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_magnetic&page=3",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic",
"results": [
{
"id": "mp-582753",
"created_at": "2022-09-04T14:43:01.053732Z",
"structure_string": "Tl44 Te22\n1.0\n4.586437 8.131885 0.000000\n-4.586437 8.131885 0.000000\n0.000000 5.179549 31.645175\nTl Te\n44 22\ndirect\n0.403450 0.205746 0.311820 Tl\n0.205746 0.403450 0.811820 Tl\n0.482481 0.681061 0.413630 Tl\n0.008029 0.834175 0.428589 Tl\n0.717777 0.196892 0.809575 Tl\n0.526217 0.055958 0.435237 Tl\n0.561946 0.710257 0.001706 Tl\n0.169536 0.045702 0.759447 Tl\n0.045702 0.169536 0.259447 Tl\n0.794254 0.596550 0.188180 Tl\n0.517679 0.034527 0.122937 Tl\n0.991971 0.165825 0.571411 Tl\n0.944042 0.473783 0.064763 Tl\n0.196892 0.717777 0.309575 Tl\n0.734434 0.254861 0.144684 Tl\n0.834175 0.008029 0.928589 Tl\n0.392993 0.307838 0.697264 Tl\n0.307838 0.392993 0.197264 Tl\n0.482321 0.965473 0.877063 Tl\n0.265566 0.745139 0.855316 Tl\n0.954298 0.830464 0.740553 Tl\n0.055958 0.526217 0.935237 Tl\n0.607007 0.692162 0.302736 Tl\n0.438054 0.289743 0.998294 Tl\n0.106236 0.154778 0.462877 Tl\n0.517519 0.318939 0.586370 Tl\n0.282223 0.803108 0.190425 Tl\n0.845222 0.893764 0.037123 Tl\n0.165825 0.991971 0.071411 Tl\n0.254861 0.734434 0.644684 Tl\n0.692162 0.607007 0.802736 Tl\n0.473783 0.944042 0.564763 Tl\n0.745139 0.265566 0.355316 Tl\n0.154778 0.106236 0.962877 Tl\n0.965473 0.482321 0.377063 Tl\n0.681061 0.482481 0.913630 Tl\n0.318939 0.517519 0.086370 Tl\n0.803108 0.282223 0.690425 Tl\n0.289743 0.438054 0.498294 Tl\n0.710257 0.561946 0.501706 Tl\n0.596550 0.794254 0.688180 Tl\n0.893764 0.845222 0.537123 Tl\n0.830464 0.954298 0.240553 Tl\n0.034527 0.517679 0.622937 Tl\n0.773646 0.906914 0.351957 Te\n0.093086 0.226354 0.148043 Te\n0.981135 0.481581 0.726297 Te\n0.906914 0.773646 0.851957 Te\n0.226354 0.093086 0.648043 Te\n0.321171 0.453131 0.394750 Te\n0.396748 0.603252 0.750000 Te\n0.019078 0.185835 0.870855 Te\n0.219769 0.711594 0.984633 Te\n0.546869 0.678829 0.105250 Te\n0.711594 0.219769 0.484633 Te\n0.814165 0.980922 0.629145 Te\n0.603252 0.396748 0.250000 Te\n0.518419 0.018865 0.773703 Te\n0.453131 0.321171 0.894750 Te\n0.980922 0.814165 0.129145 Te\n0.780231 0.288406 0.015367 Te\n0.678829 0.546869 0.605250 Te\n0.185835 0.019078 0.370855 Te\n0.018865 0.518419 0.273703 Te\n0.288406 0.780231 0.515367 Te\n0.481581 0.981135 0.226297 Te\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Tl",
"Te"
],
"chemical_system": "Te-Tl",
"density": 8.300979597604575,
"density_atomic": 0.02796016806412159,
"volume": 2360.5008327790065,
"volume_molar": 21.53828527135212,
"formula_full": "Tl44 Te22",
"formula_reduced": "Tl2Te",
"formula_anonymous": "AB2",
"energy": -202.20705282,
"energy_per_atom": -3.063743224545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.92305282,
"band_gap": 0.6448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0487556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.152000Z",
"spacegroup": 15
},
{
"id": "mp-1234321",
"created_at": "2022-09-04T14:43:00.661629Z",
"structure_string": "Rb2 Ca1 Nb2 Te2 O12\n1.0\n-5.412062 0.124002 -5.393843\n5.413082 -5.413082 0.125020\n-5.288059 -5.288059 0.000000\nRb Ca Nb Te O\n2 1 2 2 12\ndirect\n0.858442 0.325211 0.320779 Rb\n0.141558 0.674789 0.679221 Rb\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.841775 0.918185 0.329113 O\n0.612449 0.311649 0.943775 O\n0.247774 0.933675 0.935643 O\n0.257455 0.330044 0.327799 O\n0.257455 0.330044 0.914746 O\n0.247774 0.933675 0.316582 O\n0.158225 0.081815 0.670887 O\n0.387551 0.688351 0.056225 O\n0.752226 0.066325 0.064357 O\n0.742545 0.669956 0.672201 O\n0.742545 0.669956 0.085254 O\n0.752226 0.066325 0.683418 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Ca",
