.181153976312499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -768.52863621,
"band_gap": 5.314500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.335000Z",
"spacegroup": 14
},
{
"id": "mp-726700",
"created_at": "2022-09-04T14:46:32.918453Z",
"structure_string": "K12 Te4 S16\n1.0\n-6.505398 6.505398 6.505398\n6.505398 -6.505398 6.505398\n6.505398 6.505398 -6.505398\nK Te S\n12 4 16\ndirect\n0.250000 0.500000 0.750000 K\n0.500000 0.250000 0.750000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.750000 0.250000 K\n0.750000 0.500000 0.250000 K\n0.000000 0.250763 0.250763 K\n0.749237 0.749237 0.000000 K\n0.749237 0.000000 0.749237 K\n0.250763 0.250763 0.000000 K\n0.250763 0.000000 0.250763 K\n0.000000 0.749237 0.749237 K\n0.452751 0.000000 0.000000 Te\n0.547249 0.547249 0.547249 Te\n0.000000 0.000000 0.452751 Te\n0.000000 0.452751 0.000000 Te\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.499690 0.202716 0.202716 S\n0.296974 0.797284 0.000000 S\n0.296974 0.000000 0.797284 S\n0.500310 0.703026 0.703026 S\n0.703026 0.703026 0.500310 S\n0.703026 0.500310 0.703026 S\n0.000000 0.797284 0.296974 S\n0.202716 0.202716 0.499690 S\n0.797284 0.000000 0.296974 S\n0.000000 0.296974 0.797284 S\n0.797284 0.296974 0.000000 S\n0.202716 0.499690 0.202716 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Te",
"S"
],
"chemical_system": "K-S-Te",
"density": 2.2506949205631708,
"density_atomic": 0.029058177446700893,
"volume": 1101.2390594246683,
"volume_molar": 20.72442695707924,
"formula_full": "K12 Te4 S16",
"formula_reduced": "K3TeS4",
"formula_anonymous": "AB3C4",
"energy": -120.62750378,
"energy_per_atom": -3.769609493125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.57950378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9954099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.898000Z",
"spacegroup": 217
},
{
"id": "mp-28945",
"created_at": "2022-09-04T14:46:32.923546Z",
"structure_string": "Si2 Ni1 P3\n1.0\n-1.758608 2.663771 5.577036\n1.758608 -2.663771 5.577036\n1.758608 2.663771 -5.577036\nSi Ni P\n2 1 3\ndirect\n0.592368 0.834793 0.757574 Si\n0.922781 0.165207 0.757574 Si\n0.247648 0.500000 0.747648 Ni\n0.003820 0.000000 0.003820 P\n0.326296 0.337905 0.988392 P\n0.650487 0.662095 0.988392 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Si",
"Ni",
"P"
],
"chemical_system": "Ni-P-Si",
"density": 3.3016828488297008,
"density_atomic": 0.05741453874951175,
"volume": 104.5031472982272,
"volume_molar": 10.4888777148823,
"formula_full": "Si2 Ni1 P3",
"formula_reduced": "Si2NiP3",
"formula_anonymous": "AB2C3",
"energy": -34.47309496,
"energy_per_atom": -5.745515826666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.47309496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009371,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.594000Z",
"spacegroup": 44
},
{
"id": "mp-2336",
"created_at": "2022-09-04T14:46:35.593037Z",
"structure_string": "Pr1 Al4\n1.0\n-2.147663 2.147663 5.677721\n2.147663 -2.147663 5.677721\n2.147663 2.147663 -5.677721\nPr Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.611992 0.611992 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.388008 0.388008 0.000000 Al\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Pr",
"Al"
],
"chemical_system": "Al-Pr",
"density": 3.944501881789452,
"density_atomic": 0.047731347486543424,
"volume": 104.75296138265563,
"volume_molar": 12.616741569463928,
"formula_full": "Pr1 Al4",
"formula_reduced": "PrAl4",
"formula_anonymous": "AB4",
"energy": -21.33838147,
"energy_per_atom": -4.267676294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.33838147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.724000Z",
"spacegroup": 139
},
{
"id": "mp-556084",
"created_at": "2022-09-04T14:46:33.487685Z",