"Nb",
"Te",
"O"
],
"chemical_system": "Ca-Nb-O-Rb-Te",
"density": 4.593147632806319,
"density_atomic": 0.0622676682043341,
"volume": 305.134278316809,
"volume_molar": 9.671376709078102,
"formula_full": "Rb2 Ca1 Nb2 Te2 O12",
"formula_reduced": "Rb2CaNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.3581912,
"energy_per_atom": -7.018852168421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.1141912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.428000Z",
"spacegroup": 12
},
{
"id": "mp-1516644",
"created_at": "2022-09-04T14:43:01.188875Z",
"structure_string": "Sr2 Tb1 Nb1 O6\n1.0\n0.000000 -4.232794 -4.232794\n4.232794 0.000000 -4.232794\n4.232794 -4.232794 0.000000\nSr Tb Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Nb\n0.762687 0.237313 0.237313 O\n0.237313 0.762687 0.762687 O\n0.762687 0.237313 0.762687 O\n0.237313 0.762687 0.237313 O\n0.762687 0.762687 0.237313 O\n0.237313 0.237313 0.762687 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr-Tb",
"density": 5.726588315356275,
"density_atomic": 0.06593083949038243,
"volume": 151.67408874656806,
"volume_molar": 9.134027120765646,
"formula_full": "Sr2 Tb1 Nb1 O6",
"formula_reduced": "Sr2TbNbO6",
"formula_anonymous": "ABC2D6",
"energy": -81.73567813,
"energy_per_atom": -8.173567813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.61367813,
"band_gap": 2.8842,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.677000Z",
"spacegroup": 225
},
{
"id": "mp-634431",
"created_at": "2022-09-04T14:43:00.732662Z",
"structure_string": "K4 H4 C4 O12\n1.0\n5.719832 0.000000 0.000000\n0.000000 3.771372 0.000000\n0.000000 3.507741 14.768774\nK H C O\n4 4 4 12\ndirect\n0.522909 0.964021 0.664845 K\n0.022909 0.035979 0.835155 K\n0.477091 0.035979 0.335155 K\n0.977091 0.964021 0.164845 K\n0.189340 0.514943 0.513220 H\n0.689340 0.485057 0.986780 H\n0.810660 0.485057 0.486780 H\n0.310660 0.514943 0.013220 H\n0.014538 0.615057 0.618638 C\n0.514538 0.384943 0.881362 C\n0.985462 0.384943 0.381362 C\n0.485462 0.615057 0.118638 C\n0.033118 0.707783 0.693091 O\n0.533118 0.292217 0.806909 O\n0.966882 0.292217 0.306909 O\n0.466882 0.707783 0.193091 O\n0.820633 0.560894 0.581064 O\n0.320633 0.439106 0.918936 O\n0.179367 0.439106 0.418936 O\n0.679367 0.560894 0.081064 O\n0.218729 0.569852 0.576145 O\n0.718729 0.430148 0.923855 O\n0.781271 0.430148 0.423855 O\n0.281271 0.569852 0.076145 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O",
"density": 2.0872850262506235,
"density_atomic": 0.07533280723773915,
"volume": 318.5862956661042,
"volume_molar": 7.994047986284407,
"formula_full": "K4 H4 C4 O12",
"formula_reduced": "KHCO3",
"formula_anonymous": "ABCD3",
"energy": -159.56341544,
"energy_per_atom": -6.648475643333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.31941544,
"band_gap": 4.9811,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.347000Z",
"spacegroup": 14
},
{
"id": "mp-567313",
"created_at": "2022-09-04T14:43:00.719219Z",
"structure_string": "Te3\n1.0\n2.253370 -3.902951 0.000000\n2.253370 3.902951 0.000000\n0.000000 0.000000 5.962127\nTe\n3\ndirect\n0.000000 0.269108 0.333333 Te\n0.269108 0.000000 0.666667 Te\n0.730892 0.730892 0.000000 Te\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Te"
],
"chemical_system": "Te",
"density": 6.0612779692512415,