"structure_string": "K4 Cl4 O12\n1.0\n4.736659 0.000000 0.000000\n0.000000 5.719557 0.000000\n0.000000 0.000000 13.665051\nK Cl O\n4 4 12\ndirect\n0.996419 0.250000 0.353412 K\n0.003581 0.750000 0.646588 K\n0.496419 0.750000 0.146588 K\n0.503581 0.250000 0.853412 K\n0.534315 0.750000 0.413044 Cl\n0.965685 0.750000 0.913044 Cl\n0.034315 0.250000 0.086956 Cl\n0.465685 0.250000 0.586956 Cl\n0.006576 0.538345 0.848756 O\n0.493424 0.538345 0.348756 O\n0.161397 0.250000 0.555432 O\n0.006576 0.961655 0.848756 O\n0.838603 0.750000 0.444568 O\n0.506576 0.038345 0.651244 O\n0.338603 0.250000 0.055432 O\n0.993424 0.038345 0.151244 O\n0.661397 0.750000 0.944568 O\n0.506576 0.461655 0.651244 O\n0.493424 0.961655 0.348756 O\n0.993424 0.461655 0.151244 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Cl",
"O"
],
"chemical_system": "Cl-K-O",
"density": 2.1987449898896556,
"density_atomic": 0.054023687689611716,
"volume": 370.2079746001091,
"volume_molar": 11.14722266758181,
"formula_full": "K4 Cl4 O12",
"formula_reduced": "KClO3",
"formula_anonymous": "ABC3",
"energy": -94.27024629,
"energy_per_atom": -4.7135123145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.02624629000002,
"band_gap": 5.5725,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.026000Z",
"spacegroup": 62
},
{
"id": "mp-1201534",
"created_at": "2022-09-04T14:46:32.241152Z",
"structure_string": "Ce6 Ge26 Os8\n1.0\n9.105891 0.000000 0.000000\n0.000000 9.105891 0.000000\n0.000000 0.000000 9.105891\nCe Ge Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Ce\n0.500000 0.250000 0.000000 Ce\n0.750000 0.000000 0.500000 Ce\n0.000000 0.500000 0.250000 Ce\n0.500000 0.750000 0.000000 Ce\n0.250000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.804755 0.353448 0.500000 Ge\n0.646552 0.500000 0.804755 Ge\n0.500000 0.195245 0.646552 Ge\n0.195245 0.646552 0.500000 Ge\n0.353448 0.500000 0.195245 Ge\n0.500000 0.804755 0.353448 Ge\n0.804755 0.646552 0.500000 Ge\n0.646552 0.500000 0.195245 Ge\n0.195245 0.353448 0.500000 Ge\n0.353448 0.500000 0.804755 Ge\n0.500000 0.804755 0.646552 Ge\n0.500000 0.195245 0.353448 Ge\n0.304755 0.000000 0.853448 Ge\n0.146552 0.304755 0.000000 Ge\n0.000000 0.146552 0.695245 Ge\n0.695245 0.000000 0.146552 Ge\n0.853448 0.695245 0.000000 Ge\n0.000000 0.853448 0.304755 Ge\n0.304755 0.000000 0.146552 Ge\n0.146552 0.695245 0.000000 Ge\n0.695245 0.000000 0.853448 Ge\n0.853448 0.304755 0.000000 Ge\n0.000000 0.146552 0.304755 Ge\n0.000000 0.853448 0.695245 Ge\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Os"
],
"chemical_system": "Ce-Ge-Os",
"density": 9.349552843744753,
"density_atomic": 0.05297764504461519,
"volume": 755.0354487503918,
"volume_molar": 11.367324377911565,
"formula_full": "Ce6 Ge26 Os8",
"formula_reduced": "Ce3Ge13Os4",
"formula_anonymous": "A3B4C13",
"energy": -259.73999917,
"energy_per_atom": -6.493499979249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.73999917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3053335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.476000Z",
"spacegroup": 223
},
{
"id": "mp-1076923",
"created_at": "2022-09-04T14:46:37.785596Z",
"structure_string": "Ta4\n1.0\n22.698565 0.000000 0.000000\n0.000000 22.698565 0.000000\n0.000000 0.000000 2.404058\nTa\n4\ndirect\n0.318632 0.818632 0.000000 Ta\n0.681368 0.181368 0.000000 Ta\n0.818632 0.681368 0.000000 Ta\n0.181368 0.318632 0.000000 Ta\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Ta"
],
"chemical_system": "Ta",
"density": 0.9703330921975528,
"density_atomic": 0.003229373268876708,
"volume": 1238.6304297958543,
"volume_molar": 186.48016994624834,
"formula_full": "Ta4",
"formula_reduced": "Ta",
"formula_anonymous": "A",
"energy": -26.84558027,
"energy_per_atom": -6.7113950675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.84558027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8204823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.907000Z",
"spacegroup": 127
}
]
}