"density_atomic": 0.02860648050856755,
"volume": 104.87134197097436,
"volume_molar": 21.051666101310115,
"formula_full": "Te3",
"formula_reduced": "Te",
"formula_anonymous": "A",
"energy": -9.42984729,
"energy_per_atom": -3.1432824299999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.42984729,
"band_gap": 0.5124000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.31e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.070000Z",
"spacegroup": 154
},
{
"id": "mp-556145",
"created_at": "2022-09-04T14:43:00.804464Z",
"structure_string": "Na8 As8 O16\n1.0\n5.171219 0.000000 0.000000\n0.000000 6.794183 0.000000\n0.000000 0.000000 15.512049\nNa As O\n8 8 16\ndirect\n0.253675 0.597834 0.801876 Na\n0.753675 0.402166 0.698124 Na\n0.246325 0.097834 0.198124 Na\n0.253675 0.097834 0.698124 Na\n0.246325 0.597834 0.301876 Na\n0.746325 0.902166 0.301876 Na\n0.746325 0.402166 0.198124 Na\n0.753675 0.902166 0.801876 Na\n0.256570 0.598625 0.085057 As\n0.756570 0.401375 0.414943 As\n0.743430 0.901375 0.585057 As\n0.243430 0.598625 0.585057 As\n0.256570 0.098625 0.414943 As\n0.743430 0.401375 0.914943 As\n0.243430 0.098625 0.914943 As\n0.756570 0.901375 0.085057 As\n0.299614 0.929843 0.833553 O\n0.569581 0.187262 0.370183 O\n0.799614 0.070157 0.666447 O\n0.200386 0.429843 0.166447 O\n0.430419 0.812738 0.629817 O\n0.930419 0.187262 0.870183 O\n0.799614 0.570157 0.833553 O\n0.930419 0.687262 0.629817 O\n0.299614 0.429843 0.666447 O\n0.069581 0.812738 0.129817 O\n0.430419 0.312738 0.870183 O\n0.700386 0.570157 0.333553 O\n0.069581 0.312738 0.370183 O\n0.569581 0.687262 0.129817 O\n0.200386 0.929843 0.333553 O\n0.700386 0.070157 0.166447 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 3.1665248050509405,
"density_atomic": 0.05871521285308343,
"volume": 545.0035594705251,
"volume_molar": 10.256525468226668,
"formula_full": "Na8 As8 O16",
"formula_reduced": "NaAsO2",
"formula_anonymous": "ABC2",
"energy": -186.63706049,
"energy_per_atom": -5.8324081403125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.64506049,
"band_gap": 3.6341,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.146000Z",
"spacegroup": 61
},
{
"id": "mp-13384",
"created_at": "2022-09-04T14:43:00.570657Z",
"structure_string": "Er2 Ag2 P4 Se12\n1.0\n3.326783 -5.762156 0.000000\n3.326783 5.762156 0.000000\n0.000000 0.000000 15.231708\nEr Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 Er\n0.000000 0.000000 0.250000 Er\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.675328 P\n0.666667 0.333333 0.824672 P\n0.333333 0.666667 0.324672 P\n0.333333 0.666667 0.175328 P\n0.022131 0.343785 0.131565 Se\n0.656215 0.678347 0.131565 Se\n0.321653 0.977869 0.131565 Se\n0.656215 0.977869 0.368435 Se\n0.321653 0.343785 0.368435 Se\n0.022131 0.678347 0.368435 Se\n0.977869 0.656215 0.868435 Se\n0.343785 0.321653 0.868435 Se\n0.678347 0.022131 0.868435 Se\n0.343785 0.022131 0.631565 Se\n0.678347 0.656215 0.631565 Se\n0.977869 0.321653 0.631565 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Er",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-Er-P-Se",
"density": 4.611299664482155,
"density_atomic": 0.034248527910416666,
"volume": 583.9667051475521,
"volume_molar": 17.583648487759877,
"formula_full": "Er2 Ag2 P4 Se12",
"formula_reduced": "ErAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -95.09736286999998,
"energy_per_atom": -4.7548681434999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.43336287,
"band_gap": 1.7618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.832000Z",
"spacegroup": 163
},
{
"id": "mp-1190778",
"created_at": "2022-09-04T14:43:00.670245Z",
"structure_string": "Zn3 As2 H8 O12\n1.0\n5.497138 0.000000 0.000000\n-0.117540 6.074865 0.000000\n-0.774030 -0.270240 7.671136\nZn As H O\n3 2 8 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.808881 0.241117 0.896436 Zn\n0.191119 0.758883 0.103564 Zn\n0.336742 0.260027 0.128833 As\n0.663258 0.739973 0.871167 As\n0.249070 0.213400 0.728419 H\n0.750930 0.786600 0.271581 H\n0.098223 0.225872 0.540696 H\n0.901777 0.774128 0.459304 H\n0.750434 0.407497 0.527706 H\n0.249566 0.592503 0.472294 H\n0.770981 0.310471 0.334073 H\n0.229019 0.689529 0.665927 H\n0.225736 0.481242 0.237534 O\n0.774264 0.518758 0.762466 O\n0.642088 0.303014 0.106799 O\n0.357912 0.696986 0.893201 O\n0.310965 0.025200 0.251776 O\n0.689035 0.974800 0.748224 O\n0.167783 0.196319 0.932790 O\n0.832217 0.803681 0.067210 O\n0.267329 0.223961 0.600890 O\n0.732671 0.776039 0.399110 O\n0.783926 0.272133 0.459226 O\n0.216074 0.727867 0.540774 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Zn",
"density": 3.540050119966701,
"density_atomic": 0.09759039044314144,
"volume": 256.17276338868237,
"volume_molar": 6.1708337600192795,
"formula_full": "Zn3 As2 H8 O12",
"formula_reduced": "Zn3As2(H2O3)4",
"formula_anonymous": "A2B3C8D12",
"energy": -137.94503843,
"energy_per_atom": -5.5178015372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.70103843,
"band_gap": 2.9298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.779000Z",
"spacegroup": 2
},
{
"id": "mp-1113151",
"created_at": "2022-09-04T14:43:00.821413Z",
"structure_string": "Cs3 Y1 F6\n1.0\n0.000000 5.041285 5.041285\n5.041285 0.000000 5.041285\n5.041285 5.041285 0.000000\nCs Y F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Y\n0.782454 0.217546 0.217546 F\n0.217546 0.217546 0.782454 F\n0.217546 0.782454 0.782454 F\n0.217546 0.782454 0.217546 F\n0.782454 0.217546 0.782454 F\n0.782454 0.782454 0.217546 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Y",
"F"
],
"chemical_system": "Cs-F-Y",
"density": 3.8986324439736926,
"density_atomic": 0.039025300310359105,
"volume": 256.24402427328766,
"volume_molar": 15.431375830825951,
"formula_full": "Cs3 Y1 F6",
"formula_reduced": "Cs3YF6",
"formula_anonymous": "AB3C6",
"energy": -55.9831171,
"energy_per_atom": -5.59831171,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.2111171,
"band_gap": 5.9892,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.967000Z",
"spacegroup": 225
},
{
"id": "mp-1093771",
"created_at": "2022-09-04T14:43:00.799667Z",
"structure_string": "Sr2 Zn1 Ag1\n1.0\n-6.536265 6.721546 9.241152\n6.536265 -6.721546 9.241152\n6.536265 6.721546 -9.241152\nSr Zn Ag\n2 1 1\ndirect\n0.263811 0.000000 0.263811 Sr\n0.736189 0.000000 0.736189 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Ag"
],
"chemical_system": "Ag-Sr-Zn",
"density": 0.3563595337811546,
"density_atomic": 0.0024630603876534254,
"volume": 1623.9959117733315,
"volume_molar": 244.4982993590886,
"formula_full": "Sr2 Zn1 Ag1",
"formula_reduced": "Sr2ZnAg",
"formula_anonymous": "ABC2",
"energy": -3.24057299,
"energy_per_atom": -0.8101432475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.24057299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.242000Z",
"spacegroup": 71
},
{
"id": "mp-554572",
"created_at": "2022-09-04T14:43:01.002956Z",
"structure_string": "K12 Nb4 P8 O36\n1.0\n17.935591 0.000000 0.000000\n0.000000 5.294443 0.000000\n0.000000 0.013209 9.940168\nK Nb P O\n12 4 8 36\ndirect\n0.863038 0.756224 0.076521 K\n0.636962 0.756224 0.576521 K\n0.426479 0.249744 0.041925 K\n0.363038 0.243776 0.423479 K\n0.136962 0.243776 0.923479 K\n0.704905 0.250938 0.957567 K\n0.204905 0.749062 0.542433 K\n0.295095 0.749062 0.042433 K\n0.795095 0.250938 0.457567 K\n0.073521 0.249744 0.541925 K\n0.573521 0.750256 0.958075 K\n0.926479 0.750256 0.458075 K\n0.410763 0.764151 0.685775 Nb\n0.589237 0.235849 0.314225 Nb\n0.910763 0.235849 0.814225 Nb\n0.089237 0.764151 0.185775 Nb\n0.710933 0.744640 0.263899 P\n0.210933 0.255360 0.236101 P\n0.961097 0.263141 0.170858 P\n0.461097 0.736859 0.329142 P\n0.789067 0.744640 0.763899 P\n0.038903 0.736859 0.829142 P\n0.289067 0.255360 0.736101 P\n0.538903 0.263141 0.670858 P\n0.419556 0.774315 0.864273 O\n0.403115 0.749016 0.444108 O\n0.698978 0.747698 0.112778 O\n0.301022 0.252302 0.887222 O\n0.070985 0.773409 0.689024 O\n0.976892 0.939964 0.858449 O\n0.596885 0.250984 0.555892 O\n0.080444 0.774315 0.364273 O\n0.662939 0.523236 0.332006 O\n0.291365 0.282400 0.190270 O\n0.708635 0.717600 0.809730 O\n0.523108 0.939964 0.358449 O\n0.837061 0.523236 0.832006 O\n0.096885 0.749016 0.944108 O\n0.023108 0.060036 0.141551 O\n0.499062 0.527849 0.659712 O\n0.919556 0.225685 0.635727 O\n0.677634 0.993629 0.332202 O\n0.903115 0.250984 0.055892 O\n0.208635 0.282400 0.690270 O\n0.429015 0.773409 0.189024 O\n0.322366 0.006371 0.667798 O\n0.791365 0.717600 0.309730 O\n0.822366 0.993629 0.832202 O\n0.162939 0.476764 0.167994 O\n0.801022 0.747698 0.612778 O\n0.929015 0.226591 0.310976 O\n0.198978 0.252302 0.387222 O\n0.177634 0.006371 0.167798 O\n0.999062 0.472151 0.840288 O\n0.500938 0.472151 0.340288 O\n0.476892 0.060036 0.641551 O\n0.580444 0.225685 0.135727 O\n0.000938 0.527849 0.159712 O\n0.570985 0.226591 0.810976 O\n0.337061 0.476764 0.667994 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Nb",
"P",
"O"
],
"chemical_system": "K-Nb-O-P",
"density": 2.928346142139179,
"density_atomic": 0.06356551310876728,
"volume": 943.9080574608703,
"volume_molar": 9.473911977545882,
"formula_full": "K12 Nb4 P8 O36",
"formula_reduced": "K3NbP2O9",
"formula_anonymous": "AB2C3D9",
"energy": -442.12862591,
"energy_per_atom": -7.368810431833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.39662591,
"band_gap": 2.8040000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.004000Z",
"spacegroup": 14
},
{
"id": "mp-1246144",
"created_at": "2022-09-04T14:43:01.015330Z",
"structure_string": "Ba8 Co2 N8\n1.0\n7.301796 -0.062983 0.678214\n2.588992 6.283868 -0.257545\n2.840166 1.998322 9.060689\nBa Co N\n8 2 8\ndirect\n0.811132 0.607276 0.157387 Ba\n0.188868 0.392724 0.842613 Ba\n0.679315 0.173450 0.030611 Ba\n0.320685 0.826550 0.969389 Ba\n0.772506 0.436008 0.650310 Ba\n0.227494 0.563992 0.349690 Ba\n0.243525 0.940298 0.550264 Ba\n0.756475 0.059702 0.449736 Ba\n0.816683 0.815653 0.785637 Co\n0.183317 0.184347 0.214363 Co\n0.974772 0.728123 0.602311 N\n0.025228 0.271877 0.397689 N\n0.991083 0.845507 0.863298 N\n0.008917 0.154493 0.136702 N\n0.743161 0.580360 0.900523 N\n0.256839 0.419640 0.099477 N\n0.389934 0.948613 0.231806 N\n0.610066 0.051387 0.768194 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.349093661706277,
"density_atomic": 0.04364457673791139,
"volume": 412.42237513474373,
"volume_molar": 13.798142197971949,
"formula_full": "Ba8 Co2 N8",
"formula_reduced": "Ba4CoN4",
"formula_anonymous": "AB4C4",
"energy": -104.25261108,
"energy_per_atom": -5.791811726666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.36461108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.501000Z",
"spacegroup": 2
}
]
}